Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 41 42 P O O O O O O N N N 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 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.2489,-.1941,.3867;2.1172,-.1769,-1.2194;1.0262,.2791,1.1304;-.2129,-1.6273,-1.3227;-3.23,1.4833,-1.1351;.0843,2.2209,-1.9039;1.185,3.5262,-.4704;-1.6551,-1.4058,.3874;-.3537,-4.1933,.5732;-1.4009,1.3228,.1878;1.7289,-2.9813,.3301;.2537,-2.8721,.7079;2.6676,-1.8905,.8505;-.5287,-1.8821,-.1583;-2.6738,-.6911,-.3518;3.6924,.8377,.6507;-2.4442,.8163,-.4734;-4.0375,-.9582,.2733;-1.014,2.7127,.1268;-.7947,3.2912,1.5134;.2156,2.8692,-.7571;2.0839,-3.9248,.7463;1.8275,-3.0743,-.754;.1684,-2.5749,1.7573;3.6796,-2.1006,.4951;2.7093,-1.9135,1.9429;-2.6818,-1.071,-1.3763;-1.8518,-1.6342,1.3519;4.5515,.4866,.0802;3.9522,.8382,1.7092;3.4659,1.8628,.3548;-.3386,-4.4852,-.3981;-1.3265,-4.1719,.8542;-4.8247,-.4781,-.3036;-4.2412,-2.0287,.288;-4.0892,-.5836,1.297;-1.819,3.2669,-.3648;-.7204,.7095,.6327;1.3309,-.6866,-1.5123;-1.7079,3.1888,2.0985;.0093,2.7815,2.0439;-.5521,4.3515,1.4631;.878,2.3405,-2.4486; 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 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 970 ENuc 2173.6527022156 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 4.051e-05 Time for diagonalization 0.397 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.617 sec 15 8 8 8 8 8 8 7 7 7 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 1 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.2489,-.1941,.3867;2.1172,-.1769,-1.2194;1.0262,.2791,1.1304;-.2129,-1.6273,-1.3227;-3.23,1.4833,-1.1351;.0843,2.2209,-1.9039;1.185,3.5262,-.4704;-1.6551,-1.4058,.3874;-.3537,-4.1933,.5732;-1.4009,1.3228,.1878;1.7289,-2.9813,.3301;.2537,-2.8721,.7079;2.6676,-1.8905,.8505;-.5287,-1.8821,-.1583;-2.6738,-.6911,-.3518;3.6924,.8377,.6507;-2.4442,.8163,-.4734;-4.0375,-.9582,.2733;-1.014,2.7127,.1268;-.7947,3.2912,1.5134;.2156,2.8692,-.7571;2.0839,-3.9248,.7463;1.8275,-3.0743,-.754;.1684,-2.5749,1.7573;3.6796,-2.1006,.4951;2.7093,-1.9135,1.9429;-2.6818,-1.071,-1.3763;-1.8518,-1.6342,1.3519;4.5515,.4866,.0802;3.9522,.8382,1.7092;3.4659,1.8628,.3549;-.3386,-4.4852,-.3981;-1.3265,-4.1719,.8542;-4.8247,-.4781,-.3036;-4.2412,-2.0287,.288;-4.0892,-.5836,1.297;-1.819,3.2669,-.3648;-.7204,.7095,.6327;1.3309,-.6866,-1.5123;-1.7079,3.1888,2.0985;.0093,2.7815,2.0439;-.5521,4.3515,1.4631;.878,2.3405,-2.4486; 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 "1-OCTANOL" 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.2489,-.1941,.3867;2.1172,-.1769,-1.2194;1.0262,.2791,1.1304;-.2129,-1.6273,-1.3227;-3.23,1.4833,-1.1351;.0843,2.2209,-1.9039;1.185,3.5262,-.4704;-1.6551,-1.4058,.3874;-.3537,-4.1933,.5732;-1.4009,1.3228,.1878;1.7289,-2.9813,.3301;.2537,-2.8721,.7079;2.6676,-1.8905,.8505;-.5287,-1.8821,-.1583;-2.6738,-.6911,-.3518;3.6924,.8377,.6507;-2.4442,.8163,-.4734;-4.0375,-.9582,.2733;-1.014,2.7127,.1268;-.7947,3.2912,1.5134;.2156,2.8692,-.7571;2.0839,-3.9248,.7463;1.8275,-3.0743,-.754;.1684,-2.5749,1.7573;3.6796,-2.1006,.4951;2.7093,-1.9135,1.9429;-2.6818,-1.071,-1.3763;-1.8518,-1.6342,1.3519;4.5515,.4866,.0802;3.9522,.8382,1.7092;3.4659,1.8628,.3548;-.3386,-4.4852,-.3981;-1.3265,-4.1719,.8542;-4.8247,-.4781,-.3036;-4.2412,-2.0287,.288;-4.0892,-.5836,1.297;-1.819,3.2669,-.3648;-.7204,.7095,.6327;1.3309,-.6866,-1.5123;-1.7079,3.1888,2.0985;.0093,2.7815,2.0439;-.5521,4.3515,1.4631;.878,2.3405,-2.4486; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2521 GEPOL Volume 2093.6359 GEPOL Surface-area 1201.8938 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.1s -1389.73258051 2173.65270222 -3563.38528272 -6229.80339806 2666.41811534 -0.05828651 -2774.17232643 1384.43974592 2.00382309 86.000077730783 86.000077730783 172.000155461567 -114.432460660799 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2101.7171 -524.6754 -523.8724 -523.2050 -522.9108 -522.4639 -522.2260 -393.3939 -392.9931 -392.0876 -283.4454 -282.7712 -282.4999 -281.0536 -281.0285 -280.7744 -279.7735 -279.7537 -279.5362 -279.4632 -279.2730 -183.1209 -132.8735 -132.8162 -132.8007 -33.6617 -32.0802 -31.6447 -31.5274 -31.0894 -29.3710 -28.9121 -28.4513 -27.6378 -24.6882 -24.5842 -24.0076 -23.1579 -21.9410 -21.5914 -20.9569 -20.2232 -19.2711 -19.0844 -18.8876 -18.6819 -17.6697 -17.2136 -16.7833 -16.4557 -16.3968 -16.2427 -16.0607 -15.7910 -15.3452 -15.0766 -14.9482 -14.6070 -14.5070 -14.4074 -14.2693 -14.0251 -13.9596 -13.7736 -13.6996 -13.6165 -13.4095 -13.1953 -12.9931 -12.7871 -12.7039 -12.4665 -12.4217 -12.2341 -12.1861 -11.9142 -11.7269 -11.5119 -10.8935 -10.8364 -10.8281 -10.6371 -10.1853 -9.5782 -9.4521 -9.2442 2.1140 2.2241 2.8535 2.8972 3.3232 3.6367 3.7646 4.0815 4.1189 4.3144 4.4732 4.6366 4.7073 4.9118 4.9773 5.2354 5.3449 5.4187 5.5075 5.6115 5.7250 5.8244 5.9244 6.1845 6.2276 6.3808 6.4300 6.5035 6.6143 6.7755 6.8781 7.1443 7.2030 7.2762 7.4721 7.5140 7.8767 7.9680 8.0644 8.2062 8.3275 8.7268 8.7528 8.9307 9.0624 9.1850 9.3539 9.4066 9.5564 9.7528 9.7635 9.9403 10.0016 10.2050 10.3094 10.6517 10.9304 10.9543 11.1154 11.2097 11.2812 11.4310 11.6105 11.7504 11.9075 12.0268 12.1279 12.2281 12.2669 12.5073 12.7861 12.9474 12.9642 13.0635 13.1639 13.1908 13.3353 13.5312 13.5830 13.6421 13.8717 13.9648 14.0763 14.0998 14.2118 14.3244 14.4296 14.5281 14.5965 14.6071 14.7185 14.8549 14.9418 14.9853 15.2524 15.3655 15.4476 15.6113 15.6628 15.7056 15.9251 16.0284 16.2261 16.3644 16.4796 16.6664 16.7054 16.7562 16.9885 17.0202 17.1901 17.2339 17.4273 17.6363 17.6944 17.9168 17.9761 18.4715 18.6347 18.7509 18.9100 19.1559 19.2627 19.4647 19.5323 19.7513 19.9468 20.2378 20.3079 20.5203 20.5999 20.8966 21.1699 21.3110 21.4121 21.5630 21.7055 22.1749 22.2371 22.3204 22.3944 22.8664 22.9720 22.9986 23.0594 23.4683 23.5743 23.7549 23.9006 24.1789 24.2937 24.4662 24.7095 24.7393 24.9913 25.0492 25.4505 25.6189 25.7588 25.8829 25.8921 26.2453 26.2974 26.4992 26.6661 26.8925 26.9650 27.2815 27.3591 27.5901 27.7264 27.8539 28.0102 28.2087 28.2977 28.6471 28.7645 28.8190 29.0207 29.2997 29.3679 29.5196 29.5794 29.8247 29.9962 30.0496 30.1102 30.2720 30.3974 30.5321 30.6150 30.7951 31.0659 31.2127 31.2886 31.5863 31.6769 31.8368 32.1632 32.4768 32.6179 32.7587 32.9382 33.0814 33.2939 33.3487 33.6753 33.7423 33.8888 34.1142 34.1403 34.4432 34.5501 34.7687 34.9676 35.1928 35.3517 35.4378 35.6694 35.8703 35.9926 36.2481 36.5025 36.6020 36.7299 37.0450 37.1722 37.2030 37.3569 37.6766 37.7461 37.9242 38.0119 38.4499 38.5087 38.7291 38.9014 39.1013 39.3367 39.4800 39.6689 39.8362 39.9133 40.0513 40.2476 40.5182 40.6445 40.7692 40.9029 41.0001 41.1229 41.3320 41.5067 41.5766 41.8509 41.9094 42.1099 42.2298 42.4229 42.5308 42.6680 42.7893 42.9946 43.1707 43.3272 43.4464 43.5974 43.7440 43.8116 43.9045 44.0691 44.2218 44.5788 44.7056 44.8844 44.9886 45.0816 45.2855 45.5606 45.6906 45.7818 45.8491 46.0867 46.2156 46.2794 46.4741 46.7308 46.8310 47.1554 47.2884 47.5160 47.6864 47.9128 48.0722 48.2974 48.3710 48.7714 48.8829 49.2415 49.3619 49.7028 49.8084 50.0967 50.5652 50.5874 51.0026 51.1788 51.4860 51.6919 51.7823 52.2811 52.3628 52.6832 52.8848 53.2223 53.5819 53.8710 54.0219 54.1606 54.6652 54.8755 54.9244 55.5424 55.7089 56.0205 56.4982 56.5421 57.0653 57.2521 57.4029 57.6309 57.8898 57.9708 58.3687 58.4784 58.5695 59.0871 59.2983 59.7135 59.7509 60.0737 60.2830 60.6941 60.7500 61.2676 61.4201 61.7063 61.8855 62.1025 62.2796 62.5912 62.8629 63.2087 63.3986 63.8584 64.0652 64.4256 64.6485 64.7163 65.2819 65.6471 66.1037 66.3606 66.4538 66.6482 66.9445 67.1862 67.5595 67.6214 67.7613 68.2134 68.7811 69.3676 69.7545 69.8356 70.2774 70.5137 70.6784 70.7376 71.2146 71.3995 71.5496 72.2197 72.2909 72.4380 72.5858 72.8007 73.1277 73.2952 73.5500 73.9464 74.1223 74.4163 74.9171 75.2017 75.3212 75.5866 75.7074 76.1497 76.4450 76.5728 76.8944 77.4086 77.5996 77.6368 77.9162 78.0283 78.4208 78.6623 78.7824 79.0284 79.1666 79.2131 79.3603 79.4811 79.7834 80.1506 80.2961 80.3968 80.6573 80.9110 80.9896 81.2259 81.2507 81.5000 81.8726 82.1390 82.2226 82.4089 82.7603 82.8681 83.0202 83.0793 83.3182 83.5220 83.7996 83.8780 84.0704 84.1863 84.3011 84.7994 84.8845 85.0217 85.3099 85.3866 85.5648 85.7978 86.0086 86.1415 86.3728 86.4929 86.5839 86.7198 86.8628 86.9124 87.1036 87.3124 87.5088 87.6501 87.7790 87.8855 87.9985 88.1047 88.3286 88.3688 88.5294 88.6181 88.9269 88.9791 89.2893 89.3969 89.4257 89.5764 89.8992 89.9927 90.3016 90.4761 90.5362 90.7385 90.9882 91.1180 91.1768 91.5453 91.7710 92.0518 92.2197 92.2842 92.4277 92.5890 92.7051 92.9815 93.1608 93.3472 93.4757 93.5911 93.7814 93.9753 94.1171 94.3293 94.3530 94.5251 94.5981 94.7400 94.8828 95.1735 95.2561 95.4588 95.5919 96.0000 96.2430 96.3585 96.4308 96.5760 96.8136 96.8748 97.3332 97.3833 97.6549 97.6829 97.8796 98.1633 98.2159 98.4381 98.7012 98.7323 98.8408 99.1565 99.5004 99.5876 99.6173 99.7714 99.8828 100.0701 100.2167 100.4752 100.5513 100.8354 100.9475 101.3289 101.3993 101.7288 101.8483 102.0567 102.1395 102.3541 102.5672 102.7084 103.0040 103.1153 103.3375 103.6505 103.9114 104.0751 104.2451 104.4176 104.5736 104.7982 105.1327 105.3056 105.6856 105.8169 106.0500 106.2860 106.5015 106.7352 106.9022 107.1059 107.2756 107.5688 107.6864 108.2736 108.4194 108.4348 108.7793 108.9153 108.9615 109.3865 109.5823 109.8576 110.0071 110.2363 110.2728 110.3700 110.5105 110.7192 111.0607 111.1337 111.3724 111.4672 111.5650 111.7567 112.1170 112.1448 112.4897 112.5814 112.7560 112.9094 112.9420 113.1750 113.2034 113.5242 113.6082 113.8366 114.0106 114.1898 114.3076 114.3612 114.6242 114.7907 114.9725 115.1408 115.5398 115.6647 115.7518 115.8264 115.9281 116.0508 116.3651 116.4570 116.4977 117.0566 117.1640 117.3838 117.4213 117.7061 117.9811 118.2986 118.4260 118.5694 118.6970 118.8824 118.9134 119.1314 119.2978 119.5436 119.6447 119.7536 120.1412 120.4370 120.5872 121.1161 121.1914 121.4807 121.5538 121.8808 122.1046 122.3068 122.8073 122.9110 123.1845 123.5175 123.9132 124.2791 124.7642 125.0492 125.3619 125.5085 125.7514 126.0106 126.2511 126.3115 126.7392 126.9391 127.1006 127.2689 127.5127 128.0082 128.5204 128.7499 129.1378 129.4970 129.7211 130.0643 130.3708 130.5950 130.9328 131.1981 131.3816 131.4792 131.7098 132.2504 132.7728 133.1354 133.3162 133.7789 134.1892 134.3037 134.7562 134.8207 135.3926 135.4923 135.8130 135.9267 136.2988 136.4624 136.6135 136.8553 137.2701 137.5371 137.9400 138.2725 138.4156 139.0884 139.3499 139.7571 139.9122 140.0355 140.3761 140.4895 140.9011 141.1370 141.3177 141.5142 141.6815 141.9013 142.3092 142.4503 142.6288 142.9599 143.0479 143.2307 143.4021 143.6546 143.7406 143.9766 144.1316 144.5737 144.7364 144.9396 145.1686 145.4341 145.7589 145.8212 146.0072 146.0898 146.4314 146.6724 146.7252 147.2247 147.6229 147.9490 148.1073 148.2541 148.4680 148.5421 148.7539 148.9197 149.1364 149.3131 149.4419 149.8649 150.0811 150.1460 150.4743 150.7118 150.9884 151.0637 151.2796 151.5656 151.6932 152.0437 152.2465 152.5208 152.8116 153.0038 153.1491 153.4278 153.9111 154.0911 154.6211 154.7382 155.0611 155.2356 155.3380 155.4377 155.7376 155.9418 156.1889 156.6137 156.6862 157.1016 157.5030 157.6080 157.8377 157.9382 158.2882 158.6199 158.8197 159.1823 159.6475 159.7807 160.1416 160.5904 161.1397 161.7294 162.9834 164.9890 165.4201 166.0016 166.3168 166.8880 167.2892 167.7963 168.1395 168.4454 169.8106 170.8929 171.2448 171.9941 172.6695 172.8673 175.5018 175.9780 176.0961 176.6422 177.2898 177.7095 177.9893 178.2395 178.5390 179.0045 179.4114 179.7790 180.2511 180.5305 180.6653 181.0513 181.4730 182.0048 182.4263 182.9083 183.3113 183.5356 184.9213 185.1617 186.1051 186.8226 187.5494 188.2752 189.1133 189.2922 189.5209 189.9958 190.4642 190.7989 191.9675 192.6729 193.8036 195.2405 195.9985 196.4370 197.1022 197.2969 198.6621 199.6461 201.6443 202.5070 206.0108 206.8488 208.0429 219.9268 223.2622 236.5233 461.1186 632.0091 633.8470 634.8607 637.2015 640.0827 641.1651 642.9765 645.0741 645.4171 647.3918 648.3470 894.3744 902.8661 906.3360 1197.5145 1198.1696 1199.1170 1199.6129 1201.5499 1203.9272 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 41 42 P O O O O O O N N N 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 0.786677 -0.443930 -0.691401 -0.531486 -0.538298 -0.272593 -0.433491 -0.183839 -0.365825 -0.219579 -0.192395 0.226341 -0.193809 0.178370 0.118233 -0.321262 0.309956 -0.280296 0.114406 -0.274167 0.358141 0.089027 0.101235 0.095679 0.113922 0.105295 0.087137 0.182521 0.122874 0.122081 0.127626 0.143525 0.141329 0.096672 0.106964 0.102171 0.096507 0.208750 0.272242 0.100774 0.092201 0.096852 0.244867 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 P O O O O O O N N N 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 14.2133 8.4439 8.6914 8.5315 8.5383 8.2726 8.4335 7.1838 7.3658 7.2196 6.1924 5.7737 6.1938 5.8216 5.8818 6.3213 5.6900 6.2803 5.8856 6.2742 5.6419 0.9110 0.8988 0.9043 0.8861 0.8947 0.9129 0.8175 0.8771 0.8779 0.8724 0.8565 0.8587 0.9033 0.8930 0.8978 0.9035 0.7913 0.7278 0.8992 0.9078 0.9031 0.7551 15.0000 8.0000 8.0000 8.0000 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 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 0.7867 -0.4439 -0.6914 -0.5315 -0.5383 -0.2726 -0.4335 -0.1838 -0.3658 -0.2196 -0.1924 0.2263 -0.1938 0.1784 0.1182 -0.3213 0.3100 -0.2803 0.1144 -0.2742 0.3581 0.0890 0.1012 0.0957 0.1139 0.1053 0.0871 0.1825 0.1229 0.1221 0.1276 0.1435 0.1413 0.0967 0.1070 0.1022 0.0965 0.2087 0.2722 0.1008 0.0922 0.0969 0.2449 4.9529 2.0746 1.8708 1.9526 1.9931 2.2076 2.0595 3.1991 3.0410 3.1310 3.9177 3.7657 3.9127 4.1861 3.7748 3.9176 4.2164 3.9375 3.7373 3.9645 4.2905 1.0279 1.0201 1.0203 1.0110 1.0166 1.0395 1.0059 1.0085 1.0058 1.0177 1.0234 1.0277 1.0220 1.0048 0.9997 1.0463 1.0529 1.0358 1.0071 1.0195 1.0108 1.0052 4.9529 2.0746 1.8708 1.9526 1.9931 2.2076 2.0595 3.1991 3.0410 3.1310 3.9177 3.7657 3.9127 4.1861 3.7748 3.9176 4.2164 3.9375 3.7373 3.9645 4.2905 1.0279 1.0201 1.0203 1.0110 1.0166 1.0395 1.0059 1.0085 1.0058 1.0177 1.0234 1.0277 1.0220 1.0048 0.9997 1.0463 1.0529 1.0358 1.0071 1.0195 1.0108 1.0052 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1182 1.6591 0.9592 0.9957 0.8947 1.7628 1.8714 1.2572 0.9315 1.9710 1.2926 0.8720 0.9581 0.9657 0.9909 0.9949 1.3117 0.8613 0.9090 0.9035 0.9389 0.9985 0.9905 0.9356 1.0040 0.9771 0.9780 0.9391 0.9417 1.0072 0.9661 0.9621 0.9587 0.9907 0.9971 0.9778 0.9604 0.9665 0.9772 0.9983 0.9764 0.9909 0 1 0 2 0 12 0 15 1 38 3 13 4 16 5 20 5 42 6 20 7 13 7 14 7 27 8 11 8 31 8 32 9 16 9 18 9 37 10 11 10 12 10 21 10 22 11 13 11 23 12 24 12 25 14 16 14 17 14 26 15 28 15 29 15 30 17 33 17 34 17 35 18 19 18 20 18 36 19 39 19 40 19 41 -0.027161493 -1389.759742001703 -1.70556 2.80930 1.10374 -8.57144 5.94745 -2.62399 9.42485 -7.74265 1.68220 3.30656 8.40462