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 O 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 H 1 1 1 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2924,.7204,.5284;.5214,2.5771,1.7343;-3.946,1.6478,-1.211;3.1176,1.1341,-.4599;3.2668,.3061,.7739;2.4674,1.6002,.8356;2.3004,.6548,-1.6348;4.3145,1.9545,-.8824;2.6473,-1.0295,.9754;1.0181,1.684,1.0793;3.009,-2.1391,.3257;-1.1186,.7272,.7577;4.062,-2.1729,-.7377;2.3705,-3.4605,.6275;-1.875,1.8391,.0405;-1.6807,-.5525,.1956;-2.758,-.3239,-.5725;-2.9999,1.1184,-.6607;-1.0922,-1.8617,.5638;-3.6807,-1.3189,-1.1999;-4.7873,-1.6752,-.2508;-6.0677,-1.3813,-.4397;4.2288,.4183,1.2694;2.9769,2.4224,1.3238;2.9739,.263,-2.399;1.5965,-.1358,-1.3921;1.7458,1.4791,-2.0873;4.0084,2.8201,-1.4729;4.883,2.3186,-.0259;4.9874,1.3538,-1.4979;1.8943,-1.1153,1.7531;-1.304,.7531,1.8361;4.8476,-2.8847,-.471;4.5334,-1.2066,-.9081;3.6447,-2.5178,-1.687;1.8903,-3.873,-.2637;1.618,-3.3869,1.4124;3.1171,-4.194,.9423;-1.2494,2.3292,-.7103;-2.2553,2.6115,.7079;-1.69,-2.6974,.2058;-.0859,-1.9658,.1517;-.9978,-1.9462,1.649;-3.1254,-2.2188,-1.4733;-4.0975,-.9089,-2.1219;-4.4841,-2.1956,.6533;-6.8231,-1.661,.2835;-6.4093,-.8593,-1.326; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1861.5550213556 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 1.690e-05 Time for diagonalization 0.270 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.286 sec Total time needed 0.564 sec 8 8 8 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2924,.7204,.5284;.5214,2.5771,1.7343;-3.946,1.6478,-1.211;3.1176,1.1341,-.4599;3.2668,.3061,.7739;2.4674,1.6002,.8356;2.3004,.6548,-1.6348;4.3145,1.9545,-.8824;2.6473,-1.0295,.9754;1.0181,1.684,1.0793;3.009,-2.1391,.3257;-1.1186,.7272,.7577;4.062,-2.1729,-.7377;2.3705,-3.4605,.6275;-1.875,1.8391,.0405;-1.6807,-.5525,.1956;-2.758,-.3239,-.5725;-2.9999,1.1184,-.6607;-1.0922,-1.8617,.5638;-3.6807,-1.3189,-1.1999;-4.7873,-1.6753,-.2508;-6.0677,-1.3813,-.4397;4.2288,.4183,1.2694;2.9769,2.4224,1.3238;2.9739,.263,-2.399;1.5965,-.1358,-1.3921;1.7458,1.4791,-2.0873;4.0084,2.8201,-1.4729;4.883,2.3186,-.0259;4.9874,1.3538,-1.4979;1.8943,-1.1153,1.7531;-1.3041,.7531,1.8361;4.8476,-2.8847,-.471;4.5334,-1.2066,-.9081;3.6447,-2.5178,-1.687;1.8903,-3.873,-.2637;1.618,-3.3869,1.4124;3.1171,-4.194,.9423;-1.2494,2.3292,-.7103;-2.2553,2.6115,.7079;-1.69,-2.6974,.2058;-.0859,-1.9658,.1517;-.9978,-1.9462,1.649;-3.1254,-2.2188,-1.4733;-4.0975,-.9089,-2.1219;-4.4841,-2.1956,.6533;-6.8231,-1.661,.2835;-6.4093,-.8593,-1.326; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2924,.7204,.5284;.5214,2.5771,1.7343;-3.946,1.6478,-1.211;3.1176,1.1341,-.4599;3.2668,.3061,.7739;2.4674,1.6002,.8356;2.3004,.6548,-1.6348;4.3145,1.9545,-.8824;2.6473,-1.0295,.9754;1.0181,1.684,1.0793;3.009,-2.1391,.3257;-1.1186,.7272,.7577;4.062,-2.1729,-.7377;2.3705,-3.4605,.6275;-1.875,1.8391,.0405;-1.6807,-.5525,.1956;-2.758,-.3239,-.5725;-2.9999,1.1184,-.6607;-1.0922,-1.8617,.5638;-3.6807,-1.3189,-1.1999;-4.7873,-1.6752,-.2508;-6.0677,-1.3813,-.4397;4.2288,.4183,1.2694;2.9769,2.4224,1.3238;2.9739,.263,-2.399;1.5965,-.1358,-1.3921;1.7458,1.4791,-2.0873;4.0084,2.8201,-1.4729;4.883,2.3186,-.0259;4.9874,1.3538,-1.4979;1.8943,-1.1153,1.7531;-1.304,.7531,1.8361;4.8476,-2.8847,-.471;4.5334,-1.2066,-.9081;3.6447,-2.5178,-1.687;1.8903,-3.873,-.2637;1.618,-3.3869,1.4124;3.1171,-4.194,.9423;-1.2494,2.3292,-.7103;-2.2553,2.6115,.7079;-1.69,-2.6974,.2058;-.0859,-1.9658,.1517;-.9978,-1.9462,1.649;-3.1254,-2.2188,-1.4733;-4.0975,-.9089,-2.1219;-4.4841,-2.1956,.6533;-6.8231,-1.661,.2835;-6.4093,-.8593,-1.326; 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 2915 GEPOL Volume 2216.8465 GEPOL Surface-area 1315.4799 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -965.41270998 1861.55502136 -2826.96773134 -5008.82337189 2181.85564055 -0.03944170 -1926.41966008 961.00695010 2.00458452 81.999916598259 81.999916598259 163.999833196518 -95.144695007832 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 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7975 -523.1664 -523.0698 -283.4381 -282.2153 -281.6350 -280.5980 -280.2656 -279.9593 -279.9533 -279.9518 -279.7645 -279.7616 -279.7280 -279.7212 -279.4754 -279.3077 -279.2507 -279.1464 -279.1304 -279.1269 -279.1056 -33.7814 -31.7634 -31.1182 -27.3729 -26.9590 -25.1346 -25.0355 -23.8487 -23.4323 -23.0618 -22.2598 -21.9151 -21.7593 -21.4721 -21.2622 -20.2185 -18.8648 -18.2438 -18.1501 -18.0561 -17.1864 -16.6919 -16.5591 -16.2619 -15.9249 -15.5111 -15.4930 -15.4564 -15.1197 -15.0451 -14.8283 -14.5212 -14.3688 -14.2954 -13.9935 -13.8957 -13.7395 -13.6830 -13.4079 -13.3025 -13.0401 -13.0097 -12.8553 -12.7288 -12.6096 -12.5115 -12.3959 -12.2560 -12.0026 -11.9139 -11.7072 -11.4484 -11.2734 -10.9468 -10.2807 -10.0591 -9.8911 -9.5144 -9.4049 -8.6666 0.6126 2.0735 2.3559 2.5667 3.0895 3.3846 3.6251 3.6590 4.0381 4.1758 4.3569 4.4289 4.6031 4.6868 4.7800 4.9255 5.0177 5.1457 5.3782 5.4225 5.5337 5.6986 5.8096 5.8312 5.9001 6.0282 6.0520 6.2353 6.2468 6.3799 6.5416 6.6054 6.6929 6.7657 6.9260 7.0018 7.0491 7.2419 7.2762 7.3288 7.5133 7.5691 7.7192 7.9386 8.0593 8.2078 8.3011 8.3755 8.5970 8.7649 8.8816 9.1109 9.1373 9.2586 9.4333 9.5807 9.6021 9.7054 9.9168 10.0415 10.1349 10.3041 10.5243 10.7320 10.8510 10.9198 11.0747 11.0957 11.1923 11.4705 11.5168 11.5671 11.8250 11.8901 11.9628 11.9972 12.4455 12.4900 12.5767 12.7103 12.7411 12.8622 12.9581 13.0734 13.1355 13.2382 13.3659 13.3991 13.5881 13.7075 13.7225 13.8067 13.9080 13.9771 14.1176 14.2203 14.2547 14.4227 14.4368 14.5823 14.6532 14.7559 14.8844 14.9371 15.0223 15.0362 15.1184 15.1885 15.3228 15.3585 15.4165 15.5085 15.5636 15.7747 15.8572 15.9059 16.0051 16.1089 16.2297 16.3217 16.4283 16.4569 16.6534 16.8131 16.8382 17.0429 17.0769 17.2335 17.2807 17.3743 17.6354 17.6750 17.9467 18.0174 18.1706 18.2180 18.3607 18.4806 18.5804 18.7057 18.7407 18.9270 19.1988 19.4804 19.7219 19.7749 19.8121 20.0659 20.1147 20.1954 20.2916 20.5554 20.7523 20.9614 21.2290 21.3321 21.5476 21.6018 21.9630 22.2997 22.5553 22.6368 22.7919 22.9663 23.1026 23.4449 23.6165 23.8881 24.1168 24.1818 24.4739 24.6149 24.8044 25.0119 25.2463 25.3684 25.5526 25.6840 25.8022 26.0568 26.1151 26.3987 26.6582 26.7455 26.9316 27.1045 27.2101 27.2350 27.4355 27.5562 27.6276 27.7111 27.8555 28.0131 28.1282 28.2933 28.4043 28.5260 28.6781 28.8186 28.9889 29.1490 29.1830 29.3819 29.4343 29.5110 29.6919 29.9501 30.0053 30.1452 30.2940 30.4420 30.6495 30.7766 30.8202 30.8971 30.9920 31.1193 31.2680 31.4544 31.5133 31.7166 31.7870 31.9662 32.0966 32.2340 32.2552 32.5231 32.6532 32.7930 33.0084 33.0448 33.1611 33.2233 33.3668 33.4332 33.7682 33.8953 33.9893 34.2173 34.3838 34.4888 34.6826 34.7741 35.0597 35.2269 35.3932 35.4443 35.5702 35.6018 35.9736 36.1698 36.2377 36.4045 36.5209 36.6395 36.8223 36.8802 37.2221 37.3123 37.5021 37.5949 37.7901 37.8095 38.0280 38.2098 38.4101 38.5087 38.6614 38.7181 38.8761 39.0385 39.2133 39.3225 39.4283 39.6158 39.7677 40.0469 40.1729 40.3988 40.4556 40.5472 40.6307 40.8429 41.1277 41.2436 41.3646 41.5048 41.5851 41.7893 42.0050 42.0464 42.2562 42.4195 42.5518 42.7660 42.8401 42.8785 42.9737 43.1279 43.1447 43.2118 43.3073 43.5648 43.6177 43.6433 43.7729 43.8649 43.9377 44.1562 44.3053 44.3486 44.4883 44.7102 44.7572 44.8508 44.9683 45.0149 45.0974 45.3029 45.6366 45.7355 45.7978 45.9475 46.0410 46.3542 46.5174 46.5479 46.7204 46.8035 47.0920 47.1816 47.3062 47.6280 47.8492 48.0481 48.1871 48.4480 48.5249 48.8485 49.0976 49.3118 49.3866 49.6839 49.9319 50.1092 50.5555 50.7756 50.8875 51.1290 51.3779 51.7141 51.8014 51.9837 52.2850 52.4966 52.8054 52.9142 53.1252 53.3514 53.6305 54.0295 54.1809 54.4173 54.8592 55.4105 55.6570 55.8146 56.1308 56.1513 56.4780 56.7601 56.8802 57.2349 57.5899 58.0257 58.2008 58.6248 58.8444 59.3196 59.4771 59.6090 60.0952 60.3039 60.4587 60.6736 61.0480 61.3302 61.5292 61.6867 61.7352 62.2446 62.2920 62.3528 62.8322 63.2659 63.4811 63.9004 63.9771 64.1833 64.6429 64.9313 65.1438 65.1570 65.4816 66.0798 66.3613 66.5130 66.8458 67.4014 67.7622 68.0803 68.4917 68.6562 69.3143 69.8348 69.8481 70.0103 70.3450 71.1025 71.1468 71.2512 71.4133 71.5029 71.6305 72.0032 72.2312 72.3834 72.7648 72.9516 73.1592 73.2871 73.4076 73.5401 73.6730 73.8188 74.0158 74.2324 74.4924 74.6296 74.9661 75.1881 75.3407 75.6402 75.6736 75.7443 75.9836 76.2884 76.5035 76.5559 76.7486 76.8253 77.0295 77.2436 77.3758 77.5453 77.8146 77.9109 78.0766 78.0891 78.4081 78.5416 78.7804 79.0093 79.2848 79.3020 79.4430 79.5023 79.7208 79.8400 80.0013 80.0863 80.2931 80.4464 80.5029 80.5971 80.7317 81.0061 81.0814 81.1493 81.5054 81.5742 81.7069 81.7921 81.9428 82.0082 82.1243 82.3436 82.5438 82.6877 82.9069 83.0895 83.2917 83.3459 83.4181 83.5625 83.8933 83.9660 84.1637 84.2317 84.3679 84.4678 84.5849 84.7818 84.9143 84.9508 85.0142 85.2098 85.4061 85.5422 85.6152 85.6537 85.8595 86.0720 86.0885 86.3454 86.3932 86.5534 86.6213 86.9380 87.1905 87.2264 87.3824 87.5034 87.6928 87.7230 88.0125 88.1097 88.2054 88.3548 88.5010 88.7358 88.8263 88.9617 89.2638 89.2920 89.5843 89.7099 89.8091 89.9562 90.1443 90.3674 90.4804 90.6320 90.9062 91.0203 91.1415 91.2915 91.4538 91.5994 91.6653 91.7323 92.0932 92.1629 92.3286 92.4429 92.5731 92.7701 92.7778 93.0144 93.3305 93.3935 93.4897 93.5795 93.7114 93.9956 94.0353 94.1719 94.3281 94.4944 94.6256 94.7209 94.7979 95.0063 95.1958 95.3558 95.4524 95.5655 95.7527 95.8760 95.9357 96.2501 96.4111 96.5528 96.6839 96.8523 96.9834 97.1199 97.1726 97.3723 97.5816 97.6123 97.7170 97.8166 98.0573 98.1116 98.2323 98.4046 98.5007 98.6094 98.8392 98.9354 99.0691 99.2637 99.4332 99.5138 99.6320 99.9601 100.0541 100.3279 100.5538 100.6732 100.8933 101.0046 101.2631 101.4693 101.5347 101.7023 101.8125 101.9625 102.1677 102.1863 102.4102 102.5360 102.7972 102.9054 103.0972 103.2545 103.3817 103.4749 103.7661 103.8892 104.1068 104.1292 104.2453 104.5100 104.6181 104.6821 104.8825 105.1380 105.2239 105.5737 105.7728 105.9883 106.0703 106.3744 106.4502 106.6533 106.8219 107.0254 107.1525 107.2971 107.3704 107.7460 108.0336 108.1852 108.2345 108.7066 108.7907 108.9881 109.1180 109.2021 109.3395 109.6400 109.7200 109.8356 110.0768 110.1445 110.3156 110.4695 110.5605 110.7256 110.8381 110.9952 111.1440 111.2212 111.4267 111.5675 111.8003 111.8590 112.1146 112.2258 112.4019 112.4624 112.6216 112.8171 112.9112 112.9874 113.1304 113.1579 113.2892 113.4687 113.8181 114.0422 114.2009 114.2706 114.4464 114.5866 114.9914 115.0275 115.1990 115.3444 115.4305 115.5323 115.7159 115.7861 115.9000 116.1426 116.2353 116.3555 116.5181 116.6106 116.7874 116.8322 117.1016 117.2398 117.3361 117.5793 117.6347 117.7549 117.8900 118.0600 118.2744 118.3444 118.4078 118.5725 118.7575 118.9852 119.1196 119.4100 119.6387 119.9485 119.9554 120.0554 120.2893 120.5572 120.8678 120.9037 121.0824 121.1348 121.3770 121.5158 121.6323 121.8861 122.0849 122.1883 122.6010 122.7835 122.9575 123.1126 123.4655 123.6216 123.9100 124.1142 124.2175 124.2889 124.6777 124.8239 125.1614 125.3951 125.6036 126.0114 126.2186 126.6174 126.6376 126.8675 127.0480 127.4182 127.7974 127.8232 128.3347 128.5327 128.7485 128.9444 129.1929 129.2265 129.3225 129.5347 129.6485 129.8923 130.2209 130.3859 130.4835 130.8348 131.0305 131.1553 131.3949 131.6869 131.8265 132.0910 132.4378 132.5569 133.0461 133.2169 133.3302 133.4744 133.7527 133.9931 134.1730 134.2294 134.5065 134.5550 134.8757 135.1725 135.3003 135.5974 136.1113 136.4721 136.8306 136.8457 137.2648 137.5383 137.6951 137.9709 138.1695 138.4179 138.6851 138.9243 139.2628 140.0757 140.3717 140.6017 140.8754 141.1837 141.5624 141.6743 141.8428 141.9512 141.9722 142.1284 142.3090 142.5699 142.9558 143.4077 143.6325 143.6917 144.0038 144.2182 144.2539 144.4200 144.8266 144.9502 145.2537 145.5484 145.6703 145.7584 145.9016 146.1074 146.3421 146.3595 146.7535 147.0770 147.1870 147.4065 147.4345 147.6373 147.8282 148.0851 148.6215 148.7475 148.8977 149.1905 149.4709 149.7380 149.8932 149.9625 150.0596 150.1909 150.2863 150.4869 150.7726 150.9237 151.1016 151.2721 151.3124 151.4352 151.7136 152.1236 152.2029 152.2558 152.4751 152.8633 153.0532 153.1542 153.8687 154.0721 154.1190 154.7273 154.9344 155.5459 155.7008 156.3085 156.4303 156.7212 156.9623 157.1085 157.2592 157.6807 158.1504 158.2964 158.3603 158.8101 159.0029 159.3212 159.6341 159.7253 159.8668 160.0469 160.6128 160.8812 161.0048 161.9691 162.1445 162.2915 163.2246 165.7054 167.4437 168.8489 171.0605 172.3047 173.0568 174.6985 175.7250 176.6645 177.2030 177.8450 179.0318 181.8730 182.4067 185.3247 187.8406 187.9904 188.4915 188.7371 193.5374 194.4332 195.3047 195.9964 196.2801 199.3761 206.4472 208.5822 613.6722 622.4633 626.9145 627.6776 632.7286 633.6497 637.4813 638.2419 640.6770 640.8311 643.0650 643.4321 645.2448 645.5638 646.2429 648.3765 649.6393 650.8973 652.0676 1198.7150 1199.1745 1213.9545 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 O 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 H -0.279210 -0.504864 -0.485417 0.098093 0.010549 -0.103324 -0.295326 -0.275869 -0.297633 0.423120 0.001297 0.213015 -0.265700 -0.257938 -0.133665 -0.008247 -0.066373 0.307525 -0.285085 -0.102590 -0.182197 -0.286179 0.115865 0.092432 0.096815 0.094549 0.115305 0.099760 0.089005 0.090967 0.120238 0.113464 0.107441 0.092193 0.101431 0.100554 0.090869 0.108900 0.111068 0.101120 0.108898 0.107511 0.122054 0.111931 0.091992 0.145074 0.131937 0.114645 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 O 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 H 8.2792 8.5049 8.4854 5.9019 5.9895 6.1033 6.2953 6.2759 6.2976 5.5769 5.9987 5.7870 6.2657 6.2579 6.1337 6.0082 6.0664 5.6925 6.2851 6.1026 6.1822 6.2862 0.8841 0.9076 0.9032 0.9055 0.8847 0.9002 0.9110 0.9090 0.8798 0.8865 0.8926 0.9078 0.8986 0.8994 0.9091 0.8911 0.8889 0.8989 0.8911 0.8925 0.8779 0.8881 0.9080 0.8549 0.8681 0.8854 8.0000 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 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 -0.2792 -0.5049 -0.4854 0.0981 0.0105 -0.1033 -0.2953 -0.2759 -0.2976 0.4231 0.0013 0.2130 -0.2657 -0.2579 -0.1337 -0.0082 -0.0664 0.3075 -0.2851 -0.1026 -0.1822 -0.2862 0.1159 0.0924 0.0968 0.0945 0.1153 0.0998 0.0890 0.0910 0.1202 0.1135 0.1074 0.0922 0.1014 0.1006 0.0909 0.1089 0.1111 0.1011 0.1089 0.1075 0.1221 0.1119 0.0920 0.1451 0.1319 0.1146 2.1216 1.9981 2.0077 3.6730 3.7747 3.8974 3.8960 3.9125 3.8750 4.0963 3.6402 3.7894 3.9375 3.9319 3.9118 3.7183 3.4602 4.0595 3.9619 3.8617 3.7861 3.9551 1.0044 1.0282 0.9994 1.0033 1.0014 1.0002 1.0058 1.0032 1.0096 1.0138 1.0008 1.0053 0.9962 0.9928 1.0030 0.9994 1.0179 1.0276 1.0083 0.9940 0.9947 1.0038 1.0229 0.9991 1.0023 1.0122 2.1216 1.9981 2.0077 3.6730 3.7747 3.8974 3.8960 3.9125 3.8750 4.0963 3.6402 3.7894 3.9375 3.9319 3.9118 3.7183 3.4602 4.0595 3.9619 3.8617 3.7861 3.9551 1.0044 1.0282 0.9994 1.0033 1.0014 1.0002 1.0058 1.0032 1.0096 1.0138 1.0008 1.0053 0.9962 0.9928 1.0030 0.9994 1.0179 1.0276 1.0083 0.9940 0.9947 1.0038 1.0229 0.9991 1.0023 1.0122 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1731 0.8445 1.8216 1.9531 0.9409 0.8708 0.9106 0.9381 0.9244 0.9340 1.0048 1.0376 1.0242 0.9931 1.0018 0.9903 0.9940 0.9852 0.9924 1.8447 0.9959 0.9508 0.9509 0.9363 0.9890 0.9484 0.9824 1.0070 0.9867 0.9837 1.0065 0.9799 1.0248 0.9680 0.9704 1.6460 0.9483 1.0118 0.9030 1.0033 0.9730 0.9799 0.9165 1.0123 1.0113 1.9057 0.9743 0.9976 1.0018 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.026300643 -965.439010625590 15.63456 -13.27239 2.36217 -16.12970 13.57548 -2.55422 -5.53908 5.54317 0.00409 3.47907 8.84310