Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 43 44 45 46 N C C C C 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 H H H H H 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-2.9028,-1.7077,.5657;-2.3705,-.6762,1.4503;-2.4131,.7052,.844;-1.2484,1.5137,.6793;-1.3764,2.7909,.0602;4.2445,-1.6638,-.7253;-2.1939,-1.7942,-.7072;-3.628,1.2005,.4346;.0483,1.1143,1.0962;-2.9318,-2.98,1.2622;-2.6471,3.2467,-.3533;-3.7533,2.4681,-.1602;-.2258,3.592,-.1395;4.8532,-.2708,-.5296;4.8469,-2.3225,-1.9708;4.5251,-2.5315,.5061;-.7205,-2.0496,-.6101;1.1416,1.9091,.8883;1.0082,3.1628,.2587;2.7952,-1.5268,-.8944;.1941,-1.2264,-1.13;1.598,-1.4143,-1.0086;-1.3603,-.926,1.7944;-2.9903,-.6758,2.3513;-2.6633,-2.5983,-1.2819;-2.3633,-.8749,-1.2728;-4.5187,.6005,.57;.1909,.1614,1.5843;-3.5886,-2.9102,2.1306;-1.9524,-3.3212,1.6237;-3.3342,-3.7534,.607;-2.7299,4.2216,-.8183;-4.7301,2.8192,-.4666;-.3443,4.5571,-.6174;4.6682,.3674,-1.3942;5.9332,-.3522,-.3947;4.4389,.2224,.351;4.6673,-1.7227,-2.8636;5.9262,-2.4295,-1.8482;4.4268,-3.3148,-2.1382;4.0962,-3.528,.395;5.6018,-2.6418,.6462;4.1116,-2.0828,1.41;-.3923,-2.9371,-.0779;2.1186,1.5704,1.2089;1.8811,3.7816,.0979;-.1297,-.3372,-1.6644; 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 1353 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 1032 ENuc 1707.8242061105 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 3.995e-06 Time for diagonalization 0.369 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.175 sec Total time needed 0.548 sec 7 6 6 6 6 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 1 1 1 1 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-2.9028,-1.7077,.5657;-2.3705,-.6762,1.4503;-2.4131,.7052,.844;-1.2484,1.5137,.6793;-1.3764,2.7909,.0602;4.2445,-1.6638,-.7253;-2.1939,-1.7942,-.7072;-3.628,1.2005,.4346;.0483,1.1143,1.0962;-2.9318,-2.98,1.2622;-2.6471,3.2467,-.3533;-3.7533,2.4681,-.1602;-.2258,3.592,-.1395;4.8532,-.2708,-.5296;4.8469,-2.3225,-1.9708;4.5251,-2.5315,.5061;-.7205,-2.0496,-.6101;1.1416,1.9091,.8883;1.0082,3.1628,.2587;2.7952,-1.5268,-.8944;.1941,-1.2264,-1.13;1.598,-1.4143,-1.0086;-1.3603,-.926,1.7944;-2.9903,-.6758,2.3513;-2.6633,-2.5983,-1.2819;-2.3633,-.8749,-1.2728;-4.5187,.6005,.57;.1909,.1614,1.5843;-3.5886,-2.9102,2.1306;-1.9524,-3.3212,1.6237;-3.3342,-3.7534,.607;-2.7299,4.2216,-.8183;-4.7301,2.8192,-.4666;-.3443,4.5571,-.6174;4.6682,.3674,-1.3942;5.9332,-.3522,-.3947;4.4389,.2224,.351;4.6673,-1.7227,-2.8636;5.9262,-2.4295,-1.8482;4.4268,-3.3148,-2.1382;4.0962,-3.528,.395;5.6018,-2.6418,.6462;4.1116,-2.0828,1.41;-.3923,-2.9371,-.0778;2.1186,1.5704,1.2089;1.8811,3.7816,.0979;-.1297,-.3372,-1.6644; 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" 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-2.9028,-1.7077,.5657;-2.3705,-.6762,1.4503;-2.4131,.7052,.844;-1.2484,1.5137,.6793;-1.3764,2.7909,.0602;4.2445,-1.6638,-.7253;-2.1939,-1.7942,-.7072;-3.628,1.2005,.4346;.0483,1.1143,1.0962;-2.9318,-2.98,1.2622;-2.6471,3.2467,-.3533;-3.7533,2.4681,-.1602;-.2258,3.592,-.1395;4.8532,-.2708,-.5296;4.8469,-2.3225,-1.9708;4.5251,-2.5315,.5061;-.7205,-2.0496,-.6101;1.1416,1.9091,.8883;1.0082,3.1628,.2587;2.7952,-1.5268,-.8944;.1941,-1.2264,-1.13;1.598,-1.4143,-1.0086;-1.3603,-.926,1.7944;-2.9903,-.6758,2.3513;-2.6633,-2.5983,-1.2819;-2.3633,-.8749,-1.2728;-4.5187,.6005,.57;.1909,.1614,1.5843;-3.5886,-2.9102,2.1306;-1.9524,-3.3212,1.6237;-3.3342,-3.7534,.607;-2.7299,4.2216,-.8183;-4.7301,2.8192,-.4666;-.3443,4.5571,-.6174;4.6682,.3674,-1.3942;5.9332,-.3522,-.3947;4.4389,.2224,.351;4.6673,-1.7227,-2.8636;5.9262,-2.4295,-1.8482;4.4268,-3.3148,-2.1382;4.0962,-3.528,.395;5.6018,-2.6418,.6462;4.1116,-2.0828,1.41;-.3923,-2.9371,-.0779;2.1186,1.5704,1.2089;1.8811,3.7816,.0979;-.1297,-.3372,-1.6644; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 2780 GEPOL Volume 2243.4662 GEPOL Surface-area 1292.1801 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -870.02806960 1707.82420611 -2577.85227571 -4568.43197628 1990.57970056 -0.02131426 -1735.89786301 865.86979340 2.00480243 79.000321335635 79.000321335635 158.000642671271 -88.998624806744 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -392.2515 -280.4807 -280.1020 -280.0979 -280.0624 -280.0503 -279.9821 -279.9602 -279.7482 -279.7392 -279.6771 -279.6627 -279.6526 -279.6512 -279.6360 -279.6307 -279.6113 -279.5720 -279.5361 -279.1650 -279.1647 -279.1615 -28.4482 -27.1449 -25.9246 -25.6736 -25.0987 -24.5227 -23.3448 -23.3036 -23.0359 -21.9659 -21.7627 -21.7168 -21.7138 -20.0760 -19.8300 -19.6455 -19.1072 -18.6398 -17.9609 -16.8535 -16.6889 -16.4996 -16.2258 -15.7172 -15.6277 -15.3633 -15.0376 -14.7533 -14.6913 -14.6578 -14.2522 -14.1309 -13.8959 -13.6969 -13.4254 -13.2246 -13.1863 -13.0680 -12.9728 -12.6957 -12.5812 -12.3876 -12.3590 -12.1895 -12.0806 -11.8757 -11.7093 -11.6707 -11.5432 -11.3018 -11.1706 -10.2066 -9.7042 -9.0290 -8.6572 -8.3671 -8.0358 0.6172 1.3588 1.4421 2.5504 2.8990 3.3577 3.6623 3.8979 4.0162 4.1637 4.4311 4.4736 4.5614 4.6719 4.6846 4.8640 4.9398 5.0173 5.1226 5.2227 5.2862 5.4161 5.5116 5.6244 5.6652 5.8600 6.0395 6.2132 6.3402 6.4528 6.5077 6.5665 6.7599 6.8153 6.9121 7.0362 7.1332 7.1882 7.2681 7.3649 7.3853 7.5511 7.5992 7.8195 7.9335 8.0555 8.1957 8.3484 8.4613 8.5552 8.7816 8.8376 8.9430 9.0989 9.1036 9.2169 9.4715 9.6030 9.7159 9.8831 9.9466 10.0335 10.0764 10.1630 10.4351 10.5216 10.5998 10.7024 10.8209 11.0283 11.1818 11.3386 11.3844 11.5378 11.6629 11.7600 11.9133 12.0642 12.1525 12.2492 12.2868 12.4402 12.4625 12.5478 12.6400 12.6466 12.7757 12.9675 13.0643 13.1101 13.2211 13.3200 13.5204 13.6147 13.7617 13.8975 13.9887 14.0165 14.0711 14.1177 14.2956 14.5106 14.5546 14.6702 14.7019 14.8597 14.9058 14.9394 15.0257 15.1203 15.1553 15.2787 15.3880 15.4748 15.6592 15.6719 15.7455 15.8420 15.8916 16.0732 16.2695 16.3728 16.4797 16.5391 16.6818 16.8859 16.9602 17.1376 17.2353 17.4613 17.4769 17.6450 17.7566 17.9096 18.0811 18.4218 18.4805 18.6844 18.7379 18.8281 18.9319 19.1507 19.2528 19.3606 19.7631 19.8739 19.9805 20.0034 20.3099 20.4420 20.5439 20.6819 20.8743 21.0423 21.2305 21.3825 21.5454 21.5750 21.6568 21.9696 22.0766 22.1633 22.2308 22.3175 22.4531 22.5872 22.7407 22.8075 23.2625 23.2966 23.5462 23.6788 23.7424 23.8148 24.0405 24.0653 24.2026 24.5684 24.7640 24.7644 24.9861 25.0476 25.3700 25.5502 25.6430 25.8408 25.8743 26.0414 26.3476 26.6636 26.7072 26.9142 26.9985 27.0792 27.1750 27.2668 27.6651 27.6915 27.9549 27.9664 28.1626 28.2988 28.3676 28.5096 28.6389 28.7744 28.9077 28.9252 29.0792 29.1899 29.2452 29.4189 29.6545 29.7255 29.8914 29.9263 30.2161 30.4297 30.5916 30.6641 30.7866 30.9637 31.0376 31.2338 31.3633 31.4416 31.7879 31.8958 32.0559 32.1543 32.2774 32.4499 32.6206 32.7312 32.8422 33.0665 33.1227 33.2852 33.6677 33.7493 33.9189 33.9543 34.1369 34.1584 34.4148 34.6627 34.7307 34.9522 35.0313 35.0634 35.1657 35.2841 35.4782 35.6076 35.6632 35.8470 36.3026 36.3816 36.4244 36.5944 36.7734 36.8821 36.9411 37.1341 37.2656 37.3166 37.5516 37.6850 37.9072 37.9822 38.2012 38.2996 38.4328 38.5739 38.6912 38.7997 38.9529 39.0244 39.2114 39.3564 39.4829 39.6756 39.7608 39.9162 40.0117 40.0758 40.2662 40.3526 40.4873 40.6458 40.9581 40.9861 41.2470 41.4623 41.5674 41.7982 41.9726 42.0729 42.3405 42.3936 42.5633 42.6203 42.6651 42.7436 42.9549 42.9794 43.0949 43.2058 43.4680 43.5851 43.8148 43.8754 43.9951 44.2133 44.3311 44.4937 44.5343 44.7430 44.9263 45.1994 45.2697 45.3522 45.6437 45.7842 46.0198 46.1407 46.2728 46.3491 46.5340 46.8562 46.9042 47.0603 47.0948 47.2640 47.4270 47.6133 47.7341 47.9420 48.0466 48.2314 48.3675 48.5284 48.6239 48.9514 49.0605 49.2266 49.2874 49.5398 49.8042 50.0066 50.1608 50.2190 50.5741 50.9871 51.0565 51.2748 51.4926 51.5858 51.6805 51.8923 52.3219 52.3624 52.5872 52.6859 52.9735 53.2916 53.5686 54.1724 54.2810 54.5298 54.9508 54.9977 55.2531 55.9043 56.0133 56.4078 56.6885 56.7089 57.1827 57.3809 57.5829 57.7407 57.9191 58.3390 58.5184 58.8698 59.1471 59.2934 59.3975 59.5198 59.6769 60.1459 60.1886 60.5213 60.5829 60.9862 61.4144 61.9167 62.1118 62.4059 62.5887 62.6651 62.8627 63.1945 63.2708 64.0043 64.0670 64.3356 64.5049 64.8150 65.2752 65.4619 65.9582 66.3521 66.7423 66.9269 67.5319 67.6993 68.0400 68.5611 68.6910 69.2690 69.3700 69.5041 69.9226 70.2280 70.4150 70.6768 71.1812 71.4254 71.4991 71.7513 71.8476 72.2725 72.3890 72.4853 72.7741 72.8927 73.0466 73.4073 73.6950 73.7631 74.0723 74.2629 74.4652 74.7268 75.1373 75.2025 75.5541 75.7545 75.8944 76.0793 76.1738 76.3051 76.4304 76.7559 76.8930 76.9832 77.2042 77.3709 77.4485 77.5637 77.7385 77.9133 77.9976 78.2498 78.2891 78.4459 78.8077 78.9744 79.0771 79.2335 79.3031 79.4834 79.5807 79.7271 79.8997 79.9892 80.1147 80.2579 80.5038 80.7647 80.8438 80.9218 80.9549 81.1850 81.2686 81.3160 81.5319 81.6631 81.7109 82.0665 82.1569 82.2504 82.4874 82.6488 82.8113 82.8551 82.9806 83.1676 83.3197 83.4240 83.5025 83.7133 83.8531 83.9648 84.0348 84.1729 84.3645 84.5522 84.6088 84.7348 84.8533 84.9909 85.0887 85.0997 85.4335 85.5018 85.5378 85.6157 85.8997 85.9230 85.9612 86.2672 86.3690 86.4270 86.6050 86.7222 86.7854 86.8477 87.0042 87.0759 87.2758 87.3086 87.4094 87.5941 87.7065 88.0298 88.2540 88.2787 88.4003 88.6300 88.7372 88.9479 89.0986 89.2535 89.2995 89.4278 89.5637 89.6572 89.9431 90.0122 90.3316 90.5648 90.6166 90.6592 90.9152 91.0114 91.2528 91.3353 91.4022 91.6294 91.7761 91.8558 92.0627 92.2126 92.3245 92.5643 92.6865 92.8559 92.9104 93.0395 93.1968 93.4975 93.6475 93.7453 93.9638 94.0861 94.1875 94.2999 94.3823 94.4920 94.5424 94.6319 94.8258 94.8330 94.9987 95.2474 95.2741 95.2898 95.5915 95.7262 96.0323 96.0805 96.3502 96.4179 96.4737 96.5798 96.8103 96.8278 97.1087 97.1682 97.3919 97.5803 97.7156 97.8768 97.9248 98.1205 98.2942 98.4408 98.6404 98.7505 98.8325 99.0352 99.1215 99.2904 99.5244 99.6530 99.8256 100.1015 100.1573 100.4490 100.5715 100.5956 100.6753 100.8687 100.9155 101.0415 101.4131 101.4925 101.7488 101.8462 101.9678 102.2692 102.5366 102.9607 103.0609 103.1636 103.3447 103.4710 103.6474 103.6853 103.8227 103.9924 104.2142 104.2927 104.3878 104.5432 104.7628 104.8873 105.1545 105.1890 105.2830 105.4979 105.5972 105.7174 105.9151 106.1820 106.3624 106.6142 106.7184 106.8065 106.8971 106.9590 107.4107 107.4795 107.7005 107.8209 107.9356 108.3869 108.5217 108.5945 108.7404 109.0487 109.3455 109.4114 109.6201 109.7203 109.8800 109.9530 110.2406 110.3541 110.3834 110.5115 110.8517 110.8819 111.2033 111.2988 111.5459 111.6834 111.8037 112.0379 112.2726 112.3923 112.7363 112.8274 113.0527 113.1564 113.2347 113.3277 113.5678 113.6526 114.0752 114.1723 114.3641 114.4392 114.7342 114.8295 114.8871 115.2034 115.2848 115.4923 115.5057 115.6157 115.6998 115.7308 116.0437 116.1066 116.1938 116.2338 116.3078 116.4102 116.7297 116.8498 116.9774 117.0249 117.2241 117.3891 117.4283 117.6688 117.7827 117.9738 118.0155 118.0954 118.2156 118.2936 118.4458 118.6920 118.8094 118.9505 119.1301 119.2782 119.5886 119.6528 119.8635 119.9607 120.1530 120.2842 120.5863 120.7557 120.8906 120.9950 121.1641 121.2350 121.4149 121.5615 121.7440 121.9449 122.2449 122.5138 122.5606 122.9384 123.3400 123.3802 123.6549 123.9199 124.0744 124.1181 124.4306 124.5092 124.7688 124.8284 125.1636 125.3120 125.5615 126.0295 126.1300 126.4428 126.8260 127.2015 127.5445 127.7756 128.3213 128.4575 128.5627 128.8677 128.9499 129.1367 129.3845 129.6957 129.8914 130.1440 130.2115 130.2991 130.5493 130.7647 130.9632 131.1940 131.2893 131.4827 131.6472 131.8327 132.2187 132.4385 132.6074 132.9881 133.0866 133.2035 133.2793 133.4814 133.5371 133.7185 133.8043 134.2842 134.5514 134.7064 134.7608 135.2624 135.4960 135.6451 135.7595 135.9561 136.5250 136.5663 137.1822 137.6074 137.9662 138.1013 138.2822 138.4083 138.6321 139.3109 139.7302 139.9368 140.3631 140.4294 141.2382 141.4610 141.6950 142.0507 142.4829 142.5545 142.8823 142.9478 143.1254 143.3548 143.9648 144.2413 144.7114 144.8922 144.9617 145.0162 145.3099 145.4325 145.7543 145.8079 145.9939 146.3044 146.6167 147.0593 147.5609 147.6316 147.7339 147.8126 147.8666 148.2828 148.3287 148.4195 148.5383 148.7991 148.9154 149.0918 149.2775 149.5219 149.8506 149.9730 150.0625 150.2023 150.3750 150.4281 150.7160 150.8516 151.3464 151.7691 151.9555 152.4263 152.8182 152.8491 153.3734 153.4925 154.5358 154.5876 154.9078 154.9593 155.2635 155.5959 155.7627 156.4777 156.8670 157.0598 157.1511 157.5015 157.8800 157.9788 158.2697 158.3234 158.4156 158.5094 158.7111 159.3123 159.6408 160.4168 160.4924 160.6540 160.7581 160.9814 161.6412 162.3663 163.2926 164.4520 165.1379 166.8332 167.2572 167.9689 169.1912 170.2644 170.6774 171.1970 172.6942 178.2928 188.2890 618.1720 625.5248 628.3883 631.5728 632.7752 634.1054 635.7974 636.8610 638.0686 638.5249 639.7953 641.4533 644.5949 646.2820 646.3666 648.1244 649.3315 651.1966 651.4867 664.4978 666.7543 897.9024 -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 43 44 45 46 N C C C C 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 H H H H H -0.206636 -0.092388 0.120774 -0.057853 -0.031182 0.083072 -0.067909 -0.204765 -0.261866 -0.207621 -0.145590 -0.143809 -0.088866 -0.303185 -0.291184 -0.290802 -0.106842 -0.135229 -0.176258 -0.314125 -0.265134 0.248384 0.109467 0.117849 0.109771 0.097632 0.126655 0.151986 0.100812 0.081835 0.103052 0.144644 0.157823 0.142706 0.102946 0.100454 0.097336 0.100683 0.097932 0.101256 0.100633 0.097247 0.100258 0.132035 0.170095 0.158593 0.135312 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 N C C C C 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 H H H H H 7.2066 6.0924 5.8792 6.0579 6.0312 5.9169 6.0679 6.2048 6.2619 6.2076 6.1456 6.1438 6.0889 6.3032 6.2912 6.2908 6.1068 6.1352 6.1763 6.3141 6.2651 5.7516 0.8905 0.8822 0.8902 0.9024 0.8733 0.8480 0.8992 0.9182 0.8969 0.8554 0.8422 0.8573 0.8971 0.8995 0.9027 0.8993 0.9021 0.8987 0.8994 0.9028 0.8997 0.8680 0.8299 0.8414 0.8647 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 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 1.0000 1.0000 1.0000 -0.2066 -0.0924 0.1208 -0.0579 -0.0312 0.0831 -0.0679 -0.2048 -0.2619 -0.2076 -0.1456 -0.1438 -0.0889 -0.3032 -0.2912 -0.2908 -0.1068 -0.1352 -0.1763 -0.3141 -0.2651 0.2484 0.1095 0.1178 0.1098 0.0976 0.1267 0.1520 0.1008 0.0818 0.1031 0.1446 0.1578 0.1427 0.1029 0.1005 0.0973 0.1007 0.0979 0.1013 0.1006 0.0972 0.1003 0.1320 0.1701 0.1586 0.1353 2.8547 3.8402 3.4472 3.6851 3.8683 4.0073 3.9777 3.9464 3.8973 3.9539 3.9219 3.9036 3.8659 3.9002 3.8932 3.8915 3.7284 3.8664 3.9429 4.1064 3.9683 3.5976 0.9999 0.9955 0.9970 1.0014 1.0278 1.0102 0.9951 0.9941 0.9961 1.0046 0.9904 1.0049 1.0047 1.0044 1.0064 1.0056 1.0030 1.0055 1.0058 1.0034 1.0056 1.0095 0.9859 0.9907 0.9981 2.8547 3.8402 3.4472 3.6851 3.8683 4.0073 3.9777 3.9464 3.8973 3.9539 3.9219 3.9036 3.8659 3.9002 3.8932 3.8915 3.7284 3.8664 3.9429 4.1064 3.9683 3.5976 0.9999 0.9955 0.9970 1.0014 1.0278 1.0102 0.9951 0.9941 0.9961 1.0046 0.9904 1.0049 1.0047 1.0044 1.0064 1.0056 1.0030 1.0055 1.0058 1.0034 1.0056 1.0095 0.9859 0.9907 0.9981 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9381 0.9545 0.9741 0.8898 1.0285 0.9672 1.1239 1.5044 1.3209 1.1807 1.2486 1.2500 0.9262 0.9426 0.9344 1.4039 -0.2741 0.9090 1.0003 1.0125 1.3040 0.9923 1.5737 0.9786 0.9848 0.9878 0.9833 1.5600 0.9717 0.9856 1.5765 0.9739 0.9885 0.9928 0.9907 0.9877 0.9916 0.9876 0.9878 0.9925 0.9874 1.8334 0.9879 1.2751 0.9759 0.9843 2.7474 1.1026 0.9747 0 1 0 6 0 9 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.023052091 -870.051121695587 16.10634 -15.60888 0.49745 -15.02572 14.67024 -0.35547 0.03115 0.23942 0.27057 0.66860 1.69945