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:3.4597,-3.3631,1.0042;5.318,-.9728,1.8514;-.4438,-.9618,-1.4172;-.0613,1.2463,-1.4497;-3.47,1.0427,-.4472;-3.0627,2.1448,.4236;-3.3699,3.4735,-.2682;-4.8779,1.0826,-.8018;-4.8334,3.5854,-.6776;-5.2313,2.3783,-1.5155;-3.0514,-.261,.029;-3.6407,2.0934,1.8412;-2.8224,-1.2613,-1.1008;-1.7249,-.8757,-2.0687;.2523,.1224,-1.1398;1.5026,-.1893,-.3947;1.8612,-1.4941,-.0739;2.3274,.8637,-.0113;3.0342,-1.7403,.6188;3.4968,.6183,.6823;3.8569,-.6835,.9971;-1.9747,2.0729,.5216;-2.7406,3.5565,-1.1598;-3.0888,4.2988,.3909;-5.5325,.957,.0775;-5.1002,.2403,-1.4606;-4.999,4.5108,-1.2344;-5.4722,3.6449,.2093;-6.3018,2.391,-1.7336;-4.7105,2.4107,-2.4774;-2.1225,-.1441,.595;-3.7723,-.6991,.737;-3.366,1.1695,2.3535;-3.2441,2.9179,2.4368;-4.7286,2.17,1.8665;-2.6048,-2.2422,-.6695;-3.7356,-1.392,-1.6872;-1.8867,.1205,-2.4772;-1.6785,-1.5819,-2.8975;1.2365,-2.3296,-.3568;2.0616,1.8844,-.2495;4.1344,1.4397,.9792; 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 1941.5895791326 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 8.069e-06 Time for diagonalization 0.408 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.628 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:3.4597,-3.3631,1.0042;5.318,-.9728,1.8514;-.4438,-.9618,-1.4172;-.0613,1.2463,-1.4497;-3.47,1.0427,-.4472;-3.0627,2.1448,.4236;-3.3699,3.4735,-.2682;-4.8779,1.0826,-.8018;-4.8334,3.5854,-.6776;-5.2313,2.3783,-1.5155;-3.0514,-.261,.029;-3.6407,2.0934,1.8412;-2.8224,-1.2613,-1.1008;-1.7249,-.8757,-2.0687;.2523,.1224,-1.1398;1.5026,-.1893,-.3947;1.8612,-1.4941,-.0739;2.3274,.8637,-.0113;3.0342,-1.7403,.6188;3.4968,.6183,.6823;3.8569,-.6835,.9971;-1.9747,2.0729,.5216;-2.7406,3.5565,-1.1598;-3.0888,4.2988,.3909;-5.5325,.957,.0775;-5.1002,.2403,-1.4606;-4.999,4.5108,-1.2344;-5.4722,3.6449,.2093;-6.3018,2.391,-1.7336;-4.7105,2.4107,-2.4774;-2.1225,-.1441,.595;-3.7723,-.6991,.737;-3.366,1.1695,2.3535;-3.2441,2.9179,2.4368;-4.7286,2.17,1.8665;-2.6048,-2.2422,-.6695;-3.7356,-1.392,-1.6872;-1.8867,.1205,-2.4772;-1.6785,-1.5819,-2.8975;1.2365,-2.3296,-.3568;2.0616,1.8844,-.2495;4.1344,1.4397,.9792; 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:3.4597,-3.3631,1.0042;5.318,-.9728,1.8514;-.4438,-.9618,-1.4172;-.0613,1.2463,-1.4497;-3.47,1.0427,-.4472;-3.0627,2.1448,.4236;-3.3699,3.4735,-.2682;-4.8779,1.0826,-.8018;-4.8334,3.5854,-.6776;-5.2313,2.3783,-1.5155;-3.0514,-.261,.029;-3.6407,2.0934,1.8412;-2.8224,-1.2613,-1.1008;-1.7249,-.8757,-2.0687;.2523,.1224,-1.1398;1.5026,-.1893,-.3947;1.8612,-1.4941,-.0739;2.3274,.8637,-.0113;3.0342,-1.7403,.6188;3.4968,.6183,.6823;3.8569,-.6835,.9971;-1.9747,2.0729,.5216;-2.7406,3.5565,-1.1598;-3.0888,4.2988,.3909;-5.5325,.957,.0775;-5.1002,.2403,-1.4606;-4.999,4.5108,-1.2344;-5.4722,3.6449,.2093;-6.3018,2.391,-1.7336;-4.7105,2.4107,-2.4774;-2.1225,-.1441,.595;-3.7723,-.6991,.737;-3.366,1.1695,2.3535;-3.2441,2.9179,2.4368;-4.7286,2.17,1.8665;-2.6048,-2.2422,-.6695;-3.7356,-1.392,-1.6872;-1.8867,.1205,-2.4772;-1.6785,-1.5819,-2.8975;1.2365,-2.3296,-.3568;2.0616,1.8844,-.2495;4.1344,1.4397,.9792; 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 2423 GEPOL Volume 2394.3038 GEPOL Surface-area 1331.4618 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1748.08834161 1941.58957913 -3689.67792075 -6255.75356662 2566.07564587 -0.01744485 -3491.09495206 1743.00661045 2.00291550 87.000205404619 87.000205404619 174.000410809239 -123.683341635723 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 -2765.5954 -2765.5449 -524.7620 -523.1511 -391.8615 -283.5651 -282.0323 -281.9362 -280.9795 -280.5826 -280.5057 -280.3444 -280.3079 -280.0197 -279.9390 -279.7915 -279.4087 -279.1179 -279.1122 -279.0670 -278.8918 -260.8671 -260.8153 -199.7057 -199.6550 -199.4689 -199.4523 -199.4146 -199.4025 -33.7082 -31.2159 -28.5822 -28.3306 -26.8765 -26.5398 -25.0785 -24.4516 -23.9161 -23.8030 -23.5193 -22.2494 -21.6278 -20.6556 -20.3034 -19.8050 -19.4232 -18.9076 -18.1463 -17.8738 -17.1275 -16.7713 -16.4152 -16.2074 -16.1566 -15.6841 -15.4035 -15.1850 -14.9443 -14.9110 -14.8064 -14.5101 -14.2788 -13.9858 -13.8183 -13.6825 -13.4345 -13.2452 -12.9292 -12.8698 -12.6446 -12.4578 -12.4458 -12.1665 -12.0261 -11.8695 -11.8130 -11.6248 -11.5417 -11.1610 -11.0244 -10.8312 -10.6371 -10.6035 -10.4712 -9.6806 -9.3034 -8.0771 0.2286 1.1320 2.3824 3.1374 3.3377 3.6494 3.7150 3.8247 4.0674 4.4352 4.4604 4.5841 4.6596 4.7395 4.9008 5.0003 5.1115 5.3431 5.4823 5.4994 5.6777 5.7306 5.8563 6.0479 6.2273 6.2998 6.4509 6.5793 6.7458 6.9403 7.0386 7.1209 7.2862 7.3193 7.3968 7.6409 7.7071 7.7766 7.9153 8.1095 8.2711 8.3108 8.5047 8.5499 8.6282 8.6937 8.7803 8.8756 9.0479 9.1070 9.2905 9.3450 9.4140 9.4542 9.8613 10.0143 10.0957 10.2002 10.3036 10.4519 10.6285 10.7475 10.9212 11.2145 11.3433 11.4365 11.4969 11.5865 11.6533 11.8347 11.9133 11.9961 12.1395 12.2719 12.5028 12.5422 12.5800 12.7035 12.8998 13.1262 13.2300 13.2631 13.3595 13.4504 13.5715 13.5952 13.6081 13.7446 13.9103 14.0011 14.1030 14.1886 14.3388 14.3798 14.4377 14.5290 14.5702 14.6201 14.6980 14.7159 14.9213 15.0103 15.1081 15.1346 15.2661 15.3149 15.4773 15.5920 15.6958 15.8301 16.0020 16.0261 16.1819 16.2578 16.5428 16.5792 16.7385 16.9809 17.0802 17.2643 17.3791 17.4907 17.5170 17.7134 17.9478 18.0371 18.2635 18.4603 18.5653 18.6786 18.7868 19.0013 19.1737 19.2503 19.6124 19.9624 20.0634 20.5069 20.5992 20.8874 21.0722 21.1496 21.2092 21.4303 21.5978 21.8108 21.9244 21.9802 22.2613 22.3760 22.5930 22.6572 22.8678 23.1199 23.2369 23.3084 23.4123 23.4381 23.6941 23.9507 24.0446 24.2019 24.3937 24.4709 24.5190 25.0565 25.1540 25.2225 25.3176 25.4801 25.7309 25.8518 26.0047 26.1830 26.4255 26.5617 26.5865 26.7984 27.0145 27.3952 27.4612 27.8288 27.8506 28.0891 28.2245 28.3173 28.6586 28.9966 29.1589 29.3821 29.4133 29.6836 29.9081 30.0936 30.2584 30.3355 30.5701 30.6644 30.8598 30.9784 31.0546 31.1981 31.3101 31.5889 31.7046 31.9028 31.9960 32.1660 32.3188 32.4666 32.5726 32.7773 32.9049 33.1200 33.1502 33.4027 33.6791 33.8608 33.9669 34.3077 34.3348 34.5795 34.6211 34.7534 34.8411 34.9614 35.3033 35.3805 35.5589 35.8264 35.9155 35.9881 36.0635 36.2880 36.4788 36.6604 36.7731 36.8387 36.9720 37.1197 37.3967 37.5920 37.8330 37.8777 38.0972 38.2264 38.4378 38.6802 38.7705 38.9534 39.2884 39.3389 39.3802 39.4839 39.7534 39.8160 39.9745 40.2569 40.3701 40.5566 40.9708 41.1394 41.3118 41.4180 41.5746 41.8841 42.0698 42.2728 42.5975 42.6631 42.8882 42.9397 43.1004 43.1199 43.4934 43.5438 43.7333 43.8983 44.0812 44.2595 44.3002 44.4814 44.7496 44.8542 44.9071 45.2094 45.3147 45.4526 45.6166 45.8697 46.0422 46.1738 46.3522 46.6282 46.7320 46.8746 46.9758 47.2571 47.3517 47.5790 47.6397 47.7502 47.9439 48.0487 48.4572 48.7495 48.9093 49.2595 49.3591 49.5139 49.7962 49.8372 50.0856 50.1957 50.3278 50.3783 50.6205 50.8043 50.8819 50.9908 51.1809 51.3973 51.5698 51.6187 52.2304 52.4006 52.5843 52.7149 52.9947 53.1245 53.3688 53.8031 53.9632 54.4468 54.8926 55.1701 55.3481 55.5427 55.7542 56.3240 56.6347 56.9887 57.1925 57.4215 57.6771 57.7662 58.1559 58.2156 58.3816 58.5626 58.9061 59.1321 59.2065 59.3632 59.4469 59.7224 59.8204 59.8883 60.0691 60.4284 60.8359 61.1230 61.4469 61.4784 61.7375 62.1538 62.2669 62.5837 62.8670 63.1239 63.2189 63.3003 63.3491 63.4032 63.6494 63.8451 63.9994 64.1447 64.4054 64.5811 64.7841 64.9022 65.0837 65.2944 65.5769 65.9477 66.5612 66.8750 67.0787 67.3781 67.4508 67.6332 68.2700 68.4445 68.6585 68.8535 69.0785 69.2774 69.6852 70.1897 70.5440 70.6365 70.8424 71.1808 71.3179 71.5078 71.8463 72.0086 72.3942 72.7437 73.1625 73.5451 73.8163 74.0355 74.4792 74.6464 74.8564 75.1550 75.3757 75.3875 75.6307 75.8343 76.0003 76.3503 76.5098 76.7746 77.3627 77.5235 77.5811 77.8410 78.2071 78.2557 78.5537 78.7895 78.8822 78.9157 79.2756 79.3521 79.6552 79.7307 79.9859 80.1799 80.3159 80.5417 80.6595 80.7295 80.9657 81.1682 81.3141 81.5263 81.6706 81.7930 81.8627 82.1098 82.2545 82.4965 82.5446 82.7443 82.9526 83.0453 83.2392 83.5348 83.5844 83.7794 83.9681 84.0781 84.3193 84.4771 84.6744 84.8708 85.0864 85.2643 85.4294 85.5562 85.6539 85.8718 85.9003 86.2650 86.3749 86.5451 86.8052 86.8714 87.2299 87.5378 87.6273 87.8816 87.9417 88.0063 88.1589 88.3072 88.5103 88.5859 88.6342 88.9332 89.0650 89.1047 89.3293 89.3616 89.4682 89.5490 89.6528 89.7453 90.0028 90.1387 90.2266 90.3585 90.5722 90.8730 90.9823 91.2762 91.4156 91.5749 91.6774 91.7295 91.8684 92.1920 92.2881 92.3443 92.5081 92.6660 92.8641 93.0578 93.2256 93.4658 93.6200 93.7494 93.9385 94.0907 94.1218 94.5089 94.9241 95.0156 95.2379 95.4560 95.6067 95.9245 96.0574 96.1099 96.1934 96.4614 96.8311 96.8968 96.9619 97.1116 97.3236 97.3971 97.4787 97.7657 97.9743 98.0114 98.1223 98.6306 98.6955 98.9626 99.0580 99.2072 99.4227 99.7108 99.7310 100.0135 100.1539 100.5837 100.7526 100.8963 101.2673 101.3530 101.5209 101.7768 101.9008 102.2329 102.4695 102.5400 102.7757 102.9393 103.0894 103.2049 103.5288 103.6345 103.6692 103.8700 104.0648 104.3554 104.4186 104.5555 104.8100 104.9070 105.2047 105.3083 105.3658 105.8097 106.0035 106.1092 106.1951 106.3005 106.5035 106.7317 106.9368 107.3888 107.6158 107.7132 107.8814 107.9757 108.2154 108.6325 108.7321 108.9663 109.1066 109.2988 109.4669 109.8267 110.0575 110.2694 110.5046 110.6101 110.7499 110.9418 111.0714 111.2236 111.5183 111.5515 111.7080 112.0467 112.2990 112.4343 112.7267 112.9491 113.1315 113.3511 113.4347 113.5980 114.0217 114.1187 114.3168 114.4667 114.6834 114.9064 115.0603 115.2117 115.3655 115.6675 115.7565 115.8680 115.9277 116.1561 116.3330 116.4270 116.7011 117.0704 117.1868 117.3059 117.4137 117.5357 117.7449 117.9137 117.9893 118.2396 118.4317 118.5549 118.7550 118.8329 119.0231 119.5047 119.5480 119.7060 119.8152 119.8365 119.9684 120.2756 120.6585 121.0115 121.0326 121.1124 121.3000 121.4470 121.6655 121.9252 122.1219 122.2644 122.5582 122.7332 123.2091 123.4116 123.4707 123.8630 124.1815 124.4604 124.7262 124.9152 125.2232 125.3809 125.4450 125.7982 126.1012 126.4288 126.4719 126.9875 127.3101 127.6021 127.7639 127.9825 128.5094 128.9536 129.1981 129.2974 129.8675 130.0416 130.5346 130.8952 130.9566 131.1598 131.4900 131.7239 131.9097 132.3921 132.6312 132.8664 133.0141 133.1062 133.4586 133.5394 133.7150 133.8890 134.0037 134.3864 134.7138 134.9568 135.2906 135.3532 135.5394 135.8134 136.0456 136.4220 136.8650 136.9304 137.0772 137.4397 137.6395 137.9582 138.0591 138.3218 138.8681 139.3032 139.6273 140.1273 140.2415 140.7846 141.0946 141.1789 141.4386 141.7929 142.4270 142.5762 142.6977 143.1659 143.7761 143.8390 144.3678 144.5395 144.8221 145.1906 145.6822 145.9353 146.8118 147.0050 147.3486 147.7650 147.8946 147.9946 148.7440 148.7909 149.1312 149.2935 149.5633 149.8864 149.9531 150.3690 150.5446 151.1783 151.2474 151.4260 151.8472 152.0990 152.3744 152.4935 152.7977 152.9476 153.1658 153.3043 153.4138 153.5203 153.6715 154.2246 154.4613 154.5892 155.0354 155.1367 155.2566 155.3683 155.8271 156.1445 156.3807 156.8158 157.2281 157.3071 157.5231 158.1795 158.4973 158.7957 159.1598 159.4662 159.7621 160.3025 160.4051 160.5619 160.8645 161.3788 161.6945 162.4621 162.6104 163.5319 164.2076 164.7978 165.3102 168.3228 169.4338 169.9663 171.4238 172.2401 173.1828 174.3324 176.9038 178.9256 180.7086 182.5959 184.4011 187.9765 188.6862 194.1150 194.5543 196.3472 198.4656 205.8608 207.9843 220.9831 221.7249 221.9754 222.7109 223.6844 224.0229 226.2156 227.7345 228.4433 230.8713 294.2868 295.1597 297.0744 297.8802 310.7841 314.1962 611.1186 624.1736 626.6126 634.2551 635.5803 636.3092 638.4793 641.0033 641.4803 642.1493 642.5924 643.0852 643.6580 644.2955 649.2566 652.9355 707.4385 721.3137 902.7123 1199.6439 1211.3869 -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 -0.060710 -0.055428 -0.277018 -0.456359 -0.189545 0.092577 -0.157880 -0.133397 -0.122919 -0.141167 -0.118382 -0.329200 -0.110711 0.004469 0.514629 -0.004121 -0.167911 -0.168998 0.066234 -0.119871 0.038819 0.049165 0.070084 0.073738 0.079331 0.092381 0.074671 0.072080 0.072673 0.060966 0.094926 0.092957 0.092659 0.095079 0.086271 0.082305 0.072481 0.091832 0.118567 0.133663 0.145698 0.145362 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 17.0607 17.0554 8.2770 8.4564 7.1895 5.9074 6.1579 6.1334 6.1229 6.1412 6.1184 6.3292 6.1107 5.9955 5.4854 6.0041 6.1679 6.1690 5.9338 6.1199 5.9612 0.9508 0.9299 0.9263 0.9207 0.9076 0.9253 0.9279 0.9273 0.9390 0.9051 0.9070 0.9073 0.9049 0.9137 0.9177 0.9275 0.9082 0.8814 0.8663 0.8543 0.8546 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 -0.0607 -0.0554 -0.2770 -0.4564 -0.1895 0.0926 -0.1579 -0.1334 -0.1229 -0.1412 -0.1184 -0.3292 -0.1107 0.0045 0.5146 -0.0041 -0.1679 -0.1690 0.0662 -0.1199 0.0388 0.0492 0.0701 0.0737 0.0793 0.0924 0.0747 0.0721 0.0727 0.0610 0.0949 0.0930 0.0927 0.0951 0.0863 0.0823 0.0725 0.0918 0.1186 0.1337 0.1457 0.1454 1.2565 1.2645 2.1419 2.0511 2.8450 3.9286 3.9170 3.9615 3.8553 3.9248 3.8942 3.9480 3.8923 3.8055 4.0793 3.6428 4.0915 4.0553 3.9475 3.9883 3.9695 1.0121 1.0215 1.0132 1.0025 0.9997 1.0134 1.0074 1.0153 1.0183 0.9944 1.0045 1.0025 1.0081 0.9988 1.0216 1.0178 1.0468 1.0007 1.0388 1.0212 1.0064 1.2565 1.2645 2.1419 2.0511 2.8450 3.9286 3.9170 3.9615 3.8553 3.9248 3.8942 3.9480 3.8923 3.8055 4.0793 3.6428 4.0915 4.0553 3.9475 3.9883 3.9695 1.0121 1.0215 1.0132 1.0025 0.9997 1.0134 1.0074 1.0153 1.0183 0.9944 1.0045 1.0025 1.0081 0.9988 1.0216 1.0178 1.0468 1.0007 1.0388 1.0212 1.0064 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1134 1.1154 0.8307 1.2277 1.9044 0.9888 0.9336 0.8972 0.9412 0.9317 1.0015 0.9287 1.0084 1.0148 0.9512 0.9960 0.9935 0.9263 1.0112 1.0115 1.0111 1.0129 0.9486 0.9983 0.9905 0.9942 0.9978 0.9906 0.9501 1.0079 0.9987 0.9922 0.9884 0.9497 1.4107 1.3706 1.4307 0.9558 1.4828 0.9649 1.3243 1.3815 0.9697 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 -0.020961938 -1748.109303553214 -67.68807 66.62363 -1.06443 29.16880 -29.44225 -0.27345 -9.79329 9.85714 0.06385 1.10085 2.79814