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:-.2246,-.7923,.1378;-1.6358,-.7389,-1.6051;1.4776,.8437,-2.0001;3.0503,-2.1153,1.083;1.9851,-.8395,-.529;3.9595,-.1877,.2091;-2.4962,1.9182,-.1249;-3.5455,.865,-.0034;-2.112,.5276,.3651;-2.4081,3.0088,.9147;-2.0788,2.3824,-1.4988;-4.5992,.8954,1.0399;-1.3388,-.3849,-.4913;-5.4163,-.1187,1.3376;-6.4766,.024,2.3867;-5.3525,-1.4604,.6754;.7422,-1.5414,-.5808;2.2337,.3132,-1.2248;3.0278,-1.1537,.3501;3.6136,.76,-.8195;5.2729,-.2612,.7964;6.2804,-.7255,-.155;7.0939,-1.0887,-.9602;-3.8517,.4331,-.9522;-1.8769,.4669,1.4218;-2.6229,2.6538,1.9225;-1.4046,3.4383,.9281;-3.1077,3.8163,.6882;-1.0256,2.6708,-1.5125;-2.2325,1.6328,-2.2721;-2.6624,3.2614,-1.7801;-4.7232,1.8246,1.5881;-6.4668,1.0102,2.851;-7.4723,-.1392,1.9654;-6.3513,-.7217,3.1764;-4.558,-1.5415,-.0649;-5.1934,-2.2465,1.4184;-6.2985,-1.6957,.1803;.8644,-2.5097,-.1004;.4469,-1.6931,-1.6169;4.2914,.7116,-1.6774;3.5982,1.7878,-.4504;5.2358,-.9274,1.6586;5.5522,.7238,1.1758;7.8238,-1.4226,-1.6633; 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 1914.9093667719 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 1.570e-05 Time for diagonalization 0.265 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.232 sec Total time needed 0.505 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:-.2246,-.7923,.1378;-1.6358,-.7389,-1.6051;1.4776,.8437,-2.0001;3.0503,-2.1153,1.083;1.9851,-.8395,-.529;3.9595,-.1877,.2091;-2.4962,1.9182,-.1249;-3.5455,.865,-.0034;-2.112,.5276,.3651;-2.4081,3.0088,.9147;-2.0788,2.3824,-1.4988;-4.5992,.8954,1.0399;-1.3388,-.3849,-.4913;-5.4163,-.1187,1.3376;-6.4766,.024,2.3867;-5.3525,-1.4604,.6754;.7422,-1.5414,-.5808;2.2337,.3132,-1.2248;3.0278,-1.1537,.3501;3.6136,.76,-.8195;5.2729,-.2612,.7964;6.2804,-.7255,-.155;7.0939,-1.0887,-.9602;-3.8517,.4331,-.9522;-1.8769,.4669,1.4217;-2.6229,2.6538,1.9225;-1.4046,3.4383,.9281;-3.1077,3.8163,.6882;-1.0256,2.6708,-1.5125;-2.2325,1.6328,-2.2721;-2.6624,3.2614,-1.7801;-4.7232,1.8246,1.5881;-6.4668,1.0102,2.851;-7.4723,-.1392,1.9654;-6.3513,-.7217,3.1764;-4.558,-1.5415,-.0649;-5.1934,-2.2465,1.4184;-6.2985,-1.6957,.1803;.8644,-2.5097,-.1004;.4469,-1.6931,-1.6169;4.2914,.7116,-1.6774;3.5982,1.7878,-.4504;5.2358,-.9274,1.6586;5.5522,.7238,1.1758;7.8238,-1.4226,-1.6633; 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:-.2246,-.7923,.1378;-1.6358,-.7389,-1.6051;1.4776,.8437,-2.0001;3.0503,-2.1153,1.083;1.9851,-.8395,-.529;3.9595,-.1877,.2091;-2.4962,1.9182,-.1249;-3.5455,.865,-.0034;-2.112,.5276,.3651;-2.4081,3.0088,.9147;-2.0788,2.3824,-1.4988;-4.5992,.8954,1.0399;-1.3388,-.3849,-.4913;-5.4163,-.1187,1.3376;-6.4766,.024,2.3867;-5.3525,-1.4604,.6754;.7422,-1.5414,-.5808;2.2337,.3132,-1.2248;3.0278,-1.1537,.3501;3.6136,.76,-.8195;5.2729,-.2612,.7964;6.2804,-.7255,-.155;7.0939,-1.0887,-.9602;-3.8517,.4331,-.9522;-1.8769,.4669,1.4218;-2.6229,2.6538,1.9225;-1.4046,3.4383,.9281;-3.1077,3.8163,.6882;-1.0256,2.6708,-1.5125;-2.2325,1.6328,-2.2721;-2.6624,3.2614,-1.7801;-4.7232,1.8246,1.5881;-6.4668,1.0102,2.851;-7.4723,-.1392,1.9654;-6.3513,-.7217,3.1764;-4.558,-1.5415,-.0649;-5.1934,-2.2465,1.4184;-6.2985,-1.6957,.1803;.8644,-2.5097,-.1004;.4469,-1.6931,-1.6169;4.2914,.7116,-1.6774;3.5982,1.7878,-.4504;5.2358,-.9274,1.6586;5.5522,.7238,1.1758;7.8238,-1.4226,-1.6633; 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 2700 GEPOL Volume 2235.4036 GEPOL Surface-area 1340.4297 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1071.54680759 1914.90936677 -2986.45617436 -5262.36403500 2275.90786063 -0.04028041 -2138.42240652 1066.87559893 2.00437840 84.999966867120 84.999966867120 169.999933734239 -102.624711635406 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 -524.8466 -523.3780 -523.1099 -523.0642 -394.1664 -393.8511 -283.7826 -283.4425 -283.3423 -282.3660 -281.4983 -281.1463 -280.3142 -280.0825 -279.9616 -279.8739 -279.7789 -279.7420 -279.2524 -279.1997 -279.1575 -279.1532 -279.1192 -33.8556 -33.0971 -32.2692 -31.2845 -30.3774 -28.9354 -27.3515 -25.2517 -25.1442 -23.9331 -23.4784 -23.0727 -22.5663 -22.0220 -21.7938 -21.7172 -20.7240 -20.3305 -19.0673 -18.6275 -18.0363 -17.7354 -17.3686 -17.2069 -17.1130 -16.5369 -16.4628 -16.1796 -15.7540 -15.6324 -15.5681 -15.3929 -15.3065 -14.9821 -14.6812 -14.5568 -14.4673 -14.3658 -14.2597 -14.0732 -13.7285 -13.5511 -13.4845 -13.1671 -12.8776 -12.8550 -12.7056 -12.4643 -12.2999 -12.0436 -11.6261 -11.4412 -11.1306 -10.9880 -10.7658 -10.7135 -10.4489 -10.3659 -10.2975 -9.9491 -9.7552 -8.5762 1.5948 1.9041 2.6408 2.8226 2.9785 3.2289 3.4260 3.5941 3.7384 4.0496 4.2525 4.3627 4.5488 4.6314 4.6968 4.7757 5.0063 5.0183 5.1296 5.1518 5.2910 5.3960 5.4823 5.6370 5.7497 5.8392 5.8850 6.0592 6.2971 6.3071 6.4137 6.4895 6.6347 6.7278 6.8007 6.9002 6.9365 7.1018 7.1954 7.2571 7.4855 7.5914 7.6287 7.7599 7.9308 8.0042 8.1026 8.1496 8.3956 8.5731 8.6857 8.8682 9.0918 9.1918 9.3883 9.4710 9.7724 9.9122 10.1110 10.2380 10.3201 10.4135 10.4846 10.5604 10.7095 10.7996 10.9108 10.9970 11.2680 11.2835 11.4639 11.6543 11.8254 11.9468 11.9923 12.0937 12.1338 12.3064 12.5053 12.5658 12.5906 12.6739 12.8272 12.8996 12.9770 13.1525 13.2842 13.3812 13.4035 13.6007 13.6983 13.8308 13.9604 14.0490 14.1231 14.1937 14.3524 14.4229 14.5802 14.6419 14.7202 14.8349 15.0098 15.0464 15.1197 15.2364 15.3126 15.3598 15.3949 15.5357 15.6110 15.6784 15.8022 15.8541 15.9314 16.0227 16.1976 16.4162 16.4679 16.5616 16.6552 16.8072 16.9217 17.0588 17.2758 17.3264 17.4653 17.6280 17.7398 17.8726 18.0270 18.0870 18.1710 18.1909 18.2717 18.4455 18.6430 18.8077 19.0338 19.1135 19.2888 19.5137 19.7308 19.8419 20.0759 20.1220 20.2352 20.3361 20.5125 20.6057 20.6257 21.0178 21.1427 21.2888 21.4619 21.6357 21.9141 22.0658 22.1481 22.2987 22.5295 22.7360 22.9796 23.4021 23.6811 23.7098 23.8654 24.1742 24.2268 24.4363 24.6589 24.9298 25.0092 25.2953 25.4660 25.6589 25.8342 25.8884 25.9536 26.1778 26.2471 26.5673 26.6777 26.9135 27.0328 27.1382 27.3218 27.5617 27.7395 27.8783 27.9316 28.1305 28.1996 28.2497 28.4299 28.5797 28.7172 28.8992 29.0672 29.1298 29.2562 29.4586 29.5668 29.6611 29.7248 29.8104 30.0257 30.2773 30.4942 30.6039 30.6659 31.0463 31.0592 31.2933 31.3859 31.4041 31.5920 31.8063 31.8612 32.0096 32.0715 32.1915 32.4060 32.5035 32.7948 32.8476 32.9404 33.0918 33.1949 33.3855 33.4773 33.6564 33.7446 33.9179 34.0673 34.1909 34.4598 34.7019 34.8279 35.0529 35.1982 35.2804 35.4437 35.6043 35.6939 35.9356 36.0636 36.1522 36.2843 36.4326 36.5923 36.8757 37.0240 37.3690 37.4799 37.7249 37.8584 37.9577 38.2433 38.4406 38.5060 38.6229 38.8261 39.0556 39.1235 39.4029 39.5412 39.5632 39.6386 40.0044 40.2753 40.3907 40.4930 40.5281 41.0660 41.1913 41.2772 41.6185 41.7205 41.8998 41.9775 42.0063 42.1331 42.1731 42.3221 42.4469 42.5252 42.5969 42.8064 42.8734 42.9664 43.0914 43.2597 43.4639 43.6414 43.6911 43.8995 43.9990 44.0932 44.2503 44.4623 44.5115 44.5552 44.7554 44.9837 45.1273 45.1949 45.3792 45.5026 45.6036 45.9067 46.0417 46.2097 46.2482 46.2909 46.3518 46.4620 46.7904 46.8384 47.0382 47.2813 47.5082 47.5767 47.8075 48.0693 48.2381 48.4695 48.6990 48.9621 49.1426 49.2004 49.3762 49.6119 49.9805 50.3249 50.3880 50.5539 50.9114 51.2016 51.3155 51.4923 51.8418 52.0141 52.4720 52.7905 52.8355 53.2802 53.5220 53.5374 53.8592 54.6358 54.6734 54.9582 55.4553 55.6872 56.1632 56.5117 56.6922 56.8469 57.1290 57.2778 57.6647 57.8807 57.9891 58.2363 58.8150 59.0326 59.3447 59.4531 59.5341 59.6833 59.7886 60.5888 60.7901 60.8417 60.9493 61.4848 61.6500 62.1044 62.4305 62.6198 62.7768 63.0513 63.2555 63.3839 63.8185 64.0302 64.1094 64.3710 64.6691 65.0319 65.7583 65.8567 66.1669 66.4720 66.7398 67.0943 67.4888 67.8179 68.0292 68.4713 68.7405 69.0630 69.4148 69.7795 70.0702 70.1735 70.5516 70.8349 71.1041 71.2662 71.4835 71.5763 71.7299 71.8815 72.0473 72.4191 72.7102 72.8252 72.8572 73.0837 73.2282 73.3078 73.6620 74.0003 74.2346 74.4343 74.4957 74.5969 74.9627 75.0795 75.2100 75.5770 75.8178 76.0435 76.0667 76.2380 76.4525 76.7680 76.9149 76.9998 77.2649 77.4797 77.6481 77.8162 78.1972 78.4252 78.5113 78.6809 78.8434 78.8491 79.1170 79.2638 79.5391 79.5906 79.6978 80.0208 80.1446 80.2220 80.4749 80.5554 80.7043 80.8915 80.9559 81.2265 81.4082 81.4551 81.5288 81.6233 81.6709 81.7924 81.9699 82.0075 82.2476 82.2752 82.3671 82.4882 82.6684 82.7726 82.8395 83.0186 83.1906 83.4430 83.4969 83.5762 83.7603 83.8213 84.0719 84.1908 84.3335 84.5057 84.6508 84.7635 84.8937 85.0166 85.0969 85.1559 85.4109 85.5972 85.7592 85.8345 86.1145 86.1950 86.3165 86.3597 86.5725 86.7893 86.9208 87.0094 87.1126 87.1408 87.4616 87.5694 87.7239 87.7802 88.0422 88.1893 88.3041 88.4712 88.6256 88.6717 88.9191 89.1227 89.1953 89.3482 89.4938 89.7235 89.9302 90.2092 90.3190 90.5109 90.7358 90.8443 91.1360 91.2711 91.5758 91.5924 91.8025 92.1320 92.2051 92.2690 92.4019 92.5486 92.6199 92.7689 92.9296 93.1646 93.3313 93.3964 93.4650 93.5176 93.7291 93.8287 93.9303 94.2638 94.5247 94.6598 94.7603 94.9879 95.1417 95.2052 95.2719 95.4968 95.5219 95.6606 95.8678 96.0534 96.2078 96.4717 96.7948 96.8502 96.9622 97.1456 97.2170 97.5099 97.6181 97.9825 98.1136 98.1299 98.2694 98.5062 98.7234 98.8098 99.0121 99.1446 99.2599 99.3447 99.5915 99.8360 100.0940 100.2537 100.3604 100.5554 100.6098 100.7993 100.9441 101.1206 101.3590 101.4981 101.7023 101.7848 101.9850 102.1415 102.1593 102.4130 102.7195 102.8716 103.2157 103.3042 103.6748 103.7547 103.9769 104.0153 104.2487 104.5347 104.8854 104.9675 105.0803 105.1862 105.4255 105.5240 105.6536 105.8162 106.2936 106.3788 106.4896 106.5955 107.4592 107.6789 107.9929 108.0950 108.3393 108.3775 108.4205 108.6300 108.7881 108.9180 109.0168 109.1859 109.4878 109.6338 109.8610 110.0289 110.2355 110.3035 110.5566 110.7510 110.8744 111.1019 111.1098 111.3282 111.6495 111.6807 111.9922 112.0838 112.1239 112.5236 112.6023 112.7082 112.8974 112.9683 113.1404 113.3156 113.4608 113.6354 113.9518 114.0042 114.1703 114.6125 114.6301 114.8252 114.9309 115.1503 115.2500 115.3825 115.6989 115.7238 115.8923 116.0703 116.4398 116.4895 116.5353 116.6968 116.7703 117.0516 117.1769 117.1959 117.3105 117.5809 117.8176 117.8901 118.1318 118.3268 118.5691 118.6397 118.7039 119.3012 119.4125 119.4660 119.6682 119.8231 119.9884 120.4151 120.7027 120.7725 120.8314 121.0492 121.2388 121.5735 121.7592 122.1229 122.1618 122.6637 122.9556 123.0822 123.5388 123.7972 124.1369 124.4803 124.7847 125.1420 125.2501 125.5347 125.6448 125.8845 126.2713 126.5350 126.9395 126.9774 127.5494 127.8717 128.0626 128.4322 128.7524 128.8574 129.0400 129.2911 129.3423 129.5589 129.6103 130.0724 130.3133 130.4002 130.4565 130.7743 131.0542 131.3308 131.3921 131.4615 131.9406 132.2718 132.6363 132.7659 133.5624 133.6905 133.9026 134.0520 134.2534 134.3085 134.7084 134.9845 135.3970 135.3994 135.7302 136.1551 136.2774 136.4548 137.8413 138.3317 138.4696 138.6982 138.9403 139.2323 139.5255 139.5983 139.7828 139.8964 140.2078 140.6727 141.0391 141.2082 141.2962 141.8009 141.9353 142.1707 142.2747 142.3447 142.4343 142.6319 142.8403 143.4345 143.5481 143.6684 144.0063 144.0520 144.0784 144.4842 144.5381 144.8677 145.0465 145.2376 145.3905 145.5498 145.7343 145.9677 146.0038 146.1821 146.2594 146.5954 146.6151 146.7480 147.0191 147.1973 147.5795 147.6749 147.8200 148.1300 148.2198 148.6192 148.8251 149.0202 149.2544 149.4048 149.5471 149.7485 149.8835 150.0699 150.2887 150.4602 150.6479 150.7117 151.0524 151.2656 151.3435 151.7471 151.8711 152.0986 152.2068 152.5176 152.7470 153.0835 153.3380 153.7393 154.0315 154.1012 154.1553 154.3635 154.8027 154.8597 155.1901 155.5540 156.4735 156.6521 156.7681 157.4172 157.6135 157.7998 158.0379 158.1680 158.6235 159.0280 159.0950 159.3230 159.7380 159.8824 160.1442 160.3992 160.7594 161.1115 161.4160 161.8335 162.3035 162.9904 163.8173 164.3055 165.8781 166.9300 167.0029 168.2193 168.8431 169.3364 171.8438 171.8645 172.2158 172.4890 173.8987 175.7186 176.2953 176.3835 177.1606 177.9431 179.1158 179.6059 181.3476 182.8908 183.0800 184.3637 186.4731 187.9657 188.1532 188.8467 188.9612 192.4582 192.6352 194.5280 195.6811 196.0927 196.5952 196.9099 198.0963 200.5370 204.3128 206.6957 622.0917 626.3545 632.0773 635.1188 635.5829 638.5174 640.8970 642.3211 642.6078 643.4686 644.8616 645.6074 648.1956 649.0226 649.4865 650.5871 651.2818 903.1010 905.2762 1198.7785 1199.1399 1201.2371 1210.4651 -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 -0.281110 -0.456826 -0.449918 -0.485394 -0.116778 -0.160352 0.151873 -0.052406 -0.066886 -0.294472 -0.272459 -0.264345 0.379227 -0.018895 -0.230888 -0.247053 0.070372 0.299433 0.385682 0.007890 -0.046017 -0.425583 0.058678 0.101484 0.093679 0.089234 0.098354 0.102224 0.092035 0.095626 0.097592 0.123719 0.088092 0.094384 0.093851 0.081133 0.095836 0.097535 0.128971 0.142474 0.124321 0.122270 0.131160 0.139079 0.283172 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 8.2811 8.4568 8.4499 8.4854 7.1168 7.1604 5.8481 6.0524 6.0669 6.2945 6.2725 6.2643 5.6208 6.0189 6.2309 6.2471 5.9296 5.7006 5.6143 5.9921 6.0460 6.4256 5.9413 0.8985 0.9063 0.9108 0.9016 0.8978 0.9080 0.9044 0.9024 0.8763 0.9119 0.9056 0.9061 0.9189 0.9042 0.9025 0.8710 0.8575 0.8757 0.8777 0.8688 0.8609 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 -0.2811 -0.4568 -0.4499 -0.4854 -0.1168 -0.1604 0.1519 -0.0524 -0.0669 -0.2945 -0.2725 -0.2643 0.3792 -0.0189 -0.2309 -0.2471 0.0704 0.2994 0.3857 0.0079 -0.0460 -0.4256 0.0587 0.1015 0.0937 0.0892 0.0984 0.1022 0.0920 0.0956 0.0976 0.1237 0.0881 0.0944 0.0939 0.0811 0.0958 0.0975 0.1290 0.1425 0.1243 0.1223 0.1312 0.1391 0.2832 2.1075 2.0465 2.0653 2.0424 3.1221 3.1943 3.7420 3.8417 3.8065 3.9157 3.8786 3.8823 4.1623 3.7134 3.9300 3.9425 3.8726 4.1871 4.3163 3.8913 3.9032 3.7403 3.5814 1.0225 1.0317 1.0015 1.0025 0.9984 1.0078 1.0161 1.0022 1.0029 1.0072 0.9959 0.9961 1.0166 0.9978 0.9984 1.0157 1.0173 1.0047 1.0096 1.0065 0.9862 0.9484 2.1075 2.0465 2.0653 2.0424 3.1221 3.1943 3.7420 3.8417 3.8065 3.9157 3.8786 3.8823 4.1623 3.7134 3.9300 3.9425 3.8726 4.1871 4.3163 3.8913 3.9032 3.7403 3.5814 1.0225 1.0317 1.0015 1.0025 0.9984 1.0078 1.0161 1.0022 1.0029 1.0072 0.9959 0.9961 1.0166 0.9978 0.9984 1.0157 1.0173 1.0047 1.0096 1.0065 0.9862 0.9484 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1475 0.8866 1.8969 1.9529 1.9139 0.9394 1.1417 1.0590 1.2677 0.9418 0.9090 0.9542 0.8714 0.9260 0.9337 0.9068 0.9735 0.9978 1.0153 1.0069 0.9950 0.9891 0.9973 0.9970 0.9874 0.9893 1.8525 0.9884 0.9642 0.9632 1.0008 0.9804 0.9821 1.0029 0.9825 0.9840 0.9763 0.9814 0.9843 0.9629 0.9679 1.0772 -0.1151 0.9912 0.9909 2.6991 0.9462 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 -0.020818185 -1071.567625774823 -30.16797 31.45183 1.28387 10.77663 -9.59061 1.18603 7.17525 -6.24819 0.92706 1.97849 5.02892