Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 1 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 408.61452239999977 AuxInfo=1/0/N:27,21,25,13,18,17,14,15,19,20,24,23,22,16,26,1,2,3,5,4,6,7,8,12,11,10,9/E:(9,10)(11,12)(17,18)(19,20)(21,22,23)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.2,26.1/rA:35nClFFFFFFFOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;;s11;s12s13;;s10s11s15;s1s14;;s2s15;s3s15;s17s18;s9;s4s20s22;s5s19s22;s12s18;s6s7s8s18;s9;s13;s13;s11;s21;s25;s27;s27;s27;/rC:1.6014,1.7299,1.1172;-3.5523,1.8687,-2.1138;-1.2041,-.734,1.0188;-3.4962,-1.9041,1.7497;-5.8205,.6708,-1.427;6.5222,-1.9712,-.115;6.4619,-.4773,1.4309;5.3493,-2.2974,1.6622;-5.8205,-1.2883,.5932;-.9908,2.5324,-.9175;-.058,.5214,-1.4008;3.1706,-.4092,-1.8031;1.2197,1.0046,-1.8696;2.3736,.3965,-1.1177;-2.305,.5965,-.5793;-1.0492,1.3185,-.9761;2.6242,.668,.2286;4.5377,-.7342,.1123;-3.5143,.9486,-1.1552;-2.3305,-.3813,.4021;3.7167,.1032,.8538;-4.7218,-.6392,.1989;-3.5098,-.982,.7906;-4.696,.3336,-.7954;4.2216,-.9629,-1.2167;5.7217,-1.3726,.7682;-6.9826,-.5264,.9376;1.238,2.0908,-1.7848;1.3412,.7563,-2.9243;-.2402,-.4647,-1.5104;3.9208,.3187,1.8952;4.828,-1.6061,-1.8422;-6.7203,.4425,1.3667;-7.5166,-1.1046,1.6891;-7.6362,-.3847,.0781; 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 1413 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 960 ENuc 2683.7792810739 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 1.223e-05 Time for diagonalization 0.396 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.210 sec Total time needed 0.610 sec 17 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 408.61452239999977 AuxInfo=1/0/N:27,21,25,13,18,17,14,15,19,20,24,23,22,16,26,1,2,3,5,4,6,7,8,12,11,10,9/E:(9,10)(11,12)(17,18)(19,20)(21,22,23)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.2,26.1/rA:35nClFFFFFFFOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;;s11;s12s13;;s10s11s15;s1s14;;s2s15;s3s15;s17s18;s9;s4s20s22;s5s19s22;s12s18;s6s7s8s18;s9;s13;s13;s11;s21;s25;s27;s27;s27;/rC:1.6014,1.7299,1.1172;-3.5523,1.8687,-2.1138;-1.2041,-.734,1.0188;-3.4962,-1.9041,1.7497;-5.8205,.6708,-1.427;6.5222,-1.9712,-.115;6.4619,-.4773,1.4309;5.3493,-2.2974,1.6622;-5.8205,-1.2883,.5932;-.9908,2.5324,-.9175;-.058,.5214,-1.4008;3.1706,-.4092,-1.8031;1.2197,1.0046,-1.8696;2.3736,.3965,-1.1177;-2.305,.5965,-.5793;-1.0492,1.3185,-.9761;2.6242,.668,.2286;4.5377,-.7342,.1123;-3.5143,.9486,-1.1552;-2.3305,-.3813,.4021;3.7167,.1032,.8538;-4.7218,-.6392,.1989;-3.5098,-.982,.7906;-4.696,.3336,-.7954;4.2216,-.9629,-1.2167;5.7217,-1.3726,.7682;-6.9826,-.5264,.9376;1.238,2.0908,-1.7848;1.3412,.7563,-2.9243;-.2402,-.4647,-1.5104;3.9208,.3187,1.8952;4.828,-1.6061,-1.8422;-6.7203,.4425,1.3667;-7.5166,-1.1046,1.6891;-7.6362,-.3847,.0781; 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" 408.61452239999977 AuxInfo=1/0/N:27,21,25,13,18,17,14,15,19,20,24,23,22,16,26,1,2,3,5,4,6,7,8,12,11,10,9/E:(9,10)(11,12)(17,18)(19,20)(21,22,23)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.2,26.1/rA:35nClFFFFFFFOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;;s11;s12s13;;s10s11s15;s1s14;;s2s15;s3s15;s17s18;s9;s4s20s22;s5s19s22;s12s18;s6s7s8s18;s9;s13;s13;s11;s21;s25;s27;s27;s27;/rC:1.6014,1.7299,1.1172;-3.5523,1.8687,-2.1138;-1.2041,-.734,1.0188;-3.4962,-1.9041,1.7497;-5.8205,.6708,-1.427;6.5222,-1.9712,-.115;6.4619,-.4773,1.4309;5.3493,-2.2974,1.6622;-5.8205,-1.2883,.5932;-.9908,2.5324,-.9175;-.058,.5214,-1.4008;3.1706,-.4092,-1.8031;1.2197,1.0046,-1.8696;2.3736,.3965,-1.1177;-2.305,.5965,-.5793;-1.0492,1.3185,-.9761;2.6242,.668,.2286;4.5377,-.7342,.1123;-3.5143,.9486,-1.1552;-2.3305,-.3813,.4021;3.7167,.1032,.8538;-4.7218,-.6392,.1989;-3.5098,-.982,.7906;-4.696,.3336,-.7954;4.2216,-.9629,-1.2167;5.7217,-1.3726,.7682;-6.9826,-.5264,.9376;1.238,2.0908,-1.7848;1.3412,.7563,-2.9243;-.2402,-.4647,-1.5104;3.9208,.3187,1.8952;4.828,-1.6061,-1.8422;-6.7203,.4425,1.3667;-7.5166,-1.1046,1.6891;-7.6362,-.3847,.0781; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2004 GEPOL Volume 2460.6238 GEPOL Surface-area 1334.3427 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1995.67453641 2683.77928107 -4679.45381749 -8088.99397006 3409.54015257 -0.03158700 -3985.25139555 1989.57685913 2.00306481 103.999983450882 103.999983450882 207.999966901765 -153.560194169508 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5958 -675.6201 -675.5476 -675.5230 -675.4924 -675.4654 -675.4493 -675.4057 -524.6603 -522.8860 -393.5648 -393.0103 -286.8314 -283.1783 -282.8874 -282.8689 -282.6413 -282.6058 -282.3290 -281.9782 -281.5973 -281.2575 -280.9814 -280.9459 -280.9198 -280.9162 -280.8431 -260.8669 -199.7068 -199.4667 -199.4534 -39.4252 -37.6160 -37.5886 -37.1941 -37.1737 -36.9203 -36.8205 -32.8582 -32.1261 -29.9819 -28.9050 -27.7632 -27.5417 -26.1910 -25.0515 -24.4361 -24.3490 -23.5918 -22.8337 -22.1892 -21.1544 -20.9707 -20.8401 -20.5636 -19.5397 -19.4011 -19.3759 -19.1568 -18.9903 -18.7598 -18.6845 -17.7390 -17.7255 -17.2872 -17.2032 -17.0994 -17.0473 -16.6448 -16.6102 -16.2688 -16.0171 -15.9822 -15.9200 -15.7700 -15.4741 -15.4065 -15.1140 -15.0525 -14.9912 -14.7795 -14.7583 -14.7172 -14.6183 -14.3387 -14.2741 -14.2185 -13.9095 -13.7696 -13.6131 -13.3978 -13.1825 -12.9532 -12.7383 -12.2774 -11.6645 -11.3194 -10.8836 -10.4466 -10.3653 -9.9916 -9.6024 -9.3491 -9.2108 0.4364 0.8113 0.9468 1.7186 2.2850 2.7684 3.0008 3.5730 4.1149 4.2929 4.4560 4.6693 4.7222 4.8385 5.0477 5.1157 5.4548 5.5268 5.6827 5.7473 5.8802 6.0178 6.2093 6.4268 6.5461 6.5948 6.6943 6.7832 7.2728 7.3163 7.4691 7.5698 7.8855 7.9538 8.0547 8.1674 8.2436 8.4117 8.5496 8.6653 8.8060 9.0169 9.0764 9.1601 9.2656 9.4015 9.4974 9.7019 9.8066 9.8872 9.9838 10.1235 10.2500 10.3250 10.5317 10.6308 10.7274 10.8362 10.9988 11.1224 11.2595 11.4273 11.4327 11.6348 11.7212 11.8312 12.0078 12.3008 12.3185 12.4032 12.5481 12.7122 12.7221 12.8446 13.0397 13.1412 13.2970 13.3623 13.4119 13.5210 13.7385 13.8459 13.9566 14.1039 14.1198 14.3705 14.4286 14.5774 14.6954 14.7360 14.8181 15.0668 15.1707 15.2950 15.3431 15.5715 15.7090 15.9463 16.0473 16.1778 16.3413 16.4298 16.6125 16.7723 16.8722 17.0101 17.2519 17.2970 17.5946 17.7339 18.1026 18.3035 18.3091 18.5978 18.7771 18.7973 18.9463 19.1092 19.1906 19.3539 19.4756 19.5127 19.7640 19.9226 20.0172 20.1380 20.2630 20.4062 20.5945 20.7817 20.8703 20.9308 21.1209 21.4805 21.5868 21.6781 21.7832 21.8254 21.9871 22.1686 22.3013 22.4812 22.5774 22.8587 23.0882 23.2852 23.3648 23.4792 23.7243 23.8704 23.9958 24.1369 24.4324 24.4856 24.5939 24.6665 24.7337 24.8752 25.1423 25.2488 25.3739 25.4922 25.6228 25.9609 25.9923 26.2334 26.3883 26.5763 26.7122 26.9141 27.0760 27.1264 27.3615 27.4559 27.6908 27.7985 28.0766 28.2072 28.4529 28.5101 28.7669 28.9018 28.9821 29.3084 29.4419 29.5109 29.6175 29.7986 30.1036 30.1851 30.3634 30.4508 30.6490 30.8113 31.2577 31.4810 31.6831 31.7681 32.0498 32.1824 32.3507 32.5755 32.7806 32.9810 33.1363 33.2429 33.4054 33.5170 33.7516 34.0722 34.1219 34.4392 34.6950 34.8465 35.0778 35.2085 35.4138 35.5317 35.6630 36.1691 36.2922 36.4994 36.5712 37.0538 37.6102 37.6950 37.8630 38.1964 38.3663 38.4011 38.7261 38.8435 39.1002 39.3833 39.5125 39.6551 39.7688 40.0233 40.2383 40.3555 40.5464 40.8211 40.8587 41.2201 41.4730 41.6803 42.0230 42.1346 42.2303 42.3278 42.3850 42.5291 42.7939 43.0445 43.2133 43.2498 44.0326 44.1264 44.2733 44.3600 44.8795 45.0537 45.1778 45.3001 45.6258 45.8470 46.0279 46.1367 46.2738 46.6290 46.7726 46.8617 47.2187 47.5999 47.9347 48.1811 48.4838 48.7647 49.2323 49.3421 49.6089 49.9209 50.2042 50.3289 50.3786 50.9437 51.1395 51.1581 51.3180 51.8260 51.9218 52.2177 52.5522 52.7082 52.8415 53.2357 53.3444 53.4595 53.6828 54.2212 54.2896 54.4508 55.0211 55.1673 55.3173 55.5362 55.5692 55.7123 55.9212 56.0004 56.2352 56.4566 56.5427 56.9136 57.2094 57.4035 57.5657 57.7944 58.1030 58.3640 58.7152 58.7201 59.2629 59.3259 59.6271 59.9788 60.2211 60.3011 60.3984 60.5576 60.8387 60.9579 61.3965 61.5123 61.6856 61.8758 62.0589 62.2427 62.4963 62.6352 62.7253 62.8709 63.1270 63.2701 63.4048 63.5665 63.7628 64.1370 64.2353 64.5461 65.0624 65.2767 65.8696 65.9900 66.2527 66.2792 66.4842 66.6641 66.8907 67.0402 67.1199 67.5109 67.6956 67.9007 68.6077 69.2406 69.5622 69.6440 70.0484 70.2574 70.4755 70.5854 70.9353 71.1677 71.2913 71.5231 71.8044 72.0699 72.2421 72.4171 72.7038 72.8352 72.9222 73.1851 73.3048 73.4324 74.0270 74.3161 74.5190 74.8518 75.0387 75.3356 76.1140 76.2343 76.4132 76.5010 76.7361 76.9683 77.3898 77.8869 78.1803 78.1938 78.4651 78.8551 78.8801 78.9407 79.2821 79.6633 79.7947 79.8242 79.8619 79.9329 80.2037 80.4458 80.5160 80.5952 80.8021 80.9203 81.1049 81.2978 81.3903 81.4889 81.7660 81.8849 82.0155 82.0792 82.2393 82.3117 82.6252 82.6298 82.8903 82.9635 83.0447 83.3569 83.4041 83.5717 83.8907 83.9606 83.9864 84.3597 84.5251 84.6291 84.7861 85.0274 85.0770 85.1796 85.4398 85.5465 85.7982 86.0324 86.3367 86.3873 86.5096 86.6758 86.8997 87.1675 87.3863 87.4698 87.7633 87.9826 88.1159 88.4002 88.5499 88.7498 88.8576 89.0070 89.3030 89.4612 89.6987 89.7457 89.8222 89.9384 90.0718 90.3633 90.5713 90.6670 90.7304 91.0166 91.2111 91.4585 91.5672 91.7460 91.8277 92.1598 92.4113 92.5570 92.6353 92.7819 93.0934 93.2828 93.4767 93.5373 93.6359 94.1107 94.3624 94.3938 94.4612 94.7067 95.1016 95.3482 95.4527 95.5699 95.7494 95.8583 96.0142 96.0918 96.3524 96.4520 96.5166 96.8442 96.9211 97.1553 97.2931 97.4359 97.8821 97.9509 98.0739 98.1908 98.3104 98.5825 98.8443 99.3602 99.4542 99.5579 99.9831 100.1928 100.3804 100.4304 100.7226 100.9584 101.1056 101.1677 101.5395 101.7086 101.7275 102.1673 102.3749 102.5206 102.7580 103.1336 103.4648 103.9399 104.3242 104.4036 104.5244 104.8992 105.0495 105.3998 105.5536 105.8864 105.9800 106.2981 106.4678 106.7380 107.0670 107.1625 107.4141 107.7209 107.9812 108.1533 108.3489 108.6052 108.8057 109.1105 109.5078 109.5903 109.7554 110.1659 110.3448 110.4464 110.6009 110.9263 111.1476 111.2401 111.4729 111.7258 111.8346 111.9946 112.2654 112.5860 112.6375 112.9948 113.1045 113.5326 113.5640 114.1664 114.5411 114.6353 114.9315 115.1069 115.1541 115.4935 115.9747 116.1450 116.2263 116.4080 116.5972 116.9268 116.9449 117.0615 117.1590 117.4941 117.8612 117.9648 118.1797 118.5439 118.7023 118.8958 119.4008 119.7048 119.9237 120.3645 120.7749 121.2014 121.4240 121.7053 122.0768 122.1945 122.3984 122.6129 122.9037 123.1861 123.4037 123.8785 124.3791 124.8208 125.0230 125.2105 125.4268 125.8111 126.3347 126.5695 126.6843 127.3788 128.2317 128.8149 129.5192 130.0655 130.3881 130.5182 131.1110 131.9138 132.2128 132.6321 133.3554 133.6668 133.8331 134.3262 134.4584 134.9244 135.3778 135.7190 136.0413 136.3155 136.5071 137.1722 137.3263 137.6605 138.1121 138.4727 138.8697 139.2622 139.5964 139.8202 140.1765 140.6349 140.9564 141.3148 141.4596 142.5002 143.2389 143.7062 144.0115 144.2928 144.6792 144.9240 145.4277 145.7277 145.9675 146.2707 147.3234 147.4584 147.8358 148.0122 148.3476 148.7137 149.4016 149.5743 149.9637 150.3368 150.9222 151.2189 151.4759 151.6693 152.0768 152.6130 153.1837 153.3847 153.6564 154.1243 154.9701 155.5575 155.6533 155.8764 156.2001 156.3762 156.7895 158.5898 159.9907 160.8221 161.3972 162.4381 163.2487 164.4230 165.9667 166.1302 167.5136 167.6991 170.2926 171.4900 171.7533 176.2881 177.3014 177.5389 177.9116 179.0008 181.6859 183.2475 184.8545 187.3044 187.6175 188.4157 188.5067 188.6832 188.8036 188.8652 188.8687 188.8746 188.9034 189.0744 189.0954 189.1055 189.2162 189.3217 189.3472 189.4935 189.4999 189.6118 189.9453 191.2313 191.2771 192.1429 192.3638 192.8962 193.0232 193.0787 193.7109 193.8784 194.4499 194.8515 195.2829 195.6305 196.0534 196.6648 197.3979 197.7269 198.0114 198.7700 200.1371 200.7662 201.4270 201.8442 202.7580 202.8353 202.9765 203.2663 204.9013 205.4745 206.5109 206.7557 207.3123 208.3026 209.2105 210.0271 213.3886 219.3939 223.0581 223.8802 224.7277 227.5627 227.7994 228.4213 228.5402 228.8574 229.0840 229.8989 230.5644 230.9847 232.6250 232.9133 233.0844 234.6574 235.5977 235.6021 238.6622 239.1381 239.5337 239.5767 240.8221 241.3934 241.7048 242.7241 243.7463 244.3046 244.4117 245.8411 246.9002 246.9456 247.2705 247.3466 247.8840 248.3558 249.8601 250.3424 251.6013 255.2847 295.5908 299.2477 313.0667 606.8342 618.8601 625.6906 627.3258 627.5172 629.0462 630.7985 631.9578 633.2793 638.3057 641.3484 642.7031 643.8632 645.0307 648.9889 717.1235 890.7450 901.4866 1199.5722 1208.4163 1556.6125 1558.3678 1559.2730 1561.4986 1562.3397 1565.8523 1567.3705 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H -0.058199 -0.190610 -0.195095 -0.193170 -0.199861 -0.175525 -0.177663 -0.176324 -0.333021 -0.478311 -0.179077 -0.340757 -0.064470 0.222782 -0.164423 0.391902 -0.011481 -0.063882 0.246111 0.235720 -0.101421 0.137973 0.133578 0.191571 0.022174 0.556586 -0.105565 0.135927 0.113295 0.182886 0.141669 0.135931 0.123452 0.121481 0.115814 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 17.0582 9.1906 9.1951 9.1932 9.1999 9.1755 9.1777 9.1763 8.3330 8.4783 7.1791 7.3408 6.0645 5.7772 6.1644 5.6081 6.0115 6.0639 5.7539 5.7643 6.1014 5.8620 5.8664 5.8084 5.9778 5.4434 6.1056 0.8641 0.8867 0.8171 0.8583 0.8641 0.8765 0.8785 0.8842 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0582 -0.1906 -0.1951 -0.1932 -0.1999 -0.1755 -0.1777 -0.1763 -0.3330 -0.4783 -0.1791 -0.3408 -0.0645 0.2228 -0.1644 0.3919 -0.0115 -0.0639 0.2461 0.2357 -0.1014 0.1380 0.1336 0.1916 0.0222 0.5566 -0.1056 0.1359 0.1133 0.1829 0.1417 0.1359 0.1235 0.1215 0.1158 1.2634 1.1148 1.1041 1.1045 1.0936 1.1309 1.1231 1.1190 2.0311 2.0294 3.1898 3.0875 3.8586 3.7348 3.5692 4.1358 4.0043 3.7140 3.9830 3.9550 4.0701 3.8485 4.0819 3.9221 4.0618 4.4237 3.8252 1.0205 1.0251 1.0026 1.0207 1.0122 0.9894 0.9930 0.9901 1.2634 1.1148 1.1041 1.1045 1.0936 1.1309 1.1231 1.1190 2.0311 2.0294 3.1898 3.0875 3.8586 3.7348 3.5692 4.1358 4.0043 3.7140 3.9830 3.9550 4.0701 3.8485 4.0819 3.9221 4.0618 4.4237 3.8252 1.0205 1.0251 1.0026 1.0207 1.0122 0.9894 0.9930 0.9901 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1082 1.0708 1.0431 1.0782 1.0010 1.1361 1.1320 1.1354 1.0448 0.8687 1.8906 0.8647 1.2864 0.9587 1.4540 1.5037 0.9341 1.0090 0.9849 1.2973 0.8932 1.3329 1.3421 1.4606 1.3927 1.3758 0.9839 1.4502 1.4537 0.9533 1.3503 1.3552 0.9820 0.9696 0.9804 0.9821 0 16 1 18 2 19 3 22 4 23 5 25 6 25 7 25 8 21 8 26 9 15 10 12 10 15 10 29 11 13 11 24 12 13 12 27 12 28 13 16 14 15 14 18 14 19 16 20 17 20 17 24 17 25 18 23 19 22 20 30 21 22 21 23 24 31 26 32 26 33 26 34 -0.016937356 -1995.691473769579 -16.29527 15.70002 -0.59525 2.22284 -3.29678 -1.07395 -6.41938 6.36246 -0.05692 1.22919 3.12436