Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 F F F O O 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 1 1 2 2 2 3 3 3 3 4 4 5 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 6 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-2.2534,-2.8015,-.7281;4.838,-1.9713,-.2829;.161,-3.1236,1.1353;-4.4409,-.8627,-1.9935;-4.8281,1.0999,-1.2012;3.6214,.532,-.972;-4.4516,-.5795,.2262;2.1629,3.6813,-.2637;3.2821,2.2876,1.0943;-2.5533,.674,.8896;-1.2326,.5734,.9188;-.9267,-.6039,.3967;.4751,-.9813,.219;-2.0956,-1.28,.0188;-3.1149,-.4173,.3406;1.3622,-.0458,-.3111;.977,-2.2171,.5855;2.7101,-.328,-.4665;2.3101,-2.5389,.4314;3.1703,-1.5927,-.0934;-3.1973,1.8775,1.3676;3.2007,1.842,-1.2642;-5.0247,-.2131,-.9716;2.8871,2.6127,.0033;1.7813,4.551,.8224;.6119,4.0022,1.6076;.9502,.9077,-.6119;2.6743,-3.5114,.7348;-4.2348,1.6734,1.6118;-3.1497,2.6645,.6178;-2.6886,2.2094,2.2677;4.0417,2.3297,-1.7619;2.3591,1.8649,-1.9619;-6.0867,-.4393,-.9254;1.5135,5.4863,.3354;2.6415,4.7425,1.4647;-.2484,3.8091,.9664;.8627,3.0853,2.1392;.3132,4.7434,2.3491; 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 1421 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1010 ENuc 2799.2967083288 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 7.667e-06 Time for diagonalization 0.356 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.161 sec Total time needed 0.522 sec 17 17 9 9 9 8 8 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 1 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-2.2534,-2.8015,-.7281;4.838,-1.9713,-.2829;.161,-3.1236,1.1353;-4.4409,-.8627,-1.9935;-4.8281,1.0999,-1.2012;3.6214,.532,-.972;-4.4516,-.5795,.2262;2.1629,3.6813,-.2637;3.2821,2.2876,1.0943;-2.5533,.674,.8896;-1.2326,.5734,.9188;-.9267,-.6039,.3967;.4751,-.9813,.219;-2.0956,-1.28,.0188;-3.1149,-.4173,.3406;1.3622,-.0458,-.3111;.977,-2.2171,.5855;2.7101,-.328,-.4665;2.3101,-2.5389,.4314;3.1703,-1.5927,-.0934;-3.1973,1.8775,1.3676;3.2007,1.842,-1.2642;-5.0247,-.2131,-.9716;2.8871,2.6127,.0033;1.7813,4.551,.8224;.6119,4.0022,1.6076;.9502,.9077,-.6119;2.6743,-3.5114,.7348;-4.2348,1.6734,1.6118;-3.1497,2.6645,.6178;-2.6886,2.2094,2.2677;4.0417,2.3297,-1.7619;2.3591,1.8649,-1.9619;-6.0867,-.4393,-.9254;1.5135,5.4863,.3354;2.6415,4.7425,1.4647;-.2484,3.8091,.9664;.8627,3.0853,2.1392;.3132,4.7434,2.3491; 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" 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-2.2534,-2.8015,-.7281;4.838,-1.9713,-.2829;.161,-3.1236,1.1353;-4.4409,-.8627,-1.9935;-4.8281,1.0999,-1.2012;3.6214,.532,-.972;-4.4516,-.5795,.2262;2.1629,3.6813,-.2637;3.2821,2.2876,1.0943;-2.5533,.674,.8896;-1.2326,.5734,.9188;-.9267,-.6039,.3967;.4751,-.9813,.219;-2.0956,-1.28,.0188;-3.1149,-.4173,.3406;1.3622,-.0458,-.3111;.977,-2.2171,.5855;2.7101,-.328,-.4665;2.3101,-2.5389,.4314;3.1703,-1.5927,-.0934;-3.1973,1.8775,1.3676;3.2007,1.842,-1.2642;-5.0247,-.2131,-.9716;2.8871,2.6127,.0033;1.7813,4.551,.8224;.6119,4.0022,1.6076;.9502,.9077,-.6119;2.6743,-3.5114,.7348;-4.2348,1.6734,1.6118;-3.1497,2.6645,.6178;-2.6886,2.2094,2.2677;4.0417,2.3297,-1.7619;2.3591,1.8649,-1.9619;-6.0867,-.4393,-.9254;1.5135,5.4863,.3354;2.6415,4.7425,1.4647;-.2484,3.8091,.9664;.8627,3.0853,2.1392;.3132,4.7434,2.3491; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2268 GEPOL Volume 2612.2086 GEPOL Surface-area 1428.4491 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2209.92070734 2799.29670833 -5009.21741567 -8611.42109323 3602.20367756 -0.04132216 -4413.64125709 2203.72054975 2.00281350 105.000162545600 105.000162545600 210.000325091201 -157.827079352039 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5355 -2765.4564 -675.2595 -675.2570 -675.0153 -525.4364 -524.9111 -524.7556 -523.3886 -395.1189 -393.3393 -285.7677 -283.6090 -282.6624 -282.2980 -281.9468 -281.7284 -281.5627 -281.3260 -281.1274 -280.9854 -280.6160 -280.5570 -280.3042 -280.2310 -279.2571 -260.7953 -260.7258 -199.6424 -199.5645 -199.3896 -199.3830 -199.3269 -199.3131 -38.4100 -36.9433 -36.4447 -33.8988 -33.8346 -32.9909 -32.5240 -31.3628 -27.9881 -27.5381 -26.8643 -26.1990 -24.8526 -24.8042 -24.1509 -24.0618 -23.0112 -22.7556 -22.0990 -21.1367 -20.5524 -20.2616 -19.9195 -19.4793 -19.0135 -18.6763 -18.5199 -18.2545 -17.7830 -17.6927 -17.5260 -17.1878 -16.6826 -16.4482 -16.4005 -16.0794 -15.9968 -15.6969 -15.5584 -15.3713 -15.1853 -15.0864 -14.9474 -14.7897 -14.5324 -14.4749 -14.3755 -14.2628 -14.1534 -13.8359 -13.7183 -13.5828 -13.4692 -13.2036 -12.9807 -12.8191 -12.6959 -12.4489 -12.3495 -12.1394 -11.9414 -11.8360 -11.7910 -11.3577 -11.2363 -10.8176 -10.7464 -10.1182 -9.3444 -9.0714 -8.5126 0.7855 1.7008 2.1665 2.3033 2.9611 3.3009 3.3219 3.5513 3.7893 4.1568 4.3168 4.4990 4.6362 4.8199 4.8513 4.9774 5.1281 5.2169 5.3778 5.5129 5.5816 5.6913 5.8004 5.8708 5.9410 6.0466 6.1730 6.2884 6.3456 6.7377 6.8488 7.1017 7.2173 7.3686 7.4488 7.6502 7.7328 7.8255 7.8679 7.9835 8.2912 8.3558 8.5855 8.6792 8.8444 8.8664 8.9750 9.0941 9.1942 9.4239 9.5632 9.5769 9.7623 9.9221 9.9446 10.0602 10.1563 10.3229 10.4122 10.5618 10.6943 10.7400 10.9123 11.1766 11.2476 11.2892 11.4069 11.6764 11.7212 11.8126 11.9136 11.9906 12.0448 12.0992 12.1661 12.3942 12.4906 12.5197 12.5744 12.7015 12.7541 12.8585 13.0442 13.1599 13.2651 13.3262 13.5183 13.6088 13.7193 13.7378 13.8241 14.0099 14.0819 14.1174 14.2417 14.5140 14.6436 14.8469 14.8656 14.9275 14.9948 15.1687 15.3415 15.4982 15.5716 15.6952 15.7963 15.9549 16.1156 16.1511 16.3558 16.5297 16.6457 16.6911 16.7740 16.8381 17.1421 17.2632 17.3131 17.5620 17.6653 17.8250 18.1076 18.4392 18.6417 18.7090 18.8420 18.9055 18.9779 19.1953 19.3007 19.3198 19.7307 19.8428 19.9486 20.0714 20.1960 20.3750 20.4666 20.5112 20.7035 20.9024 21.1154 21.1952 21.2955 21.4903 21.6211 21.7097 22.0330 22.1121 22.2453 22.4859 22.5074 22.6369 22.7638 22.8732 23.0912 23.2922 23.4483 23.5084 23.7338 23.9413 24.0626 24.2990 24.3494 24.5546 24.7688 24.8345 25.0835 25.2919 25.3722 25.7870 25.8291 25.8557 26.0885 26.2137 26.3204 26.5215 26.5403 26.8086 27.0392 27.1090 27.2262 27.3370 27.4302 27.7035 27.7443 27.8195 28.0824 28.2145 28.2939 28.5498 28.6126 28.7791 28.9990 29.1425 29.2205 29.5280 29.6695 29.7163 29.8848 30.1474 30.2972 30.4800 30.6619 30.9131 31.1078 31.3820 31.5879 31.7122 31.7242 31.8248 32.0162 32.0780 32.3135 32.3669 32.7174 32.8230 32.9273 32.9973 33.1458 33.2506 33.5409 33.7019 33.8023 34.0121 34.2030 34.4526 34.5843 34.8133 35.0374 35.2252 35.3304 35.4522 35.7517 35.8511 36.1113 36.2298 36.2815 36.5758 36.8713 37.1565 37.3197 37.4310 37.5859 37.7704 37.8986 38.1210 38.3920 38.4993 38.7667 38.9686 39.1143 39.4917 39.5620 39.7559 40.0098 40.5180 40.5804 40.7732 41.0025 41.1622 41.5040 41.5662 41.7761 41.8614 42.0928 42.2090 42.5574 42.8330 42.9131 43.0720 43.2047 43.2259 43.3316 43.7027 43.8066 43.9410 44.1161 44.1457 44.3882 44.5594 44.9592 45.1137 45.4136 45.4898 45.6598 45.8805 45.9870 46.2319 46.4823 46.8107 47.0075 47.2248 47.4036 47.4360 47.5385 47.9658 48.1108 48.2021 48.2805 48.9281 49.0920 49.5484 49.7066 49.9579 50.2573 50.3346 50.8257 50.8540 51.2151 51.3731 51.4657 51.6337 51.9190 51.9803 52.1868 52.3459 52.3606 52.6567 52.8764 52.9403 53.0130 53.3110 53.3938 53.5915 53.8335 53.8392 54.0421 54.8296 55.0759 55.1284 55.1923 55.5206 55.6077 55.9701 56.0950 56.2189 56.4569 56.6695 56.8373 57.0776 57.1379 57.2589 57.6503 57.7967 57.9746 58.1263 58.3939 58.7682 58.8986 58.9202 59.0599 59.1741 59.4618 59.6491 59.7063 59.9590 60.1626 60.3518 60.4052 60.6702 60.9632 61.0986 61.3701 61.6596 61.7484 62.1598 62.1788 62.6197 62.9840 63.0463 63.1949 63.4988 63.7165 63.7728 64.0633 64.1499 64.4120 64.5232 64.7882 64.8536 64.9793 65.1527 65.3952 65.6086 65.7286 65.8759 66.0408 66.2926 66.4995 66.5715 66.6507 66.9057 67.2702 67.3278 67.5710 67.9012 68.5892 68.7769 69.1876 69.3183 69.4134 70.0522 70.2762 70.5063 70.6768 71.1677 71.2362 71.6153 71.8703 72.0601 72.3578 72.4329 72.6640 72.9639 73.2926 73.5100 73.7916 73.9095 74.1426 74.1783 74.7597 74.8772 75.1049 75.2120 75.4603 75.5316 75.7970 75.9285 76.1493 76.3484 76.8175 77.1085 77.3075 77.6001 77.9431 78.0555 78.3230 78.5561 78.6446 78.6879 79.0487 79.2361 79.3261 79.4583 79.6131 79.7002 80.2511 80.3127 80.4655 80.6547 80.7654 81.0396 81.1538 81.3169 81.4301 81.5628 81.7366 82.0382 82.3189 82.4605 82.4867 82.6875 82.8309 82.9433 83.0676 83.2767 83.4284 83.6425 83.7361 83.9291 84.0860 84.2072 84.4561 84.5823 84.7352 85.1138 85.2186 85.2837 85.3916 85.5677 85.6993 85.9983 86.0248 86.1149 86.2970 86.4666 86.6254 86.7485 86.9238 87.2432 87.3726 87.4222 87.5063 87.8113 87.9234 88.0017 88.0793 88.2834 88.3792 88.6376 88.7598 88.8684 89.1025 89.3252 89.4449 89.6695 89.8428 90.0012 90.0995 90.1814 90.5003 90.6828 90.8195 91.0479 91.1207 91.3841 91.4879 91.7599 91.8902 92.0013 92.2707 92.3740 92.6085 92.8054 92.8757 93.2474 93.4246 93.5479 93.5864 93.7544 93.8834 94.1606 94.3360 94.5734 94.6624 94.7756 94.9037 95.1109 95.2742 95.5380 95.6265 95.8542 96.0167 96.2915 96.3572 96.7181 97.0836 97.1250 97.3177 97.4579 97.6684 97.7400 98.0063 98.1167 98.4551 98.5085 98.6991 98.8891 99.0174 99.1803 99.4484 99.4609 99.7147 100.0141 100.1278 100.4046 100.5322 100.8754 101.2206 101.3119 101.3965 101.6283 101.9216 102.2325 102.3723 102.5225 102.8182 102.9022 103.0258 103.1059 103.4203 103.8504 104.0013 104.1065 104.3739 104.4808 104.7650 105.0126 105.3685 105.4542 105.6715 105.7592 106.0464 106.2679 106.5965 106.7637 106.9864 107.2320 107.3003 107.7145 107.9036 108.0939 108.2292 108.3953 108.7540 108.9974 109.0667 109.3001 109.3736 109.7110 110.0272 110.2267 110.3769 110.5541 110.8995 111.2058 111.3973 111.4677 111.7833 111.8805 112.2888 112.5062 112.6105 112.7269 112.9925 113.3540 113.4644 113.6345 113.7412 113.9572 114.0521 114.3642 114.4875 114.7619 114.9297 115.1617 115.3063 115.5563 115.6626 116.0466 116.3256 116.5090 117.1062 117.3496 117.4404 117.5259 117.7711 117.8510 118.1866 118.2876 118.3544 118.4516 118.8982 119.0232 119.2996 119.5332 119.6688 119.8620 120.0043 120.2186 120.4347 120.8708 121.2294 121.3743 121.7469 122.2065 122.4914 122.8688 123.5617 123.8191 124.1725 124.4074 124.9133 125.5498 125.8433 126.1740 126.2114 126.7784 126.8667 127.2676 127.3344 127.6351 127.7846 128.2119 128.4325 129.1582 129.2882 129.9621 130.3245 130.5585 130.8625 131.0126 131.6751 131.7041 132.2791 132.5738 132.6679 133.1475 133.3801 133.7609 133.9594 134.2096 134.4838 134.6991 134.9887 135.2839 135.5696 135.7247 136.1208 136.4886 136.6487 137.1293 137.4196 137.6784 137.8936 138.0689 138.3967 138.7435 139.2302 139.3895 139.8799 140.2359 140.5441 140.6781 141.0769 142.2096 142.5260 142.8584 142.9908 143.2875 143.9800 144.1027 144.3600 144.7312 144.8630 145.3987 145.8774 146.2811 146.6537 146.7603 147.0270 147.3636 147.4617 147.6592 148.0092 148.3828 148.5800 148.7654 148.9098 149.4355 149.4837 149.6734 150.0769 150.5800 150.7210 151.0852 151.3674 151.7866 151.9837 152.2713 152.9708 153.2919 153.3267 153.6064 153.8073 154.1710 154.2838 154.5058 155.2872 155.4107 155.6023 156.1139 156.4154 157.0747 157.2812 157.6795 158.3802 158.6593 158.8572 159.9728 160.6202 161.1580 161.5688 162.0024 162.3262 163.9521 164.7794 166.6448 167.1247 168.5605 169.3223 170.2323 170.9214 172.2480 172.5065 173.0325 173.4064 174.5209 176.9769 178.0726 179.0934 179.4005 180.5526 182.3275 184.1882 184.4633 184.6419 185.4700 185.7159 186.4128 188.1687 188.8224 188.9025 188.9546 189.1147 189.3747 189.4369 189.7874 189.9107 190.3697 191.3631 192.3661 192.5674 192.7587 193.4997 193.6470 194.8310 194.8895 195.9534 196.3321 196.9348 198.1413 198.4663 200.0411 201.5407 202.0292 202.3105 203.5570 203.9115 204.5520 205.2364 205.5810 205.9424 207.0617 207.8499 211.3754 221.5878 222.3054 223.1513 223.3240 223.5727 224.2501 227.4263 227.8171 229.0385 229.7153 229.9638 230.3134 230.3491 232.5304 234.3110 236.0489 239.6680 241.3342 243.4629 245.3315 246.0096 247.7501 248.0693 248.3698 248.8179 294.8323 295.4243 297.9037 298.6471 313.1367 313.2107 613.9733 619.1939 625.2828 631.7467 631.8779 633.4895 634.6081 635.3503 636.7354 637.6118 639.5325 642.5022 646.8404 648.3249 652.5060 715.0545 719.3979 884.5095 899.9025 1198.4542 1207.4231 1208.8051 1213.2399 1555.3687 1560.4957 1564.4654 -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 F F F O O 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 -0.060035 -0.075394 -0.214637 -0.195913 -0.202030 -0.318673 -0.321574 -0.286131 -0.464436 0.137593 -0.343914 0.229510 -0.176487 -0.087928 0.197260 -0.127994 0.274329 0.194634 -0.194859 0.034746 -0.185840 0.037911 0.428445 0.390215 0.038203 -0.258413 0.121050 0.131996 0.131275 0.132391 0.127261 0.144167 0.130990 0.143129 0.113480 0.099413 0.085822 0.085835 0.104603 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 F F F O O 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 17.0600 17.0754 9.2146 9.1959 9.2020 8.3187 8.3216 8.2861 8.4644 6.8624 7.3439 5.7705 6.1765 6.0879 5.8027 6.1280 5.7257 5.8054 6.1949 5.9653 6.1858 5.9621 5.5716 5.6098 5.9618 6.2584 0.8789 0.8680 0.8687 0.8676 0.8727 0.8558 0.8690 0.8569 0.8865 0.9006 0.9142 0.9142 0.8954 17.0000 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 -0.0600 -0.0754 -0.2146 -0.1959 -0.2020 -0.3187 -0.3216 -0.2861 -0.4644 0.1376 -0.3439 0.2295 -0.1765 -0.0879 0.1973 -0.1280 0.2743 0.1946 -0.1949 0.0347 -0.1858 0.0379 0.4284 0.3902 0.0382 -0.2584 0.1211 0.1320 0.1313 0.1324 0.1273 0.1442 0.1310 0.1431 0.1135 0.0994 0.0858 0.0858 0.1046 1.2524 1.2373 1.0749 1.0891 1.0824 2.0942 2.1220 2.1413 2.0302 3.3208 2.9121 3.7040 3.6651 3.9973 4.0833 3.8150 3.9542 3.9746 4.0427 3.8765 3.8693 3.8838 4.2097 4.0812 3.8467 3.9020 1.0390 1.0185 0.9991 0.9854 0.9999 0.9910 1.0024 0.9745 0.9959 1.0079 1.0061 1.0183 1.0082 1.2524 1.2373 1.0749 1.0891 1.0824 2.0942 2.1220 2.1413 2.0302 3.3208 2.9121 3.7040 3.6651 3.9973 4.0833 3.8150 3.9542 3.9746 4.0427 3.8765 3.8693 3.8838 4.2097 4.0812 3.8467 3.9020 1.0390 1.0185 0.9991 0.9854 0.9999 0.9910 1.0024 0.9745 0.9959 1.0079 1.0061 1.0183 1.0082 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1688 1.0801 1.0519 1.0796 1.0682 1.1202 0.9543 1.0320 1.0530 1.2258 0.8522 1.8723 1.0787 1.3115 0.8860 1.5733 0.1230 0.8804 1.2573 1.3172 1.3519 1.5012 1.3903 0.9486 1.4734 1.3094 1.4073 0.9763 0.9746 0.9693 0.9779 0.9281 0.9415 1.0137 0.9774 0.9556 0.9795 1.0002 0.9863 0.9887 0.9819 0 13 1 19 2 16 3 22 4 22 5 17 5 21 6 14 6 22 7 23 7 24 8 23 9 10 9 14 9 20 10 11 10 14 11 12 11 13 12 15 12 16 13 14 15 17 15 26 16 18 17 19 18 19 18 27 20 28 20 29 20 30 21 23 21 31 21 32 22 33 24 25 24 34 24 35 25 36 25 37 25 38 -0.020884551 -2209.941591887910 4.03146 -6.76815 -2.73669 37.34037 -34.68600 2.65436 10.19902 -10.67918 -0.48016 3.84261 9.76715