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 S P O O O O N N C 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 1 2 3 3 3 3 4 4 5 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 6 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.0176,-1.7974,2.2235;1.9714,-.5865,1.0921;1.5199,.9932,1.2106;1.9769,-.8572,-.4737;3.4932,-.4193,1.4888;-3.3419,2.651,-.175;-1.6877,1.0847,-.16;-.4778,.6523,.2043;-2.463,.1001,-.8431;.2986,1.4402,.8447;-2.1996,2.3312,.135;-.0489,2.7751,1.1918;-1.2742,3.1989,.8343;-2.5913,-1.1576,-.27;-3.0265,.3775,-2.0802;1.1298,-1.8244,-1.1371;4.4439,.3776,.7349;-3.2878,-2.1481,-.9448;-3.7284,-.6186,-2.7433;-3.8612,-1.8804,-2.18;.7335,-1.2873,-2.4862;5.3967,-.5208,-.0081;.6513,3.4068,1.7214;-1.6165,4.1969,1.0702;-2.1395,-1.3675,.6908;-2.9027,1.348,-2.5404;1.7013,-2.7478,-1.2323;.2516,-2.0313,-.5268;3.9325,1.0579,.0526;4.9657,.9838,1.4733;-3.3835,-3.1294,-.5;-4.164,-.4072,-3.7105;-4.4052,-2.6542,-2.7047;1.6019,-1.0787,-3.1109;.1291,-2.0374,-2.9969;.1369,-.3799,-2.4004;6.1373,.094,-.5195;5.9278,-1.1874,.6703;4.883,-1.1204,-.7587; 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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2238.6862702082 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 7.128e-06 Time for diagonalization 0.361 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.199 sec Total time needed 0.564 sec 16 15 8 8 8 8 7 7 6 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 1 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.0176,-1.7974,2.2235;1.9714,-.5865,1.0921;1.5199,.9932,1.2106;1.9769,-.8572,-.4737;3.4932,-.4193,1.4888;-3.3419,2.651,-.175;-1.6877,1.0847,-.16;-.4778,.6523,.2043;-2.463,.1001,-.8431;.2986,1.4402,.8447;-2.1996,2.3312,.135;-.0489,2.7751,1.1918;-1.2742,3.1989,.8343;-2.5913,-1.1576,-.27;-3.0265,.3775,-2.0802;1.1298,-1.8244,-1.1371;4.4439,.3776,.7349;-3.2878,-2.1481,-.9448;-3.7284,-.6186,-2.7433;-3.8612,-1.8804,-2.18;.7335,-1.2873,-2.4862;5.3967,-.5207,-.0081;.6513,3.4068,1.7214;-1.6165,4.1969,1.0702;-2.1395,-1.3675,.6908;-2.9027,1.348,-2.5404;1.7013,-2.7478,-1.2323;.2516,-2.0313,-.5268;3.9325,1.0579,.0526;4.9657,.9838,1.4733;-3.3835,-3.1294,-.5;-4.164,-.4072,-3.7105;-4.4052,-2.6542,-2.7047;1.6019,-1.0787,-3.1109;.1291,-2.0374,-2.9969;.1369,-.3799,-2.4004;6.1373,.094,-.5195;5.9278,-1.1874,.6703;4.883,-1.1204,-.7587; 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" 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.0176,-1.7974,2.2235;1.9714,-.5865,1.0921;1.5199,.9932,1.2106;1.9769,-.8572,-.4737;3.4932,-.4193,1.4888;-3.3419,2.651,-.175;-1.6877,1.0847,-.16;-.4778,.6523,.2043;-2.463,.1001,-.8431;.2986,1.4402,.8447;-2.1996,2.3312,.135;-.0489,2.7751,1.1918;-1.2742,3.1989,.8343;-2.5913,-1.1576,-.27;-3.0265,.3775,-2.0802;1.1298,-1.8244,-1.1371;4.4439,.3776,.7349;-3.2878,-2.1481,-.9448;-3.7284,-.6186,-2.7433;-3.8612,-1.8804,-2.18;.7335,-1.2873,-2.4862;5.3967,-.5208,-.0081;.6513,3.4068,1.7214;-1.6165,4.1969,1.0702;-2.1395,-1.3675,.6908;-2.9027,1.348,-2.5404;1.7013,-2.7478,-1.2323;.2516,-2.0313,-.5268;3.9325,1.0579,.0526;4.9657,.9838,1.4733;-3.3835,-3.1294,-.5;-4.164,-.4072,-3.7105;-4.4052,-2.6542,-2.7047;1.6019,-1.0787,-3.1109;.1291,-2.0374,-2.9969;.1369,-.3799,-2.4004;6.1373,.094,-.5195;5.9278,-1.1874,.6703;4.883,-1.1204,-.7587; 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 2319 GEPOL Volume 2265.1811 GEPOL Surface-area 1254.2822 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1693.87601296 2238.68627021 -3932.56228317 -6775.64055720 2843.07827403 -0.03941713 -3382.27064114 1688.39462818 2.00324651 89.000029824592 89.000029824592 178.000059649183 -126.688591408295 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.4602 -2103.6254 -525.0713 -524.4946 -524.4860 -522.7417 -395.2411 -393.9154 -283.0306 -282.9404 -281.2517 -281.1747 -281.1166 -280.7718 -280.5598 -279.9625 -279.9453 -279.8519 -279.8480 -279.8140 -279.2423 -279.2232 -218.0498 -184.8224 -162.3627 -162.1996 -162.1954 -134.5766 -134.5599 -134.5053 -33.8145 -32.8281 -32.2329 -31.6429 -31.1860 -27.5456 -26.3588 -25.7451 -24.6207 -23.9014 -23.7797 -23.7299 -23.0219 -21.9279 -21.5263 -20.6610 -20.2079 -19.8633 -19.7978 -19.3276 -18.2854 -17.9266 -17.3369 -17.0047 -16.6118 -16.3330 -16.0853 -16.0109 -15.7484 -15.4170 -15.1039 -14.7930 -14.7574 -14.6967 -14.4532 -14.3969 -14.2233 -14.0207 -13.5780 -13.4173 -13.1781 -13.0844 -12.8982 -12.8109 -12.6234 -12.4249 -12.1140 -12.0372 -11.8705 -11.6735 -11.5658 -11.2135 -10.9174 -10.2162 -9.7518 -9.5041 -9.4696 -9.4437 -8.7050 0.0230 1.4624 1.5897 2.0845 3.1069 3.1941 3.5459 3.7132 3.7445 4.0227 4.1334 4.2327 4.5366 4.5489 4.7673 4.9413 4.9961 5.2277 5.2784 5.3911 5.5237 5.5316 5.6909 5.7669 5.8573 5.9533 6.0911 6.1670 6.3250 6.4410 6.6714 6.8508 6.9759 7.1437 7.2170 7.3353 7.5235 7.6342 7.7400 7.8689 7.9619 8.0154 8.0575 8.3426 8.4479 8.4908 8.6567 8.6940 8.9177 9.0040 9.2550 9.3002 9.4872 9.6391 9.7705 9.9123 9.9511 10.1264 10.2621 10.3972 10.5283 10.5550 10.7125 10.8119 11.0559 11.1319 11.3569 11.4341 11.5022 11.8599 11.8931 12.0401 12.1985 12.3313 12.3825 12.7395 12.7537 12.9327 12.9814 13.0419 13.2259 13.3030 13.4393 13.4876 13.6008 13.6292 13.8434 13.9568 14.0294 14.0976 14.1770 14.2772 14.3357 14.4580 14.5306 14.7763 14.7895 14.8898 14.9773 15.0433 15.1430 15.2739 15.3326 15.4630 15.6368 15.7502 15.8339 15.9832 16.0702 16.1467 16.3761 16.4702 16.5896 16.6431 16.8172 17.2205 17.4104 17.5117 17.5484 17.8964 17.9445 18.3076 18.3693 18.4437 18.5519 18.7896 18.8739 19.0978 19.3689 19.4352 19.5991 19.6820 19.8302 20.1341 20.3223 20.4441 20.8117 20.8773 21.0033 21.0400 21.1967 21.2822 21.5421 21.5947 21.6936 21.7438 22.0680 22.3384 22.4467 22.7194 22.9054 23.1044 23.2000 23.4638 23.5023 23.8970 23.9584 24.0885 24.4110 24.4941 24.7486 24.8553 24.9595 25.0148 25.1817 25.3340 25.5155 25.5834 25.7312 25.9071 26.0816 26.3262 26.4408 26.6523 26.7844 26.8508 27.1254 27.2573 27.2871 27.4907 27.5908 27.7922 27.9712 28.1519 28.3659 28.5706 28.7700 29.0778 29.2222 29.3115 29.5954 29.7912 29.8379 29.9779 30.0867 30.2097 30.5157 30.5720 30.8691 31.2530 31.6208 31.8881 31.9211 32.0419 32.1405 32.2898 32.3442 32.5812 32.6360 32.8225 32.8957 33.0205 33.1217 33.3298 33.4417 33.8135 33.8408 34.1318 34.2015 34.4666 34.6209 34.8564 34.9835 35.1523 35.2771 35.3915 35.6893 35.8867 36.0978 36.2889 36.3993 36.6542 36.6954 36.7382 37.0876 37.2548 37.5126 37.5959 37.7970 38.1445 38.2680 38.3445 38.4660 38.7635 38.8301 38.8412 39.1574 39.2264 39.2451 39.6978 39.7714 39.9478 40.0935 40.3268 40.4524 40.6476 40.7602 40.9715 41.3290 41.3685 41.5958 41.8250 41.9159 42.0576 42.2433 42.2936 42.5107 42.6910 42.8115 42.9963 43.0301 43.0899 43.2643 43.3822 43.5376 43.7848 43.8985 44.2662 44.3576 44.5025 44.6262 44.7289 44.8821 44.9812 45.1312 45.2253 45.3968 45.4890 45.7528 45.8081 45.9908 46.1141 46.3905 46.6217 46.7730 46.8866 47.0394 47.2525 47.5028 47.5773 47.7027 47.7653 47.8889 48.2840 48.3357 48.5036 48.7629 48.7721 49.0963 49.1698 49.6635 49.8215 49.9662 50.2304 50.5721 50.6362 50.7242 51.3331 51.6156 51.8371 52.1106 52.3666 52.6269 52.7156 52.9261 53.1114 53.3706 53.5045 53.7932 54.0457 54.3704 54.6429 54.8250 55.1878 55.4943 55.5873 55.8948 56.1573 56.2994 56.6573 56.7823 57.1341 57.4358 57.5446 57.6764 58.2114 58.2820 58.3700 58.6830 58.8515 59.1940 59.3673 59.7350 59.9379 60.2567 60.4240 60.5424 60.8661 61.2980 61.4621 61.9135 62.0984 62.5007 63.0104 63.2955 63.4779 63.5985 63.9247 64.2541 64.4659 64.8797 64.9204 65.3695 65.4756 66.0629 66.1707 66.3135 66.5605 66.8988 67.0130 67.1868 67.4023 67.7260 67.7474 67.9874 68.2446 68.5147 69.1661 69.3203 69.6735 70.0085 70.2126 70.7619 71.1169 71.5377 71.7625 71.8562 72.3138 72.3342 72.5772 72.8929 73.2001 73.3908 73.6107 73.6954 74.1841 74.4999 74.8626 74.9847 75.2596 75.5502 76.0166 76.0551 76.4202 76.6310 76.7869 76.8450 77.0865 77.3539 77.5403 77.6183 77.9909 78.1989 78.3356 78.5746 78.8948 79.0339 79.1751 79.3963 79.4961 79.6713 79.7804 79.8910 80.0157 80.3042 80.5520 80.6132 80.8813 81.1006 81.3845 81.4464 81.8312 82.2390 82.3600 82.4432 82.4888 82.7652 83.0688 83.1346 83.2084 83.6435 83.7038 83.8991 83.9804 84.2251 84.3480 84.5692 84.7548 84.9655 85.0241 85.2996 85.4165 85.5170 85.5935 85.7795 85.9380 86.1034 86.1336 86.3796 86.4654 86.6472 86.8720 86.9160 87.0975 87.1466 87.3372 87.3932 87.6410 87.9038 88.0979 88.3852 88.4574 88.5798 88.6887 88.8525 88.8913 89.1039 89.2183 89.4740 89.5680 89.8964 89.9619 89.9733 90.3125 90.4196 90.5870 90.7179 90.8759 90.9801 91.3534 91.5952 91.9625 92.0537 92.3215 92.6280 92.6620 92.8673 93.0639 93.1641 93.3799 93.5132 93.5479 93.8487 94.0375 94.0525 94.2831 94.6025 94.7563 94.9367 95.0976 95.2946 95.4857 95.7461 95.8167 96.0596 96.4953 96.7053 97.0248 97.1664 97.2176 97.4821 97.5916 97.8213 97.8475 97.9689 98.3882 98.4947 98.6771 99.0476 99.1977 99.4080 99.5544 100.0591 100.1523 100.3268 100.6189 100.7317 100.8409 101.0809 101.4271 101.7665 102.1210 102.2196 102.3648 102.5550 102.6443 103.0950 103.3292 103.6632 104.0020 104.4248 104.6741 104.7097 105.0195 105.3959 105.5413 105.5767 105.6859 105.7523 105.8011 105.9294 106.1627 106.5125 106.5980 106.6401 106.8063 107.1630 107.5902 107.6967 107.8387 107.8577 108.1368 108.2957 108.4656 108.6262 108.7444 108.8882 109.2765 109.3702 109.4643 109.9996 110.1485 110.3379 110.6198 110.9439 111.0995 111.1954 111.4281 111.8261 111.9527 112.1666 112.8119 112.8858 112.9918 113.0596 113.1844 113.8921 113.9683 114.1330 114.1884 114.5732 114.5844 114.7559 114.9208 115.0413 115.1592 115.4268 115.6317 115.8354 116.0833 116.3187 116.5903 117.0483 117.4706 117.7149 118.0824 118.1303 118.2302 118.5920 118.7784 119.0501 119.0907 119.2392 119.5850 119.7374 119.8241 120.0484 120.1585 120.3557 120.6003 120.9424 121.0139 121.2662 121.3116 121.4016 121.8955 122.4883 122.6154 122.6721 122.8175 123.4693 123.7287 123.9116 124.7747 125.1203 125.7649 126.3960 126.4857 126.6726 126.8727 127.1848 127.7867 127.9369 128.2892 128.3904 128.7259 128.8484 129.0370 129.5829 129.6133 129.9745 130.5424 130.6081 130.7725 130.8495 131.6639 132.0438 132.3618 132.6814 133.0777 133.1284 133.4233 133.5444 133.8447 134.0231 134.4967 134.6099 134.6912 134.9937 135.3221 135.4861 135.9294 136.3304 136.8431 136.9063 137.1605 137.3203 137.7429 138.3081 138.5656 138.6422 138.9756 139.4404 140.2635 140.3945 140.7236 141.0776 141.4227 141.6818 142.3683 142.5071 142.6831 143.0798 143.1721 143.4111 143.4724 143.9524 144.0858 144.1769 144.3976 144.4951 144.8692 145.1466 145.2979 145.5444 145.9981 146.6801 147.4561 147.4838 147.5157 147.7274 147.9541 148.3245 148.3731 148.5096 148.6424 148.8450 148.9682 149.1350 149.2092 149.8222 150.3319 150.4967 150.6943 150.9827 151.1520 151.2785 151.6597 151.9603 152.1503 152.2725 152.3615 152.7980 153.8961 154.2013 154.5044 154.6073 154.9419 155.3772 155.4966 155.7954 156.2047 156.5246 156.7103 156.7511 157.2094 157.8474 158.1520 158.4533 158.9862 159.7704 160.1214 160.2603 160.7322 161.3051 162.0962 162.4273 163.1443 163.5263 165.2212 166.2211 167.3702 168.0282 168.4885 168.7696 169.3261 169.7056 171.0763 171.4523 171.7426 172.3456 173.5436 174.7886 177.4379 178.6337 179.0348 180.4570 180.4758 181.8580 183.1790 183.7245 184.5715 185.5258 186.2041 186.5119 186.7919 186.9943 188.0637 188.5913 188.6845 189.2162 189.5361 191.4237 192.1480 193.1587 194.7525 195.3073 196.2963 196.5138 198.2988 198.6251 201.2841 202.5546 202.8834 203.3513 217.0526 228.1375 232.6702 246.3376 247.6993 260.1023 444.3072 525.8219 621.7386 625.5247 631.7063 634.4079 634.6580 635.5040 636.5254 637.4365 638.0311 638.0886 646.6178 647.2710 649.5302 658.1599 888.2673 900.6192 1199.2823 1203.4731 1205.1786 1206.6386 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 S P O O O O N N C 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 -0.427568 0.730599 -0.314331 -0.333329 -0.357371 -0.561398 0.121779 -0.257740 0.153607 0.351508 0.378595 -0.147835 -0.150262 -0.248372 -0.226606 0.058676 0.050299 -0.096971 -0.111829 -0.165442 -0.267659 -0.245908 0.164453 0.154473 0.138003 0.152289 0.124543 0.090334 0.098652 0.106927 0.160830 0.162724 0.162561 0.103442 0.095850 0.085816 0.094592 0.089595 0.082477 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 S P O O O O N N C 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 16.4276 14.2694 8.3143 8.3333 8.3574 8.5614 6.8782 7.2577 5.8464 5.6485 5.6214 6.1478 6.1503 6.2484 6.2266 5.9413 5.9497 6.0970 6.1118 6.1654 6.2677 6.2459 0.8355 0.8455 0.8620 0.8477 0.8755 0.9097 0.9013 0.8931 0.8392 0.8373 0.8374 0.8966 0.9042 0.9142 0.9054 0.9104 0.9175 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 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 -0.4276 0.7306 -0.3143 -0.3333 -0.3574 -0.5614 0.1218 -0.2577 0.1536 0.3515 0.3786 -0.1478 -0.1503 -0.2484 -0.2266 0.0587 0.0503 -0.0970 -0.1118 -0.1654 -0.2677 -0.2459 0.1645 0.1545 0.1380 0.1523 0.1245 0.0903 0.0987 0.1069 0.1608 0.1627 0.1626 0.1034 0.0958 0.0858 0.0946 0.0896 0.0825 2.0086 5.4986 2.1485 2.0585 2.1237 1.9428 3.2391 2.9349 3.5158 4.0173 4.1509 3.9344 3.8995 3.9826 3.9959 3.7649 3.8427 3.8694 3.8770 3.9101 3.9510 3.9373 0.9944 1.0000 1.0275 1.0128 1.0003 1.0169 0.9999 0.9940 0.9897 0.9894 0.9885 1.0056 1.0062 1.0021 1.0075 1.0034 1.0105 2.0086 5.4986 2.1485 2.0585 2.1237 1.9428 3.2391 2.9349 3.5158 4.0173 4.1509 3.9344 3.8995 3.9826 3.9959 3.7649 3.8427 3.8694 3.8770 3.9101 3.9510 3.9373 0.9944 1.0000 1.0275 1.0128 1.0003 1.0169 0.9999 0.9940 0.9897 0.9894 0.9885 1.0056 1.0062 1.0021 1.0075 1.0034 1.0105 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.8954 1.0152 1.1653 1.2733 1.0369 0.8244 0.8209 1.7727 1.0307 0.8849 1.1729 1.6866 1.3372 1.3579 1.1414 1.1325 1.6725 0.9670 0.9704 1.4356 0.9993 1.4418 0.9835 0.9586 0.9838 0.9819 0.9695 0.9923 0.9791 1.4027 0.9820 1.4025 0.9787 0.9805 0.9905 0.9849 0.9884 0.9835 0.9885 0.9858 0 1 1 2 1 3 1 4 2 9 3 15 4 16 5 10 6 7 6 8 6 10 7 9 8 13 8 14 9 11 10 12 11 12 11 22 12 23 13 17 13 24 14 18 14 25 15 20 15 26 15 27 16 21 16 28 16 29 17 19 17 30 18 19 18 31 19 32 20 33 20 34 20 35 21 36 21 37 21 38 -0.021593560 -1693.897606518951 8.89446 -6.70095 2.19351 -5.69899 6.20096 0.50197 -16.07552 14.46239 -1.61313 2.76869 7.03745