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 Cl Cl O O N 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 1 1 2 2 3 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 5 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.5564,1.1869,.0208;5.6573,-1.1471,-.0264;-.8705,-1.2907,1.1205;-.4665,-3.4741,1.3523;-3.689,1.5117,-.5225;-4.3966,1.5948,-1.7989;-5.2683,2.8514,-1.8059;-2.8505,2.6672,-.2559;-4.4631,4.1135,-1.5206;-3.6715,3.9473,-.2304;-2.9895,.257,-.3219;-3.5028,1.5158,-3.0402;-2.9699,-.153,1.1478;-2.2714,-1.4701,1.3919;-.086,-2.3496,1.1303;1.3315,-2.013,.8358;1.7396,-.7062,.5913;2.2666,-3.0428,.8081;3.0706,-.4361,.3238;3.5951,-2.7727,.5419;4.0026,-1.4691,.3002;-5.0685,.7305,-1.833;-6.0449,2.7425,-1.0424;-5.7838,2.9312,-2.7664;-2.0331,2.7688,-.9903;-2.3645,2.532,.7131;-5.129,4.9771,-1.4531;-3.778,4.321,-2.3484;-3.0086,4.8009,-.0693;-4.3585,3.9135,.6209;-3.5111,-.5251,-.8814;-1.9654,.2873,-.7242;-2.816,2.359,-3.1263;-2.9032,.6035,-3.0469;-4.1152,1.5027,-3.9437;-2.5178,.622,1.7729;-3.9994,-.2673,1.4955;-2.6755,-2.2535,.7459;-2.3956,-1.7894,2.4291;1.0335,.1123,.6073;1.9631,-4.0641,.992;4.3189,-3.5759,.5209; 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 1264 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 967 ENuc 1891.3832736340 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 7.762e-06 Time for diagonalization 0.411 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 0.633 sec 17 17 8 8 7 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 1 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.5564,1.1869,.0208;5.6573,-1.1471,-.0264;-.8705,-1.2907,1.1205;-.4665,-3.4741,1.3523;-3.689,1.5117,-.5225;-4.3966,1.5948,-1.7989;-5.2683,2.8514,-1.8059;-2.8505,2.6672,-.2559;-4.4631,4.1135,-1.5206;-3.6715,3.9473,-.2304;-2.9895,.257,-.3219;-3.5028,1.5158,-3.0402;-2.9699,-.153,1.1478;-2.2714,-1.4701,1.3919;-.086,-2.3496,1.1303;1.3315,-2.013,.8358;1.7396,-.7062,.5913;2.2666,-3.0428,.8081;3.0706,-.4361,.3238;3.5951,-2.7727,.5419;4.0026,-1.4691,.3002;-5.0685,.7305,-1.833;-6.0449,2.7425,-1.0424;-5.7838,2.9312,-2.7664;-2.0331,2.7688,-.9903;-2.3645,2.532,.7131;-5.129,4.9771,-1.4531;-3.778,4.321,-2.3484;-3.0086,4.8009,-.0693;-4.3585,3.9135,.6209;-3.5111,-.5251,-.8814;-1.9654,.2873,-.7242;-2.816,2.359,-3.1263;-2.9032,.6035,-3.0469;-4.1152,1.5027,-3.9437;-2.5178,.622,1.7729;-3.9994,-.2673,1.4955;-2.6755,-2.2535,.7459;-2.3956,-1.7894,2.4291;1.0335,.1123,.6073;1.9631,-4.0641,.992;4.3189,-3.5759,.5209; 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" 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.5564,1.1869,.0208;5.6573,-1.1471,-.0264;-.8705,-1.2907,1.1205;-.4665,-3.4741,1.3523;-3.689,1.5117,-.5225;-4.3966,1.5948,-1.7989;-5.2683,2.8514,-1.8059;-2.8505,2.6672,-.2559;-4.4631,4.1135,-1.5206;-3.6715,3.9473,-.2304;-2.9895,.257,-.3219;-3.5028,1.5158,-3.0402;-2.9699,-.153,1.1478;-2.2714,-1.4701,1.3919;-.086,-2.3496,1.1303;1.3315,-2.013,.8358;1.7396,-.7062,.5913;2.2666,-3.0428,.8081;3.0706,-.4361,.3238;3.5951,-2.7727,.5419;4.0026,-1.4691,.3002;-5.0685,.7305,-1.833;-6.0449,2.7425,-1.0424;-5.7838,2.9312,-2.7664;-2.0331,2.7688,-.9903;-2.3645,2.532,.7131;-5.129,4.9771,-1.4531;-3.778,4.321,-2.3484;-3.0086,4.8009,-.0693;-4.3585,3.9135,.6209;-3.5111,-.5251,-.8814;-1.9654,.2873,-.7242;-2.816,2.359,-3.1263;-2.9032,.6035,-3.0469;-4.1152,1.5027,-3.9437;-2.5178,.622,1.7729;-3.9994,-.2673,1.4955;-2.6755,-2.2535,.7459;-2.3956,-1.7894,2.4291;1.0335,.1123,.6073;1.9631,-4.0641,.992;4.3189,-3.5759,.5209; 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 2428 GEPOL Volume 2395.4719 GEPOL Surface-area 1338.1017 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1748.08971408 1891.38327363 -3639.47298772 -6154.57627287 2515.10328515 -0.01727109 -3491.09977192 1743.01005784 2.00291430 87.000153599147 87.000153599147 174.000307198294 -123.681166212627 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6001 -2765.5497 -524.8137 -523.1913 -391.8728 -283.5556 -282.0404 -281.9426 -281.0978 -280.5956 -280.5217 -280.3551 -280.3191 -280.0524 -279.9298 -279.8006 -279.4086 -279.1329 -279.1252 -279.0947 -278.9092 -260.8717 -260.8203 -199.7105 -199.6601 -199.4734 -199.4568 -199.4197 -199.4075 -33.7929 -31.2315 -28.5921 -28.3423 -26.8816 -26.5568 -25.1253 -24.5026 -23.9337 -23.8455 -23.5393 -22.1779 -21.5711 -20.6656 -20.2855 -19.7742 -19.4062 -18.9477 -18.3596 -17.8611 -17.1868 -16.7689 -16.5894 -16.1858 -16.0108 -15.8048 -15.3615 -15.1297 -15.0138 -15.0015 -14.8148 -14.6570 -14.1342 -14.0068 -13.8308 -13.5792 -13.4539 -13.2628 -12.9746 -12.9313 -12.6834 -12.4522 -12.3205 -12.1791 -12.0603 -12.0102 -11.8453 -11.6504 -11.4699 -11.1634 -11.1580 -10.9054 -10.6532 -10.6210 -10.4767 -9.6900 -9.3103 -8.0858 0.2156 1.1218 2.3717 3.2083 3.3192 3.6021 3.6751 3.8434 4.0465 4.1559 4.4083 4.6137 4.6983 4.7223 4.9469 5.0091 5.2479 5.3704 5.4163 5.4964 5.6715 5.7459 5.8105 6.0652 6.1499 6.2216 6.4191 6.4979 6.5808 6.9424 7.0029 7.1513 7.2152 7.2812 7.4806 7.6469 7.7269 7.8244 7.9929 8.0709 8.1692 8.2793 8.3440 8.5061 8.6545 8.7633 8.7940 8.8097 8.9046 9.1021 9.3127 9.3838 9.4891 9.5374 9.7015 9.7623 9.9976 10.2180 10.3998 10.4849 10.6646 10.7064 10.8540 10.9686 11.1376 11.3342 11.4152 11.6234 11.6499 11.7738 11.8811 11.9762 12.0920 12.2205 12.2913 12.3776 12.6703 12.6916 12.8090 12.9493 13.1739 13.2498 13.3124 13.3845 13.4101 13.4869 13.5904 13.6823 13.7935 13.8518 14.0385 14.0657 14.1956 14.2622 14.3688 14.4402 14.5004 14.6289 14.6743 14.7149 14.8110 14.8483 15.1078 15.1132 15.2687 15.3250 15.3725 15.4622 15.6194 15.6748 15.7136 15.9457 16.1486 16.3136 16.5112 16.6598 16.7787 16.9255 16.9978 17.1728 17.2472 17.3326 17.4394 17.6772 17.7118 18.0860 18.1921 18.3469 18.4337 18.6696 18.7137 18.8543 18.8923 19.2277 19.5548 19.7086 19.8094 19.9195 20.1434 20.5305 20.7683 20.8160 21.1459 21.2145 21.3625 21.4840 21.7868 21.8827 22.0261 22.1194 22.3770 22.4776 22.7194 22.8708 23.1071 23.2250 23.4562 23.5762 23.7361 23.7755 23.9892 24.0530 24.1904 24.4628 24.5421 24.6376 25.0222 25.1393 25.2489 25.3505 25.5468 25.7836 25.9995 26.0343 26.1527 26.2955 26.6600 26.6752 26.8746 26.9238 27.1170 27.3445 27.6720 27.7194 27.8819 28.0923 28.2986 28.4146 28.4347 28.7326 29.1386 29.3991 29.6193 29.8412 29.9533 30.1339 30.2962 30.4068 30.5622 30.7742 30.9192 31.0317 31.1529 31.3334 31.4333 31.7017 31.9633 32.0304 32.0909 32.4303 32.4793 32.6276 32.7791 32.8159 33.0627 33.1446 33.3412 33.6360 33.8584 34.0131 34.1331 34.3330 34.5505 34.6325 34.8232 34.9060 34.9564 35.4832 35.5733 35.6580 35.7715 35.9404 35.9639 36.0703 36.3569 36.4353 36.6706 36.7197 36.9224 37.0889 37.4240 37.5379 37.6346 37.7791 38.2532 38.3782 38.4110 38.4899 38.5850 38.7131 38.9438 39.1912 39.3312 39.3635 39.6184 39.6938 40.0006 40.1687 40.3833 40.7141 40.8118 41.0021 41.0840 41.2436 41.3166 41.5736 41.6811 41.8696 42.0141 42.1352 42.6215 42.7624 42.9635 43.1014 43.1552 43.3398 43.4918 43.5498 43.6740 43.7834 43.8257 44.2844 44.2997 44.5217 44.7745 44.9408 45.1462 45.3352 45.4218 45.5215 45.6180 45.7833 46.0640 46.2020 46.3940 46.7312 46.8499 47.0493 47.1071 47.3323 47.5427 47.7695 47.9236 47.9433 48.2172 48.2915 48.6086 48.7611 48.9883 49.1169 49.6293 49.8219 50.0633 50.1900 50.3573 50.3761 50.4568 50.6277 50.7906 50.8769 51.0499 51.2244 51.3222 51.7827 52.0614 52.2356 52.3499 52.6017 52.6521 52.9865 53.1848 53.5911 53.8508 54.1429 54.4807 54.7403 55.0197 55.4020 55.4740 55.5125 56.0653 56.6218 56.9342 57.0664 57.3398 57.4597 57.6379 57.8586 57.9510 58.1743 58.5430 58.6527 59.1246 59.3356 59.3691 59.6150 59.7988 59.8692 60.0758 60.2312 60.7610 61.0364 61.3564 61.5121 61.6750 61.9552 62.0737 62.1981 62.5746 62.7299 62.9573 63.0378 63.3247 63.3857 63.7082 63.8024 63.9491 64.1763 64.2895 64.4192 64.5893 64.6629 65.0562 65.2945 65.3936 65.7820 66.1138 66.3347 66.8044 67.0430 67.2386 67.3982 67.6669 67.7052 68.1807 68.7097 68.9261 68.9531 69.9651 70.2019 70.2805 70.5790 70.7583 70.9511 71.1415 71.3716 71.9094 72.1269 72.6526 73.2553 73.4845 73.6953 73.9219 74.1109 74.3899 74.7686 74.8493 75.0493 75.1751 75.5403 75.6656 75.7309 76.0438 76.2509 76.6229 77.0036 77.2590 77.4816 77.7450 77.8127 78.0351 78.2170 78.3486 78.5105 78.5954 78.9296 79.1363 79.2763 79.4027 79.6237 79.7687 79.8186 80.0012 80.1024 80.3683 80.5887 80.8131 80.8883 81.1279 81.5299 81.5966 81.7160 81.7906 82.0296 82.1641 82.2701 82.4130 82.5061 82.6511 82.8693 82.9809 83.0801 83.2341 83.4380 83.6467 83.7129 84.0767 84.3578 84.3822 84.4824 84.9400 85.0800 85.2271 85.3364 85.4930 85.7112 85.9363 86.0506 86.2356 86.3873 86.5813 86.7975 86.8992 87.1634 87.3081 87.5460 87.9180 88.0209 88.1353 88.2114 88.3504 88.4825 88.6974 88.8465 88.8871 89.0020 89.1069 89.1752 89.2563 89.3445 89.4521 89.6012 89.8960 90.0261 90.1569 90.2626 90.3603 90.5249 90.6643 90.8995 90.9515 91.1956 91.3669 91.4233 91.7167 91.8472 91.9647 92.0463 92.2451 92.3972 92.4223 92.8244 92.9797 93.1649 93.2931 93.4854 93.8113 94.0177 94.2157 94.3819 94.4517 94.7114 94.8779 95.0803 95.1933 95.3794 95.4946 95.9579 96.0936 96.2254 96.3171 96.5074 96.7447 97.1250 97.1573 97.3293 97.3833 97.8420 97.8746 97.9058 98.1617 98.4387 98.5785 98.7296 98.8789 99.0726 99.1518 99.4108 99.7230 99.7860 100.2504 100.4317 100.6607 100.7904 101.0975 101.1420 101.3103 101.5044 101.7691 101.8427 101.9220 102.3779 102.5681 102.6345 102.8710 103.1741 103.2265 103.3099 103.8019 103.8182 104.0436 104.1174 104.2771 104.5101 104.6947 104.7831 105.1001 105.2145 105.3922 105.7374 105.8355 106.0134 106.1007 106.3891 106.4064 106.5594 106.9018 107.4661 107.6392 107.7288 107.8151 108.0653 108.3611 108.5022 108.9112 109.0301 109.0811 109.3152 109.3972 109.8318 109.9884 110.1344 110.5104 110.5551 110.9394 110.9443 111.1339 111.2488 111.4321 111.5169 111.6789 111.9626 112.1431 112.2802 112.3714 112.6087 113.0576 113.1885 113.2424 113.5436 113.7065 113.9665 114.1270 114.4139 114.5810 114.6056 114.7452 115.3462 115.3985 115.5506 115.6713 115.7773 115.8178 115.9901 116.3633 116.5638 116.6448 116.8467 117.0528 117.1980 117.4202 117.6413 117.7483 117.8819 118.1011 118.2655 118.3811 118.5715 118.7075 118.7350 119.0193 119.0426 119.2533 119.5204 119.7896 119.9832 120.1292 120.2946 120.6006 120.6538 120.8075 121.0184 121.2435 121.3710 121.6461 121.8072 122.0920 122.1667 122.4594 122.7128 122.9244 123.0513 123.4305 123.7071 124.1121 124.4474 124.5624 124.8021 124.9478 125.2577 125.3793 125.5365 125.9322 126.4069 126.6848 126.8784 127.1834 127.3527 127.7076 128.1636 128.4135 128.7416 128.8396 129.2164 129.3569 129.9595 130.1992 130.4322 130.7418 130.9860 131.2388 131.7184 131.8226 132.0936 132.2661 132.6103 132.6664 133.1680 133.3071 133.4444 133.8059 133.8668 133.9985 134.3248 134.6610 134.8973 135.2320 135.3268 135.5431 135.7182 135.8507 136.2551 136.7261 137.0047 137.2011 137.5601 137.7959 137.9271 137.9923 138.5696 138.8244 139.2973 139.3718 139.8826 140.1579 140.6225 140.8661 141.0020 141.1960 141.8705 142.1780 142.6386 142.8223 142.9456 143.3886 143.6231 143.9914 144.6671 144.9713 145.4330 145.9834 146.1838 146.5486 146.8300 147.0991 147.4221 147.9243 148.1459 148.4043 148.8307 149.2998 149.3690 149.4911 149.6073 149.6668 150.0120 150.4942 150.7181 151.0422 151.3905 151.6652 152.0972 152.4566 152.6065 152.6749 152.7819 153.1668 153.3369 153.4213 153.5833 153.7963 154.1176 154.4987 154.6022 154.7009 155.0901 155.2174 155.3294 156.0073 156.0409 156.2699 156.4288 156.6737 157.0024 157.4978 157.8748 158.1802 158.6210 159.1745 159.5465 159.8799 160.2366 160.3491 160.6082 160.7778 161.2810 161.4654 162.2533 162.3732 163.2815 164.3310 165.0658 166.7780 167.3102 168.5765 169.3102 171.5669 172.0860 173.1509 174.6020 175.8349 178.5518 179.3320 181.6766 186.5057 187.5623 188.0237 192.6606 193.9906 195.7393 199.3709 206.4518 207.6915 220.9783 221.7250 221.9490 222.6950 223.6917 224.0303 226.2004 227.7442 228.4567 230.8922 294.2663 295.1548 297.0807 297.8762 310.7731 314.1990 610.9610 624.2060 626.5751 634.2180 635.1994 636.0736 637.9320 640.2154 641.1551 642.1652 642.7411 643.2023 643.6840 644.0846 649.1725 653.1677 707.4047 721.3461 902.5892 1198.0053 1210.8795 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 Cl Cl O O N 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 -0.059780 -0.055199 -0.273123 -0.458624 -0.197999 0.094340 -0.158603 -0.123302 -0.127803 -0.139244 -0.104520 -0.326755 -0.096939 -0.022859 0.525539 -0.003985 -0.170472 -0.164293 0.063936 -0.122155 0.041140 0.058218 0.068808 0.073339 0.079983 0.094778 0.074875 0.072570 0.071949 0.059775 0.087894 0.082082 0.085855 0.092022 0.093912 0.073118 0.065221 0.100287 0.121512 0.133913 0.146015 0.144571 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 Cl Cl O O N 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 17.0598 17.0552 8.2731 8.4586 7.1980 5.9057 6.1586 6.1233 6.1278 6.1392 6.1045 6.3268 6.0969 6.0229 5.4745 6.0040 6.1705 6.1643 5.9361 6.1222 5.9589 0.9418 0.9312 0.9267 0.9200 0.9052 0.9251 0.9274 0.9281 0.9402 0.9121 0.9179 0.9141 0.9080 0.9061 0.9269 0.9348 0.8997 0.8785 0.8661 0.8540 0.8554 17.0000 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 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 -0.0598 -0.0552 -0.2731 -0.4586 -0.1980 0.0943 -0.1586 -0.1233 -0.1278 -0.1392 -0.1045 -0.3268 -0.0969 -0.0229 0.5255 -0.0040 -0.1705 -0.1643 0.0639 -0.1222 0.0411 0.0582 0.0688 0.0733 0.0800 0.0948 0.0749 0.0726 0.0719 0.0598 0.0879 0.0821 0.0859 0.0920 0.0939 0.0731 0.0652 0.1003 0.1215 0.1339 0.1460 0.1446 1.2583 1.2648 2.1463 2.0549 2.9259 3.9589 3.9012 3.9308 3.8613 3.9250 3.8932 3.9328 3.9040 3.8713 4.0693 3.6516 4.0896 4.0535 3.9536 3.9910 3.9681 1.0044 1.0225 1.0132 1.0032 0.9975 1.0130 1.0072 1.0159 1.0200 1.0022 1.0046 0.9982 1.0030 1.0089 1.0238 1.0297 1.0030 1.0005 1.0325 1.0212 1.0068 1.2583 1.2648 2.1463 2.0549 2.9259 3.9589 3.9012 3.9308 3.8613 3.9250 3.8932 3.9328 3.9040 3.8713 4.0693 3.6516 4.0896 4.0535 3.9536 3.9910 3.9681 1.0044 1.0225 1.0132 1.0032 0.9975 1.0130 1.0072 1.0159 1.0200 1.0022 1.0046 0.9982 1.0030 1.0089 1.0238 1.0297 1.0030 1.0005 1.0325 1.0212 1.0068 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1155 1.1156 0.8365 1.2347 1.9053 1.0230 0.9217 0.9503 0.9403 0.9291 0.9959 0.9306 1.0104 1.0124 0.9482 0.9955 0.9939 0.9275 1.0113 1.0112 1.0109 1.0131 0.9235 0.9857 1.0063 0.9887 0.9939 0.9970 0.9699 1.0097 0.9986 0.9883 0.9825 0.9549 1.4058 1.3748 1.4338 0.9606 1.4841 0.9643 1.3221 1.3812 0.9705 0 18 1 20 2 13 2 14 3 14 4 5 4 7 4 10 5 6 5 11 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 9 8 26 8 27 9 28 9 29 10 12 10 30 10 31 11 32 11 33 11 34 12 13 12 35 12 36 13 37 13 38 14 15 15 16 15 17 16 18 16 39 17 19 17 40 18 20 19 20 19 41 -0.018986881 -1748.108700963551 -65.93536 65.28413 -0.65123 21.22354 -20.87821 0.34534 -11.35790 11.11969 -0.23821 0.77466 1.96902