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 Cl Cl 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 H H H H H H H H H H 1 1 2 2 3 3 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 5 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.5034,-2.3516,-1.7736;4.0378,2.2885,-.8076;.3819,-1.9899,.8207;-1.8083,.0114,2.673;-1.8565,-.4473,.457;-1.1627,2.8169,.8128;-2.5723,.744,.0223;-2.5691,.7465,-1.5353;-3.9823,.8243,.608;-3.0332,2.0699,-2.1286;-3.3985,-.4011,-2.1036;-1.4548,-.6632,1.7216;-.511,-1.8525,1.9163;-1.7873,1.9115,.4787;-1.2846,-3.1502,2.0297;1.2221,-.9779,.5277;1.8468,-1.0285,-.721;1.4966,.1031,1.3583;2.7186,-.039,-1.1339;2.3602,1.1089,.9501;2.9646,1.0332,-.2905;-1.5246,.5976,-1.8324;-1.4612,-1.0225,-.2739;-4.5249,1.6701,.189;-4.5296,-.0874,.376;-3.9625,.9428,1.6873;-4.0769,2.2829,-1.8951;-2.4305,2.9152,-1.7964;-2.9488,2.0247,-3.2146;-4.4646,-.2546,-1.9276;-3.2519,-.4489,-3.183;-3.1232,-1.3768,-1.7009;.0391,-1.6771,2.846;-1.992,-3.0863,2.8558;-.6065,-3.9783,2.2346;-1.8407,-3.3703,1.1182;1.0511,.1887,2.3398;3.1885,-.1023,-2.1056;2.5518,1.9429,1.6108; 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 1231 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 925 ENuc 2033.5854587786 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 7.596e-06 Time for diagonalization 0.367 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.565 sec 17 17 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 1 1 1 1 1 1 1 1 1 1 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.5034,-2.3516,-1.7736;4.0378,2.2885,-.8076;.3819,-1.9899,.8207;-1.8083,.0114,2.673;-1.8565,-.4473,.457;-1.1627,2.8169,.8128;-2.5723,.744,.0223;-2.5691,.7465,-1.5353;-3.9823,.8243,.608;-3.0332,2.0699,-2.1286;-3.3985,-.4011,-2.1036;-1.4548,-.6632,1.7216;-.511,-1.8525,1.9163;-1.7873,1.9115,.4787;-1.2846,-3.1502,2.0297;1.2221,-.9779,.5277;1.8468,-1.0285,-.721;1.4966,.1031,1.3583;2.7186,-.039,-1.1339;2.3602,1.1089,.9501;2.9646,1.0332,-.2905;-1.5246,.5976,-1.8324;-1.4612,-1.0225,-.2739;-4.5249,1.6701,.189;-4.5296,-.0874,.376;-3.9625,.9428,1.6873;-4.0769,2.2829,-1.8951;-2.4305,2.9152,-1.7964;-2.9488,2.0247,-3.2146;-4.4646,-.2546,-1.9276;-3.2519,-.4489,-3.183;-3.1232,-1.3768,-1.7009;.0391,-1.6771,2.846;-1.992,-3.0863,2.8558;-.6065,-3.9783,2.2346;-1.8407,-3.3703,1.1182;1.0511,.1887,2.3398;3.1885,-.1023,-2.1056;2.5518,1.9429,1.6108; 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" 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.5034,-2.3516,-1.7736;4.0378,2.2885,-.8076;.3819,-1.9899,.8207;-1.8083,.0114,2.673;-1.8565,-.4473,.457;-1.1627,2.8169,.8128;-2.5723,.744,.0223;-2.5691,.7465,-1.5353;-3.9823,.8243,.608;-3.0332,2.0699,-2.1286;-3.3985,-.4011,-2.1036;-1.4548,-.6632,1.7216;-.511,-1.8525,1.9163;-1.7873,1.9115,.4787;-1.2846,-3.1502,2.0297;1.2221,-.9779,.5277;1.8468,-1.0285,-.721;1.4966,.1031,1.3583;2.7186,-.039,-1.1339;2.3602,1.1089,.9501;2.9646,1.0332,-.2905;-1.5246,.5976,-1.8324;-1.4612,-1.0225,-.2739;-4.5249,1.6701,.189;-4.5296,-.0874,.376;-3.9625,.9428,1.6873;-4.0769,2.2829,-1.8951;-2.4305,2.9152,-1.7964;-2.9488,2.0247,-3.2146;-4.4646,-.2546,-1.9276;-3.2519,-.4489,-3.183;-3.1232,-1.3768,-1.7009;.0391,-1.6771,2.846;-1.992,-3.0863,2.8558;-.6065,-3.9783,2.2346;-1.8407,-3.3703,1.1182;1.0511,.1887,2.3398;3.1885,-.1023,-2.1056;2.5518,1.9429,1.6108; 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 2244 GEPOL Volume 2417.3955 GEPOL Surface-area 1331.1114 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1762.91519700 2033.58545878 -3796.50065578 -6458.96160018 2662.46094440 -0.03333676 -3520.76059751 1757.84540051 2.00288410 85.999949967120 85.999949967120 171.999899934241 -124.074939166227 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4424 -2765.3300 -524.7467 -522.9384 -393.5666 -392.6136 -282.8873 -282.2810 -281.9956 -281.7412 -281.6746 -281.5604 -280.9689 -280.3827 -280.2594 -280.2215 -280.1607 -279.5597 -279.5289 -279.3110 -279.2568 -260.7101 -260.6010 -199.5482 -199.4360 -199.3116 -199.2981 -199.2000 -199.1941 -33.1255 -32.0702 -29.3041 -28.1284 -28.0542 -27.1769 -25.9403 -25.7960 -24.8140 -23.8104 -23.7339 -22.8643 -21.9048 -21.7191 -21.1132 -20.0826 -19.6599 -19.4908 -18.7266 -18.2013 -17.7588 -16.9086 -16.6219 -16.2418 -16.0261 -15.5584 -15.3353 -15.2274 -14.8278 -14.7012 -14.5385 -14.3761 -13.9165 -13.7686 -13.6434 -13.6158 -13.4277 -13.3185 -13.1622 -13.1033 -13.0027 -12.7967 -12.7401 -12.5534 -12.3134 -12.1212 -11.9556 -11.8640 -11.7971 -11.4432 -11.3784 -11.3109 -11.1882 -10.2661 -10.0539 -9.5444 -8.5993 1.0718 1.5185 2.1291 2.5388 2.7983 2.9577 3.0273 3.6455 3.7729 3.8523 3.9809 4.4977 4.5581 4.6731 4.7254 4.9071 5.0583 5.2951 5.4152 5.4795 5.6084 5.7177 5.7882 5.9165 5.9911 6.1488 6.2429 6.2765 6.5593 6.6829 6.9019 6.9335 7.0218 7.3082 7.4550 7.4691 7.5210 7.8557 7.9793 8.0690 8.2273 8.3998 8.5432 8.6257 8.6592 8.7492 9.0017 9.2594 9.3354 9.4111 9.4750 9.7084 9.8023 9.9367 10.0156 10.2266 10.2824 10.3644 10.6904 10.7684 10.8653 11.0910 11.2109 11.2503 11.4681 11.6218 11.6909 11.7230 11.9669 12.0727 12.0981 12.2599 12.2783 12.3615 12.4909 12.7100 12.8355 13.0449 13.1254 13.2591 13.2789 13.3848 13.4260 13.5673 13.6818 13.7695 13.8582 13.9298 14.1486 14.1740 14.2499 14.4396 14.4585 14.5414 14.5702 14.6755 14.8081 14.9235 15.0340 15.1398 15.2361 15.2731 15.5902 15.7898 15.9284 16.0395 16.1675 16.2485 16.2965 16.4730 16.6039 16.7383 16.9167 16.9620 17.0866 17.4689 17.5373 17.6208 17.8204 17.8839 18.1572 18.3219 18.4928 18.5409 18.7927 18.9978 19.1363 19.3438 19.6055 19.9128 19.9727 20.1246 20.2633 20.3748 20.6029 20.7798 20.8643 21.3156 21.3589 21.4809 21.5757 21.9213 22.0505 22.2492 22.5652 22.5838 22.6968 23.0360 23.0770 23.2807 23.4488 23.5525 23.6389 23.9161 24.0066 24.1344 24.4560 24.5991 24.9081 24.9333 25.1068 25.4652 25.5299 25.7505 25.8833 25.9820 26.0519 26.3906 26.6067 26.7867 27.1755 27.3804 27.5138 27.6805 27.8137 27.9613 28.1384 28.3135 28.4540 28.7017 28.7954 29.0030 29.1783 29.2468 29.3720 29.4487 29.4938 29.6124 29.8786 30.0264 30.2329 30.4543 30.5711 30.7757 30.7944 30.9556 31.3460 31.4330 31.5412 31.8610 32.0154 32.0469 32.5502 32.7213 32.9677 33.0147 33.1427 33.4823 33.7023 33.9690 34.0630 34.0756 34.4201 34.5185 35.0345 35.0890 35.1902 35.5316 35.6392 35.7489 35.8360 36.0281 36.1843 36.4179 36.6976 36.7407 37.1165 37.2306 37.4415 37.5766 37.8203 37.8251 38.0047 38.0987 38.3783 38.4752 38.6529 38.7948 38.8661 39.0020 39.1646 39.3789 39.5222 39.6973 39.8578 39.9603 40.3578 40.4689 40.8097 40.8572 41.0699 41.3560 41.5695 41.8172 41.9290 42.0434 42.2414 42.3114 42.3354 42.5888 42.7092 42.8465 43.1550 43.3436 43.4801 43.6913 43.8926 44.0655 44.1912 44.2618 44.5770 44.6732 44.7762 44.8529 44.9427 45.2181 45.4370 45.6181 45.8897 46.0225 46.2793 46.3667 46.5891 46.6932 46.9131 47.0089 47.1854 47.4371 47.6033 47.9321 48.1921 48.3924 48.4857 48.7542 49.0135 49.2260 49.2690 49.7565 49.8983 50.0501 50.2773 50.7665 50.9095 51.0617 51.2790 51.4198 51.7385 51.8077 51.8835 52.2626 52.3880 52.6698 52.7497 52.7682 52.8890 53.1936 53.2813 53.7219 53.9685 54.1881 54.4044 54.6621 54.9505 55.4038 55.5820 55.9540 56.2767 56.3752 57.0145 57.2260 57.3846 57.5681 57.8839 57.9856 58.1709 58.2938 58.3698 58.7650 59.0591 59.1229 59.4357 59.5129 59.5819 59.8092 59.9803 60.1285 60.3369 60.5507 61.0771 61.1480 61.3808 61.5125 61.6541 62.0528 62.4833 62.7460 62.8954 62.9191 63.0554 63.3022 63.6480 63.7624 64.2054 64.3742 64.5760 64.7913 65.0983 65.3995 65.5234 65.5644 65.7382 66.0493 66.3606 66.6672 66.8023 66.9478 67.4013 67.8478 68.3639 68.4825 69.0756 69.2178 69.4286 69.5494 70.0040 70.1586 70.5721 70.9340 71.2147 71.4590 71.8486 72.1227 72.5727 73.0402 73.3330 73.5054 73.6036 73.8334 73.9484 74.4946 74.5526 74.7302 75.0090 75.0799 75.4498 75.7456 75.9637 76.3154 76.4980 76.9346 77.1432 77.2475 77.9199 78.0067 78.1096 78.3244 78.4310 78.7706 78.8773 78.9625 79.2052 79.3694 79.4500 79.5295 79.6805 79.7924 80.0244 80.2014 80.2350 80.5987 80.7148 80.8940 81.3134 81.3477 81.5047 81.6679 81.8956 82.0422 82.1760 82.4302 82.5684 82.6556 82.8600 83.0430 83.2861 83.5008 83.5398 83.5923 83.7818 83.8728 84.1495 84.3161 84.4379 84.5847 85.0821 85.1595 85.3035 85.5072 85.6793 85.9012 86.1462 86.2287 86.3819 86.6040 86.7983 87.0335 87.1667 87.2412 87.4459 87.6484 87.7625 87.9347 88.0135 88.2769 88.4322 88.7476 89.0778 89.2116 89.3245 89.5871 89.6738 89.7582 89.9521 89.9728 90.3054 90.5560 90.7651 90.9008 90.9760 91.1337 91.3606 91.4080 91.7091 91.9144 92.1482 92.3777 92.5164 92.6786 92.8056 93.0217 93.1631 93.5243 93.6755 93.7799 93.9896 94.0231 94.1290 94.3243 94.4341 94.6503 95.0621 95.1951 95.3261 95.5709 95.6848 95.7984 95.9667 96.1354 96.1586 96.3241 96.5758 96.9503 96.9960 97.0603 97.3844 97.5494 97.7171 97.9003 98.1476 98.2235 98.4196 98.5958 98.7285 99.0398 99.2217 99.3435 99.5058 99.6920 100.0151 100.1334 100.3031 100.4413 100.7884 100.8581 101.1932 101.6073 101.7359 101.9211 102.0403 102.1780 102.4952 102.8206 103.1726 103.3860 103.4165 103.8200 104.0842 104.1733 104.2976 104.5546 104.8644 105.1894 105.3457 105.4324 105.5954 105.8622 105.9751 106.0932 106.5073 106.7224 106.8583 106.9771 107.2777 107.6947 107.7535 108.0713 108.1875 108.5526 108.7496 109.1056 109.4487 109.5902 109.6238 109.9605 110.1046 110.2442 110.4581 110.5844 110.8437 110.9992 111.0205 111.3772 111.6140 111.8890 112.0814 112.1936 112.6360 112.6804 113.0420 113.1551 113.1910 113.4845 113.8744 113.9011 114.0065 114.2828 114.4028 114.4973 114.6925 114.8087 115.1463 115.3102 115.4194 115.5751 115.6797 115.7196 115.8961 116.1422 116.3519 116.5538 116.9472 117.0254 117.1781 117.4194 117.5706 117.6609 117.8862 118.1547 118.4309 118.7419 118.8853 119.0107 119.2820 119.4059 119.5828 119.9143 120.0196 120.1991 120.5319 120.7598 120.8280 121.2498 121.4370 121.6033 121.7973 122.1220 122.2708 122.5139 123.0275 123.2990 123.4703 123.9216 124.1640 124.3334 124.6225 124.7728 125.6050 125.9244 126.0211 126.6178 126.9935 127.1583 127.5599 127.8274 127.9613 128.1254 128.6723 128.9837 129.1031 129.4101 129.6231 129.7617 129.8546 130.0851 130.3532 130.5451 130.6802 130.8788 131.1122 131.6507 131.8252 132.1008 132.3650 132.5759 132.7002 132.8738 133.0565 133.2692 133.7443 133.9730 134.3231 134.5757 134.9120 135.3951 135.5421 135.7578 136.0299 136.0974 136.1867 137.0128 137.4443 137.7905 137.9397 138.5893 139.2365 139.6595 140.5895 140.8199 141.1927 141.7427 141.9400 142.0211 142.2917 142.6737 142.8880 143.1971 143.7808 143.9853 144.3714 144.5743 144.8059 145.0403 145.4448 146.0509 146.2586 146.4010 146.5597 146.7520 147.1562 147.2700 147.7492 147.8846 148.1002 148.5066 148.7621 148.9570 149.2257 149.4882 149.5879 149.9664 150.2643 150.6743 151.0949 151.3627 151.5216 151.7606 151.9627 152.1271 152.9780 153.0602 153.4086 153.6688 153.7429 154.1188 154.3508 154.7211 155.4638 155.7036 156.1323 156.2492 156.6172 157.2366 157.3157 157.6258 157.9397 158.0366 158.3194 158.5956 159.0892 159.3693 160.1094 160.2424 160.5365 161.2810 161.9171 162.3691 163.4336 164.6410 165.4051 166.1400 167.3181 167.7144 171.0757 171.3575 171.9514 172.4561 173.6269 177.8820 178.7342 179.0575 181.0610 184.5162 185.0803 187.7473 189.1925 189.8579 190.2010 194.0155 196.4829 199.2816 203.7666 207.8562 221.6167 222.0327 222.9406 223.4334 223.4867 223.8403 227.4365 227.9061 229.0161 230.2799 294.9040 295.2660 297.2993 298.2117 312.4838 313.2373 612.6491 622.8059 627.7749 630.8980 631.2957 632.7459 634.4967 635.0988 644.3089 645.0366 646.1602 647.6623 649.0180 650.4253 651.0956 712.3165 715.0290 879.8359 905.0579 1201.4985 1216.1389 -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 Cl Cl 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 H H H H H H H H H H -0.080528 -0.090594 -0.323878 -0.482405 -0.200855 -0.087985 0.440081 0.043358 -0.331499 -0.297352 -0.301214 0.270040 0.168525 -0.322942 -0.281338 0.277554 -0.059705 -0.181599 -0.082322 -0.163624 0.060729 0.068195 0.170364 0.120188 0.113350 0.122784 0.091177 0.097542 0.100843 0.094591 0.105910 0.095643 0.118792 0.107237 0.106946 0.102538 0.141131 0.123707 0.146613 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 Cl Cl 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 H H H H H H H H H H 17.0805 17.0906 8.3239 8.4824 7.2009 7.0880 5.5599 5.9566 6.3315 6.2974 6.3012 5.7300 5.8315 6.3229 6.2813 5.7224 6.0597 6.1816 6.0823 6.1636 5.9393 0.9318 0.8296 0.8798 0.8866 0.8772 0.9088 0.9025 0.8992 0.9054 0.8941 0.9044 0.8812 0.8928 0.8931 0.8975 0.8589 0.8763 0.8534 17.0000 17.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0805 -0.0906 -0.3239 -0.4824 -0.2009 -0.0880 0.4401 0.0434 -0.3315 -0.2974 -0.3012 0.2700 0.1685 -0.3229 -0.2813 0.2776 -0.0597 -0.1816 -0.0823 -0.1636 0.0607 0.0682 0.1704 0.1202 0.1134 0.1228 0.0912 0.0975 0.1008 0.0946 0.1059 0.0956 0.1188 0.1072 0.1069 0.1025 0.1411 0.1237 0.1466 1.2333 1.2113 2.0827 2.0288 3.2226 3.1126 3.8715 3.8489 3.9218 3.9442 3.9413 4.1192 3.7725 4.0614 3.9582 3.8108 3.9243 3.8751 4.0064 4.0042 3.8686 1.0155 1.0304 1.0012 0.9967 1.0221 1.0027 1.0113 1.0016 0.9981 1.0031 1.0074 1.0088 1.0061 1.0059 1.0053 1.0208 1.0196 1.0034 1.2333 1.2113 2.0827 2.0288 3.2226 3.1126 3.8715 3.8489 3.9218 3.9442 3.9413 4.1192 3.7725 4.0614 3.9582 3.8108 3.9243 3.8751 4.0064 4.0042 3.8686 1.0155 1.0304 1.0012 0.9967 1.0221 1.0027 1.0113 1.0016 0.9981 1.0031 1.0074 1.0088 1.0061 1.0059 1.0053 1.0208 1.0196 1.0034 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0807 1.0081 0.8929 1.1138 1.8817 0.9100 1.2643 0.9517 3.0630 0.9526 0.9204 0.9177 0.9452 0.9360 0.9779 0.9782 0.9874 0.9750 0.9868 0.9896 0.9923 0.9900 0.9957 0.9897 0.9114 0.9488 1.0224 0.9816 0.9942 0.9805 1.2786 1.3189 1.4263 1.4219 0.9758 1.3693 0.9678 1.3965 0.9768 0 16 1 20 2 12 2 15 3 11 4 6 4 11 4 22 5 13 6 7 6 8 6 13 7 9 7 10 7 21 8 23 8 24 8 25 9 26 9 27 9 28 10 29 10 30 10 31 11 12 12 14 12 32 14 33 14 34 14 35 15 16 15 17 16 18 17 19 17 36 18 20 18 37 19 20 19 38 -0.023252628 -1762.938449631275 -39.34108 37.83020 -1.51089 -2.66405 0.60410 -2.05995 1.02080 -2.27130 -1.25050 2.84428 7.22959