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 47 O O 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 H H H 1 1 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 3 3 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.274,-2.3566,-.6173;4.1249,-1.5599,1.4658;-3.1908,-.237,-.6143;-3.253,1.1386,.05;-3.6727,2.2708,-.8811;-3.5608,3.6371,-.2155;-4.0424,4.8121,-1.0681;-2.6816,-1.3169,.3571;-4.5408,-.6657,-1.1768;-4.0453,6.0957,-.2452;-3.2008,4.9909,-2.3272;-1.3129,-1.0465,.8879;-.2075,-1.5996,.3771;1.1536,-1.3608,.8468;1.3332,-.4625,2.0278;2.1468,-1.965,.1577;3.5774,-1.9134,.4447;5.6916,-2.411,-.4901;6.1185,-3.4941,.3863;6.4799,-4.3988,1.0886;-2.474,-.1815,-1.4427;-3.9383,1.0926,.9049;-2.2693,1.3835,.4642;-3.0511,2.2379,-1.7815;-4.7038,2.1231,-1.216;-2.5195,3.8158,.0784;-4.1376,3.6201,.716;-5.0746,4.605,-1.3756;-2.6879,-2.2794,-.1606;-3.3861,-1.3972,1.1915;-5.3036,-.6802,-.3943;-4.8885,.0026,-1.9647;-4.4874,-1.6686,-1.6042;-3.0369,6.3459,.0941;-4.6762,6.0008,.6406;-4.4164,6.9428,-.825;-3.256,4.1263,-2.9896;-3.5303,5.8588,-2.9015;-2.149,5.1457,-2.0731;-1.2364,-.3491,1.7156;-.31,-2.2933,-.4532;.8434,.495,1.8454;2.3709,-.268,2.2687;.8555,-.8961,2.9081;1.8757,-2.5501,-.7135;6.0965,-1.4573,-.1454;6.0671,-2.582,-1.4986;6.8011,-5.2078,1.7059; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1420.3400398348 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 1.597e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.334 sec 8 8 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 1 1 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.274,-2.3566,-.6173;4.1249,-1.5599,1.4658;-3.1908,-.237,-.6143;-3.253,1.1386,.05;-3.6727,2.2708,-.8811;-3.5608,3.6371,-.2155;-4.0424,4.8121,-1.0681;-2.6816,-1.3169,.3571;-4.5408,-.6657,-1.1768;-4.0453,6.0957,-.2452;-3.2008,4.9909,-2.3272;-1.3129,-1.0465,.8879;-.2075,-1.5996,.3771;1.1536,-1.3608,.8468;1.3332,-.4625,2.0278;2.1468,-1.965,.1577;3.5774,-1.9134,.4447;5.6916,-2.411,-.4901;6.1185,-3.4941,.3863;6.4799,-4.3988,1.0886;-2.474,-.1815,-1.4427;-3.9383,1.0926,.9049;-2.2693,1.3835,.4642;-3.0511,2.2379,-1.7815;-4.7038,2.1231,-1.216;-2.5195,3.8158,.0784;-4.1376,3.6201,.716;-5.0746,4.605,-1.3756;-2.6879,-2.2794,-.1606;-3.3861,-1.3972,1.1915;-5.3036,-.6802,-.3943;-4.8885,.0026,-1.9647;-4.4874,-1.6686,-1.6042;-3.0369,6.3459,.0941;-4.6762,6.0008,.6406;-4.4164,6.9428,-.825;-3.256,4.1263,-2.9896;-3.5303,5.8588,-2.9015;-2.149,5.1457,-2.0731;-1.2364,-.3491,1.7156;-.31,-2.2933,-.4532;.8434,.495,1.8454;2.3709,-.268,2.2687;.8555,-.8961,2.9081;1.8757,-2.5501,-.7135;6.0965,-1.4573,-.1454;6.0671,-2.582,-1.4986;6.8011,-5.2078,1.7059; 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" 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:4.274,-2.3566,-.6173;4.1249,-1.5599,1.4658;-3.1908,-.237,-.6143;-3.253,1.1386,.05;-3.6727,2.2708,-.8811;-3.5608,3.6371,-.2155;-4.0424,4.8121,-1.0681;-2.6816,-1.3169,.3571;-4.5408,-.6657,-1.1768;-4.0453,6.0957,-.2452;-3.2008,4.9909,-2.3272;-1.3129,-1.0465,.8879;-.2075,-1.5996,.3771;1.1536,-1.3608,.8468;1.3332,-.4625,2.0278;2.1468,-1.965,.1577;3.5774,-1.9134,.4447;5.6916,-2.411,-.4901;6.1185,-3.4941,.3863;6.4799,-4.3988,1.0886;-2.474,-.1815,-1.4427;-3.9383,1.0926,.9049;-2.2693,1.3835,.4642;-3.0511,2.2379,-1.7815;-4.7038,2.1231,-1.216;-2.5195,3.8158,.0784;-4.1376,3.6201,.716;-5.0746,4.605,-1.3756;-2.6879,-2.2794,-.1606;-3.3861,-1.3972,1.1915;-5.3036,-.6802,-.3943;-4.8885,.0026,-1.9647;-4.4874,-1.6686,-1.6042;-3.0369,6.3459,.0941;-4.6762,6.0008,.6406;-4.4164,6.9428,-.825;-3.256,4.1263,-2.9896;-3.5303,5.8588,-2.9015;-2.149,5.1457,-2.0731;-1.2364,-.3491,1.7156;-.31,-2.2933,-.4532;.8434,.495,1.8454;2.3709,-.268,2.2687;.8555,-.8961,2.9081;1.8757,-2.5501,-.7135;6.0965,-1.4573,-.1454;6.0671,-2.582,-1.4986;6.8011,-5.2078,1.7059; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2927 GEPOL Volume 2167.8711 GEPOL Surface-area 1333.1766 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -853.23346690 1420.34003983 -2273.57350674 -3975.11605080 1701.54254406 -0.02673989 -1702.39066843 849.15720153 2.00480037 76.000138160362 76.000138160362 152.000276320723 -85.609038593702 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.8536 -523.1673 -283.4774 -281.8341 -280.7026 -280.0495 -279.8111 -279.7729 -279.7313 -279.5809 -279.4904 -279.3491 -279.3416 -279.3083 -279.0798 -279.0470 -279.0324 -278.9335 -278.8997 -278.8900 -33.7316 -31.1693 -26.1218 -25.5029 -25.0617 -24.8528 -24.0042 -23.2977 -22.9697 -22.1393 -21.5354 -21.4256 -21.1804 -20.0103 -19.1977 -18.6266 -18.0181 -17.8223 -17.4038 -17.3429 -16.6347 -16.4582 -16.3599 -15.7210 -15.4746 -15.1694 -14.9730 -14.6725 -14.5504 -14.2777 -14.1642 -13.9897 -13.8691 -13.6275 -13.4661 -13.0740 -12.8456 -12.7911 -12.5959 -12.4380 -12.3840 -12.1280 -11.9208 -11.7555 -11.5504 -11.4937 -11.1656 -10.9885 -10.9213 -10.8228 -10.7964 -10.7168 -10.4613 -10.3560 -10.1445 -8.6557 0.1865 2.5721 3.0646 3.1738 3.3397 3.5378 3.7008 3.8215 3.9338 4.1518 4.3603 4.4221 4.5006 4.7425 4.8023 4.9044 5.0782 5.1432 5.2420 5.2915 5.4215 5.5442 5.7042 5.8071 5.8701 5.9482 5.9765 6.0274 6.1973 6.3740 6.5136 6.6349 6.6824 6.7712 6.8252 6.9428 7.1018 7.2340 7.2628 7.4690 7.5792 7.6673 7.8144 7.8728 7.9488 7.9866 8.1655 8.2973 8.5510 8.5770 8.6901 8.8398 9.0165 9.0295 9.1016 9.3620 9.4757 9.7805 9.8394 9.9149 9.9993 10.2633 10.4934 10.5921 10.7253 10.8350 10.9373 11.0648 11.2141 11.2770 11.4493 11.6331 11.7727 11.8404 11.9630 11.9786 12.0631 12.2332 12.3719 12.6085 12.7365 12.7816 12.8882 12.9669 13.1988 13.2341 13.2981 13.3789 13.4745 13.5355 13.7343 13.8291 13.8911 13.9080 14.0297 14.1721 14.2545 14.2751 14.3877 14.4235 14.4603 14.5281 14.6729 14.8087 14.9018 14.9961 15.0728 15.1172 15.1592 15.3022 15.4730 15.4852 15.6161 15.6600 15.7073 15.8377 15.9602 16.1557 16.2423 16.3207 16.3565 16.4547 16.6014 16.8221 17.0167 17.1390 17.2278 17.3866 17.7148 17.8095 17.9838 18.1316 18.3753 18.4385 18.4860 18.7176 18.7908 18.8825 19.1436 19.1750 19.4218 19.5020 19.7517 19.8385 20.0163 20.1831 20.2428 20.4088 20.5223 20.7061 20.8784 20.9404 21.1246 21.2012 21.4973 21.6780 21.8352 22.0169 22.3622 22.4446 22.5071 22.8152 22.8910 23.0512 23.3483 23.7160 23.8725 24.1193 24.1685 24.2482 24.3772 24.4680 24.7511 24.9537 25.0354 25.2877 25.5973 25.7187 25.9092 26.0080 26.0654 26.1922 26.3694 26.6358 26.7534 26.8414 26.9900 27.2177 27.3394 27.6392 27.8520 27.9308 28.1742 28.4905 28.5141 28.7000 28.7637 28.9315 29.0119 29.0701 29.0912 29.2930 29.4230 29.4321 29.6086 29.7248 30.0193 30.1306 30.1945 30.3110 30.4217 30.6175 30.9225 31.1978 31.2508 31.3316 31.3821 31.6492 31.8139 31.8953 31.9979 32.0870 32.2541 32.3758 32.6797 32.8116 32.9087 33.0281 33.2043 33.2944 33.4597 33.5677 33.6533 33.8842 34.0170 34.2449 34.3375 34.3881 34.5661 34.6967 34.9337 35.0431 35.3679 35.4117 35.5873 35.7240 35.7399 36.0380 36.0779 36.2045 36.4221 36.5397 36.7000 36.9156 37.1527 37.3700 37.4188 37.5611 37.6379 37.8878 38.1392 38.2720 38.3099 38.4913 38.6306 39.0267 39.1072 39.3377 39.3580 39.4314 39.5016 39.6471 39.8216 39.9343 39.9970 40.3373 40.4100 40.6050 40.7399 40.8802 41.1099 41.2685 41.4587 41.5305 41.5619 41.7303 41.9257 41.9785 42.0418 42.1774 42.3469 42.4032 42.4852 42.5958 42.6873 42.8671 43.0469 43.1487 43.3249 43.3449 43.4694 43.8124 43.9504 43.9632 44.0129 44.1016 44.3115 44.4685 44.4825 44.6310 44.7186 44.8083 44.9988 45.1657 45.4064 45.5501 45.6303 45.7327 45.9297 46.1675 46.3118 46.5818 46.7311 46.7549 46.8944 47.1794 47.2942 47.3485 47.4142 47.6820 48.0986 48.1835 48.3145 48.4979 48.6547 48.9530 48.9806 49.1816 49.4558 49.5680 50.0001 50.1777 50.5545 50.6794 50.8563 51.4331 51.4917 51.9596 52.0300 52.2246 52.6998 52.7370 52.9147 53.1470 53.3917 53.8387 54.1584 54.3006 54.5309 55.1388 55.3324 55.8205 56.3529 56.8151 57.1489 57.6348 57.7698 58.0811 58.6253 58.8521 59.0489 59.3204 59.3810 59.6024 60.1600 60.3061 60.4801 60.7242 61.0359 61.1963 61.3153 61.8330 62.4331 62.5156 63.0017 63.2514 63.3662 63.7222 63.9626 64.3088 64.4750 64.6138 65.4004 65.5646 66.1248 66.2446 66.4412 67.0138 67.4033 68.0140 68.3233 68.8187 69.1607 69.7247 69.8725 70.0243 70.3477 70.4224 70.4966 70.9237 71.0852 71.2175 71.2998 71.4404 71.6144 71.8008 71.8898 72.1645 72.3849 72.6393 73.0169 73.2040 73.2785 73.4389 73.6545 73.9225 74.0680 74.1733 74.3196 74.7077 74.7793 75.0228 75.2050 75.5165 75.7133 75.9135 76.1768 76.3767 76.5046 76.7794 76.9077 77.0152 77.2696 77.3977 77.4813 77.6994 77.9820 78.2907 78.5239 78.6444 78.7704 79.1315 79.1822 79.2728 79.3623 79.6825 79.6979 79.7967 79.8550 80.0006 80.3421 80.3811 80.5144 80.6710 80.7943 80.9557 81.0302 81.2414 81.2565 81.3629 81.6199 81.7342 81.9902 82.0416 82.1676 82.3180 82.3654 82.4619 82.5705 82.6561 82.7222 82.9927 83.1310 83.2962 83.3803 83.5980 83.6289 83.6975 83.8021 83.9510 84.0336 84.0821 84.1800 84.4532 84.5661 84.9230 84.9846 85.0515 85.1555 85.2165 85.4913 85.6427 85.7939 85.8428 86.0647 86.0955 86.2233 86.2988 86.4633 86.7015 86.8956 87.0037 87.1737 87.3345 87.4989 87.5684 87.7524 87.9110 88.0969 88.2018 88.3233 88.3693 88.5736 88.7692 88.8964 89.0219 89.1163 89.3554 89.4376 89.6785 89.7901 89.9079 90.1667 90.3499 90.4376 90.6060 90.6391 90.7512 90.9058 91.0651 91.3355 91.4685 91.6777 91.9628 92.0566 92.2036 92.3543 92.4809 92.5068 92.8013 92.9241 93.1360 93.2152 93.2580 93.4218 93.6148 93.6620 93.7887 94.0196 94.1320 94.3045 94.5292 94.5961 94.6638 94.9725 95.1642 95.2747 95.5062 95.7540 95.9532 95.9979 96.1917 96.3372 96.5384 96.6943 96.8969 97.1541 97.1709 97.3403 97.4864 97.8117 97.9793 98.1207 98.3131 98.4310 98.5252 98.8418 99.0095 99.0820 99.1077 99.3710 99.5917 99.7987 99.8558 100.0306 100.1356 100.3734 100.4221 100.6281 100.8289 101.0895 101.2920 101.4219 101.5763 101.8493 102.0166 102.1304 102.3825 102.5329 102.6318 102.8931 102.9938 103.0978 103.2466 103.2601 103.4715 103.6534 103.8358 104.0296 104.3232 104.5586 104.7189 104.9406 105.1935 105.3399 105.5842 105.6521 105.9438 106.2439 106.4103 106.5710 107.0033 107.1870 107.2544 107.3436 107.8055 107.9015 107.9998 108.1517 108.3561 108.4676 108.6361 108.8428 108.9606 109.0987 109.1757 109.3363 109.4406 109.6236 109.7494 109.8237 109.9697 110.1548 110.3773 110.4651 110.7493 110.9681 111.1512 111.1661 111.3356 111.3881 111.5052 111.8060 111.9989 112.0464 112.2402 112.5104 112.6999 112.8430 113.0574 113.1914 113.3107 113.3686 113.5102 113.6042 113.7528 114.0921 114.1253 114.2219 114.3642 114.5340 114.5608 114.8116 114.9172 115.1089 115.1848 115.4043 115.5572 115.8285 116.0264 116.1704 116.2683 116.3717 116.5335 116.6905 116.7322 116.8382 116.9091 117.1584 117.2589 117.4978 117.6376 117.7757 117.8426 117.9817 118.2858 118.4296 118.5042 118.7651 119.0450 119.1490 119.3468 119.6877 119.8752 119.9259 120.1608 120.2835 120.4271 120.7073 120.8037 120.9171 121.1219 121.1817 121.3350 121.4135 121.9063 122.1613 122.3013 122.4102 122.6127 122.7379 123.0229 123.0581 123.2907 123.4121 123.7290 123.7926 124.1644 124.3126 124.5530 124.9714 125.3150 125.7448 126.0255 126.0495 126.2818 126.7545 126.8259 127.1875 127.6883 127.6956 128.0520 128.2730 128.3855 128.5204 128.7091 128.9558 129.0777 129.2713 129.5213 129.8592 129.9848 130.0748 130.3731 130.4689 130.6652 130.9868 131.2007 131.3519 131.6718 131.7375 132.1541 132.3509 132.7136 132.9573 133.2278 133.3546 133.5952 133.7498 133.9896 134.4752 134.5301 134.6690 134.8770 134.9692 135.0994 135.2415 135.8076 136.0116 136.2602 136.5948 136.8723 137.1413 137.3890 137.6452 137.9655 138.3055 138.4790 138.8900 139.0933 139.5824 139.9363 140.1046 140.2162 140.4130 140.8499 141.2005 141.3224 141.4168 141.5366 141.8936 142.1891 142.3221 142.4465 142.9383 142.9893 143.2006 143.2864 143.5831 143.8245 144.0694 144.3256 144.5560 145.2303 145.3325 145.7459 145.8970 145.9375 146.2064 146.5515 147.0594 147.1305 147.2956 147.4023 147.6252 148.1833 148.3725 148.6853 148.9465 149.1004 149.3206 149.4753 149.6558 149.7062 149.7843 149.9048 150.0949 150.4330 150.8176 150.9404 151.0897 151.1593 151.2907 151.7512 151.8690 152.2882 152.3876 152.6062 152.8773 153.1059 153.4958 153.5442 153.7469 153.8794 154.0855 154.2715 154.6683 154.8665 155.1050 155.3278 155.8911 156.1697 156.4887 156.5833 156.7874 157.0177 157.2876 157.3081 157.7102 158.0284 158.1290 158.4243 158.7081 158.7824 159.1932 159.4881 160.1029 160.1621 160.2059 160.9345 161.0717 161.1106 161.2877 161.5549 162.3391 162.9129 163.9484 164.8035 167.4777 168.0318 171.4275 172.2760 173.0336 176.9009 177.9272 179.0971 181.8893 185.6394 186.0006 187.9074 192.3363 192.7469 195.6985 198.2893 204.0359 206.0805 625.0367 629.5283 633.7534 634.1254 634.2928 636.4637 637.3595 639.4932 641.0663 641.6262 642.5464 643.4984 643.7720 646.1741 648.2073 648.3925 648.6202 651.3947 1198.2006 1207.9365 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 47 O O 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 H H H -0.284183 -0.492332 0.108579 -0.183883 -0.120966 -0.159380 0.076347 -0.142082 -0.329059 -0.298583 -0.306828 -0.130101 -0.143651 0.009466 -0.258923 -0.181816 0.480869 0.036980 -0.427744 0.032511 0.043918 0.071447 0.072671 0.067637 0.066797 0.065617 0.068597 0.025804 0.085977 0.095928 0.087667 0.093803 0.092491 0.080475 0.087840 0.090162 0.090390 0.091306 0.082390 0.133101 0.115989 0.103763 0.103570 0.112173 0.122031 0.138823 0.138332 0.286079 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 O O 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 H H H 8.2842 8.4923 5.8914 6.1839 6.1210 6.1594 5.9237 6.1421 6.3291 6.2986 6.3068 6.1301 6.1437 5.9905 6.2589 6.1818 5.5191 5.9630 6.4277 5.9675 0.9561 0.9286 0.9273 0.9324 0.9332 0.9344 0.9314 0.9742 0.9140 0.9041 0.9123 0.9062 0.9075 0.9195 0.9122 0.9098 0.9096 0.9087 0.9176 0.8669 0.8840 0.8962 0.8964 0.8878 0.8780 0.8612 0.8617 0.7139 8.0000 8.0000 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 1.0000 1.0000 1.0000 -0.2842 -0.4923 0.1086 -0.1839 -0.1210 -0.1594 0.0763 -0.1421 -0.3291 -0.2986 -0.3068 -0.1301 -0.1437 0.0095 -0.2589 -0.1818 0.4809 0.0370 -0.4277 0.0325 0.0439 0.0714 0.0727 0.0676 0.0668 0.0656 0.0686 0.0258 0.0860 0.0959 0.0877 0.0938 0.0925 0.0805 0.0878 0.0902 0.0904 0.0913 0.0824 0.1331 0.1160 0.1038 0.1036 0.1122 0.1220 0.1388 0.1383 0.2861 2.1221 2.0048 3.7772 3.9119 3.8726 3.8888 3.8132 3.9164 3.9524 3.9302 3.9284 3.8757 3.8895 3.7342 3.9343 3.7928 4.1322 3.8988 3.7081 3.6389 1.0229 1.0101 1.0102 1.0081 1.0084 1.0124 1.0112 1.0189 1.0144 1.0067 1.0002 1.0008 1.0049 1.0030 1.0046 1.0049 1.0022 1.0041 1.0026 0.9929 1.0221 0.9959 1.0285 0.9957 1.0295 0.9995 0.9898 0.9457 2.1221 2.0048 3.7772 3.9119 3.8726 3.8888 3.8132 3.9164 3.9524 3.9302 3.9284 3.8757 3.8895 3.7342 3.9343 3.7928 4.1322 3.8988 3.7081 3.6389 1.0229 1.0101 1.0102 1.0081 1.0084 1.0124 1.0112 1.0189 1.0144 1.0067 1.0002 1.0008 1.0049 1.0030 1.0046 1.0049 1.0022 1.0041 1.0026 0.9929 1.0221 0.9959 1.0285 0.9957 1.0295 0.9995 0.9898 0.9457 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1611 0.9157 1.8346 0.9467 0.9239 0.9215 1.0059 0.9257 1.0062 1.0037 0.9233 1.0136 1.0070 0.9474 1.0061 1.0103 0.9384 0.9345 1.0143 0.9417 1.0147 0.9958 0.9889 0.9988 1.0021 0.9864 0.9993 1.0019 0.9957 0.9995 0.9864 1.8479 0.9743 1.0651 0.9714 0.9474 1.6790 0.9807 0.9922 0.9832 1.0935 0.9757 1.0513 1.0333 0.9575 2.7116 0.9531 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 45 17 46 18 19 19 47 -0.018278362 -853.251745264341 -43.69336 42.34477 -1.34858 30.47432 -30.25252 0.22180 -6.72933 5.98547 -0.74386 1.55602 3.95509