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 42 Cl Cl O O O O N C C C 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 1 1 2 2 2 2 3 4 4 4 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 5 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.546,3.7695,.5223;-2.2016,-.9526,-1.5688;3.3289,1.4187,-1.6278;1.9764,-.9317,2.0233;-4.6448,-1.9189,-.5825;-5.1642,-.2723,.837;2.3192,.4569,.2113;6.1956,-2.0073,-.779;6.1478,-2.2187,.7339;5.6055,-.6552,-1.1847;4.7138,-2.2183,1.2665;4.3514,-.419,-.4308;3.9544,-1.1105,.6378;3.3269,.6064,-.7379;2.6455,-.5764,1.0864;1.1541,1.2464,.2798;-.0903,.6367,.2855;1.257,2.6299,.3448;-1.2557,1.3957,.3743;.1101,3.4009,.4074;-1.129,2.7847,.4336;-2.573,.7674,.4731;-3.0569,-.2417,-.2516;-4.4042,-.7995,.0588;-5.8891,-2.5987,-.3194;-5.8221,-3.9491,-.985;5.4155,-.6178,-2.2599;6.3104,.1553,-.9734;4.7002,-2.1205,2.3544;4.2166,-3.1674,1.0423;7.2241,-2.0778,-1.1341;5.6358,-2.8058,-1.2737;6.6332,-3.1593,.9961;6.7144,-1.4242,1.2275;-.1572,-.4411,.244;2.2247,3.1122,.3606;.1856,4.4784,.4504;-3.2342,1.1603,1.2374;-6.0278,-2.7024,.7578;-6.7117,-2.0006,-.7155;-6.76,-4.4751,-.8096;-5.6838,-3.8647,-2.0629;-5.0169,-4.5585,-.5744; 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 1465 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1066 ENuc 2525.7357621155 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 6.549e-06 Time for diagonalization 0.397 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.583 sec 17 17 8 8 8 8 7 6 6 6 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 1 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.546,3.7695,.5223;-2.2016,-.9526,-1.5688;3.3289,1.4187,-1.6278;1.9764,-.9317,2.0233;-4.6448,-1.9189,-.5825;-5.1642,-.2723,.837;2.3192,.4569,.2113;6.1956,-2.0073,-.779;6.1478,-2.2187,.7339;5.6055,-.6552,-1.1847;4.7138,-2.2183,1.2665;4.3514,-.419,-.4308;3.9544,-1.1105,.6378;3.3269,.6064,-.7379;2.6455,-.5764,1.0864;1.1541,1.2464,.2798;-.0903,.6367,.2855;1.257,2.6299,.3448;-1.2558,1.3957,.3743;.1101,3.4009,.4074;-1.129,2.7847,.4336;-2.573,.7674,.4731;-3.0569,-.2417,-.2516;-4.4042,-.7995,.0588;-5.8891,-2.5987,-.3194;-5.8221,-3.9491,-.985;5.4155,-.6178,-2.2599;6.3104,.1553,-.9734;4.7002,-2.1205,2.3544;4.2166,-3.1674,1.0423;7.2241,-2.0778,-1.1341;5.6358,-2.8058,-1.2737;6.6332,-3.1593,.9961;6.7144,-1.4242,1.2275;-.1572,-.4411,.244;2.2247,3.1122,.3606;.1856,4.4784,.4504;-3.2342,1.1603,1.2374;-6.0278,-2.7024,.7578;-6.7117,-2.0006,-.7155;-6.76,-4.4751,-.8096;-5.6838,-3.8647,-2.0629;-5.0169,-4.5585,-.5744; 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 "WATER" 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.546,3.7695,.5223;-2.2016,-.9526,-1.5688;3.3289,1.4187,-1.6278;1.9764,-.9317,2.0233;-4.6448,-1.9189,-.5825;-5.1642,-.2723,.837;2.3192,.4569,.2113;6.1956,-2.0073,-.779;6.1478,-2.2187,.7339;5.6055,-.6552,-1.1847;4.7138,-2.2183,1.2665;4.3514,-.419,-.4308;3.9544,-1.1105,.6378;3.3269,.6064,-.7379;2.6455,-.5764,1.0864;1.1541,1.2464,.2798;-.0903,.6367,.2855;1.257,2.6299,.3448;-1.2557,1.3957,.3743;.1101,3.4009,.4074;-1.129,2.7847,.4336;-2.573,.7674,.4731;-3.0569,-.2417,-.2516;-4.4042,-.7995,.0588;-5.8891,-2.5987,-.3194;-5.8221,-3.9491,-.985;5.4155,-.6178,-2.2599;6.3104,.1553,-.9734;4.7002,-2.1205,2.3544;4.2166,-3.1674,1.0423;7.2241,-2.0778,-1.1341;5.6358,-2.8058,-1.2737;6.6332,-3.1593,.9961;6.7144,-1.4242,1.2275;-.1572,-.4411,.244;2.2247,3.1122,.3606;.1856,4.4784,.4504;-3.2342,1.1603,1.2374;-6.0278,-2.7024,.7578;-6.7117,-2.0006,-.7155;-6.76,-4.4751,-.8096;-5.6838,-3.8647,-2.0629;-5.0169,-4.5585,-.5744; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2467 GEPOL Volume 2624.0414 GEPOL Surface-area 1450.6895 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2010.47664339 2525.73576212 -4536.21240550 -7778.10097299 3241.88856749 -0.03886099 -4015.07572301 2004.59907963 2.00293204 101.999991884493 101.999991884493 203.999983768987 -146.365865739076 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5333 -2765.5050 -524.9723 -523.6687 -523.6620 -523.3597 -394.0745 -283.8239 -283.4194 -283.4049 -281.9151 -281.8184 -281.3907 -281.1580 -280.8093 -280.7640 -280.4714 -280.4462 -280.3529 -280.2698 -280.2459 -279.7408 -279.7369 -279.4195 -279.4140 -279.2738 -260.8050 -260.7784 -199.6450 -199.6126 -199.4076 -199.3884 -199.3805 -199.3682 -33.9758 -33.0057 -32.4506 -31.4067 -29.9929 -28.2074 -27.5633 -27.0518 -26.2117 -25.1377 -24.6285 -24.5044 -23.8601 -23.7025 -23.1641 -21.6501 -21.3207 -21.0797 -20.5336 -19.8557 -19.6350 -19.2858 -18.6074 -18.0266 -17.8315 -17.3782 -17.1680 -16.7115 -16.6073 -16.4134 -16.3958 -16.0290 -15.9902 -15.4298 -15.3322 -15.1259 -14.8165 -14.7133 -14.6135 -14.5508 -14.4777 -14.0207 -13.9950 -13.8917 -13.6802 -13.5748 -13.2348 -13.1698 -13.0875 -12.9862 -12.9243 -12.4688 -12.3963 -12.3240 -11.8201 -11.6188 -11.5924 -11.4182 -11.4026 -11.1882 -11.0066 -10.9457 -10.6324 -10.4535 -10.3314 -9.8525 -9.2956 -8.9116 -0.4602 -0.1008 1.1010 1.7261 2.8251 3.1754 3.2863 3.5112 3.5810 3.9290 4.0539 4.1664 4.3144 4.3740 4.5157 4.6057 4.8032 4.8939 5.1296 5.1912 5.2868 5.3489 5.3652 5.4678 5.6630 5.7516 5.9176 5.9527 6.1759 6.2317 6.3625 6.4710 6.6108 6.7514 6.8307 7.0176 7.1585 7.3210 7.4099 7.4696 7.5001 7.8027 7.8442 7.9019 7.9955 8.1627 8.2136 8.2892 8.3780 8.5652 8.6818 8.7405 8.7926 8.9610 8.9658 9.1996 9.2338 9.4521 9.5169 9.6087 9.6692 9.8825 9.9027 10.0382 10.1011 10.2220 10.4062 10.5376 10.5958 10.7169 10.9080 10.9503 11.0688 11.2566 11.4181 11.6583 11.6966 11.7771 11.9012 11.9440 12.0210 12.1155 12.2582 12.2774 12.4043 12.5370 12.6442 12.6870 12.8542 12.9508 13.1158 13.2177 13.3753 13.4228 13.5000 13.5495 13.6048 13.6578 13.6931 13.7789 13.8803 13.9477 14.0025 14.1006 14.3189 14.3295 14.3750 14.4907 14.5970 14.7109 14.7516 14.7916 14.8221 14.9070 14.9281 15.2305 15.3213 15.5375 15.5431 15.5595 15.6797 15.7533 15.9773 16.0193 16.2670 16.2968 16.4306 16.6197 16.8045 16.9196 16.9858 17.1147 17.1808 17.3415 17.4504 17.6537 17.8052 17.8393 18.0214 18.0676 18.0904 18.3869 18.5588 18.7182 18.8431 18.9409 19.0281 19.2972 19.4773 19.5741 19.6728 20.0827 20.1567 20.2835 20.4274 20.5632 20.8857 20.9355 21.0398 21.1870 21.3129 21.4994 21.7785 21.8708 21.9678 22.0474 22.4100 22.4549 22.5094 22.7487 22.7807 22.9223 23.0052 23.2021 23.3229 23.3598 23.5257 23.6549 23.7094 23.8235 23.9143 24.0751 24.1982 24.3246 24.4378 24.7107 24.8362 25.0213 25.1671 25.2391 25.2961 25.4657 25.5054 25.6611 25.9248 26.0489 26.2025 26.3367 26.4203 26.5694 26.6996 26.7586 26.9127 27.2603 27.3939 27.5130 27.6941 27.9648 28.0280 28.2345 28.2904 28.4916 28.7639 28.8012 29.0676 29.2641 29.4756 29.5300 29.7881 30.0010 30.1294 30.1943 30.2896 30.4546 30.6106 30.6865 30.8559 30.9213 31.1617 31.3675 31.5418 31.7083 31.8027 32.1235 32.2112 32.4448 32.6988 32.7223 32.8915 32.9894 33.2539 33.3083 33.4678 33.5388 33.6103 33.6554 33.8327 33.8876 34.0031 34.3517 34.3673 34.4770 34.6209 34.8131 34.9439 35.0427 35.2178 35.5613 35.8588 35.9548 36.0931 36.1880 36.3131 36.5890 36.6922 36.7528 37.1064 37.1734 37.2505 37.4503 37.5499 37.7056 38.0176 38.2385 38.3388 38.5498 38.6271 38.6769 38.9358 38.9834 39.2804 39.4376 40.0040 40.2946 40.2989 40.4396 40.5758 40.8418 40.8957 41.0203 41.1248 41.2419 41.4756 41.5592 41.6449 41.8538 41.9605 42.1151 42.2858 42.3926 42.4603 42.4815 42.7947 42.8598 42.9542 43.0981 43.1447 43.2746 43.6088 43.7398 43.8783 43.9684 44.0913 44.3160 44.5221 44.7223 44.8482 45.0498 45.1531 45.2711 45.6897 45.7503 46.1175 46.2689 46.4842 46.5179 46.6031 46.8140 46.9575 47.1560 47.1668 47.3323 47.6761 47.7681 47.9681 48.0330 48.2016 48.3253 48.5746 48.9160 49.2126 49.4594 49.6725 49.8213 49.9506 50.0397 50.3308 50.4113 50.6243 50.8488 51.2007 51.2213 51.4577 51.5078 51.6801 51.8394 51.9316 52.2551 52.3809 52.7607 52.8151 52.9401 53.1739 53.5729 53.6631 53.7287 54.1303 54.2205 54.3293 54.7043 55.0627 55.1635 55.3306 55.3792 55.7411 55.8319 56.1573 56.5483 56.5849 56.7873 56.8828 57.0409 57.1449 57.6178 57.9749 58.1539 58.2879 58.4509 58.7760 58.8868 59.0178 59.1101 59.4544 59.5228 59.7787 60.0177 60.1136 60.2625 60.4413 60.6106 60.6864 60.9371 61.0099 61.5109 61.7418 62.1311 62.3004 62.3667 62.6550 62.8008 62.9242 63.0669 63.1826 63.2804 63.4023 63.5157 63.9740 64.0487 64.3739 64.4395 64.8943 65.0245 65.1541 65.3176 65.3885 65.6716 66.0152 66.0632 66.1394 66.4528 66.5303 66.5737 67.0990 67.3152 67.4697 67.8564 67.9331 68.0984 68.3992 68.5219 68.9699 69.2609 69.5687 70.0363 70.4873 70.6085 70.9287 71.0321 71.3396 71.5245 71.7163 71.8239 71.9396 72.1127 72.3777 72.6812 72.8817 73.0630 73.4920 73.6576 74.0353 74.1659 74.3685 74.8064 74.8863 75.0823 75.4538 75.8199 75.9557 76.1023 76.1673 76.4636 76.6056 76.7610 77.0979 77.1856 77.2259 77.5613 77.8081 77.9041 78.2787 78.3061 78.5817 78.8176 79.0185 79.1796 79.2793 79.3662 79.5949 79.6984 79.7843 80.0198 80.1763 80.4181 80.4808 80.6795 80.7956 80.8668 80.9758 81.3797 81.4005 81.5112 81.6584 81.8625 82.0550 82.3431 82.4506 82.6884 82.8537 82.9539 83.0472 83.1570 83.3747 83.4374 83.7036 83.7928 83.8992 84.0454 84.2168 84.2704 84.3572 84.5293 84.7886 84.8337 84.9903 85.1320 85.4354 85.4768 85.7539 85.9626 86.0023 86.0788 86.1770 86.2206 86.5779 86.7196 86.9108 86.9910 87.0713 87.2221 87.2393 87.5562 87.6901 87.8719 87.9298 88.0681 88.3193 88.4058 88.5867 88.7711 88.7923 88.8821 88.9827 89.1109 89.2263 89.3443 89.4814 89.5690 89.7225 89.8519 89.8864 90.0095 90.2435 90.3513 90.3590 90.5141 90.6054 90.8464 90.8825 90.9720 91.2094 91.3756 91.5356 91.6871 91.7460 91.9523 92.0579 92.3098 92.4383 92.6212 92.8068 92.9646 93.3018 93.3751 93.5017 93.5917 93.8077 94.3240 94.3342 94.3774 94.5489 94.6764 94.8755 94.9683 95.0745 95.2177 95.3645 95.4898 95.7850 95.8510 96.1871 96.3207 96.4276 96.5990 96.7088 97.0188 97.0569 97.2339 97.5099 97.6767 97.7817 97.9142 98.0095 98.1642 98.3032 98.4108 98.6309 98.8861 98.9778 99.2858 99.6230 99.6410 99.8310 100.1321 100.2190 100.3183 100.4242 100.5063 100.7463 100.8105 100.9620 101.1356 101.3930 101.6590 101.8830 102.0464 102.1546 102.5293 102.5729 102.7294 102.8375 103.2430 103.4743 103.6743 103.8490 104.0823 104.1585 104.3813 104.5822 104.6544 104.8246 104.9667 105.2639 105.7394 105.8959 105.9183 106.1172 106.3360 106.4687 106.7624 106.9250 106.9704 107.2710 107.4024 107.6790 107.8288 108.0826 108.3632 108.3943 108.5645 108.8234 109.0070 109.1116 109.2914 109.3795 109.6023 110.0148 110.0780 110.2535 110.5656 110.7119 110.8048 110.9949 111.0610 111.2066 111.2457 111.3986 111.5323 111.8526 112.0145 112.2765 112.6600 113.1471 113.2088 113.2871 113.3759 113.6609 113.8298 113.9805 114.0134 114.3984 114.5270 114.6240 114.7262 114.8752 114.9170 115.2844 115.3000 115.4688 115.6142 115.6798 116.0545 116.2187 116.3878 116.6001 116.7863 116.9991 117.2998 117.3709 117.5693 117.6757 118.1528 118.2861 118.6394 118.7637 118.8064 118.9161 119.1479 119.4329 119.5937 119.6101 119.9095 120.2080 120.3216 120.5536 120.6831 121.1082 121.3231 121.4073 121.5055 121.7349 121.8904 121.9881 122.2240 122.3037 122.5308 123.0271 123.2872 123.7838 123.9567 124.4325 124.5562 125.0356 125.1242 125.2859 125.8691 126.1106 126.2902 126.5025 126.6120 126.8137 127.0536 127.1627 127.3842 127.6356 127.7414 128.3839 128.5630 128.7114 129.5134 129.5263 129.6097 129.9125 130.4648 130.9298 131.4258 131.6580 131.9571 132.0069 132.1889 132.2581 132.5976 132.8500 133.3166 133.6122 133.7604 133.9034 134.3694 134.4283 134.5113 135.3266 135.6402 135.7960 135.8550 136.1875 136.3946 136.9867 137.0134 137.2695 137.6432 137.9984 138.0283 138.3743 138.6525 138.9479 139.1172 139.1665 139.7200 139.8539 140.0403 140.2799 141.3217 141.8187 142.1805 142.7407 143.0593 143.1890 143.5062 143.7166 143.8400 143.9453 144.0038 144.2865 144.4819 144.6340 144.8345 145.2309 145.6279 146.0249 146.0949 146.5653 146.8749 147.1990 147.4423 147.6987 148.1834 148.2656 148.3237 148.3743 148.7275 148.9698 149.0176 149.3300 149.8390 150.2024 150.6598 150.8648 151.0277 151.1204 151.3980 151.6451 152.0755 152.2630 152.7218 152.7380 153.1603 153.2095 153.8351 154.4373 154.6268 154.8304 155.0805 155.2451 155.3750 155.8148 156.0078 156.3011 156.4451 156.5690 156.7313 157.5074 157.8799 157.8897 158.0414 158.4135 158.6521 159.3537 160.1680 160.4419 161.3694 161.6282 161.8784 162.2360 162.8043 165.6303 166.6346 167.4992 168.2268 168.4357 171.1294 171.3478 171.6469 171.8115 173.0837 173.7254 175.7823 176.0639 176.2412 176.7790 178.4022 179.7986 180.4053 180.6654 181.7846 181.8647 185.4358 185.9985 187.2514 187.7349 188.0193 188.1361 191.5911 192.1588 192.6169 194.9333 195.6360 196.5945 196.6612 198.0328 199.3257 204.6512 206.0582 222.0296 222.8089 223.3006 223.7850 223.8378 224.0735 227.2344 227.6180 229.1180 229.8811 294.9953 295.3856 298.1408 298.6952 312.6357 313.1455 614.7363 616.1989 618.0565 628.4185 632.7992 634.4956 635.2639 636.0815 636.3267 638.7912 640.0198 641.1642 642.4466 642.9807 643.1524 646.4680 646.9795 650.0881 653.6264 711.1523 714.1659 906.2854 1197.1883 1199.6342 1200.3886 1209.0471 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 42 Cl Cl O O O O N C C C 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 -0.070215 -0.068790 -0.431374 -0.431628 -0.271143 -0.475547 -0.052927 -0.134424 -0.136374 -0.075562 -0.073325 -0.081935 -0.066029 0.348334 0.341607 0.101204 -0.182685 -0.196939 0.088989 -0.127463 0.038045 -0.075932 -0.040063 0.484103 0.037851 -0.249494 0.094040 0.102320 0.094415 0.102248 0.081192 0.078276 0.081543 0.078535 0.161957 0.160929 0.144801 0.143311 0.098184 0.109787 0.090621 0.090050 0.089509 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 Cl Cl O O O O N C C C 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 17.0702 17.0688 8.4314 8.4316 8.2711 8.4755 7.0529 6.1344 6.1364 6.0756 6.0733 6.0819 6.0660 5.6517 5.6584 5.8988 6.1827 6.1969 5.9110 6.1275 5.9620 6.0759 6.0401 5.5159 5.9621 6.2495 0.9060 0.8977 0.9056 0.8978 0.9188 0.9217 0.9185 0.9215 0.8380 0.8391 0.8552 0.8567 0.9018 0.8902 0.9094 0.9099 0.9105 17.0000 17.0000 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 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 -0.0702 -0.0688 -0.4314 -0.4316 -0.2711 -0.4755 -0.0529 -0.1344 -0.1364 -0.0756 -0.0733 -0.0819 -0.0660 0.3483 0.3416 0.1012 -0.1827 -0.1969 0.0890 -0.1275 0.0380 -0.0759 -0.0401 0.4841 0.0379 -0.2495 0.0940 0.1023 0.0944 0.1022 0.0812 0.0783 0.0815 0.0785 0.1620 0.1609 0.1448 0.1433 0.0982 0.1098 0.0906 0.0901 0.0895 1.2591 1.2579 2.0815 2.0804 2.1702 2.0334 3.1046 3.9169 3.9170 3.9202 3.9179 3.7083 3.7016 4.1622 4.1627 3.7388 4.0379 4.0581 3.6767 4.0059 3.9734 3.8592 3.9999 4.1492 3.8345 3.9708 1.0150 1.0043 1.0150 1.0043 1.0092 1.0067 1.0089 1.0066 1.0186 1.0037 1.0069 1.0319 0.9978 0.9937 1.0066 1.0027 1.0034 1.2591 1.2579 2.0815 2.0804 2.1702 2.0334 3.1046 3.9169 3.9170 3.9202 3.9179 3.7083 3.7016 4.1622 4.1627 3.7388 4.0379 4.0581 3.6767 4.0059 3.9734 3.8592 3.9999 4.1492 3.8345 3.9708 1.0150 1.0043 1.0150 1.0043 1.0092 1.0067 1.0089 1.0066 1.0186 1.0037 1.0069 1.0319 0.9978 0.9937 1.0066 1.0027 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 0.0000 0.0000 0.0000 -0.0000 1.1125 1.1565 2.0031 2.0004 1.2675 0.8382 1.8561 1.1102 1.1088 0.8936 0.9260 0.9293 1.0070 1.0063 0.9288 1.0067 1.0065 0.9759 1.0013 0.9815 0.9768 1.0010 0.9809 1.7479 0.9659 0.9642 1.4408 1.3770 1.3948 0.9318 1.4725 0.9720 1.3285 0.9831 1.4022 0.9790 1.8277 0.9329 0.9998 0.9780 0.9835 0.9804 0.9856 0.9893 0.9898 0 20 1 22 2 13 3 14 4 23 4 24 5 23 6 13 6 14 6 15 7 8 7 9 7 30 7 31 8 10 8 32 8 33 9 11 9 26 9 27 10 12 10 28 10 29 11 12 11 13 12 14 15 16 15 17 16 18 16 34 17 19 17 35 18 20 18 21 19 20 19 36 21 22 21 37 22 23 24 25 24 38 24 39 25 40 25 41 25 42 -0.020630568 -2010.497273955801 21.32376 -19.21643 2.10733 -27.28229 25.62546 -1.65683 0.50574 -0.68415 -0.17841 2.68659 6.82876