Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N C C C 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 H H H 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.2412,-2.548,.9626;2.1933,3.3035,-.853;2.4317,-1.7436,-1.1423;2.2646,.7652,-.0817;2.3193,-.3722,.6735;-1.4067,1.3471,-.1908;1.021,1.3848,-.2275;-.1717,.7171,-.0062;-2.6605,.6036,.0423;.9855,2.7262,-.6541;-1.4223,2.6726,-.6004;-.2334,3.3575,-.8306;2.1625,-3.9204,.5124;-3.7581,1.2214,.6449;-2.7799,-.7351,-.3372;2.6305,-4.7716,1.6726;.7438,-4.2462,.0913;-4.9372,.5235,.8596;-3.9593,-1.4328,-.1235;-5.0436,-.8069,.4764;2.3299,-1.5809,.055;2.2327,4.6621,-1.2474;-.1528,-.3082,.3409;-2.3606,3.1851,-.7675;-.2797,4.3876,-1.1572;2.8432,-4.0548,-.3311;3.0337,1.3888,.1118;-3.6846,2.2527,.9673;-1.95,-1.2334,-.8234;1.9758,-4.6632,2.5386;2.624,-5.8206,1.3785;3.6479,-4.5174,1.9713;.0487,-4.1183,.9224;.6904,-5.2857,-.2332;.4075,-3.6263,-.7399;2.0571,-.3203,1.6517;-5.7732,1.0198,1.3353;-4.0328,-2.4667,-.4352;-5.9642,-1.3508,.643;1.7509,4.8179,-2.2158;3.2836,4.9277,-1.3337;1.7644,5.3152,-.507; 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 1298 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 962 ENuc 1745.3263279711 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 5.333e-06 Time for diagonalization 0.879 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.698 sec Total time needed 1.584 sec 8 8 8 7 7 6 6 6 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 1 1 1 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.2412,-2.548,.9626;2.1933,3.3035,-.853;2.4317,-1.7436,-1.1423;2.2646,.7652,-.0817;2.3193,-.3722,.6735;-1.4067,1.3471,-.1908;1.021,1.3848,-.2275;-.1717,.7171,-.0062;-2.6605,.6036,.0423;.9855,2.7262,-.6541;-1.4223,2.6726,-.6004;-.2334,3.3575,-.8306;2.1625,-3.9204,.5124;-3.7581,1.2214,.6449;-2.7799,-.7351,-.3372;2.6305,-4.7716,1.6727;.7438,-4.2462,.0913;-4.9372,.5235,.8596;-3.9593,-1.4328,-.1235;-5.0436,-.8069,.4764;2.3299,-1.5809,.055;2.2327,4.6621,-1.2474;-.1528,-.3082,.3409;-2.3606,3.1851,-.7675;-.2797,4.3875,-1.1572;2.8432,-4.0548,-.3311;3.0337,1.3888,.1118;-3.6846,2.2527,.9673;-1.95,-1.2334,-.8234;1.9758,-4.6632,2.5386;2.624,-5.8207,1.3785;3.6479,-4.5174,1.9713;.0487,-4.1183,.9224;.6904,-5.2857,-.2332;.4075,-3.6263,-.7399;2.0571,-.3203,1.6517;-5.7732,1.0198,1.3353;-4.0328,-2.4667,-.4352;-5.9642,-1.3508,.643;1.7509,4.8179,-2.2158;3.2836,4.9277,-1.3337;1.7644,5.3152,-.507; 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" 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.2412,-2.548,.9626;2.1933,3.3035,-.853;2.4317,-1.7436,-1.1423;2.2646,.7652,-.0817;2.3193,-.3722,.6735;-1.4067,1.3471,-.1908;1.021,1.3848,-.2275;-.1717,.7171,-.0062;-2.6605,.6036,.0423;.9855,2.7262,-.6541;-1.4223,2.6726,-.6004;-.2334,3.3575,-.8306;2.1625,-3.9204,.5124;-3.7581,1.2214,.6449;-2.7799,-.7351,-.3372;2.6305,-4.7716,1.6726;.7438,-4.2462,.0913;-4.9372,.5235,.8596;-3.9593,-1.4328,-.1235;-5.0436,-.8069,.4764;2.3299,-1.5809,.055;2.2327,4.6621,-1.2474;-.1528,-.3082,.3409;-2.3606,3.1851,-.7675;-.2797,4.3876,-1.1572;2.8432,-4.0548,-.3311;3.0337,1.3888,.1118;-3.6846,2.2527,.9673;-1.95,-1.2334,-.8234;1.9758,-4.6632,2.5386;2.624,-5.8206,1.3785;3.6479,-4.5174,1.9713;.0487,-4.1183,.9224;.6904,-5.2857,-.2332;.4075,-3.6263,-.7399;2.0571,-.3203,1.6517;-5.7732,1.0198,1.3353;-4.0328,-2.4667,-.4352;-5.9642,-1.3508,.643;1.7509,4.8179,-2.2158;3.2836,4.9277,-1.3337;1.7644,5.3152,-.507; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2468 GEPOL Volume 2067.8858 GEPOL Surface-area 1214.5047 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -995.13168958 1745.32632797 -2740.45801755 -4820.82916947 2080.37115191 -0.04131954 -1985.90622645 990.77453687 2.00439772 79.999977342879 79.999977342879 159.999954685757 -96.151704684117 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5716 -524.3422 -522.8809 -393.9309 -393.6580 -283.9450 -281.3892 -281.2825 -280.8862 -280.7450 -280.0272 -279.9032 -279.6728 -279.6711 -279.6644 -279.6489 -279.6478 -279.6425 -279.6266 -279.5587 -279.1877 -279.1685 -33.7979 -32.4977 -31.3419 -30.6687 -27.1571 -26.6675 -25.9160 -24.7008 -24.2545 -23.5237 -23.2317 -23.1197 -21.8912 -21.8708 -20.6713 -19.8552 -19.6463 -19.1203 -18.9029 -18.8882 -18.0516 -17.8194 -17.4428 -16.9487 -16.5171 -16.1737 -15.7138 -15.6967 -15.5802 -15.1731 -14.9845 -14.8632 -14.7177 -14.4965 -14.1520 -14.0242 -14.0148 -13.5799 -13.4180 -13.1121 -13.0641 -12.9927 -12.8529 -12.5213 -12.3010 -11.8545 -11.7582 -11.6760 -11.6474 -11.5093 -11.3529 -11.0005 -10.7941 -10.1325 -9.6419 -9.3494 -8.6868 -7.7394 1.1077 1.6884 1.8836 2.7878 3.1867 3.4386 3.6348 3.8671 3.9356 4.2282 4.3257 4.5467 4.7088 4.9466 4.9622 5.1602 5.2443 5.3137 5.4690 5.6095 5.6709 5.7184 5.8548 5.8912 5.9428 6.2359 6.3511 6.4680 6.5979 6.6900 6.8231 6.9054 7.1271 7.2377 7.5485 7.6456 7.7446 7.9104 7.9869 8.0862 8.1389 8.2401 8.3527 8.4461 8.5077 8.6940 8.8341 9.0241 9.1055 9.1695 9.3135 9.3762 9.5872 9.7071 9.9469 10.0923 10.1646 10.2453 10.3357 10.5683 10.6459 10.8745 10.9103 11.1167 11.1541 11.3378 11.3562 11.5040 11.6343 11.7747 11.9505 12.0353 12.1636 12.3197 12.3489 12.5064 12.5543 12.5846 12.7656 12.8986 13.0098 13.1691 13.3234 13.4157 13.5139 13.7051 13.7379 13.8621 13.8802 14.0063 14.1892 14.2667 14.2930 14.5538 14.6203 14.7077 14.7715 14.8480 14.9674 15.0261 15.1356 15.2439 15.3447 15.3952 15.4981 15.6386 15.7084 15.9312 16.0426 16.1867 16.2791 16.3472 16.5388 16.8736 16.9325 17.0297 17.2984 17.4306 17.6011 17.8636 17.9265 18.0917 18.1872 18.3027 18.6285 18.7278 18.8444 19.0730 19.2183 19.3236 19.4690 19.7296 19.9248 20.0301 20.0758 20.2278 20.4369 20.5814 20.6303 20.7675 20.8193 21.0026 21.0693 21.2342 21.4817 21.5751 21.6517 21.9672 22.1323 22.2769 22.4014 22.5064 22.7771 22.9014 23.0155 23.1374 23.1890 23.4509 23.7461 23.9177 23.9979 24.4723 24.5758 24.5941 24.8212 24.8883 25.0613 25.4416 25.5075 25.6206 25.7910 26.0127 26.1013 26.2835 26.3531 26.6318 26.7426 26.9179 27.0011 27.1036 27.3692 27.5048 27.6251 27.8754 28.0297 28.0400 28.1930 28.4426 28.6824 28.7437 28.8225 28.8414 29.0070 29.1877 29.2845 29.3998 29.5461 29.6192 29.7546 29.9734 30.3108 30.4712 30.6648 30.7238 30.8882 31.1095 31.2142 31.5166 31.5514 31.7665 31.9698 32.1154 32.1647 32.4982 32.6920 32.9264 33.0945 33.2105 33.3008 33.5169 33.7250 33.9625 34.1761 34.2517 34.3917 34.6336 34.9705 35.0131 35.1607 35.2895 35.3675 35.6858 35.9089 36.0160 36.1982 36.2711 36.5644 36.7862 36.8808 37.2481 37.3510 37.4344 37.6175 37.8048 38.0055 38.0659 38.2719 38.4582 38.6794 38.6954 38.7925 38.9512 39.2499 39.3699 39.5562 39.6816 39.8994 40.0378 40.1912 40.2913 40.4003 40.6812 40.8347 40.9623 41.1493 41.1771 41.3956 41.5783 41.6975 41.8385 41.9580 42.1124 42.1776 42.3936 42.5405 42.6071 42.6237 42.8994 43.0583 43.1113 43.3490 43.4513 43.7477 43.9260 44.0925 44.2056 44.4258 44.6663 44.7675 44.9027 44.9838 45.1411 45.2797 45.3873 45.7416 45.8000 45.9167 46.0818 46.2183 46.2768 46.4454 46.6325 46.8208 47.0013 47.2681 47.5103 47.6813 47.9861 48.0671 48.2882 48.3346 48.6360 48.8306 49.3048 49.3379 49.6712 50.0124 50.1747 50.5217 50.6562 50.9706 51.3540 51.4791 51.9085 51.9957 52.2314 52.3921 52.8715 53.4361 53.5600 53.9470 54.0893 54.2383 54.5551 55.0523 55.4989 55.7886 55.9030 56.4463 56.6360 56.6614 57.0283 57.4003 57.5085 57.7021 57.7222 58.0747 58.2665 58.3295 58.7432 58.8296 59.2880 59.7540 59.8187 60.1395 60.3709 60.5498 60.8003 60.9646 61.3267 61.6183 61.7231 61.8616 62.4755 62.6830 62.7619 62.9770 63.3416 63.5589 63.9424 64.3793 64.5868 64.8771 65.2908 65.5289 65.7733 66.0782 66.2173 66.9814 67.1006 67.3702 67.5954 67.6932 67.8362 68.1763 68.2392 68.5097 69.3084 69.4934 69.8477 70.2114 70.5552 70.8655 71.0852 71.1720 71.8556 72.2024 72.3400 72.6235 72.7436 72.9290 73.1530 73.3183 73.9738 74.0151 74.4778 74.8799 75.0405 75.3888 75.8009 75.9401 76.2783 76.4081 76.5285 76.7304 76.8788 77.0169 77.2327 77.4949 77.6849 77.8726 78.1249 78.4503 78.6623 78.8594 78.8991 78.9884 79.1937 79.3423 79.4839 79.5395 79.7125 79.7429 79.8304 80.0085 80.1435 80.2962 80.5954 80.8911 80.9967 81.1922 81.3912 81.5687 81.6723 81.7808 81.9271 82.1004 82.2591 82.4764 82.6676 82.7867 83.0117 83.2493 83.3830 83.5106 83.8113 83.9250 84.0699 84.1374 84.2731 84.4257 84.5985 84.6435 84.7342 84.9874 85.1432 85.2354 85.3672 85.4238 85.5356 85.6144 85.6904 85.7426 86.0136 86.0987 86.3236 86.4787 86.5450 86.7636 87.0022 87.1435 87.4061 87.5377 87.6060 87.7160 87.8526 88.0733 88.3623 88.4298 88.5101 88.7346 88.9031 88.9566 89.0864 89.2740 89.6326 89.7644 89.9558 89.9748 90.1409 90.1740 90.3469 90.4894 90.6350 90.8073 91.0279 91.2507 91.3952 91.4352 91.6271 91.7776 91.8848 92.0498 92.5538 92.5812 92.7874 92.9772 93.1274 93.1604 93.1765 93.3073 93.4957 93.6526 93.7504 93.9646 94.0820 94.1974 94.3427 94.4438 94.6999 94.8352 94.9510 95.0682 95.3364 95.5642 95.6500 95.9363 96.0155 96.3993 96.4780 96.6822 96.8645 96.9630 97.0927 97.2394 97.3547 97.5816 97.6121 97.8037 98.0426 98.1595 98.3972 98.4973 98.7215 98.9411 99.0373 99.1966 99.2996 99.4614 99.7587 99.8192 100.0072 100.0658 100.3075 100.4234 100.7011 101.2976 101.4186 101.4570 101.6326 101.7357 102.1958 102.4592 102.5626 102.7511 102.9078 103.1523 103.3861 103.8340 103.9113 104.0662 104.2941 104.5146 104.5442 104.8756 105.3028 105.5644 105.6953 105.8041 105.9099 106.0396 106.1420 106.2013 106.3703 106.4171 106.5575 106.9337 106.9503 107.0910 107.1984 107.4189 107.6751 107.8407 108.0437 108.0585 108.2934 108.5771 108.6343 108.7876 109.0048 109.0410 109.3788 109.8178 109.9725 110.0768 110.2404 110.4172 110.7431 110.7700 110.9456 111.0711 111.3426 111.5902 111.8624 111.9807 112.1870 112.3691 112.6112 112.7949 112.8214 113.1415 113.2242 113.5884 113.8411 113.9500 114.0808 114.3190 114.4971 114.6868 114.7407 114.9429 114.9732 115.0882 115.2158 115.4751 115.7544 115.8501 115.9483 116.1578 116.3228 116.6010 116.7410 116.8310 117.1893 117.2020 117.6145 117.6521 117.8446 118.0474 118.1933 118.3297 118.3479 118.5174 118.9256 119.0361 119.2719 119.3684 119.5106 119.8111 119.9146 120.0939 120.4448 120.5527 120.7235 120.9826 121.1658 121.4860 121.5802 121.7551 122.1472 122.5858 122.7220 122.9655 123.6305 123.7289 124.0132 124.4009 124.9474 125.2410 125.4389 125.5604 125.9988 126.1161 126.2978 126.4817 126.5632 126.9200 127.2035 127.4237 127.6254 127.8723 128.3698 128.4666 128.5068 128.7337 129.2064 129.2507 129.5901 129.6674 129.9470 130.1918 130.3896 130.6825 130.8974 131.1007 131.5189 131.6427 131.9452 132.2004 132.3956 132.6937 132.7380 132.9729 133.0294 133.2931 133.4140 133.8294 134.3218 134.9109 135.1684 135.4681 135.5810 135.9366 136.2843 136.5501 136.7785 137.2307 137.6549 137.9156 138.4550 138.7934 139.0224 139.2640 139.3918 139.7357 139.7592 139.8828 140.2361 140.5323 140.6095 140.9894 141.7260 142.2184 142.2674 142.4336 142.5123 143.1585 143.5233 143.7590 144.0280 144.4222 144.4969 144.7818 144.8334 145.1173 145.5255 145.6695 145.8829 146.1817 146.4822 147.2219 147.4756 147.6764 147.7829 147.9874 148.2735 148.4514 148.6488 149.0255 149.0583 149.2115 149.3375 149.9844 150.1982 150.4607 150.6655 150.9237 151.0359 151.4146 151.5046 151.8110 152.4853 152.6945 153.1839 153.6181 153.7644 154.0981 154.4359 154.6626 154.9939 155.3402 155.3825 155.5784 156.3982 156.8881 156.9963 157.4762 157.7539 158.2212 158.2902 158.8050 158.9240 159.0464 159.4097 159.6949 161.0039 161.1127 161.8066 162.1440 162.6599 163.2826 164.8741 165.5733 165.7820 167.7103 168.2192 168.5164 168.9484 169.2521 170.2174 170.9731 171.8264 172.7568 173.9796 174.0687 176.3107 176.8383 177.0779 178.1889 179.1354 180.6227 180.9474 183.5778 185.2900 185.7054 186.0758 186.7968 188.0007 188.9184 191.0056 191.9780 193.2500 193.5644 194.9354 196.8953 199.0851 202.6137 206.6791 207.2338 207.2786 618.0682 624.2161 630.7041 630.9409 632.9903 634.1081 635.0376 635.3519 637.1136 637.7662 638.1479 645.8449 645.9407 646.1719 648.7153 654.5846 661.3635 892.7293 894.9753 1197.9815 1211.2149 1212.3954 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 O O O N N C C C 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 H H H -0.332083 -0.353698 -0.534424 -0.125145 -0.146298 0.123744 0.042381 -0.200367 0.092169 0.237876 -0.255683 -0.192102 0.161268 -0.210002 -0.219922 -0.255152 -0.262659 -0.171755 -0.172112 -0.156378 0.511026 -0.131093 0.139007 0.145464 0.142428 0.068485 0.172632 0.146428 0.152368 0.090031 0.092130 0.097172 0.089881 0.101684 0.092537 0.193634 0.157569 0.158068 0.160646 0.113671 0.123105 0.113467 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 O O O N N C C C 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 H H H 8.3321 8.3537 8.5344 7.1251 7.1463 5.8763 5.9576 6.2004 5.9078 5.7621 6.2557 6.1921 5.8387 6.2100 6.2199 6.2552 6.2627 6.1718 6.1721 6.1564 5.4890 6.1311 0.8610 0.8545 0.8576 0.9315 0.8274 0.8536 0.8476 0.9100 0.9079 0.9028 0.9101 0.8983 0.9075 0.8064 0.8424 0.8419 0.8394 0.8863 0.8769 0.8865 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 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 -0.3321 -0.3537 -0.5344 -0.1251 -0.1463 0.1237 0.0424 -0.2004 0.0922 0.2379 -0.2557 -0.1921 0.1613 -0.2100 -0.2199 -0.2552 -0.2627 -0.1718 -0.1721 -0.1564 0.5110 -0.1311 0.1390 0.1455 0.1424 0.0685 0.1726 0.1464 0.1524 0.0900 0.0921 0.0972 0.0899 0.1017 0.0925 0.1936 0.1576 0.1581 0.1606 0.1137 0.1231 0.1135 2.0864 2.0304 1.9711 3.0591 3.1805 3.6059 4.0863 3.9310 3.5125 3.9132 3.9913 3.8873 3.8170 3.9359 3.9356 3.9374 3.8972 3.9164 3.9138 3.8868 4.3574 3.8762 1.0238 1.0047 1.0091 1.0217 1.0164 1.0055 1.0012 1.0061 1.0054 1.0080 1.0072 1.0076 1.0169 1.0122 0.9930 0.9932 0.9895 0.9856 0.9933 0.9866 2.0864 2.0304 1.9711 3.0591 3.1805 3.6059 4.0863 3.9310 3.5125 3.9132 3.9913 3.8873 3.8170 3.9359 3.9356 3.9374 3.8972 3.9164 3.9138 3.8868 4.3574 3.8762 1.0238 1.0047 1.0091 1.0217 1.0164 1.0055 1.0012 1.0061 1.0054 1.0080 1.0072 1.0076 1.0169 1.0122 0.9930 0.9932 0.9895 0.9856 0.9933 0.9866 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8431 1.1817 1.0642 0.9141 1.8487 0.9050 1.1126 0.9568 1.2343 0.9635 1.3671 0.8919 1.4190 1.4532 1.3380 0.9351 1.3496 1.3527 1.3964 1.4223 0.9774 0.9742 0.9614 0.9565 1.0109 1.4593 0.9832 1.4564 0.9781 0.9867 0.9854 0.9932 0.9841 0.9875 0.9867 1.4033 0.9837 1.4034 0.9841 0.9807 0.9781 0.9826 0.9782 0 12 0 20 1 9 1 21 2 20 3 4 3 6 3 26 4 20 4 35 5 7 5 8 5 10 6 7 6 9 7 22 8 13 8 14 9 11 10 11 10 23 11 24 12 15 12 16 12 25 13 17 13 27 14 18 14 28 15 29 15 30 15 31 16 32 16 33 16 34 17 19 17 36 18 19 18 37 19 38 21 39 21 40 21 41 -0.017586113 -995.149275694642 -0.10435 0.02496 -0.07939 -9.82511 10.60583 0.78073 3.30320 -1.72051 1.58268 1.76656 4.49023