Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 45 46 Cl O O 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 H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.8806,1.6392,2.1879;2.2666,.4587,.1312;.1348,2.5321,1.5183;.0261,.421,.7102;-.6351,-.5728,-.0766;-1.2367,-1.657,.579;-.6136,-.4783,-1.4743;-1.2742,-1.7716,2.0828;-.0272,.6886,-2.2268;1.3666,.12,1.1461;-1.8025,-2.6625,-.1987;-1.1965,-1.5074,-2.2096;4.4682,.388,-.7821;3.6106,.1526,.4441;-1.7796,-2.5929,-1.5815;-.4994,1.6434,.982;4.1617,-.5486,-1.9457;-2.6545,-2.1067,2.6381;-1.0888,1.5132,-2.9509;-1.9667,1.8542,.6597;5.0157,-.2546,-3.1698;-.9296,-.8461,2.5422;-.5654,-2.5438,2.3966;.682,.3031,-2.9643;.5479,1.3382,-1.5713;1.4213,-.952,1.3683;1.5778,.6631,2.0725;-2.262,-3.5176,.2809;-1.1829,-1.4572,-3.2921;5.5125,.2655,-.4811;4.3632,1.4301,-1.1001;3.7005,-.8932,.7711;3.9589,.7783,1.2766;-2.2167,-3.3893,-2.1704;4.323,-1.5826,-1.626;3.106,-.4751,-2.2181;-2.9993,-3.0935,2.3299;-3.3977,-1.3769,2.318;-2.6315,-2.1003,3.7284;-1.813,1.9401,-2.2561;-1.6402,.9148,-3.677;-.625,2.3389,-3.492;-2.1202,2.8761,.3234;-2.3846,1.1672,-.0673;4.8401,.7559,-3.5424;4.7964,-.9461,-3.9842;6.0802,-.3403,-2.9445; 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 1317 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 1026 ENuc 1954.6600102293 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.743e-06 Time for diagonalization 0.979 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 [canigo1:99378] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo1:99378] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo1:99378] 3 more processes have sent help message help-mpi-btl-openib.txt / error in device init Time for construction of square roots 1.507 sec Total time needed 2.523 sec 17 8 8 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 1 1 1 1 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.8806,1.6392,2.1879;2.2666,.4587,.1312;.1348,2.5321,1.5183;.0261,.421,.7102;-.6351,-.5728,-.0766;-1.2367,-1.657,.579;-.6136,-.4783,-1.4743;-1.2742,-1.7716,2.0828;-.0272,.6886,-2.2268;1.3666,.12,1.1461;-1.8025,-2.6625,-.1987;-1.1965,-1.5074,-2.2096;4.4682,.388,-.7821;3.6106,.1526,.4441;-1.7796,-2.5929,-1.5815;-.4994,1.6434,.982;4.1617,-.5486,-1.9457;-2.6545,-2.1067,2.6381;-1.0888,1.5132,-2.9509;-1.9667,1.8542,.6597;5.0157,-.2546,-3.1698;-.9296,-.8461,2.5422;-.5654,-2.5438,2.3966;.682,.3031,-2.9643;.5479,1.3382,-1.5713;1.4213,-.952,1.3683;1.5778,.6631,2.0725;-2.262,-3.5176,.2809;-1.1829,-1.4572,-3.2921;5.5125,.2655,-.4811;4.3632,1.4301,-1.1001;3.7005,-.8932,.7711;3.9589,.7783,1.2766;-2.2167,-3.3893,-2.1704;4.323,-1.5826,-1.626;3.106,-.4751,-2.2181;-2.9993,-3.0935,2.3299;-3.3977,-1.3769,2.318;-2.6315,-2.1003,3.7284;-1.813,1.9401,-2.2561;-1.6402,.9148,-3.677;-.625,2.3389,-3.492;-2.1202,2.8761,.3234;-2.3846,1.1672,-.0673;4.8401,.7559,-3.5424;4.7964,-.9461,-3.9842;6.0802,-.3403,-2.9445; 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" 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.8806,1.6392,2.1879;2.2666,.4587,.1312;.1348,2.5321,1.5183;.0261,.421,.7102;-.6351,-.5728,-.0766;-1.2367,-1.657,.579;-.6136,-.4783,-1.4743;-1.2742,-1.7716,2.0828;-.0272,.6886,-2.2268;1.3666,.12,1.1461;-1.8025,-2.6625,-.1987;-1.1965,-1.5074,-2.2096;4.4682,.388,-.7821;3.6106,.1526,.4441;-1.7796,-2.5929,-1.5815;-.4994,1.6434,.982;4.1617,-.5486,-1.9457;-2.6545,-2.1067,2.6381;-1.0888,1.5132,-2.9509;-1.9667,1.8542,.6597;5.0157,-.2546,-3.1698;-.9296,-.8461,2.5422;-.5654,-2.5438,2.3966;.682,.3031,-2.9643;.5479,1.3382,-1.5713;1.4213,-.952,1.3683;1.5778,.6631,2.0725;-2.262,-3.5176,.2809;-1.1829,-1.4572,-3.2921;5.5125,.2655,-.4811;4.3632,1.4301,-1.1001;3.7005,-.8932,.7711;3.9589,.7783,1.2766;-2.2167,-3.3893,-2.1704;4.323,-1.5826,-1.626;3.106,-.4751,-2.2181;-2.9993,-3.0935,2.3299;-3.3977,-1.3769,2.318;-2.6315,-2.1003,3.7284;-1.813,1.9401,-2.2561;-1.6402,.9148,-3.677;-.625,2.3389,-3.492;-2.1202,2.8761,.3234;-2.3846,1.1672,-.0673;4.8401,.7559,-3.5424;4.7964,-.9461,-3.9842;6.0802,-.3403,-2.9445; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 2756 GEPOL Volume 2339.5827 GEPOL Surface-area 1308.0150 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 3.7s) Overall time for CPCM initialization 3.8s -1328.99975047 1954.66001023 -3283.65976070 -5700.76897985 2417.10921915 -0.02629612 -2653.26142763 1324.26167716 2.00357790 83.999973450511 83.999973450511 167.999946901022 -107.419912323106 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.1223 -523.5912 -522.8365 -393.6287 -282.9733 -281.8009 -281.3801 -280.8313 -280.6931 -280.0821 -280.0755 -279.7191 -279.5889 -279.5872 -279.5323 -279.4922 -279.2774 -279.2180 -279.1631 -279.1213 -279.0019 -260.3844 -199.2257 -198.9804 -198.9759 -32.2837 -31.6892 -29.2367 -26.7126 -26.6496 -25.0596 -24.7940 -24.1767 -23.3959 -23.1431 -22.6033 -22.4617 -21.2189 -20.5284 -20.3723 -19.9247 -19.6333 -18.6105 -18.2427 -18.0505 -17.3033 -16.9053 -16.6992 -16.0159 -15.8705 -15.6340 -15.1750 -15.0139 -14.9116 -14.6533 -14.5624 -14.5213 -14.3716 -14.2057 -14.0239 -13.8668 -13.4666 -13.2705 -12.9867 -12.9169 -12.8064 -12.6547 -12.5359 -12.4028 -12.1123 -11.8743 -11.8178 -11.5100 -11.4797 -11.4024 -11.2781 -11.2269 -11.1293 -10.8742 -10.2651 -9.9015 -9.7926 -9.1198 -8.9143 1.2444 1.6042 1.8199 3.0248 3.4416 3.6332 3.7332 4.0489 4.0668 4.2293 4.2762 4.4758 4.6620 4.6991 4.9079 5.1184 5.1329 5.3205 5.3618 5.4817 5.5921 5.6548 5.7742 5.8727 5.9423 6.1332 6.2824 6.4207 6.4943 6.5096 6.6403 6.7035 6.8274 6.8734 7.0731 7.1614 7.2120 7.2621 7.5200 7.6619 7.7849 7.8970 8.0551 8.2196 8.2856 8.3624 8.5374 8.7140 8.8507 8.9461 8.9976 9.0765 9.1885 9.3854 9.5846 9.6671 9.7794 9.8405 9.9783 10.1611 10.3398 10.4973 10.6337 10.7519 10.7950 10.8677 11.1999 11.2607 11.4110 11.5024 11.7589 11.7935 11.8828 12.1091 12.2431 12.3719 12.4491 12.5523 12.6035 12.6946 12.7336 12.8519 13.0522 13.1264 13.2609 13.3193 13.4761 13.5794 13.6893 13.7381 13.8856 13.9332 14.1156 14.1898 14.2522 14.3834 14.4470 14.4991 14.5344 14.6050 14.7103 14.7636 14.9062 15.0538 15.1496 15.1645 15.2247 15.3042 15.3452 15.5148 15.6458 15.7369 15.8348 15.9034 15.9572 15.9817 16.1109 16.2695 16.2904 16.4589 16.6439 16.8085 16.9210 17.0554 17.2563 17.4334 17.4672 17.5081 17.7354 17.9096 17.9636 18.1370 18.3252 18.3919 18.6997 18.8697 18.9321 19.0991 19.2819 19.5109 19.6704 19.8131 20.0596 20.3724 20.5208 20.5378 20.7412 20.8898 21.0889 21.1068 21.2451 21.3839 21.5053 21.8599 22.0089 22.0945 22.3337 22.5829 22.7994 22.9926 23.1643 23.2938 23.3131 23.5508 23.7030 23.9300 24.1726 24.3734 24.4830 24.7150 24.8311 25.0633 25.1646 25.3550 25.4154 25.5510 25.5526 25.7511 25.9965 26.0681 26.2331 26.3602 26.6122 26.6512 27.0329 27.1281 27.3007 27.5183 27.7843 27.8146 27.8873 28.0726 28.2012 28.4980 28.7699 28.8788 29.0141 29.0500 29.2302 29.4052 29.4895 29.6528 29.7943 29.8828 29.9786 30.0971 30.2788 30.3398 30.4612 30.6955 30.8703 30.9992 31.1056 31.2408 31.3978 31.4841 31.5388 31.7352 31.8693 32.0870 32.4376 32.4883 32.6165 32.6838 32.8284 33.0284 33.2303 33.3453 33.3982 33.7502 33.7899 34.0974 34.2252 34.3146 34.5259 34.7185 34.8288 34.9006 35.1882 35.2090 35.3750 35.5380 35.5842 35.7024 35.8585 36.0111 36.2605 36.4004 36.4908 36.6507 36.7893 37.0983 37.1126 37.3049 37.3992 37.5665 37.6488 37.7771 38.0328 38.1291 38.4286 38.5242 38.8780 39.1217 39.1765 39.3573 39.3781 39.4695 40.0062 40.0198 40.0794 40.1962 40.3302 40.5922 40.6609 40.7578 40.9310 41.3142 41.4455 41.5144 41.6372 41.7266 41.8719 42.0049 42.2269 42.2995 42.3795 42.4724 42.5696 42.6236 42.7711 42.9048 43.0539 43.1062 43.3099 43.3204 43.4983 43.5756 43.7267 43.8734 44.0629 44.1694 44.3826 44.5406 44.5864 44.8017 44.9066 44.9390 45.2799 45.4215 45.4408 45.6725 45.8398 45.9886 46.2646 46.4330 46.5729 46.7365 46.9247 47.0284 47.1571 47.3319 47.6573 47.7518 47.9448 48.1434 48.4211 48.6042 48.7997 48.9103 49.3046 49.4848 49.5907 49.6914 49.8206 49.8669 50.4505 50.4853 50.6852 51.1447 51.3124 51.4946 51.7931 51.9185 52.3042 52.4044 52.6658 52.9989 53.4705 53.5112 53.8944 54.2838 54.7378 54.9794 55.1831 55.3609 55.8981 56.3890 56.4708 56.6494 56.7607 57.2411 57.6475 57.6977 57.9628 58.2079 58.3070 58.4826 58.6774 58.7298 59.0709 59.2752 59.3570 59.5879 59.8232 60.0211 60.1907 60.4142 60.9119 60.9954 61.4088 61.5880 61.6078 61.9762 62.1434 62.2085 62.2374 62.6588 62.9562 63.2050 63.2714 63.5659 63.8812 64.0774 64.1510 64.4448 64.7838 65.1146 65.1754 65.7009 65.9070 66.1434 66.4294 66.7027 67.0937 67.1719 67.4607 67.8831 68.2618 68.4914 68.6461 68.7790 69.2083 69.6731 69.7430 70.0823 70.2558 70.8755 71.0545 71.2174 71.6618 71.9303 72.0836 72.1390 72.2848 72.5467 72.7858 73.0444 73.2335 73.3993 73.6028 73.7593 74.0319 74.1326 74.3100 74.4225 74.6913 74.9766 75.1551 75.3032 75.8562 75.9988 76.0964 76.2024 76.4618 76.7063 76.9219 77.0124 77.1531 77.4968 77.7237 77.8377 78.0304 78.2179 78.3991 78.5339 78.9487 79.0839 79.1801 79.3511 79.6474 79.6699 79.7975 80.0064 80.2330 80.4799 80.5522 80.6787 80.7945 80.9705 81.0040 81.2783 81.4847 81.6938 81.7161 81.8284 81.8575 82.0336 82.2608 82.4231 82.6792 82.8585 82.9615 83.1338 83.3473 83.4145 83.8251 83.9505 84.0906 84.1812 84.6734 84.7215 84.8877 85.0251 85.2301 85.3874 85.5794 85.6420 85.7881 85.8461 86.0109 86.0830 86.2406 86.2708 86.4702 86.5725 86.7750 86.9448 87.0076 87.0991 87.3068 87.4562 87.6358 87.6561 87.7093 88.0887 88.1588 88.2955 88.3816 88.4759 88.7836 88.8554 88.9972 89.0604 89.2307 89.3659 89.5530 89.7678 89.8896 90.0163 90.2080 90.3259 90.5662 90.5971 90.7541 90.7879 90.8721 91.0018 91.2385 91.4097 91.4722 91.6048 91.6422 91.7386 92.0187 92.2332 92.3899 92.5320 92.6792 92.8212 92.9459 93.0862 93.3264 93.4253 93.5983 93.7126 94.1213 94.2043 94.4237 94.5740 94.7668 94.8333 95.0756 95.1193 95.2515 95.5130 95.6015 95.7430 96.2306 96.4705 96.5068 96.7122 96.8837 97.0077 97.0498 97.3692 97.5503 97.9384 98.0014 98.1043 98.2678 98.3860 98.5134 98.9559 99.0805 99.1425 99.2684 99.4407 99.5223 99.7401 100.0919 100.2187 100.4198 100.6165 100.7415 100.9875 101.0766 101.1928 101.3166 101.3549 101.5276 101.7849 101.8314 102.0431 102.1373 102.2227 102.4318 102.6727 102.7564 102.9745 103.1444 103.2962 103.5041 103.6077 103.7814 103.9835 104.1048 104.2549 104.7119 104.8447 104.9236 105.0214 105.2360 105.3414 105.5485 105.6063 106.0771 106.2672 106.3934 106.4613 106.6264 106.8393 106.9939 107.3093 107.6304 107.7668 107.8214 107.9142 108.0792 108.1868 108.3607 108.5533 108.6484 108.9149 108.9596 109.1111 109.3612 109.4449 109.6583 109.7621 109.8283 110.0577 110.0985 110.5273 110.7755 111.0091 111.2229 111.4534 111.6605 111.7204 111.7702 111.9227 112.1419 112.3122 112.3998 112.6104 112.8399 113.0229 113.0446 113.3110 113.3603 113.5708 113.6768 113.9935 114.0251 114.0824 114.2294 114.3205 114.5218 114.6209 114.7800 114.8769 115.1635 115.1843 115.2653 115.3719 115.4664 115.6715 115.9253 116.0557 116.2357 116.3928 116.6485 116.8008 116.8906 117.0460 117.3627 117.4162 117.6228 117.6643 117.8053 117.9594 118.0175 118.2685 118.4303 118.6097 118.7551 118.8464 118.9953 119.0866 119.3720 119.6338 119.7567 119.9355 120.0288 120.1227 120.3097 120.3552 120.6851 120.7344 120.8079 121.0944 121.3546 121.6273 121.8944 122.0713 122.2848 122.4137 122.4451 122.8143 122.9819 123.2631 123.4838 123.7957 123.9156 124.1242 124.3344 124.4817 124.6925 124.8292 125.1679 125.5265 125.9645 126.7046 126.9607 127.1599 127.3230 127.6198 127.6527 127.9303 128.3372 128.3980 128.6652 128.7981 129.1634 129.3266 129.6475 129.8726 130.0362 130.2809 130.7297 130.9483 131.0571 131.3410 131.4710 131.5461 131.9813 132.0401 132.2098 132.2723 132.3945 132.8135 133.1390 133.2712 133.3947 133.9414 134.1071 134.1299 134.6385 134.9992 135.1089 135.4149 135.6157 135.7985 135.8912 136.1253 136.4255 136.7479 136.8850 137.0481 137.1251 137.3101 137.4300 137.6574 138.2044 138.2179 138.4155 138.4855 139.1350 139.4128 139.7270 140.1421 140.3024 140.8986 141.0662 141.2248 141.5191 141.6593 141.9021 142.3432 142.8097 143.0677 143.4794 143.7851 144.3307 144.9207 145.1004 145.2550 145.3955 145.6908 145.9247 145.9984 146.3353 146.3837 146.6347 147.0957 147.1921 147.7246 148.2917 148.4547 148.4742 148.7337 148.8942 149.0298 149.2558 149.3278 149.4304 149.4388 149.6815 149.7831 149.9417 150.1677 150.2612 150.5162 150.7251 151.3041 151.8390 152.0587 152.2589 152.3878 152.4899 152.8992 152.9906 153.2728 153.3023 153.5005 153.8483 153.8915 154.0087 154.1835 154.5630 154.8236 155.0932 155.1819 155.3201 155.9044 156.0029 156.4684 156.6460 157.1014 157.2447 157.5118 158.2321 158.3017 158.4890 158.7146 158.8884 159.0933 159.3680 159.6574 159.8167 159.8912 160.3580 160.5382 160.7098 160.8504 161.4259 162.9564 164.8025 165.1922 165.9500 167.0472 167.3151 169.1632 169.6100 171.1870 171.6781 175.2196 176.5308 177.5085 177.7725 178.4165 180.8418 182.4755 187.7315 188.9415 189.6890 191.4036 194.5962 196.0708 197.4071 205.4824 206.2538 223.0717 223.7390 225.8988 226.0588 227.9331 296.7041 298.0774 311.4022 622.1957 632.0357 633.0144 634.2853 636.0714 636.2907 636.8957 639.1561 641.5686 642.5457 642.9395 643.7295 644.8520 646.1102 646.7332 647.0168 657.3847 699.4994 906.2964 1199.1303 1211.5316 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 Cl O O 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 H H H H -0.152832 -0.351376 -0.481690 -0.029971 0.113295 -0.056256 -0.167477 -0.196063 -0.189531 0.112340 -0.079777 -0.077813 -0.115521 -0.003227 -0.193099 0.324832 -0.062555 -0.260604 -0.259883 -0.096252 -0.279162 0.079555 0.100178 0.095475 0.082559 0.123385 0.102978 0.141911 0.142836 0.068782 0.063667 0.078467 0.095288 0.155975 0.057118 0.045554 0.089258 0.073485 0.095587 0.084764 0.085297 0.095524 0.155793 0.140920 0.079955 0.089283 0.079028 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 Cl O O 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 H H H H 17.1528 8.3514 8.4817 7.0300 5.8867 6.0563 6.1675 6.1961 6.1895 5.8877 6.0798 6.0778 6.1155 6.0032 6.1931 5.6752 6.0626 6.2606 6.2599 6.0963 6.2792 0.9204 0.8998 0.9045 0.9174 0.8766 0.8970 0.8581 0.8572 0.9312 0.9363 0.9215 0.9047 0.8440 0.9429 0.9544 0.9107 0.9265 0.9044 0.9152 0.9147 0.9045 0.8442 0.8591 0.9200 0.9107 0.9210 17.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 -0.1528 -0.3514 -0.4817 -0.0300 0.1133 -0.0563 -0.1675 -0.1961 -0.1895 0.1123 -0.0798 -0.0778 -0.1155 -0.0032 -0.1931 0.3248 -0.0626 -0.2606 -0.2599 -0.0963 -0.2792 0.0796 0.1002 0.0955 0.0826 0.1234 0.1030 0.1419 0.1428 0.0688 0.0637 0.0785 0.0953 0.1560 0.0571 0.0456 0.0893 0.0735 0.0956 0.0848 0.0853 0.0955 0.1558 0.1409 0.0800 0.0893 0.0790 1.1250 1.9501 2.0351 3.0176 3.6530 3.7569 3.8289 3.8675 3.8762 3.9059 3.8037 3.8078 3.9139 3.9284 3.9758 4.0902 3.8581 3.9234 3.9294 3.9760 3.9466 1.0189 0.9987 0.9970 1.0307 0.9841 1.0045 0.9987 0.9968 1.0141 1.0157 0.9905 0.9966 0.9923 1.0111 1.0144 1.0047 1.0184 1.0044 1.0044 1.0040 1.0048 1.0036 1.0104 1.0010 1.0038 1.0009 1.1250 1.9501 2.0351 3.0176 3.6530 3.7569 3.8289 3.8675 3.8762 3.9059 3.8037 3.8078 3.9139 3.9284 3.9758 4.0902 3.8581 3.9234 3.9294 3.9760 3.9466 1.0189 0.9987 0.9970 1.0307 0.9841 1.0045 0.9987 0.9968 1.0141 1.0157 0.9905 0.9966 0.9923 1.0111 1.0144 1.0047 1.0184 1.0044 1.0044 1.0040 1.0048 1.0036 1.0104 1.0010 1.0038 1.0009 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.9838 0.9368 1.9094 0.9119 0.9313 1.1981 1.3658 1.3975 0.9069 1.3827 0.8964 1.3797 0.9372 1.0434 0.9760 0.9358 0.9958 1.0341 0.9810 0.9649 1.4209 0.9754 1.4353 0.9785 0.9851 0.9359 0.9953 0.9994 0.9812 0.9847 0.9841 0.9465 0.9412 0.9997 1.0035 0.9994 0.9912 0.9980 0.9883 1.0005 0.9974 0.9803 0.9975 0.9954 0.9997 0.9950 0 19 1 9 1 13 2 15 3 4 3 9 3 15 4 5 4 6 5 7 5 10 6 8 6 11 7 17 7 21 7 22 8 18 8 23 8 24 9 25 9 26 10 14 10 27 11 14 11 28 12 13 12 16 12 29 12 30 13 31 13 32 14 33 15 19 16 20 16 34 16 35 17 36 17 37 17 38 18 39 18 40 18 41 19 42 19 43 20 44 20 45 20 46 -0.025886395 -1329.025636865099 22.56291 -22.33303 0.22988 -11.05540 9.17741 -1.87799 -17.95115 16.90053 -1.05062 2.16414 5.50081