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 48 O O 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 H H 1 1 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 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.6948,-1.4163,1.3197;3.3797,-1.59,-.8879;-4.1542,-.2771,.1613;-3.3745,.9794,.5711;-2.4396,1.5355,-.4989;-1.5371,2.6368,.0414;-.6349,3.3045,-.9969;-3.3769,-1.5679,.4791;-5.5135,-.3289,.8517;.1411,4.4529,-.3605;.3229,2.313,-1.6496;-2.0471,-1.6608,-.1868;-.8753,-1.6458,.454;.4396,-1.6617,-.1818;.4853,-1.7584,-1.6746;1.5129,-1.5662,.6271;2.9277,-1.5297,.2284;5.1063,-1.3349,1.1362;5.558,.0616,.7614;-4.3272,-.2401,-.9215;-2.8012,.7636,1.4805;-4.0796,1.7683,.8519;-3.0369,1.92,-1.3329;-1.8276,.7312,-.9095;-2.1571,3.4047,.5178;-.9096,2.2214,.8392;-1.2763,3.7244,-1.7813;-3.9887,-2.4231,.1714;-3.2552,-1.6473,1.5641;-5.4004,-.3343,1.9383;-6.1222,.5375,.5903;-6.0744,-1.2231,.575;.8067,4.0866,.4246;-.5279,5.1867,.092;.7567,4.9753,-1.0942;.9251,1.7942,-.8994;-.2017,1.5543,-2.2309;1.0097,2.8184,-2.3301;-2.0653,-1.7144,-1.2717;-.8813,-1.5871,1.5389;-.0151,-.8956,-2.1197;-.0529,-2.6465,-2.0099;1.4956,-1.8001,-2.0609;1.3404,-1.4993,1.6949;5.4372,-2.0601,.3906;5.5272,-1.6257,2.0983;5.223,.7946,1.495;6.6478,.0959,.7305;5.1884,.3542,-.2196; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1470.9749905049 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 2.429e-05 Time for diagonalization 0.396 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.363 sec Total time needed 0.768 sec 8 8 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 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.6948,-1.4163,1.3197;3.3797,-1.59,-.8879;-4.1542,-.2771,.1613;-3.3745,.9794,.5711;-2.4396,1.5355,-.4989;-1.5371,2.6368,.0414;-.6349,3.3045,-.9969;-3.3769,-1.5679,.4791;-5.5135,-.3289,.8517;.1411,4.4529,-.3605;.3229,2.313,-1.6496;-2.0471,-1.6608,-.1868;-.8753,-1.6457,.454;.4396,-1.6617,-.1818;.4853,-1.7584,-1.6746;1.5129,-1.5662,.6271;2.9277,-1.5297,.2284;5.1063,-1.3349,1.1362;5.558,.0616,.7614;-4.3272,-.2401,-.9215;-2.8012,.7636,1.4805;-4.0796,1.7683,.8519;-3.0369,1.92,-1.3329;-1.8276,.7312,-.9095;-2.1571,3.4047,.5178;-.9096,2.2214,.8392;-1.2763,3.7244,-1.7813;-3.9887,-2.4231,.1714;-3.2552,-1.6473,1.5641;-5.4004,-.3343,1.9383;-6.1222,.5375,.5903;-6.0744,-1.2231,.575;.8067,4.0866,.4246;-.5279,5.1867,.092;.7567,4.9753,-1.0942;.9251,1.7942,-.8994;-.2017,1.5543,-2.2309;1.0097,2.8184,-2.3301;-2.0653,-1.7144,-1.2717;-.8813,-1.5871,1.5389;-.0151,-.8956,-2.1197;-.0529,-2.6465,-2.0099;1.4956,-1.8001,-2.0609;1.3404,-1.4993,1.6949;5.4372,-2.0601,.3906;5.5272,-1.6257,2.0983;5.223,.7946,1.495;6.6478,.0959,.7305;5.1884,.3542,-.2196; 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 4 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;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;s19;s19;s19;/rC:3.6948,-1.4163,1.3197;3.3797,-1.59,-.8879;-4.1542,-.2771,.1613;-3.3745,.9794,.5711;-2.4396,1.5355,-.4989;-1.5371,2.6368,.0414;-.6349,3.3045,-.9969;-3.3769,-1.5679,.4791;-5.5135,-.3289,.8517;.1411,4.4529,-.3605;.3229,2.313,-1.6496;-2.0471,-1.6608,-.1868;-.8753,-1.6458,.454;.4396,-1.6617,-.1818;.4853,-1.7584,-1.6746;1.5129,-1.5662,.6271;2.9277,-1.5297,.2284;5.1063,-1.3349,1.1362;5.558,.0616,.7614;-4.3272,-.2401,-.9215;-2.8012,.7636,1.4805;-4.0796,1.7683,.8519;-3.0369,1.92,-1.3329;-1.8276,.7312,-.9095;-2.1571,3.4047,.5178;-.9096,2.2214,.8392;-1.2763,3.7244,-1.7813;-3.9887,-2.4231,.1714;-3.2552,-1.6473,1.5641;-5.4004,-.3343,1.9383;-6.1222,.5375,.5903;-6.0744,-1.2231,.575;.8067,4.0866,.4246;-.5279,5.1867,.092;.7567,4.9753,-1.0942;.9251,1.7942,-.8994;-.2017,1.5543,-2.2309;1.0097,2.8184,-2.3301;-2.0653,-1.7144,-1.2717;-.8813,-1.5871,1.5389;-.0151,-.8956,-2.1197;-.0529,-2.6465,-2.0099;1.4956,-1.8001,-2.0609;1.3404,-1.4993,1.6949;5.4372,-2.0601,.3906;5.5272,-1.6257,2.0983;5.223,.7946,1.495;6.6478,.0959,.7305;5.1884,.3542,-.2196; -816.41129165 1470.97499050 -2287.38628215 -4027.05644694 1739.67016478 -1628.89957811 812.48828647 2.00482838 74.000091465500 74.000091465500 148.000182930999 -82.315266103525 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.3280 -522.5927 -282.9737 -281.0546 -280.5615 -279.9659 -279.8412 -279.7446 -279.7309 -279.6883 -279.5406 -279.3798 -279.3497 -279.3344 -279.3180 -279.2815 -279.2554 -279.0799 -279.0552 -33.2346 -30.6662 -26.1934 -25.6753 -25.2202 -24.4061 -23.9607 -23.4490 -22.4841 -21.8039 -21.5870 -21.4101 -20.9553 -19.5461 -19.1406 -18.4619 -18.0019 -17.9080 -17.4308 -16.4455 -16.1527 -15.9171 -15.6853 -15.3358 -15.2344 -15.0068 -14.9343 -14.4606 -14.3500 -14.1873 -14.1329 -14.0013 -13.6074 -13.5418 -13.0721 -13.0264 -12.9270 -12.7867 -12.7485 -12.6734 -12.4030 -12.3161 -12.1047 -11.9659 -11.7764 -11.6879 -11.5329 -11.3488 -11.1460 -11.0842 -10.7609 -10.7029 -10.5632 -9.8949 -8.6181 0.3496 2.9233 3.0987 3.1711 3.3036 3.5275 3.7395 3.9575 4.1674 4.3007 4.3703 4.4793 4.5881 4.6727 4.8352 4.9208 5.0168 5.0398 5.1909 5.2860 5.3168 5.4844 5.5368 5.6096 5.7814 5.8608 5.9703 6.0246 6.1117 6.2257 6.3427 6.4430 6.5204 6.5960 6.7523 7.0347 7.0590 7.3135 7.4485 7.5053 7.6708 7.7347 8.0393 8.0700 8.1458 8.2579 8.5169 8.5426 8.5856 8.8145 8.8762 9.0047 9.0759 9.2229 9.3990 9.5746 9.7570 9.9374 10.0459 10.1953 10.2142 10.4125 10.5448 10.7188 10.8832 11.0483 11.1993 11.2750 11.3561 11.5112 11.5971 11.7411 11.9243 12.0572 12.2355 12.3419 12.5494 12.6433 12.7957 12.9245 13.0365 13.1804 13.1941 13.3056 13.3960 13.4384 13.5341 13.6190 13.7300 13.7619 13.8249 13.9265 14.2032 14.2223 14.3135 14.4137 14.4489 14.6402 14.6762 14.7722 14.7865 14.8642 14.9756 15.0989 15.1915 15.2642 15.3046 15.3477 15.4352 15.5493 15.6030 15.6396 15.7961 16.0187 16.1580 16.1911 16.2985 16.3733 16.5449 16.5965 16.6719 16.6821 16.9651 17.1646 17.2991 17.4263 17.5592 17.7885 17.9445 18.2502 18.3533 18.4389 18.5533 18.6640 18.8461 19.0333 19.1637 19.2258 19.3665 19.4538 19.6800 19.8590 20.1039 20.2466 20.4069 20.6658 20.8380 21.1077 21.1375 21.5193 21.6331 21.8049 22.0245 22.1016 22.2486 22.4963 22.5786 22.8772 23.0202 23.1072 23.3737 23.6554 23.8181 24.0783 24.1874 24.4234 24.6555 24.7070 24.8918 25.0604 25.2395 25.2955 25.3733 25.7366 25.8993 25.9813 26.3365 26.3627 26.6734 26.7908 26.9682 27.2720 27.3143 27.4796 27.4868 27.6307 27.6367 27.7804 27.8202 28.2659 28.3970 28.5178 28.6335 28.8996 28.9847 29.1249 29.1879 29.4598 29.5297 29.6109 29.7429 29.8206 29.9801 30.1310 30.2267 30.3327 30.6215 30.7332 31.0807 31.2015 31.3317 31.4516 31.5853 31.9106 31.9802 32.0911 32.1380 32.3634 32.4593 32.5380 32.6159 32.7257 32.8431 32.9912 33.0768 33.2947 33.5214 33.5505 33.7147 33.7587 33.9704 34.0174 34.2965 34.4249 34.6503 34.7595 34.8777 35.0133 35.1369 35.2674 35.4573 35.4965 35.6134 35.8049 35.9182 35.9765 36.3504 36.4221 36.5591 36.8225 36.9317 37.1292 37.3193 37.4179 37.6119 37.7379 37.8953 38.1840 38.3438 38.5487 38.6495 38.8795 39.0695 39.3216 39.3928 39.4799 39.7664 39.9814 40.0473 40.2876 40.3771 40.4460 40.6080 40.9410 41.0021 41.0644 41.1543 41.2383 41.3476 41.5015 41.6455 41.7349 41.8869 41.9562 42.0002 42.2937 42.3739 42.3931 42.5228 42.7019 42.7947 42.8418 43.0496 43.1131 43.2842 43.3251 43.4342 43.6001 43.6427 43.7731 44.0185 44.1248 44.2442 44.4389 44.5503 44.6515 44.7720 45.0611 45.1237 45.1703 45.3802 45.5412 45.5887 45.6814 45.9532 46.0843 46.1967 46.4083 46.5619 46.7305 46.8560 46.9684 47.0429 47.1883 47.3814 47.4897 47.7349 48.0397 48.1472 48.5146 48.5956 49.0034 49.3538 49.3668 49.5327 49.7265 50.2318 50.5330 50.7959 50.8924 51.1604 51.6220 51.8492 52.1530 52.3373 52.6498 52.9486 53.3474 53.5696 53.6547 54.3021 54.7807 54.9226 55.1483 55.5712 55.7165 55.9473 56.5297 57.0204 57.7056 57.9245 58.2239 58.4244 58.6196 58.8381 58.8737 59.4578 59.6124 59.6900 60.2620 60.5019 60.6501 60.8652 60.9441 61.4234 61.6475 61.8985 61.9989 62.3050 62.5294 62.9890 63.0735 63.5350 63.9342 64.2670 64.6643 64.9069 64.9709 65.6739 65.9499 66.3156 66.4281 67.1872 68.2070 68.7348 69.0332 69.1461 69.3660 69.7213 69.9928 70.3187 70.3516 70.5067 70.5218 70.7039 70.8779 71.4115 71.6004 71.7031 71.8078 71.9868 72.2862 72.5244 72.7296 72.8202 72.8467 72.8839 73.1684 73.3597 73.7226 73.7862 74.0862 74.3883 74.5466 74.8149 75.0482 75.0844 75.3319 75.5409 75.6626 76.1929 76.3974 76.5396 76.7850 77.1936 77.4307 77.7441 77.8595 78.1046 78.3672 78.4485 78.5650 78.9327 79.0448 79.1543 79.2253 79.3275 79.4244 79.5035 79.6517 79.8265 79.9895 80.1214 80.2334 80.4375 80.5151 80.7839 80.9018 80.9399 81.0414 81.2678 81.3512 81.4678 81.5596 81.8351 81.9480 82.0282 82.1881 82.4037 82.5257 82.7735 82.8034 82.9532 83.1805 83.2290 83.4039 83.4122 83.5833 83.9924 84.1502 84.3501 84.5753 84.6440 84.7395 84.9450 85.0647 85.1939 85.2474 85.4004 85.5994 85.7620 85.8573 85.9264 86.1283 86.1933 86.3703 86.5624 86.7660 86.7908 87.0300 87.2084 87.3978 87.4677 87.6125 87.6513 87.9835 88.0639 88.0856 88.2496 88.3645 88.5044 88.6537 88.7340 88.8817 89.0781 89.1569 89.2350 89.4476 89.4819 89.7722 89.8535 89.9498 90.1736 90.2544 90.4332 90.5890 90.7683 90.7773 91.0622 91.3004 91.7200 91.7498 91.9042 92.0528 92.2238 92.3998 92.4859 92.6171 92.8369 92.9486 93.0678 93.3278 93.4009 93.5428 93.8289 93.8821 93.9919 94.1490 94.1845 94.5410 94.6479 94.8132 95.0172 95.0944 95.3544 95.4400 95.5921 95.7884 96.1498 96.2136 96.2807 96.5741 96.7665 97.0116 97.1845 97.2934 97.3903 97.4139 97.6037 97.8298 98.1551 98.2416 98.4051 98.5418 98.6543 98.7134 98.8135 98.9957 99.2580 99.3638 99.5056 99.5339 99.7154 99.9153 100.0775 100.1898 100.3131 100.5578 100.8394 101.0565 101.1413 101.3976 101.4887 101.7017 101.8087 102.0310 102.1505 102.2449 102.2983 102.5184 102.6697 102.8546 103.0733 103.1719 103.2275 103.4575 103.6448 104.0154 104.3007 104.3994 104.4295 104.7348 104.8785 104.9626 105.3695 105.4167 105.5575 105.6239 106.0374 106.3020 106.6146 106.9014 106.9215 107.0447 107.2852 107.5400 107.6438 107.7639 108.1372 108.1582 108.2916 108.5081 108.7212 108.8278 108.9435 109.0926 109.3339 109.3635 109.4671 109.5722 109.6363 109.8213 110.0753 110.2561 110.4666 110.4813 110.6552 110.8342 110.9583 111.1440 111.2136 111.3800 111.4704 111.5623 111.7352 111.9466 112.0098 112.2104 112.2894 112.5434 112.6786 112.8059 112.8169 112.8685 113.1315 113.2799 113.5503 113.5813 113.6806 113.8392 113.9690 114.1096 114.1944 114.3417 114.6187 114.6969 114.7134 114.9804 115.1175 115.2221 115.3966 115.4220 115.7709 116.0362 116.0576 116.2117 116.2532 116.3979 116.6034 116.6921 116.7947 116.9038 117.2257 117.4399 117.5592 117.7278 117.8061 117.9699 118.1009 118.1920 118.6130 118.8251 118.9418 119.1231 119.2966 119.4503 119.6265 119.8216 119.9670 120.1097 120.2311 120.5667 120.7427 120.8651 120.9600 121.1915 121.4175 121.5468 121.6595 121.7859 121.8855 122.1256 122.1676 122.3844 122.5113 122.5950 122.7932 122.9336 123.2242 123.3838 123.7273 123.7589 124.0005 124.2088 124.6856 124.7267 125.1025 125.7123 126.0365 126.1394 126.4547 126.5602 126.7497 127.0357 127.2765 127.3605 127.7177 127.8520 128.1255 128.3634 128.4068 128.7048 128.8400 128.9199 129.1477 129.4361 129.6166 129.6833 130.0728 130.2326 130.3231 130.4884 130.9156 131.1575 131.3366 131.7458 131.9353 132.1731 132.3097 132.8151 132.9359 133.1618 133.5400 133.7317 133.9094 134.0174 134.1101 134.2389 134.3618 134.5129 134.7332 134.9418 135.2675 135.3962 135.4505 135.7826 135.9487 136.5051 136.6062 137.0880 137.4277 137.5938 138.1528 138.2889 138.3883 138.4962 138.7374 139.0229 139.4962 139.9405 140.1168 140.4345 140.7484 141.0235 141.1146 141.8444 142.0053 142.1474 142.3115 142.6370 142.7367 142.9000 143.1238 143.2293 143.3176 143.7908 144.0484 144.2288 144.6223 144.9612 145.1944 145.3372 145.7785 146.0160 146.3381 146.4696 146.7551 147.1632 147.2597 147.3022 147.4402 147.6292 147.9285 148.1389 148.3234 148.4680 148.7781 148.9726 149.0743 149.2280 149.5636 149.7313 149.9122 150.1759 150.3422 150.5728 150.5942 150.8074 150.9332 151.0985 151.4395 151.6655 151.9260 152.0094 152.2291 152.3773 152.7188 152.7891 153.0409 153.1162 153.5701 153.7358 153.8027 153.9850 154.0406 154.5334 154.6224 154.7893 154.9446 155.1451 155.3801 155.9878 156.0658 156.5813 156.6969 157.0035 157.1128 157.2100 157.5899 157.6381 157.9249 158.1244 158.2873 158.4725 158.6834 158.9541 159.1260 159.4479 159.7594 160.1116 160.4781 160.9996 161.4461 162.0287 162.2113 162.9477 163.9202 164.4571 165.5133 168.7703 172.6790 173.1368 173.3118 177.2754 178.8548 179.9268 183.2308 185.9959 186.9252 188.4074 193.1396 193.8013 196.6147 199.7135 205.2969 207.1699 626.5829 631.3571 633.4527 634.0911 636.8302 638.0327 638.6630 640.1361 641.8940 642.6266 642.9739 644.1323 646.3552 646.4070 647.7122 648.9112 652.1630 1199.7305 1209.9973 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 48 O O 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 H H -0.272108 -0.403539 0.063017 -0.176244 -0.080963 -0.159692 0.067969 -0.143525 -0.279623 -0.265902 -0.287181 -0.092790 -0.114650 0.028948 -0.267618 -0.163471 0.420182 0.032157 -0.255068 0.040823 0.064794 0.075553 0.069815 0.031111 0.067206 0.061130 0.024286 0.085562 0.071921 0.084126 0.082793 0.080901 0.076218 0.079290 0.082071 0.083215 0.078460 0.088725 0.107366 0.073370 0.081856 0.098645 0.127760 0.093714 0.083599 0.094230 0.081566 0.080081 0.099913 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 O O 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 H H 8.2721 8.4035 5.9370 6.1762 6.0810 6.1597 5.9320 6.1435 6.2796 6.2659 6.2872 6.0928 6.1147 5.9711 6.2676 6.1635 5.5798 5.9678 6.2551 0.9592 0.9352 0.9244 0.9302 0.9689 0.9328 0.9389 0.9757 0.9144 0.9281 0.9159 0.9172 0.9191 0.9238 0.9207 0.9179 0.9168 0.9215 0.9113 0.8926 0.9266 0.9181 0.9014 0.8722 0.9063 0.9164 0.9058 0.9184 0.9199 0.9001 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 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 1.0000 1.0000 -0.2721 -0.4035 0.0630 -0.1762 -0.0810 -0.1597 0.0680 -0.1435 -0.2796 -0.2659 -0.2872 -0.0928 -0.1147 0.0289 -0.2676 -0.1635 0.4202 0.0322 -0.2551 0.0408 0.0648 0.0756 0.0698 0.0311 0.0672 0.0611 0.0243 0.0856 0.0719 0.0841 0.0828 0.0809 0.0762 0.0793 0.0821 0.0832 0.0785 0.0887 0.1074 0.0734 0.0819 0.0986 0.1278 0.0937 0.0836 0.0942 0.0816 0.0801 0.0999 2.1290 2.0919 3.7639 3.9163 3.8275 3.8983 3.8430 3.9564 3.9527 3.9431 3.9441 3.8593 3.9250 3.6560 3.9124 3.8015 4.2200 3.8827 3.9121 1.0200 1.0124 1.0087 1.0164 1.0360 1.0134 1.0143 1.0165 1.0099 1.0148 1.0019 1.0064 1.0076 1.0051 1.0073 1.0082 1.0038 1.0001 1.0112 1.0037 1.0314 0.9974 0.9992 1.0403 1.0373 1.0132 0.9944 1.0054 1.0102 1.0131 2.1290 2.0919 3.7639 3.9163 3.8275 3.8983 3.8430 3.9564 3.9527 3.9431 3.9441 3.8593 3.9250 3.6560 3.9124 3.8015 4.2200 3.8827 3.9121 1.0200 1.0124 1.0087 1.0164 1.0360 1.0134 1.0143 1.0165 1.0099 1.0148 1.0019 1.0064 1.0076 1.0051 1.0073 1.0082 1.0038 1.0001 1.0112 1.0037 1.0314 0.9974 0.9992 1.0403 1.0373 1.0132 0.9944 1.0054 1.0102 1.0131 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1736 0.8956 1.9180 0.9155 0.9164 0.9342 1.0138 0.9317 1.0050 1.0133 0.9242 0.9961 1.0083 0.9480 1.0076 1.0037 0.9527 0.9417 1.0089 0.9533 1.0019 1.0089 0.9875 1.0026 1.0005 0.9847 0.9978 1.0008 0.9854 0.9936 1.0018 1.8324 0.9823 1.0568 0.9769 0.9141 1.6758 0.9880 0.9975 0.9843 1.0820 0.9941 0.9522 0.9938 0.9862 0.9880 0.9848 0.9904 0 16 0 17 1 16 2 3 2 7 2 8 2 19 3 4 3 20 3 21 4 5 4 22 4 23 5 6 5 24 5 25 6 9 6 10 6 26 7 11 7 27 7 28 8 29 8 30 8 31 9 32 9 33 9 34 10 35 10 36 10 37 11 12 11 38 12 13 12 39 13 14 13 15 14 40 14 41 14 42 15 16 15 43 17 18 17 44 17 45 18 46 18 47 18 48 -0.021851967 -816.433143613368 -14.56646 13.96737 -0.59909 16.72805 -16.55459 0.17345 -2.24224 2.60255 0.36031 0.72029 1.83084