Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O O N N 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 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3443,1.2976,.3202;-.6059,.5194,2.2;3.5378,2.6119,-.9402;2.0809,-1.2196,1.0399;2.625,.8974,.2933;3.8741,-.8089,-.3545;-2.3318,-1.0585,.0864;-3.1366,.0643,.6649;-1.7547,.35,.1069;-2.6692,-1.6053,-1.2792;-1.797,-2.1134,1.0241;-4.3095,.6438,-.0185;-.6493,.7079,1.0079;-5.4772,.9743,.5438;-6.5797,1.5726,-.278;-5.8114,.8027,1.9942;1.5705,1.5859,.9716;3.4863,1.4495,-.6193;2.7918,-.487,.3859;4.344,.3212,-1.1205;4.1734,-2.1673,-.7427;3.5212,-2.5474,-1.9942;3.002,-2.8444,-3.0359;-3.1802,.0562,1.7485;-1.7194,.8354,-.862;-3.4819,-2.3307,-1.2085;-2.9712,-.8335,-1.9854;-1.8051,-2.1191,-1.7042;-.8161,-2.468,.7006;-1.7107,-1.7707,2.0527;-2.4719,-2.9711,1.0255;-4.1969,.8241,-1.0837;-6.8792,2.5459,.1193;-6.2916,1.7085,-1.3202;-7.4728,.9428,-.2535;-5.0413,.2937,2.5697;-5.9902,1.7735,2.4637;-6.7375,.234,2.1067;1.7557,2.6553,.905;1.552,1.2952,2.0191;4.1893,.1888,-2.1955;5.4016,.5282,-.9476;3.8735,-2.8404,.0604;5.2547,-2.2715,-.8454;2.5368,-3.1102,-3.9586; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1931.4505658888 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 1.530e-05 Time for diagonalization 0.593 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.567 sec Total time needed 1.170 sec 8 8 8 8 7 7 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 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3443,1.2976,.3202;-.6059,.5194,2.2;3.5378,2.6119,-.9402;2.0809,-1.2196,1.0399;2.625,.8974,.2933;3.8741,-.8089,-.3545;-2.3318,-1.0585,.0864;-3.1366,.0643,.6649;-1.7547,.35,.1069;-2.6692,-1.6053,-1.2792;-1.797,-2.1134,1.0241;-4.3095,.6438,-.0185;-.6493,.7079,1.0079;-5.4772,.9743,.5438;-6.5797,1.5726,-.278;-5.8114,.8027,1.9942;1.5705,1.5859,.9716;3.4863,1.4495,-.6193;2.7918,-.487,.3859;4.344,.3212,-1.1205;4.1734,-2.1673,-.7427;3.5212,-2.5474,-1.9942;3.002,-2.8444,-3.0359;-3.1802,.0562,1.7485;-1.7194,.8354,-.862;-3.4819,-2.3307,-1.2085;-2.9712,-.8335,-1.9854;-1.8051,-2.1191,-1.7042;-.8161,-2.468,.7006;-1.7107,-1.7707,2.0527;-2.4719,-2.9711,1.0255;-4.1969,.8241,-1.0837;-6.8792,2.5459,.1193;-6.2916,1.7085,-1.3202;-7.4728,.9428,-.2535;-5.0413,.2937,2.5697;-5.9902,1.7735,2.4637;-6.7375,.234,2.1067;1.7557,2.6553,.905;1.552,1.2952,2.0191;4.1893,.1888,-2.1955;5.4016,.5282,-.9476;3.8735,-2.8404,.0604;5.2547,-2.2715,-.8454;2.5368,-3.1102,-3.9586; 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" 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3443,1.2976,.3202;-.6059,.5194,2.2;3.5378,2.6119,-.9402;2.0809,-1.2196,1.0399;2.625,.8974,.2933;3.8741,-.8089,-.3545;-2.3318,-1.0585,.0864;-3.1366,.0643,.6649;-1.7547,.35,.1069;-2.6692,-1.6053,-1.2792;-1.797,-2.1134,1.0241;-4.3095,.6438,-.0185;-.6493,.7079,1.0079;-5.4772,.9743,.5438;-6.5797,1.5726,-.278;-5.8114,.8027,1.9942;1.5705,1.5859,.9716;3.4863,1.4495,-.6193;2.7918,-.487,.3859;4.344,.3212,-1.1205;4.1734,-2.1673,-.7427;3.5212,-2.5474,-1.9942;3.002,-2.8444,-3.0359;-3.1802,.0562,1.7485;-1.7194,.8354,-.862;-3.4819,-2.3307,-1.2085;-2.9712,-.8335,-1.9854;-1.8051,-2.1191,-1.7042;-.8161,-2.468,.7006;-1.7107,-1.7707,2.0527;-2.4719,-2.9711,1.0255;-4.1969,.8241,-1.0837;-6.8792,2.5459,.1193;-6.2916,1.7085,-1.3202;-7.4728,.9428,-.2535;-5.0413,.2937,2.5697;-5.9902,1.7735,2.4637;-6.7375,.234,2.1067;1.7557,2.6553,.905;1.552,1.2952,2.0191;4.1893,.1888,-2.1955;5.4016,.5282,-.9476;3.8735,-2.8404,.0604;5.2547,-2.2715,-.8454;2.5368,-3.1102,-3.9586; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2728 GEPOL Volume 2194.3093 GEPOL Surface-area 1328.0570 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1071.54091607 1931.45056589 -3002.99148196 -5295.81963926 2292.82815730 -0.05133578 -2138.39565295 1066.85473687 2.00439252 85.000103945632 85.000103945632 170.000207891265 -102.623831436757 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.9211 -523.4270 -523.2266 -523.1841 -394.2385 -393.8701 -283.8363 -283.5696 -283.4281 -282.4097 -281.4519 -281.1079 -280.3464 -280.0619 -280.0112 -279.9326 -279.7555 -279.7458 -279.3050 -279.1691 -279.1467 -279.1418 -279.1244 -33.9137 -33.1461 -32.3267 -31.3731 -30.4207 -28.9639 -27.3903 -25.2324 -25.1369 -23.9556 -23.4819 -23.1056 -22.5768 -22.0146 -21.7864 -21.7185 -20.7293 -20.4375 -19.0723 -18.6503 -18.0665 -17.6930 -17.5362 -17.4163 -16.9713 -16.5326 -16.4001 -16.2625 -15.9183 -15.6747 -15.4673 -15.3847 -15.3210 -14.9397 -14.7034 -14.5647 -14.5346 -14.4211 -14.2095 -14.1891 -13.6942 -13.6102 -13.4005 -13.1611 -12.8759 -12.8478 -12.7493 -12.5191 -12.3460 -12.0545 -11.7124 -11.4010 -11.2312 -11.1098 -10.9409 -10.7528 -10.5651 -10.4005 -10.3195 -10.0366 -9.8042 -8.4488 1.5592 1.9532 2.6081 2.8383 2.9206 3.0920 3.3719 3.5520 3.9110 4.0053 4.1771 4.4440 4.5431 4.6653 4.7754 4.8812 4.9091 4.9834 5.1574 5.3255 5.3599 5.3957 5.5901 5.6694 5.7294 5.9141 5.9660 6.0609 6.1890 6.2513 6.4000 6.5705 6.6616 6.7255 6.7975 6.9175 7.0557 7.0856 7.3158 7.4342 7.5401 7.6257 7.8157 7.8466 8.0246 8.1327 8.2198 8.2663 8.4033 8.5397 8.7134 8.8681 8.9739 9.1181 9.2112 9.3275 9.5529 9.7720 9.9247 9.9955 10.2197 10.2398 10.4134 10.5825 10.8112 10.8709 10.9684 11.0741 11.1473 11.2433 11.3611 11.5541 11.6438 11.7735 11.8892 12.0267 12.0863 12.3022 12.4315 12.4637 12.6537 12.8185 12.8306 13.0426 13.1775 13.2307 13.3418 13.4724 13.4989 13.5751 13.7359 13.8065 13.8263 13.9016 14.0387 14.0861 14.2975 14.4247 14.5523 14.6942 14.8086 14.8987 15.0260 15.0358 15.1314 15.2460 15.2617 15.3214 15.4060 15.4883 15.6342 15.6991 15.7278 15.9592 16.0105 16.0321 16.2437 16.3604 16.4045 16.6062 16.6534 16.7834 16.8133 16.9742 17.0558 17.2067 17.3713 17.4145 17.6329 17.6372 17.7758 17.9563 18.1786 18.2150 18.3200 18.4325 18.5687 18.8786 18.9811 19.1712 19.2108 19.4467 19.6495 19.7212 19.9215 20.0613 20.1780 20.2519 20.3717 20.7054 20.7629 21.0487 21.1302 21.3092 21.6479 21.7194 21.8919 22.0948 22.2568 22.4134 22.7425 22.9560 23.1512 23.4089 23.6404 23.8007 23.9712 24.0167 24.1396 24.3252 24.6062 24.6392 24.9163 24.9903 25.1277 25.4596 25.4803 25.8525 25.9439 26.2262 26.2672 26.4489 26.7560 26.8444 27.1489 27.2169 27.2821 27.5728 27.7330 27.8838 27.9978 28.0797 28.2466 28.2958 28.4824 28.5080 28.5520 28.8221 28.9494 29.1680 29.3187 29.4370 29.4859 29.7081 29.7398 29.9699 30.0140 30.0933 30.2872 30.5134 30.6250 30.7238 30.8804 30.9909 31.1647 31.2751 31.4729 31.6075 31.7861 31.8596 31.9577 32.2390 32.4132 32.6037 32.6856 32.7418 32.8690 33.0275 33.0816 33.2839 33.3767 33.6136 33.7415 33.8750 34.1932 34.2272 34.4981 34.6534 34.8998 35.0235 35.1168 35.3361 35.4616 35.6514 35.8146 35.9446 36.0437 36.1339 36.2879 36.5503 36.7002 36.8174 36.9807 37.2076 37.4296 37.5646 37.6737 37.8735 37.9580 38.2085 38.5713 38.8435 38.9225 39.0348 39.1341 39.3587 39.4190 39.5790 39.7669 40.0377 40.2408 40.3651 40.4714 40.6597 41.0330 41.1740 41.2642 41.4064 41.5998 41.7552 41.8004 42.0113 42.1705 42.2509 42.3074 42.4587 42.5181 42.5980 42.8187 42.9564 43.1207 43.1517 43.2352 43.3247 43.5031 43.6843 43.9241 43.9965 44.1389 44.3358 44.4155 44.5389 44.7944 44.8432 45.0441 45.2186 45.2931 45.3920 45.5617 45.6816 45.7841 46.0128 46.0788 46.1977 46.2473 46.5257 46.6409 46.8509 46.9327 47.0674 47.1454 47.3776 47.5745 47.7028 47.8294 48.2422 48.4895 48.6235 48.8930 48.9427 49.2177 49.3869 49.4890 49.9123 50.1822 50.3106 50.6837 50.9170 51.0138 51.3528 51.6057 51.9789 52.2588 52.4709 52.6576 52.8366 52.9658 53.2450 53.5595 53.9169 54.0752 54.4336 55.0065 55.0344 55.4670 56.2588 56.3423 56.4618 56.7413 57.0000 57.2940 57.4426 57.8516 58.2298 58.5149 58.7169 59.1933 59.2869 59.5188 59.8438 59.9610 60.1756 60.4413 60.6535 60.9610 61.3140 61.6607 61.7009 61.9547 62.3976 62.4772 62.5565 62.8474 63.2373 63.4701 63.8245 64.0618 64.1278 64.4752 64.7032 65.3126 65.6171 65.8916 66.0060 66.1445 66.9954 67.0840 67.3768 67.5553 68.0378 68.2704 68.8698 69.2331 69.8055 69.8421 70.1001 70.3346 70.5883 70.6901 70.8978 71.0753 71.3355 71.4260 71.7540 71.8949 72.4348 72.5061 72.6671 72.8149 72.8380 73.1124 73.3732 73.4437 73.7133 73.9315 74.1651 74.3475 74.5956 74.7428 74.9105 75.0236 75.3108 75.5460 75.6319 75.7764 76.0539 76.6661 76.7881 76.8471 77.0643 77.1732 77.2545 77.5053 77.5821 77.8933 78.0150 78.3060 78.5167 78.6817 78.8315 79.0068 79.0912 79.1888 79.3203 79.5962 79.7114 79.8191 79.9346 80.1505 80.2479 80.4602 80.5227 80.6078 80.8526 80.9251 81.2042 81.2794 81.3573 81.6071 81.7789 81.9011 82.0775 82.2106 82.2413 82.2951 82.3862 82.5128 82.7568 82.8341 83.0433 83.1572 83.2499 83.4150 83.5212 83.5842 83.8347 83.8685 84.1101 84.2497 84.3333 84.4610 84.5818 84.6126 84.8776 85.0006 85.0516 85.1424 85.2610 85.5238 85.7519 85.8642 85.9316 86.0003 86.0459 86.3056 86.3879 86.5409 86.5533 86.8012 86.8097 87.1644 87.2559 87.3843 87.4879 87.6046 87.8419 88.1737 88.2845 88.6423 88.6777 88.8518 89.0477 89.1544 89.1775 89.3448 89.5690 89.7408 89.7663 89.9673 90.0535 90.3616 90.6954 90.8819 90.9283 91.2786 91.4182 91.4895 91.7066 91.8007 92.0725 92.2469 92.4008 92.5741 92.7318 92.7710 93.0041 93.1271 93.2055 93.2861 93.3722 93.5194 93.6518 93.7742 93.8295 94.0433 94.1946 94.3544 94.5560 94.7052 94.8342 95.0634 95.3685 95.4636 95.5432 95.8805 95.9842 96.1839 96.3924 96.4611 96.6700 96.9756 97.0323 97.1796 97.2850 97.4247 97.6813 97.7661 97.9015 98.1417 98.3798 98.4402 98.4989 98.6933 98.9044 99.0455 99.2987 99.3651 99.4955 99.7503 100.0370 100.2623 100.3986 100.5489 100.7985 101.0340 101.2259 101.3417 101.3979 101.4750 101.8559 102.0899 102.1813 102.2120 102.2990 102.5152 102.6372 102.8678 103.0118 103.1887 103.3687 103.4817 103.7271 104.2153 104.4323 104.5964 104.7203 104.8069 105.0381 105.1740 105.5235 105.5799 105.8063 105.9235 106.2359 106.2835 106.4026 106.8353 107.3119 107.5136 107.7960 107.9076 108.0881 108.2722 108.4558 108.7954 108.8074 109.0569 109.1072 109.2882 109.5089 109.6647 109.8231 109.9295 110.1157 110.3755 110.6475 110.6995 110.8304 110.8622 111.0363 111.1434 111.3968 111.6948 111.8186 112.0501 112.1164 112.1916 112.4443 112.6458 112.8199 112.9486 113.0384 113.0623 113.4240 113.5063 113.8308 113.9615 114.2378 114.5904 114.6402 114.7977 114.9158 115.0233 115.2033 115.4913 115.6927 115.7749 115.9305 116.1323 116.3537 116.3787 116.6199 116.7425 116.8233 116.8838 117.1107 117.3334 117.4932 117.5198 117.7319 117.8903 118.0364 118.0946 118.5051 118.7538 118.8537 119.2551 119.3571 119.6212 119.6468 119.8005 119.9510 120.4074 120.6655 120.7440 120.9157 121.1756 121.4255 121.7595 121.8584 122.2443 122.4683 122.7678 123.0942 123.2366 123.4069 123.8726 123.9459 124.4758 124.6650 124.8689 125.2090 125.4079 125.7912 126.3023 126.3475 126.6009 126.7896 127.3429 127.7127 127.8974 127.9818 128.2147 128.8004 128.9434 129.0237 129.2576 129.4751 129.7406 129.9224 130.1064 130.2022 130.4364 130.6226 130.7027 130.9550 131.1514 131.4202 131.6433 132.0776 132.2309 132.4666 132.5360 133.2725 133.4507 133.9375 134.0786 134.3328 134.5229 134.7825 134.8562 134.9575 135.3310 135.5638 135.6054 136.3099 137.2482 137.9322 138.1711 138.4615 138.7436 138.8076 139.0141 139.5460 140.0410 140.1585 140.2842 140.3451 140.6140 141.0451 141.3599 141.4734 141.5435 141.6728 141.8915 141.9290 142.3119 142.5486 143.0013 143.1963 143.2393 143.3061 143.4501 143.8283 143.9884 144.3134 144.5073 144.6203 144.7138 144.8594 145.0468 145.3081 145.5347 145.7118 145.8648 145.9712 146.2290 146.3340 146.5298 146.5632 146.7538 146.8261 147.2323 147.2639 147.3124 147.8969 148.1183 148.4420 148.7258 148.8476 149.1355 149.1724 149.3834 149.7116 149.9395 149.9988 150.0694 150.1732 150.5768 150.8166 150.9033 151.0486 151.2997 151.3704 151.4917 151.8062 151.9022 152.1867 152.4991 152.9363 153.0554 153.4414 153.4810 153.7994 153.8179 154.0494 154.6781 154.8246 155.1478 155.2570 155.4580 156.8018 156.8067 157.1545 157.4496 157.6841 157.9057 157.9906 158.2401 158.4698 158.9003 158.9559 159.5660 159.7664 160.0094 160.4333 160.4824 160.7321 161.2588 162.0082 162.3241 162.6641 163.9870 164.2538 164.5329 165.5638 166.4042 167.8361 168.4001 168.7282 169.1821 171.3758 171.8554 172.0845 172.3250 173.7279 175.8976 176.0947 176.1774 177.2560 177.8478 179.0263 179.3338 180.7656 182.8638 183.1701 184.2137 186.4875 187.5319 188.0332 188.4999 188.7676 192.3990 192.6294 194.4641 195.4731 195.6920 196.0325 196.5453 197.9984 200.4337 204.1750 206.6050 621.4079 626.8122 630.4767 635.0922 635.3160 638.5161 640.2308 641.8962 643.1905 643.4146 644.9653 645.3587 647.6235 648.9570 649.8787 650.1382 651.7712 902.9508 904.2641 1198.1572 1199.2080 1200.5005 1210.1826 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 O O O O N N 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 -0.283994 -0.479361 -0.475641 -0.514630 -0.110219 -0.162972 0.108166 0.039517 -0.091932 -0.271450 -0.276277 -0.286551 0.406264 -0.048082 -0.217397 -0.254242 0.070022 0.322470 0.411061 0.001079 -0.040433 -0.435689 0.058123 0.094068 0.092640 0.097906 0.089377 0.098101 0.093059 0.092799 0.099291 0.121676 0.092847 0.088917 0.094194 0.090387 0.098695 0.095236 0.129109 0.145597 0.126787 0.125826 0.135056 0.141888 0.288709 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 O O O O N N 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 8.2840 8.4794 8.4756 8.5146 7.1102 7.1630 5.8918 5.9605 6.0919 6.2715 6.2763 6.2866 5.5937 6.0481 6.2174 6.2542 5.9300 5.6775 5.5889 5.9989 6.0404 6.4357 5.9419 0.9059 0.9074 0.9021 0.9106 0.9019 0.9069 0.9072 0.9007 0.8783 0.9072 0.9111 0.9058 0.9096 0.9013 0.9048 0.8709 0.8544 0.8732 0.8742 0.8649 0.8581 0.7113 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.2840 -0.4794 -0.4756 -0.5146 -0.1102 -0.1630 0.1082 0.0395 -0.0919 -0.2715 -0.2763 -0.2866 0.4063 -0.0481 -0.2174 -0.2542 0.0700 0.3225 0.4111 0.0011 -0.0404 -0.4357 0.0581 0.0941 0.0926 0.0979 0.0894 0.0981 0.0931 0.0928 0.0993 0.1217 0.0928 0.0889 0.0942 0.0904 0.0987 0.0952 0.1291 0.1456 0.1268 0.1258 0.1351 0.1419 0.2887 2.1082 2.0252 2.0381 1.9962 3.1238 3.1997 3.6832 3.7809 3.8226 3.9124 3.8979 3.8770 4.1560 3.7590 3.9195 3.9414 3.8690 4.1684 4.2803 3.9050 3.9017 3.7495 3.5814 1.0295 1.0354 1.0017 1.0060 1.0015 1.0083 1.0164 1.0015 1.0102 0.9959 1.0087 0.9963 1.0097 0.9961 0.9974 1.0146 1.0158 1.0062 1.0078 1.0027 0.9865 0.9448 2.1082 2.0252 2.0381 1.9962 3.1238 3.1997 3.6832 3.7809 3.8226 3.9124 3.8979 3.8770 4.1560 3.7590 3.9195 3.9414 3.8690 4.1684 4.2803 3.9050 3.9017 3.7495 3.5814 1.0295 1.0354 1.0017 1.0060 1.0015 1.0083 1.0164 1.0015 1.0102 0.9959 1.0087 0.9963 1.0097 0.9961 0.9974 1.0146 1.0158 1.0062 1.0078 1.0027 0.9865 0.9448 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1501 0.8898 1.8875 1.9356 1.8556 0.9364 1.1355 1.0674 1.2807 0.9380 0.9002 0.8901 0.8553 0.9508 0.9377 0.9228 0.9955 1.0055 1.0304 1.0159 0.9951 0.9895 0.9890 0.9967 0.9886 0.9888 1.8521 0.9731 0.9624 0.9685 0.9797 1.0004 0.9818 1.0037 0.9820 0.9839 0.9770 0.9823 0.9941 0.9700 0.9606 1.0825 -0.1166 0.9961 0.9878 2.6996 0.9453 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 22 20 42 20 43 21 22 22 44 -0.020636997 -1071.561553068833 -33.88773 34.81469 0.92696 -5.93591 5.16587 -0.77003 -1.35137 -0.27964 -1.63101 2.02791 5.15453