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:-1.2053,-.5871,.3717;-2.632,-.3244,.2347;-3.0472,1.0048,.8048;-2.6217,2.2298,.2107;-3.0266,3.4612,.7951;5.4121,-3.1029,-1.0575;-.8321,-1.7704,-.3895;-3.8579,1.0472,1.9101;-1.8204,2.2758,-.9563;-.8285,-.7324,1.7635;-3.8602,3.4514,1.9382;-4.2744,2.2678,2.4784;-2.5973,4.68,.219;6.158,-2.7843,.2438;5.7682,-2.065,-2.1276;5.7975,-4.5028,-1.5459;.6414,-1.8491,-.6103;-1.4288,3.4707,-1.4971;-1.8126,4.6878,-.9007;3.9702,-3.0535,-.8002;1.3898,-2.9141,-.3107;2.7848,-2.9881,-.5786;-3.2337,-1.1128,.7139;-2.8814,-.3563,-.8295;-1.1981,-2.6999,.0755;-1.3122,-1.7033,-1.3712;-4.1853,.118,2.3613;-1.5088,1.3543,-1.4274;-1.3599,-1.5532,2.2685;-1.0302,.1853,2.3155;.2408,-.9278,1.847;-4.1678,4.3956,2.3712;-4.9192,2.2585,3.3475;-2.9048,5.6105,.6808;7.2357,-2.8163,.0743;5.9174,-3.5063,1.0248;5.9031,-1.7897,.6115;6.842,-2.0842,-2.3221;5.2524,-2.2702,-3.0663;5.5021,-1.0569,-1.8078;6.8729,-4.5487,-1.7265;5.5468,-5.265,-.8074;5.2891,-4.7526,-2.4779;1.1059,-.9842,-1.0736;-.8169,3.4825,-2.3896;-1.4881,5.6248,-1.3338;.9334,-3.7818,.1579; 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 1587.3166874863 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 4.444e-06 Time for diagonalization 0.372 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 0.551 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:-1.2053,-.5871,.3717;-2.632,-.3244,.2347;-3.0472,1.0048,.8048;-2.6217,2.2298,.2107;-3.0266,3.4612,.7951;5.4121,-3.1029,-1.0575;-.8321,-1.7704,-.3895;-3.8579,1.0472,1.9101;-1.8204,2.2758,-.9563;-.8285,-.7324,1.7635;-3.8602,3.4514,1.9382;-4.2744,2.2678,2.4784;-2.5973,4.68,.219;6.158,-2.7843,.2438;5.7682,-2.065,-2.1276;5.7975,-4.5028,-1.5459;.6414,-1.8491,-.6103;-1.4288,3.4707,-1.4971;-1.8126,4.6878,-.9007;3.9702,-3.0535,-.8002;1.3898,-2.9141,-.3107;2.7848,-2.9881,-.5786;-3.2337,-1.1128,.7139;-2.8814,-.3563,-.8295;-1.1981,-2.6999,.0755;-1.3122,-1.7033,-1.3712;-4.1853,.118,2.3613;-1.5088,1.3543,-1.4274;-1.3599,-1.5532,2.2685;-1.0302,.1853,2.3155;.2408,-.9278,1.847;-4.1678,4.3956,2.3712;-4.9192,2.2585,3.3475;-2.9048,5.6105,.6808;7.2357,-2.8163,.0743;5.9174,-3.5063,1.0248;5.9031,-1.7897,.6115;6.842,-2.0842,-2.3221;5.2524,-2.2702,-3.0663;5.5021,-1.0569,-1.8078;6.8729,-4.5487,-1.7265;5.5468,-5.265,-.8074;5.2891,-4.7526,-2.4779;1.1059,-.9842,-1.0736;-.8169,3.4825,-2.3896;-1.4881,5.6248,-1.3338;.9334,-3.7818,.1579; 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:-1.2053,-.5871,.3717;-2.632,-.3244,.2347;-3.0472,1.0048,.8048;-2.6217,2.2298,.2107;-3.0266,3.4612,.7951;5.4121,-3.1029,-1.0575;-.8321,-1.7704,-.3895;-3.8579,1.0472,1.9101;-1.8204,2.2758,-.9563;-.8285,-.7324,1.7635;-3.8602,3.4514,1.9382;-4.2744,2.2678,2.4784;-2.5973,4.68,.219;6.158,-2.7843,.2438;5.7682,-2.065,-2.1276;5.7975,-4.5028,-1.5459;.6414,-1.8491,-.6103;-1.4288,3.4707,-1.4971;-1.8126,4.6878,-.9007;3.9702,-3.0535,-.8002;1.3898,-2.9141,-.3107;2.7848,-2.9881,-.5786;-3.2337,-1.1128,.7139;-2.8814,-.3563,-.8295;-1.1981,-2.6999,.0755;-1.3122,-1.7033,-1.3712;-4.1853,.118,2.3613;-1.5088,1.3543,-1.4274;-1.3599,-1.5532,2.2685;-1.0302,.1853,2.3155;.2408,-.9278,1.847;-4.1678,4.3956,2.3712;-4.9192,2.2585,3.3475;-2.9048,5.6105,.6808;7.2357,-2.8163,.0743;5.9174,-3.5063,1.0248;5.9031,-1.7897,.6115;6.842,-2.0842,-2.3221;5.2524,-2.2702,-3.0663;5.5021,-1.0569,-1.8078;6.8729,-4.5487,-1.7265;5.5468,-5.265,-.8074;5.2891,-4.7526,-2.4779;1.1059,-.9842,-1.0736;-.8169,3.4825,-2.3896;-1.4881,5.6248,-1.3338;.9334,-3.7818,.1579; 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 2762 GEPOL Volume 2238.6214 GEPOL Surface-area 1306.4156 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -870.03140585 1587.31668749 -2457.34809334 -4327.30334182 1869.95524848 -0.02194415 -1735.90018636 865.86878051 2.00480746 79.000078427785 79.000078427785 158.000156855570 -88.992106211043 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 -392.2757 -280.4820 -280.1681 -280.1352 -280.0906 -279.9993 -279.9828 -279.9151 -279.8556 -279.7173 -279.6917 -279.6739 -279.6717 -279.6597 -279.6532 -279.6472 -279.6170 -279.6136 -279.5414 -279.1648 -279.1630 -279.1620 -28.5208 -27.1620 -25.9258 -25.6977 -25.1874 -24.5036 -23.3644 -23.3395 -22.9724 -22.1233 -21.7542 -21.7151 -21.7124 -20.0903 -19.7755 -19.6294 -19.0097 -18.4395 -18.2981 -16.8210 -16.6382 -16.5111 -16.2633 -15.7680 -15.6886 -15.4782 -15.0654 -14.7017 -14.6891 -14.6502 -14.3770 -14.0310 -13.9156 -13.7103 -13.4421 -13.3434 -13.2292 -13.1789 -12.8195 -12.5756 -12.4727 -12.3814 -12.3284 -12.2673 -12.1049 -11.8621 -11.7242 -11.7078 -11.5327 -11.3159 -11.1997 -10.2591 -9.7006 -9.0225 -8.6677 -8.5375 -8.0924 0.6171 1.3633 1.4330 2.6453 3.0462 3.3940 3.5256 3.8978 4.0955 4.2780 4.4125 4.5163 4.6538 4.7152 4.7660 4.8914 4.9273 4.9992 5.1425 5.1898 5.1919 5.2620 5.3578 5.4604 5.6424 5.6950 5.8325 5.9578 6.0890 6.1469 6.3175 6.6393 6.7243 6.7668 6.8023 6.8312 6.9067 7.0436 7.1342 7.1923 7.2301 7.3660 7.5567 7.7496 7.8765 7.9828 8.0640 8.1590 8.1635 8.3669 8.5888 8.6816 8.8926 8.9401 9.1107 9.2464 9.3098 9.5274 9.6111 9.7711 9.8968 9.9753 10.0350 10.1887 10.2695 10.3372 10.4700 10.6004 10.6866 10.8143 10.8563 10.9356 11.0215 11.2915 11.4307 11.4733 11.8023 11.8458 11.9620 11.9971 12.1356 12.3579 12.4558 12.4883 12.6109 12.6278 12.7297 12.8318 12.9607 13.0661 13.0958 13.2697 13.4682 13.5808 13.6685 13.7726 13.8205 13.9300 13.9669 14.0647 14.1552 14.2024 14.3197 14.4355 14.5295 14.6475 14.6963 14.7382 14.7764 14.8186 14.9631 14.9862 15.0325 15.2185 15.2900 15.3628 15.4654 15.5224 15.5715 15.6360 15.8418 15.9205 16.0630 16.1362 16.2791 16.3364 16.3997 16.5708 16.8175 16.9012 17.1789 17.3563 17.5379 17.6037 17.8331 18.0956 18.1753 18.2461 18.2553 18.6958 18.7817 18.8509 18.9448 19.2270 19.2709 19.4980 19.7529 19.9201 20.0218 20.1775 20.2620 20.5014 20.7820 20.9647 21.0140 21.1635 21.2277 21.4022 21.4089 21.6658 21.7534 21.9032 22.0873 22.1789 22.2919 22.3660 22.6020 22.6453 22.8878 22.9901 23.1815 23.1991 23.4254 23.5795 23.7024 23.9181 23.9942 24.1877 24.3302 24.4093 24.4663 24.5535 24.8479 25.0424 25.1064 25.3985 25.5266 25.7114 25.8767 26.0282 26.4136 26.6192 26.7961 26.8760 27.0029 27.1388 27.2383 27.3505 27.6125 27.7418 27.8966 27.9617 28.1903 28.3893 28.4497 28.5201 28.6791 28.7560 28.8619 28.9695 28.9998 29.2570 29.3521 29.3981 29.4689 29.6702 29.7753 29.8617 30.1426 30.5317 30.7164 30.8319 30.9351 31.0420 31.1370 31.3031 31.3192 31.4810 31.8331 31.9042 32.2423 32.4731 32.5546 32.6664 32.8250 32.9028 32.9878 33.2504 33.3027 33.4682 33.7701 33.9263 33.9481 34.1698 34.2234 34.3456 34.5802 34.6991 34.7160 34.8759 34.9661 35.1282 35.3398 35.4312 35.5804 35.7852 35.8187 35.9893 36.1126 36.2120 36.3933 36.5777 36.6554 36.8513 37.0759 37.1701 37.2723 37.3243 37.4962 37.9051 38.0245 38.0990 38.1512 38.2418 38.3358 38.5886 38.6698 38.7551 38.9123 39.1076 39.2515 39.3862 39.6380 39.6452 39.8495 40.1290 40.1878 40.3408 40.5215 40.6618 40.6970 41.0062 41.1764 41.3985 41.5220 41.6061 41.7428 41.8483 41.9089 42.0162 42.1036 42.1985 42.4117 42.4838 42.6592 42.7445 42.8265 42.8978 43.0303 43.2078 43.4126 43.5254 43.7059 43.7776 43.9122 44.1599 44.3214 44.4066 44.4996 44.5828 44.7240 44.8301 44.9551 45.2286 45.3919 45.4924 45.5665 45.7335 46.0142 46.1961 46.2501 46.5752 46.6932 46.8576 46.9056 47.0826 47.3932 47.4486 47.5556 47.7533 47.8553 48.1225 48.3129 48.6098 48.7310 48.8066 48.9024 49.1783 49.4027 49.4647 49.6654 49.9635 50.0709 50.3078 50.5256 50.7319 51.0340 51.2155 51.3429 51.6255 51.9301 52.0330 52.1557 52.5298 52.8402 52.8816 53.5732 53.6934 54.0230 54.2015 54.3195 54.7271 54.7425 54.9663 55.3179 55.3758 55.9660 56.1384 56.1850 56.8567 57.4014 57.5176 57.9436 58.0529 58.3423 58.3796 58.5862 58.8237 59.0818 59.2029 59.4056 59.6698 60.0577 60.2938 60.5338 60.7094 61.1865 61.4031 61.9205 61.9749 62.5289 62.5699 62.6572 62.9966 63.3869 63.7106 64.0890 64.2906 64.3412 64.9108 65.1286 65.7852 66.1895 66.3524 66.6129 66.8623 67.2241 67.5341 67.7782 68.2102 68.9768 69.0166 69.2637 69.4453 69.6630 69.9548 70.2217 70.4843 70.7281 70.8132 71.0839 71.1783 71.4359 71.6691 71.9551 72.0221 72.5841 72.8425 72.8758 73.3556 73.4376 73.7738 73.8935 74.3435 74.4426 74.7390 74.8692 75.2400 75.3351 75.4834 75.7552 75.9705 76.0195 76.1504 76.3114 76.4225 76.7551 76.8712 77.0937 77.1661 77.3159 77.4306 77.4580 77.7267 77.7537 77.9373 78.0828 78.3165 78.8773 79.0147 79.1917 79.2400 79.3216 79.3809 79.4570 79.5083 79.7001 79.7864 79.8678 79.9379 80.1714 80.5481 80.5943 80.7061 80.8399 80.9130 81.0829 81.3504 81.3698 81.6087 81.6656 81.7887 81.9835 82.0504 82.1915 82.3740 82.5660 82.7351 82.9957 83.1188 83.3288 83.4317 83.4630 83.5463 83.6426 83.7892 83.9076 84.0636 84.1504 84.2425 84.3240 84.5345 84.5793 84.7096 84.7677 84.9052 84.9378 85.2322 85.2759 85.4730 85.5058 85.6697 85.7116 85.9312 86.1326 86.1938 86.3147 86.4025 86.5510 86.5927 86.7136 86.7623 86.9991 87.0876 87.1644 87.3174 87.3615 87.6411 87.8174 87.9948 88.2659 88.3778 88.4496 88.6739 88.9203 89.0545 89.0904 89.2190 89.4250 89.5384 89.6543 89.7891 90.0133 90.0959 90.3040 90.4551 90.6833 90.8074 90.9614 91.0860 91.2539 91.3858 91.8572 91.9062 91.9305 92.1260 92.2803 92.3535 92.3959 92.4881 92.6863 92.8656 92.9172 93.0531 93.2834 93.4626 93.5729 93.8061 93.9195 93.9406 94.0540 94.2310 94.3821 94.4630 94.5448 94.8018 94.8930 94.9023 95.2004 95.2491 95.3170 95.5203 95.6428 95.8610 96.0543 96.1123 96.2029 96.2727 96.4731 96.5165 96.5825 96.9188 96.9976 97.2001 97.4485 97.5512 97.7525 97.8468 98.0776 98.3611 98.4836 98.6656 98.7228 98.9481 99.0914 99.1432 99.3397 99.6332 99.6515 99.9204 99.9517 100.2876 100.3521 100.5549 100.6390 100.6703 100.7604 100.7988 100.9635 101.2563 101.4137 101.4235 101.9151 101.9465 102.0442 102.3971 102.6293 102.8843 102.9491 103.2278 103.4319 103.5489 103.6595 103.7033 103.9512 104.0736 104.1050 104.3254 104.4645 104.6400 104.8684 104.9631 105.1713 105.3194 105.4215 105.4784 105.7424 105.9820 106.2847 106.3759 106.4527 106.6659 106.7650 106.9256 107.0268 107.3870 107.5614 107.6838 107.9382 107.9986 108.1842 108.5343 108.6881 108.8529 109.1377 109.1983 109.5591 109.7677 109.8380 109.9374 110.1298 110.2108 110.3629 110.4891 110.5261 110.6448 110.7740 111.0250 111.1323 111.2427 111.4145 111.6757 111.7580 111.9194 112.3469 112.5905 112.8290 112.9510 113.1271 113.2684 113.5130 113.5764 113.7354 113.9417 114.2505 114.2733 114.5515 114.5855 114.7805 114.8363 115.1670 115.2469 115.3811 115.4644 115.5225 115.6927 115.8503 115.9251 116.0201 116.0914 116.1306 116.5044 116.5561 116.6615 116.7225 116.7741 116.9754 117.0954 117.3092 117.4478 117.6308 117.7631 117.8301 117.9583 118.0030 118.1824 118.2780 118.3587 118.5872 118.6670 118.9815 119.2084 119.2838 119.4906 119.8003 119.9661 120.1438 120.3393 120.5628 120.6356 120.7196 120.9430 120.9943 121.1298 121.2052 121.3377 121.4189 121.8787 122.0214 122.3335 122.5097 122.8917 123.1665 123.3434 123.6454 123.6519 123.9981 124.1339 124.2069 124.3297 124.6519 124.7894 124.9997 125.2529 125.5928 125.6363 126.0858 126.4101 126.8536 126.9344 127.2536 127.6891 127.8259 128.1154 128.5360 128.8129 128.8519 129.1620 129.3747 129.6496 129.8424 129.9769 130.1139 130.4371 130.4861 130.6174 130.6909 130.9406 131.2327 131.3542 131.6190 131.7386 131.9870 132.1591 132.3253 132.6254 132.7715 133.0190 133.1831 133.3075 133.5215 133.6892 133.9367 134.0275 134.1194 134.3966 134.6186 135.0650 135.2405 135.3777 135.5022 135.8035 135.9384 136.5775 136.7881 137.4114 137.7807 137.9649 137.9829 138.2374 138.7230 138.8769 139.8142 140.0932 140.2054 140.8256 141.1202 141.1748 141.7995 142.3516 142.4314 142.7957 142.8530 142.9361 143.5067 143.8038 143.8409 144.1838 144.2776 144.8048 144.8858 144.9568 145.0558 145.2749 145.6780 145.7223 145.9528 146.1188 146.4387 146.6357 147.1259 147.4223 147.5242 147.7559 147.9371 148.1201 148.2554 148.3919 148.4232 148.5413 148.6513 148.9535 149.1679 149.2159 149.7823 149.9023 150.0523 150.1041 150.2676 150.3211 150.4481 150.6969 151.1424 151.4183 151.8479 152.2521 152.4517 152.6278 153.3223 153.8369 154.2862 154.7373 154.7464 155.2148 155.4089 155.6298 156.0455 156.3520 156.5241 156.6939 156.8032 157.3003 157.5585 157.7875 158.1950 158.2565 158.3872 158.4192 158.5649 158.9486 159.4318 159.8309 160.2380 160.3724 160.5999 160.8767 162.1011 162.8513 163.2291 163.8721 165.5436 166.4593 166.9974 167.8235 168.9068 169.9264 170.6394 171.2453 172.6718 178.3611 188.2779 616.9399 625.1885 626.5868 631.4400 632.9093 633.8565 635.3202 636.5044 637.1900 638.6239 639.5883 640.9492 643.3947 646.1409 646.2736 648.0908 648.8412 651.0793 651.3659 664.3904 665.5922 897.4620 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 -0.226158 -0.028814 0.048317 -0.084876 -0.039535 0.070333 -0.038796 -0.126666 -0.245568 -0.216338 -0.150317 -0.145612 -0.099612 -0.290757 -0.291925 -0.290332 -0.133244 -0.157182 -0.158847 -0.318800 -0.222439 0.237303 0.103176 0.116467 0.095865 0.102674 0.133266 0.141832 0.083926 0.105456 0.109452 0.144194 0.157994 0.144478 0.096913 0.100705 0.101252 0.097487 0.100683 0.100307 0.097485 0.100397 0.100672 0.122150 0.157985 0.159635 0.135414 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 7.2262 6.0288 5.9517 6.0849 6.0395 5.9297 6.0388 6.1267 6.2456 6.2163 6.1503 6.1456 6.0996 6.2908 6.2919 6.2903 6.1332 6.1572 6.1588 6.3188 6.2224 5.7627 0.8968 0.8835 0.9041 0.8973 0.8667 0.8582 0.9161 0.8945 0.8905 0.8558 0.8420 0.8555 0.9031 0.8993 0.8987 0.9025 0.8993 0.8997 0.9025 0.8996 0.8993 0.8779 0.8420 0.8404 0.8646 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 -0.2262 -0.0288 0.0483 -0.0849 -0.0395 0.0703 -0.0388 -0.1267 -0.2456 -0.2163 -0.1503 -0.1456 -0.0996 -0.2908 -0.2919 -0.2903 -0.1332 -0.1572 -0.1588 -0.3188 -0.2224 0.2373 0.1032 0.1165 0.0959 0.1027 0.1333 0.1418 0.0839 0.1055 0.1095 0.1442 0.1580 0.1445 0.0969 0.1007 0.1013 0.0975 0.1007 0.1003 0.0975 0.1004 0.1007 0.1221 0.1580 0.1596 0.1354 2.7824 3.7149 3.5031 3.8456 3.8511 4.0235 3.8892 3.8829 3.9865 3.9615 3.9229 3.9063 3.8659 3.8949 3.8931 3.8939 3.8956 3.9294 3.9016 4.1102 4.0225 3.6547 1.0115 0.9939 1.0129 0.9984 1.0112 1.0256 1.0056 0.9926 0.9965 1.0047 0.9908 1.0046 1.0035 1.0057 1.0052 1.0031 1.0057 1.0059 1.0031 1.0056 1.0057 1.0217 0.9926 0.9894 1.0060 2.7824 3.7149 3.5031 3.8456 3.8511 4.0235 3.8892 3.8829 3.9865 3.9615 3.9229 3.9063 3.8659 3.8949 3.8931 3.8939 3.8956 3.9294 3.9016 4.1102 4.0225 3.6547 1.0115 0.9939 1.0129 0.9984 1.0112 1.0256 1.0056 0.9926 0.9965 1.0047 0.9908 1.0046 1.0035 1.0057 1.0052 1.0031 1.0057 1.0059 1.0031 1.0056 1.0057 1.0217 0.9926 0.9894 1.0060 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8521 0.9083 0.9481 0.8808 0.9861 1.0182 1.1718 1.4935 1.3269 1.2519 1.2288 1.2577 0.9396 0.9366 0.9391 1.3926 -0.2727 0.9737 0.9971 0.9755 1.2928 0.9874 1.6013 0.9604 0.9820 0.9858 0.9838 1.5764 0.9717 0.9852 1.5598 0.9717 0.9917 0.9875 0.9876 0.9918 0.9881 0.9879 0.9917 0.9876 0.9878 1.8839 0.9720 1.2738 0.9834 0.9833 2.7504 1.1451 0.9486 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 -0.019214142 -870.050619995337 24.01671 -24.11232 -0.09561 -17.32854 17.00647 -0.32208 -2.63241 2.68377 0.05136 0.33987 0.86389