Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O O O O N 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 1 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 349.1250999999998 AuxInfo=1/0/N:22,12,13,21,17,19,10,14,15,16,18,20,11,9,1,2,8,5,6,7,4,3/E:(2,3)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1,19.1/rA:39nClClSOO1O1ON2CCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s4;s9;s3s8s10;s9;s9;s3;s14;s1s15;s15;s2s17;s16;s7s18s19;s7;s21;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s21;s21;s22;s22;s22;/rC:.4498,-3.3086,1.3006;-2.8539,1.0593,-1.6028;2.6785,-.3875,.217;1.8083,2.8762,-1.5715;4.0658,-.6077,-.1704;2.2828,-.5452,1.6106;-3.8061,-.652,.472;2.163,1.5907,-1.4414;1.546,3.4816,-.2523;1.9181,2.3648,.7414;2.2212,1.2718,-.2182;.0713,3.8255,-.2028;2.4326,4.703,-.137;1.6303,-1.4146,-.8398;.1891,-1.2827,-.4835;-.4297,-2.0609,.4891;-.5969,-.3257,-1.1229;-1.9218,-.1452,-.7923;-1.7643,-1.8994,.8272;-2.5313,-.922,.2004;-4.5314,-1.4242,1.4294;-5.0218,-2.7376,.8634;2.7877,2.6113,1.355;1.0991,2.1067,1.4144;-.1949,4.5456,-.9778;-.5509,2.9377,-.3283;-.1729,4.2689,.7633;2.1954,5.4377,-.9077;2.285,5.1797,.8327;3.4873,4.438,-.2233;2.0196,-2.4275,-.715;1.8331,-1.1078,-1.8669;-.1605,.2828,-1.9038;-2.1907,-2.5412,1.5853;-5.3775,-.7942,1.7013;-3.9383,-1.5688,2.3364;-4.2108,-3.4135,.5911;-5.6446,-2.5759,-.0168;-5.6319,-3.2416,1.6143; 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 1271 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 190 Dim 953 ENuc 2424.9772804905 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 6.354e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.688 sec Total time needed 1.164 sec 17 17 16 8 8 8 8 7 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 1 349.1250999999998 AuxInfo=1/0/N:22,12,13,21,17,19,10,14,15,16,18,20,11,9,1,2,8,5,6,7,4,3/E:(2,3)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1,19.1/rA:39nClClSOO1O1ON2CCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s4;s9;s3s8s10;s9;s9;s3;s14;s1s15;s15;s2s17;s16;s7s18s19;s7;s21;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s21;s21;s22;s22;s22;/rC:.4498,-3.3086,1.3006;-2.8539,1.0593,-1.6028;2.6785,-.3875,.217;1.8083,2.8762,-1.5715;4.0658,-.6077,-.1704;2.2828,-.5452,1.6106;-3.8061,-.652,.472;2.163,1.5907,-1.4414;1.546,3.4816,-.2523;1.9181,2.3648,.7414;2.2212,1.2718,-.2182;.0714,3.8255,-.2028;2.4326,4.703,-.137;1.6303,-1.4146,-.8398;.1891,-1.2827,-.4835;-.4297,-2.0609,.4891;-.5969,-.3257,-1.1229;-1.9218,-.1452,-.7923;-1.7642,-1.8994,.8272;-2.5313,-.922,.2004;-4.5314,-1.4242,1.4294;-5.0218,-2.7376,.8634;2.7877,2.6113,1.355;1.0991,2.1067,1.4144;-.1949,4.5456,-.9778;-.5509,2.9377,-.3283;-.1729,4.2689,.7633;2.1954,5.4377,-.9077;2.285,5.1797,.8327;3.4873,4.438,-.2233;2.0196,-2.4275,-.715;1.8331,-1.1078,-1.8669;-.1605,.2828,-1.9038;-2.1907,-2.5412,1.5853;-5.3775,-.7942,1.7013;-3.9383,-1.5688,2.3364;-4.2108,-3.4135,.5911;-5.6446,-2.5759,-.0168;-5.6319,-3.2416,1.6143; 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" 349.1250999999998 AuxInfo=1/0/N:22,12,13,21,17,19,10,14,15,16,18,20,11,9,1,2,8,5,6,7,4,3/E:(2,3)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1,19.1/rA:39nClClSOO1O1ON2CCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s4;s9;s3s8s10;s9;s9;s3;s14;s1s15;s15;s2s17;s16;s7s18s19;s7;s21;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s21;s21;s22;s22;s22;/rC:.4498,-3.3086,1.3006;-2.8539,1.0593,-1.6028;2.6785,-.3875,.217;1.8083,2.8762,-1.5715;4.0658,-.6077,-.1704;2.2828,-.5452,1.6106;-3.8061,-.652,.472;2.163,1.5907,-1.4414;1.546,3.4816,-.2523;1.9181,2.3648,.7414;2.2212,1.2718,-.2182;.0713,3.8255,-.2028;2.4326,4.703,-.137;1.6303,-1.4146,-.8398;.1891,-1.2827,-.4835;-.4297,-2.0609,.4891;-.5969,-.3257,-1.1229;-1.9218,-.1452,-.7923;-1.7643,-1.8994,.8272;-2.5313,-.922,.2004;-4.5314,-1.4242,1.4294;-5.0218,-2.7376,.8634;2.7877,2.6113,1.355;1.0991,2.1067,1.4144;-.1949,4.5456,-.9778;-.5509,2.9377,-.3283;-.1729,4.2689,.7633;2.1954,5.4377,-.9077;2.285,5.1797,.8327;3.4873,4.438,-.2233;2.0196,-2.4275,-.715;1.8331,-1.1078,-1.8669;-.1605,.2828,-1.9038;-2.1907,-2.5412,1.5853;-5.3775,-.7942,1.7013;-3.9383,-1.5688,2.3364;-4.2108,-3.4135,.5911;-5.6446,-2.5759,-.0168;-5.6319,-3.2416,1.6143; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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 2190 GEPOL Volume 2491.5253 GEPOL Surface-area 1314.8080 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.3s -2218.04026709 2424.97728049 -4643.01754758 -7871.38158929 3228.36404171 -0.03334342 -4430.07226926 2212.03200217 2.00271617 95.000123512356 95.000123512356 190.000247024713 -146.614243132975 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4509 -2765.3922 -2426.0363 -525.0638 -524.5573 -523.5896 -523.5861 -394.7602 -282.1128 -281.8637 -281.7303 -281.5968 -281.5488 -281.1300 -280.9966 -280.6448 -280.3917 -280.2414 -280.2066 -279.3448 -279.3368 -279.3043 -260.7251 -260.6587 -223.7798 -199.5610 -199.4973 -199.3252 -199.3155 -199.2599 -199.2470 -168.0966 -168.0604 -168.0516 -34.3062 -33.6737 -32.8634 -30.8366 -28.2242 -27.4942 -27.3437 -25.9454 -25.8254 -25.2723 -24.2218 -23.4759 -22.7057 -22.6483 -22.1109 -21.5976 -20.8120 -19.9351 -19.7764 -19.1184 -18.1367 -17.4862 -17.3836 -16.8984 -16.7237 -16.4950 -16.1425 -15.8687 -15.5996 -15.5177 -15.3987 -15.0792 -14.8684 -14.7012 -14.3046 -14.2435 -14.1293 -13.8839 -13.8093 -13.5386 -13.4364 -13.3847 -13.0653 -13.0214 -12.8245 -12.4961 -12.4290 -12.2894 -12.2023 -11.9558 -11.9020 -11.7193 -11.5661 -11.5031 -11.3641 -11.2356 -11.1931 -10.7826 -9.6638 -9.3389 -8.5703 0.7471 1.1425 1.2321 2.7306 2.9909 3.4213 3.4573 3.6019 3.9088 4.0616 4.1433 4.4402 4.4937 4.5916 4.7437 4.8102 4.9636 5.0256 5.1439 5.2663 5.4879 5.5145 5.6131 5.7436 5.7837 5.9375 6.0095 6.2387 6.2902 6.5602 6.5772 6.7890 6.8874 6.9682 7.2977 7.3513 7.5907 7.6671 7.8112 7.9500 8.0952 8.2536 8.3518 8.5309 8.5855 8.6838 8.8650 8.9781 9.1120 9.2221 9.3483 9.5421 9.6440 9.8350 9.9675 10.1119 10.1595 10.4020 10.6227 10.7440 10.8075 10.9445 11.0000 11.1045 11.2068 11.3798 11.4396 11.5859 11.7374 11.8108 11.9002 11.9962 12.1743 12.2641 12.2865 12.3705 12.6876 12.8004 12.8668 12.9629 13.1172 13.2045 13.3593 13.4960 13.5690 13.6228 13.7893 13.8223 13.9006 13.9328 14.1020 14.1765 14.3322 14.4193 14.4787 14.6130 14.6545 14.7690 14.9109 15.0265 15.1834 15.2860 15.3656 15.3857 15.5719 15.5953 15.8011 15.9611 16.0731 16.4181 16.4412 16.4748 16.6473 16.8322 16.8800 17.1121 17.2363 17.4125 17.5003 17.8785 17.9330 18.0491 18.3403 18.3844 18.5095 18.7789 18.8141 18.9692 19.1745 19.4772 19.4983 19.6673 19.8556 20.0115 20.0822 20.2614 20.4266 20.6216 20.8441 21.0827 21.1571 21.2962 21.3988 21.5836 22.0203 22.1451 22.2546 22.4716 22.8652 22.8729 23.1498 23.1880 23.2965 23.5649 23.7703 23.9085 24.1433 24.3198 24.4090 24.6225 24.6990 24.8505 24.9654 25.0258 25.1345 25.3942 25.6255 25.7384 26.0091 26.1015 26.3201 26.5016 26.6393 26.7401 26.8574 27.0264 27.4285 27.5386 27.7567 27.8659 28.0685 28.1038 28.3304 28.5216 28.5569 28.6898 28.9164 29.0763 29.2103 29.3050 29.6269 29.7717 29.8820 30.0460 30.2899 30.5169 30.6186 30.9828 31.0291 31.2523 31.5306 31.6517 31.8202 31.9121 32.1985 32.3455 32.4526 32.6913 32.7814 32.8745 33.2182 33.3354 33.3934 33.5760 33.8008 33.9944 34.2212 34.2848 34.4609 34.5151 34.7526 34.8729 35.2006 35.2554 35.5040 35.5214 35.8218 35.9457 36.3979 36.4752 36.5995 36.8074 36.9265 37.2565 37.4732 37.7201 37.9639 37.9821 38.3126 38.3259 38.4988 38.8280 38.9583 39.0593 39.3882 39.5053 39.5531 39.9712 40.0320 40.4440 40.5386 40.7749 40.8921 41.2385 41.4355 41.5544 41.6592 41.8548 42.0347 42.1497 42.2516 42.4348 42.5128 42.7966 42.8453 42.8629 43.0850 43.2737 43.3286 43.4591 43.5205 43.7092 43.9964 44.3120 44.3654 44.5016 44.6789 44.7316 44.8331 45.0708 45.1396 45.1721 45.6376 45.6848 45.8780 46.1206 46.2935 46.4091 46.5187 46.6113 46.9707 47.0077 47.3173 47.5302 47.6206 47.8644 48.0764 48.3537 48.4635 48.7817 49.0392 49.1633 49.3623 49.4790 49.8057 50.2669 50.4763 50.5728 50.8926 51.2186 51.3449 51.7884 51.9635 52.0309 52.3141 52.4328 52.7385 52.8878 53.1293 53.4015 53.5185 53.5901 53.8009 53.9513 54.3360 54.5159 54.8197 54.9926 55.1229 55.6253 55.7232 56.0518 56.4893 56.5228 56.8144 57.1973 57.2719 57.4400 57.8674 58.1916 58.3233 58.5310 58.7065 58.7566 59.0324 59.1900 59.3543 59.5780 59.7347 59.8750 60.0404 60.1902 60.4046 60.7581 60.9631 61.1712 61.5762 61.8594 61.9134 61.9734 62.4226 62.7126 62.9955 63.0416 63.1345 63.4842 63.5206 63.7076 63.8319 63.9466 64.2384 64.3073 64.5446 64.6808 65.0346 65.1113 65.3336 65.4747 65.9391 66.0597 66.3065 66.4271 66.6716 67.1548 67.3906 67.5534 67.8398 68.0705 68.1947 68.4157 68.5156 68.9982 69.2633 69.4799 69.9294 70.1263 70.3690 70.7338 70.9318 71.0379 71.2306 71.5463 72.0229 72.2771 72.6475 72.8148 72.9739 73.1211 73.3274 73.4524 74.0813 74.3691 74.7568 74.9741 75.1543 75.3977 75.4267 76.0544 76.2559 76.6341 77.0440 77.1587 77.4867 77.6004 77.8533 78.0075 78.2969 78.5821 78.7466 78.8993 79.2499 79.4731 79.5735 79.7948 79.8935 80.2341 80.4462 80.6170 80.7379 80.9101 81.1747 81.3135 81.4210 81.5868 81.7011 81.8433 82.1547 82.4026 82.4201 82.6182 82.7116 82.7658 83.0378 83.1967 83.3984 83.4598 83.5545 83.7055 84.0020 84.1303 84.2642 84.4788 84.6578 84.7482 84.9637 85.1049 85.1567 85.2869 85.6561 85.7176 85.8002 85.9368 86.0384 86.5070 86.6504 86.9349 87.0819 87.2201 87.5495 87.5971 87.6647 88.0135 88.1523 88.2219 88.4464 88.6117 88.9175 89.0883 89.1558 89.4108 89.6363 89.7990 89.8510 90.1168 90.2194 90.3533 90.5129 90.7524 90.9120 91.0095 91.2020 91.3095 91.6319 91.8978 91.9066 92.1892 92.4075 92.6432 92.7132 92.9467 93.3750 93.4113 93.4878 93.5961 93.9291 94.1400 94.2046 94.5309 94.6324 94.7104 94.9406 95.0637 95.1373 95.3198 95.5413 95.9022 96.0130 96.5160 96.6753 96.7407 97.1752 97.3505 97.3971 97.6457 97.7602 97.8714 98.1271 98.4966 98.7304 98.8230 98.9801 99.1291 99.3335 99.4997 99.6789 99.7063 99.9523 100.1647 100.5188 100.6642 100.7620 100.8749 101.0627 101.3069 101.4967 101.6456 101.8194 101.9591 102.3852 102.4920 102.6223 102.7314 103.1694 103.5428 103.7064 104.1782 104.4627 104.6690 104.7604 105.0811 105.4660 105.5329 105.6864 105.7697 105.8963 106.1270 106.5911 106.7319 107.0220 107.1755 107.3663 107.5414 108.1945 108.2421 108.5903 108.9665 109.0775 109.4265 109.6434 109.8078 109.9247 110.1415 110.2954 110.3961 110.6868 110.8429 111.0753 111.1730 111.4120 111.4894 111.7107 111.8325 111.9630 112.3514 112.6923 112.8261 113.2741 113.3473 113.4479 113.6400 113.8118 114.1814 114.3291 114.3404 114.6534 114.7506 114.8410 115.0801 115.2902 115.3267 115.5148 115.6716 115.7149 115.9682 116.4824 116.5342 116.6799 116.7983 117.0901 117.2381 117.3743 117.6635 117.9393 118.1773 118.2468 118.3731 118.7423 119.0734 119.4968 119.7898 120.1131 120.2533 120.6630 120.9756 121.1883 121.2658 121.5255 121.6575 122.0557 122.1235 122.1267 122.9663 123.0483 123.2874 123.3375 123.8045 124.0147 124.1904 125.1036 125.3802 125.6830 126.1310 126.1878 126.3119 126.6407 126.6719 127.5324 127.7666 128.2485 128.8716 129.1146 129.1753 129.3491 129.7942 129.8534 130.1130 130.3534 130.5336 131.5522 131.7137 132.0036 132.3308 132.7265 132.8771 133.1261 133.3804 133.4766 133.6073 134.0537 134.5478 134.6478 134.9589 135.1480 135.3096 135.4850 135.8449 135.8834 136.1611 136.8988 137.5224 137.8177 138.1337 138.8240 139.2130 139.6656 139.8072 140.0585 140.2913 140.9114 141.6433 141.8366 141.9509 141.9652 142.3165 142.4825 142.6604 142.7911 143.0741 143.4797 143.8074 143.9944 144.4212 144.5174 144.9819 145.3867 145.4456 145.6830 145.8482 146.0911 146.2181 146.5108 146.9875 147.5227 147.6216 147.7347 148.0866 148.2037 148.3920 148.6837 148.7210 148.8481 149.0455 149.4491 149.6377 149.9535 149.9814 150.3154 150.3862 150.5061 150.6539 150.8280 151.6826 151.9107 152.2768 152.4932 152.7993 152.8746 153.0867 153.3605 153.7005 153.8236 153.9407 154.1481 154.8816 155.1547 155.4774 156.2662 156.5287 156.8093 156.9752 157.1109 157.4286 157.8160 157.9474 158.3198 158.5176 158.5426 158.7845 159.9112 160.3813 160.6832 162.2774 163.6844 166.1893 167.7943 168.7598 168.9612 172.0650 174.2454 174.6467 176.3741 177.9631 178.4926 179.6559 184.4582 185.2416 185.3909 185.5191 185.8104 186.2530 186.9245 187.7440 189.2404 189.5157 190.4063 192.0557 192.8105 193.4998 194.6096 195.4769 200.0088 201.8667 202.0418 206.7619 211.8092 212.6191 214.1453 222.2625 222.3107 223.4308 223.8315 223.9691 224.1350 227.1845 228.6978 229.3968 230.5884 261.1598 264.1037 274.7885 295.3038 295.7705 298.0390 299.5017 312.6331 313.9050 608.2116 611.7072 620.8546 624.2780 629.7861 631.9648 633.7346 634.7644 638.5397 638.6727 640.4254 646.3617 646.6235 650.0758 650.3880 712.8470 719.1313 879.9618 1192.8707 1199.6025 1212.2760 1213.0057 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 S O O O O N 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 -0.067790 -0.083305 0.847634 -0.237017 -0.525818 -0.519587 -0.310691 -0.063339 0.238188 -0.075993 -0.062189 -0.283055 -0.291121 -0.191926 -0.002575 -0.031224 -0.143417 -0.006338 -0.129676 0.270093 0.031607 -0.251100 0.122816 0.112703 0.103274 0.083710 0.101985 0.101545 0.100462 0.105037 0.149965 0.167070 0.136844 0.122615 0.112569 0.093042 0.090682 0.089620 0.094700 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 S O O O O N 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 17.0678 17.0833 15.1524 8.2370 8.5258 8.5196 8.3107 7.0633 5.7618 6.0760 6.0622 6.2831 6.2911 6.1919 6.0026 6.0312 6.1434 6.0063 6.1297 5.7299 5.9684 6.2511 0.8772 0.8873 0.8967 0.9163 0.8980 0.8985 0.8995 0.8950 0.8500 0.8329 0.8632 0.8774 0.8874 0.9070 0.9093 0.9104 0.9053 17.0000 17.0000 16.0000 8.0000 8.0000 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 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 -0.0678 -0.0833 0.8476 -0.2370 -0.5258 -0.5196 -0.3107 -0.0633 0.2382 -0.0760 -0.0622 -0.2831 -0.2911 -0.1919 -0.0026 -0.0312 -0.1434 -0.0063 -0.1297 0.2701 0.0316 -0.2511 0.1228 0.1127 0.1033 0.0837 0.1020 0.1015 0.1005 0.1050 0.1500 0.1671 0.1368 0.1226 0.1126 0.0930 0.0907 0.0896 0.0947 1.2606 1.2312 5.5366 2.0277 1.9587 1.9627 2.1105 2.9433 3.8521 3.9043 3.9920 3.9835 3.9579 3.8250 3.5671 4.0714 3.9894 3.9121 3.8576 3.9659 3.8745 3.9147 1.0114 1.0211 1.0090 1.0069 1.0051 1.0072 1.0022 1.0044 1.0264 1.0165 1.0170 1.0251 0.9920 0.9950 1.0020 1.0059 1.0087 1.2606 1.2312 5.5366 2.0277 1.9587 1.9627 2.1105 2.9433 3.8521 3.9043 3.9920 3.9835 3.9579 3.8250 3.5671 4.0714 3.9894 3.9121 3.8576 3.9659 3.8745 3.9147 1.0114 1.0211 1.0090 1.0069 1.0051 1.0072 1.0022 1.0044 1.0264 1.0165 1.0170 1.0251 0.9920 0.9950 1.0020 1.0059 1.0087 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1181 1.0663 1.8025 1.8084 0.8842 0.8817 0.9836 0.8748 1.1909 0.8887 1.8406 0.9284 0.9801 0.9582 0.9852 0.9852 0.9967 0.9957 0.9717 0.9862 0.9935 0.9817 0.9822 0.8468 0.9715 0.9794 1.3591 1.3253 1.3982 1.4809 0.9674 1.2826 1.3464 0.9571 0.9579 0.9784 0.9974 0.9894 0.9873 0.9824 0 15 1 17 2 4 2 5 2 10 2 13 3 7 3 8 6 19 6 20 7 10 8 9 8 11 8 12 9 10 9 22 9 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 13 31 14 15 14 16 15 18 16 17 16 32 17 19 18 19 18 33 20 21 20 34 20 35 21 36 21 37 21 38 -0.023125242 -2218.063392332430 -8.61362 6.09282 -2.52079 16.21868 -15.56515 0.65353 5.58589 -4.78904 0.79685 2.72332 6.92213