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:.3165,1.055,.4598;-.8157,1.7662,-1.3419;1.1322,-1.0649,-1.7278;3.9026,.6424,1.4588;2.331,.0828,-.1475;3.8556,-1.41,.4109;-3.1778,1.7851,.7565;-3.2997,.6315,-.1893;-1.9917,.8552,.5295;-3.8317,1.6805,2.112;-3.187,3.1864,.1993;-4.1116,-.5743,.114;-.8078,1.2785,-.2394;-5.3863,-.734,-.2515;-6.1353,-1.9957,.0491;-6.1671,.3113,-.9871;1.5722,1.2941,-.1564;2.0424,-.9955,-.9404;3.4396,-.1535,.6749;3.078,-2.041,-.624;5.0775,-1.9814,.9182;6.1019,-2.0953,-.1187;6.9228,-2.2092,-.9881;-3.2796,.922,-1.2363;-1.7744,.1921,1.3602;-3.3621,2.3649,2.8213;-4.8888,1.9485,2.0465;-3.7727,.6765,2.5321;-2.6081,3.8669,.8277;-2.797,3.2504,-.8144;-4.2128,3.5607,.1753;-3.6216,-1.3785,.6556;-6.5026,-2.4616,-.8694;-5.5184,-2.7269,.5715;-7.0157,-1.7941,.6652;-5.6178,1.2409,-1.1282;-6.4705,-.0506,-1.9734;-7.0898,.55,-.4516;1.4549,1.6487,-1.1784;2.105,2.0458,.4219;2.6069,-2.9665,-.2838;3.6715,-2.2641,-1.5158;4.8726,-2.9711,1.3335;5.4406,-1.3653,1.7411;7.6522,-2.3125,-1.7606; 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 1891.7324031278 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 1.565e-05 Time for diagonalization 0.368 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.591 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:.3165,1.055,.4598;-.8157,1.7662,-1.3419;1.1322,-1.0649,-1.7278;3.9026,.6424,1.4588;2.331,.0828,-.1475;3.8556,-1.41,.4109;-3.1778,1.7851,.7565;-3.2997,.6315,-.1893;-1.9917,.8552,.5295;-3.8317,1.6805,2.112;-3.187,3.1864,.1993;-4.1116,-.5743,.114;-.8078,1.2785,-.2394;-5.3863,-.734,-.2515;-6.1353,-1.9957,.0491;-6.1671,.3113,-.9871;1.5722,1.2941,-.1564;2.0424,-.9955,-.9404;3.4396,-.1535,.6749;3.078,-2.041,-.624;5.0775,-1.9814,.9182;6.1019,-2.0953,-.1187;6.9228,-2.2092,-.9881;-3.2796,.922,-1.2363;-1.7744,.1921,1.3602;-3.3621,2.3649,2.8213;-4.8888,1.9485,2.0465;-3.7727,.6765,2.5321;-2.6081,3.8669,.8277;-2.797,3.2504,-.8144;-4.2128,3.5607,.1753;-3.6216,-1.3785,.6556;-6.5026,-2.4616,-.8694;-5.5184,-2.7269,.5715;-7.0157,-1.7941,.6652;-5.6178,1.2409,-1.1282;-6.4705,-.0506,-1.9734;-7.0898,.55,-.4516;1.4549,1.6487,-1.1784;2.105,2.0458,.4219;2.6069,-2.9665,-.2838;3.6715,-2.2641,-1.5158;4.8726,-2.9711,1.3335;5.4406,-1.3653,1.7411;7.6522,-2.3125,-1.7606; 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 "1-OCTANOL" 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:.3165,1.055,.4598;-.8157,1.7662,-1.3419;1.1322,-1.0649,-1.7278;3.9026,.6424,1.4588;2.331,.0828,-.1475;3.8556,-1.41,.4109;-3.1778,1.7851,.7565;-3.2997,.6315,-.1893;-1.9917,.8552,.5295;-3.8317,1.6805,2.112;-3.187,3.1864,.1993;-4.1116,-.5743,.114;-.8078,1.2785,-.2394;-5.3863,-.734,-.2515;-6.1353,-1.9957,.0491;-6.1671,.3113,-.9871;1.5722,1.2941,-.1564;2.0424,-.9955,-.9404;3.4396,-.1535,.6749;3.078,-2.041,-.624;5.0775,-1.9814,.9182;6.1019,-2.0953,-.1187;6.9228,-2.2092,-.9881;-3.2796,.922,-1.2363;-1.7744,.1921,1.3602;-3.3621,2.3649,2.8213;-4.8888,1.9485,2.0465;-3.7727,.6765,2.5321;-2.6081,3.8669,.8277;-2.797,3.2504,-.8144;-4.2128,3.5607,.1753;-3.6216,-1.3785,.6556;-6.5026,-2.4616,-.8694;-5.5184,-2.7269,.5715;-7.0157,-1.7941,.6652;-5.6178,1.2409,-1.1282;-6.4705,-.0506,-1.9734;-7.0898,.55,-.4516;1.4549,1.6487,-1.1784;2.105,2.0458,.4219;2.6069,-2.9665,-.2838;3.6715,-2.2641,-1.5158;4.8726,-2.9711,1.3335;5.4406,-1.3653,1.7411;7.6522,-2.3125,-1.7606; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2707 GEPOL Volume 2224.6849 GEPOL Surface-area 1328.7854 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1071.54645294 1891.73240313 -2963.27885607 -5216.01522745 2252.73637138 -0.04079292 -2138.40731324 1066.86086030 2.00439194 85.000025769280 85.000025769280 170.000051538559 -102.622271700166 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 -524.8632 -523.3555 -523.1090 -523.0587 -394.1642 -393.8518 -283.8009 -283.4548 -283.3235 -282.3695 -281.5084 -281.1329 -280.3011 -280.0910 -279.9737 -279.8532 -279.7856 -279.7293 -279.2555 -279.1795 -279.1653 -279.1586 -279.1434 -33.8535 -33.0898 -32.2600 -31.2860 -30.3750 -28.9262 -27.3521 -25.2500 -25.1337 -23.9335 -23.4911 -23.0939 -22.5583 -21.9859 -21.8143 -21.7088 -20.7161 -20.3028 -19.0441 -18.5986 -18.0881 -17.7492 -17.3922 -17.3077 -17.0966 -16.5558 -16.2963 -16.1602 -15.7656 -15.6309 -15.4686 -15.3765 -15.2472 -14.8587 -14.7959 -14.6902 -14.5052 -14.3177 -14.2752 -14.0016 -13.8428 -13.7114 -13.4035 -13.1383 -12.8809 -12.8407 -12.7301 -12.4806 -12.3462 -12.0259 -11.6707 -11.4553 -11.1182 -10.8702 -10.7079 -10.5714 -10.4261 -10.3538 -10.2774 -10.1295 -9.7508 -8.5821 1.6209 2.1484 2.5227 2.6509 2.9582 3.1923 3.3729 3.5881 3.8601 3.9668 4.2377 4.3925 4.5579 4.6438 4.7035 4.7668 4.8360 5.0635 5.2024 5.2571 5.3147 5.4244 5.4710 5.5619 5.7614 5.8524 5.9701 6.1606 6.2771 6.3008 6.4515 6.5199 6.6018 6.6993 6.7372 6.8176 6.9686 7.0297 7.1645 7.2731 7.3944 7.5537 7.6346 7.8065 7.9335 8.0526 8.1581 8.1958 8.3015 8.6537 8.7625 8.8118 9.0590 9.1384 9.3696 9.4372 9.5967 9.6794 9.8609 10.1769 10.1934 10.3728 10.5639 10.6358 10.7172 10.8539 10.9567 10.9995 11.1737 11.3307 11.3803 11.5859 11.7499 11.8158 11.9801 12.0935 12.2262 12.3594 12.4883 12.5671 12.6636 12.7882 12.8819 12.9695 13.0362 13.2327 13.3642 13.3921 13.4974 13.5408 13.6021 13.7274 13.8383 13.8825 14.0182 14.0581 14.2403 14.3379 14.4400 14.5401 14.8526 14.8677 14.9581 14.9741 15.1088 15.2154 15.3407 15.4175 15.4408 15.5561 15.6523 15.7559 15.8194 15.8664 15.9887 16.0435 16.1613 16.2485 16.3463 16.4424 16.5832 16.7185 16.9226 17.0617 17.1447 17.2544 17.3687 17.4050 17.5739 17.7287 17.7475 18.0319 18.0463 18.1605 18.3383 18.5047 18.5478 18.7461 18.7642 19.1758 19.2282 19.5130 19.6440 19.7195 19.8573 19.8926 20.1099 20.2462 20.3609 20.4827 20.6563 20.7921 21.1315 21.3103 21.4499 21.7156 21.9410 22.2081 22.3714 22.4325 22.4914 22.8928 23.1835 23.4852 23.6942 23.8207 23.8780 24.1474 24.2238 24.3045 24.6269 24.7192 24.8060 25.0205 25.1004 25.3198 25.7317 25.9547 26.0746 26.2842 26.3471 26.6087 26.7455 26.8930 27.1600 27.2221 27.2924 27.5086 27.5903 27.6755 27.8592 28.0244 28.1461 28.2316 28.3951 28.6144 28.6256 28.6991 28.8163 29.1334 29.2144 29.3445 29.4159 29.6757 29.8217 29.8786 30.0202 30.1319 30.4239 30.5280 30.6914 30.9458 31.1665 31.2414 31.3418 31.4440 31.6200 31.6220 31.9559 31.9754 32.1038 32.1938 32.3355 32.5112 32.6825 32.9009 32.9531 33.1329 33.2187 33.4394 33.5378 33.7685 33.8384 34.0560 34.1111 34.2254 34.5656 34.7329 34.8855 35.0224 35.4163 35.4352 35.5807 35.7923 35.8716 35.9507 36.1864 36.3491 36.5017 36.6116 36.9105 37.0450 37.2149 37.2529 37.5040 37.6815 37.9006 38.0056 38.1243 38.2276 38.5209 38.6394 38.8568 38.9507 39.1758 39.3491 39.4954 39.6691 39.9310 40.1446 40.2499 40.3467 40.4605 40.6780 41.0824 41.3875 41.5280 41.5921 41.6170 41.7436 41.8087 41.8950 42.1463 42.1796 42.3107 42.4224 42.4878 42.6133 42.7760 42.9051 42.9461 43.1538 43.2995 43.4439 43.4836 43.6105 43.7372 43.8913 43.9398 44.1037 44.2118 44.2939 44.5363 44.7424 44.8421 44.9599 45.1410 45.3098 45.4164 45.6072 45.7127 45.7381 45.9276 46.1821 46.3547 46.4119 46.5391 46.8456 46.8856 47.2314 47.2949 47.3968 47.5665 47.6912 47.9846 48.0686 48.5460 48.7082 49.0226 49.2034 49.2276 49.2951 49.6826 49.9100 50.0886 50.2529 50.4286 50.6141 50.9923 51.4250 51.6482 52.0660 52.3230 52.5083 53.0038 53.1228 53.4268 53.5228 53.6647 53.7379 54.6186 54.6963 55.0081 55.2531 55.5157 56.3097 56.7822 56.9520 57.1531 57.2124 57.4511 57.6790 57.8499 58.0168 58.4081 58.5866 58.8536 59.2921 59.4132 59.6913 59.9550 60.2089 60.4777 60.6989 60.7558 60.8792 61.1171 61.6471 61.8208 62.2876 62.8454 62.9468 63.0015 63.3908 63.4881 63.5862 63.8178 64.1921 64.2448 64.7282 65.3269 65.6971 65.8735 66.0182 66.2454 66.8663 67.1560 67.7109 67.9840 68.2345 68.4519 68.8384 69.1459 69.5568 69.7378 69.9399 70.2404 70.3869 70.8028 71.1484 71.3811 71.5062 71.6085 71.8355 71.9087 72.2487 72.4769 72.6539 72.8173 72.8890 73.1237 73.2205 73.3507 73.4671 73.7974 74.0497 74.3208 74.5446 74.6390 74.7171 75.0549 75.2077 75.4439 75.8757 75.9741 76.2574 76.3016 76.7303 76.9766 77.0141 77.3032 77.3297 77.6610 77.7752 78.0179 78.0450 78.1660 78.3745 78.5925 78.7192 78.8135 78.9244 79.1711 79.3163 79.4626 79.6712 79.8313 80.0874 80.1567 80.2864 80.5192 80.7433 80.9381 81.0391 81.1395 81.3106 81.4340 81.5608 81.7499 81.7933 81.8937 82.1179 82.1744 82.2397 82.3504 82.3977 82.4338 82.6391 82.8010 82.9425 83.0528 83.1069 83.5173 83.5895 83.7769 83.8773 83.9454 84.0557 84.2523 84.3016 84.5535 84.6029 84.8718 84.9184 84.9620 85.0675 85.1169 85.6111 85.6828 85.7907 85.8931 85.9879 86.1819 86.1978 86.5168 86.5881 86.8112 86.9039 86.9855 87.0782 87.1932 87.3397 87.4515 87.5671 87.7759 87.9532 88.1334 88.4637 88.5973 88.7044 88.8776 88.9668 89.0998 89.2272 89.5361 89.7509 89.9732 90.1419 90.1779 90.4827 90.6259 90.6730 90.9650 91.0834 91.1879 91.4542 91.5991 91.8529 91.8921 92.0605 92.2206 92.4943 92.6525 92.8323 92.9955 93.0865 93.1238 93.4406 93.5063 93.5419 93.6493 93.7182 93.8961 94.0734 94.2399 94.3251 94.5086 94.7213 94.8227 94.9805 95.0337 95.1478 95.3216 95.4438 95.5805 95.9018 95.9814 96.3298 96.3342 96.7131 96.8003 96.9335 97.1276 97.2602 97.4149 97.6520 97.7616 98.0725 98.1067 98.2738 98.3213 98.6143 98.7823 98.8988 98.9454 99.1100 99.3109 99.4832 99.7209 100.0629 100.3233 100.5343 100.5821 100.7375 100.8620 101.0608 101.2885 101.3845 101.5980 101.7231 101.8128 101.8595 102.0357 102.3432 102.4109 102.7583 103.1497 103.3194 103.6274 103.7539 103.8088 103.9108 104.1483 104.3733 104.5187 104.6814 104.9272 105.0173 105.2416 105.3061 105.4875 105.7232 105.8871 106.1419 106.3116 106.5135 106.7232 107.1307 107.6242 107.7672 108.1400 108.1759 108.4197 108.5523 108.6526 108.7485 109.0304 109.2260 109.3942 109.4549 109.6077 109.6945 109.9809 110.0251 110.2960 110.4146 110.6835 110.7553 110.9050 111.0630 111.2819 111.4324 111.6147 111.9001 112.0406 112.2559 112.4529 112.6111 112.7555 112.9448 113.2126 113.3938 113.4981 113.6013 113.7110 113.9201 113.9451 114.2096 114.6272 114.7840 114.8131 114.9497 115.1079 115.1554 115.5986 115.7252 115.8745 116.0437 116.0694 116.3816 116.4469 116.4763 116.5638 116.7833 116.9577 117.2028 117.3156 117.4260 117.5947 117.6243 117.8231 118.0576 118.3696 118.4586 118.6001 118.9485 119.1176 119.1796 119.3614 119.5060 119.8286 120.0492 120.3473 120.8625 120.9157 121.0197 121.1965 121.2736 121.6425 121.7151 121.9899 122.4434 122.7580 122.9506 123.0775 123.2090 123.6201 123.8623 124.4761 124.6083 124.9532 125.2418 125.4283 125.8571 125.9596 126.1198 126.4984 126.6702 126.8793 127.4020 127.6562 128.0970 128.2474 128.7506 128.9266 129.0106 129.1452 129.4371 129.5602 129.6680 129.7460 130.2099 130.3740 130.5268 130.5674 131.2262 131.3625 131.4509 131.8185 131.9466 132.3072 132.4047 132.5645 133.4073 133.7136 133.7561 133.9205 134.3004 134.5666 134.7914 135.1591 135.3862 135.7163 135.8494 135.9418 136.2340 136.2754 137.6120 138.2908 138.5247 138.7719 139.0064 139.2436 139.6483 139.7870 139.9482 140.1761 140.4108 140.6863 140.9456 141.0453 141.4909 141.6403 141.7525 142.0862 142.3462 142.4589 142.5769 142.8025 142.9373 143.0201 143.5414 143.6592 143.7237 144.0499 144.3308 144.5490 144.7343 144.7942 145.1962 145.2630 145.5890 145.6339 145.7248 145.8247 145.9630 146.0212 146.0961 146.4934 146.6722 146.8432 147.0325 147.2065 147.4261 147.7047 147.9571 148.1034 148.2244 148.4577 148.8687 148.9971 149.0825 149.3178 149.4335 149.5606 149.9370 150.0712 150.2776 150.3376 150.6607 150.8643 150.9799 151.3282 151.5460 151.7424 152.0187 152.1219 152.2007 152.4404 152.8238 152.9441 153.4387 153.5724 153.8906 154.0685 154.2500 154.5437 154.6263 154.7811 155.3711 155.8668 156.1848 156.7389 156.7924 157.4604 157.6190 157.7402 157.9427 158.1057 158.6472 158.7703 159.0389 159.4212 159.7636 160.1320 160.3054 160.3314 160.6026 160.9485 161.3638 161.6479 162.0533 163.0465 163.7740 164.2626 165.8095 166.3957 167.2144 168.3509 168.8613 169.3735 171.4632 172.0329 172.1096 173.1440 173.4021 176.1173 176.2992 176.4240 177.1326 177.9546 179.0814 179.7352 181.3579 182.9040 183.1910 184.2317 186.4402 187.9828 188.0803 188.5109 188.8894 192.5423 192.6897 194.6017 195.7056 195.9851 196.4478 196.7807 197.9573 200.5963 204.2973 206.8191 622.4249 627.3622 631.1024 635.1551 635.4782 638.9470 640.7418 642.4210 642.8354 643.5200 644.9300 645.7380 647.7542 649.1560 649.7202 650.5884 651.0332 903.2496 905.7438 1198.6073 1198.9918 1200.1001 1209.7702 -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 -0.283474 -0.456024 -0.447432 -0.485563 -0.113510 -0.157255 0.124351 -0.015160 -0.124222 -0.268971 -0.291291 -0.248600 0.419140 -0.039060 -0.228343 -0.249012 0.064277 0.295126 0.382749 0.004736 -0.044184 -0.426340 0.057195 0.100931 0.094103 0.100522 0.096599 0.091179 0.101215 0.094989 0.095068 0.119541 0.094154 0.089381 0.093429 0.086471 0.102009 0.094823 0.144949 0.130422 0.124697 0.123122 0.140159 0.129865 0.283241 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 8.2835 8.4560 8.4474 8.4856 7.1135 7.1573 5.8756 6.0152 6.1242 6.2690 6.2913 6.2486 5.5809 6.0391 6.2283 6.2490 5.9357 5.7049 5.6173 5.9953 6.0442 6.4263 5.9428 0.8991 0.9059 0.8995 0.9034 0.9088 0.8988 0.9050 0.9049 0.8805 0.9058 0.9106 0.9066 0.9135 0.8980 0.9052 0.8551 0.8696 0.8753 0.8769 0.8598 0.8701 0.7168 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 -0.2835 -0.4560 -0.4474 -0.4856 -0.1135 -0.1573 0.1244 -0.0152 -0.1242 -0.2690 -0.2913 -0.2486 0.4191 -0.0391 -0.2283 -0.2490 0.0643 0.2951 0.3827 0.0047 -0.0442 -0.4263 0.0572 0.1009 0.0941 0.1005 0.0966 0.0912 0.1012 0.0950 0.0951 0.1195 0.0942 0.0894 0.0934 0.0865 0.1020 0.0948 0.1449 0.1304 0.1247 0.1231 0.1402 0.1299 0.2832 2.1073 2.0559 2.0737 2.0435 3.1194 3.1959 3.6888 3.7935 3.8542 3.9060 3.9002 3.8571 4.1855 3.7080 3.9284 3.9384 3.8641 4.2009 4.3174 3.8934 3.8965 3.7370 3.5843 1.0260 1.0354 1.0032 1.0011 1.0028 1.0002 1.0173 1.0006 1.0074 0.9953 1.0075 0.9965 1.0081 0.9987 0.9983 1.0161 1.0158 1.0076 1.0066 0.9847 1.0092 0.9483 2.1073 2.0559 2.0737 2.0435 3.1194 3.1959 3.6888 3.7935 3.8542 3.9060 3.9002 3.8571 4.1855 3.7080 3.9284 3.9384 3.8641 4.2009 4.3174 3.8934 3.8965 3.7370 3.5843 1.0260 1.0354 1.0032 1.0011 1.0028 1.0002 1.0173 1.0006 1.0074 0.9953 1.0075 0.9965 1.0081 0.9987 0.9983 1.0161 1.0158 1.0076 1.0066 0.9847 1.0092 0.9483 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1537 0.8819 1.9192 1.9673 1.9168 0.9393 1.1374 1.0578 1.2669 0.9411 0.9151 0.9187 0.8705 0.9273 0.9427 0.9330 0.9414 1.0000 1.0422 1.0088 0.9907 0.9939 0.9884 0.9941 0.9873 0.9892 1.8460 1.0016 0.9678 0.9653 0.9800 0.9992 0.9828 1.0023 0.9840 0.9832 0.9816 0.9749 0.9876 0.9640 0.9664 1.0729 -0.1136 0.9907 0.9881 2.6982 0.9464 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 -0.020519841 -1071.566972779599 -38.09078 38.36489 0.27411 1.83882 -3.39435 -1.55553 3.70978 -2.90249 0.80729 1.77384 4.50876