Orca 4.2.1 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.0395,2.8711,-1.1652;-2.4165,-.4907,1.7206;-1.3129,-2.6195,.0633;-.2491,-2.7563,-.7317;.0347,-3.926,1.1546;-2.3692,-.3684,.3137;-3.5795,.4864,-.2055;-1.0256,.308,-.0381;-2.4352,-1.7831,-.2973;-3.6672,1.7995,.5805;-3.4315,.8151,-1.6939;-4.9126,-.2516,-.0184;.1067,.1612,.9851;1.3523,.8284,.4711;-1.1307,-3.3218,1.1829;1.5895,2.1795,.7113;2.2791,.1271,-.2955;.5313,-3.5488,-.039;2.7159,2.8167,.2121;3.4141,.7436,-.8006;3.6224,2.0887,-.541;-1.178,1.3789,-.1824;-.6815,-.0639,-1.0063;-3.3357,-2.2996,.0354;-2.467,-1.7478,-1.3843;-3.8455,1.6366,1.6432;-4.4977,2.3988,.203;-2.7697,2.4118,.4875;-4.2892,1.4012,-2.0299;-3.3941,-.0761,-2.3223;-2.5418,1.4073,-1.9063;-5.7391,.4132,-.274;-5.0085,-1.1277,-.6594;-5.0913,-.5724,1.0105;.3233,-.8838,1.208;-.1862,.6256,1.9275;-3.2793,-.8267,1.9835;-1.8617,-3.3713,1.9738;.8864,2.752,1.305;2.1161,-.923,-.5064;1.4923,-3.869,-.4114;2.8825,3.8665,.414;4.1252,.1781,-1.3876; 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 Number of auxiliary basis functions 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 970 ENuc 1843.1263513355 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.194e-06 Time for diagonalization 0.602 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.311 sec Total time needed 0.917 sec 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.0395,2.8711,-1.1652;-2.4165,-.4907,1.7206;-1.3129,-2.6195,.0633;-.2491,-2.7563,-.7317;.0347,-3.926,1.1546;-2.3692,-.3684,.3137;-3.5795,.4864,-.2055;-1.0256,.308,-.0381;-2.4352,-1.7831,-.2973;-3.6672,1.7995,.5805;-3.4315,.8151,-1.6939;-4.9126,-.2516,-.0184;.1067,.1612,.9851;1.3523,.8284,.4711;-1.1307,-3.3218,1.1829;1.5895,2.1795,.7113;2.2791,.1271,-.2955;.5313,-3.5488,-.039;2.7159,2.8167,.2121;3.4141,.7436,-.8006;3.6224,2.0887,-.541;-1.178,1.3789,-.1824;-.6815,-.0639,-1.0063;-3.3357,-2.2996,.0354;-2.467,-1.7478,-1.3843;-3.8455,1.6366,1.6432;-4.4977,2.3988,.203;-2.7697,2.4118,.4875;-4.2892,1.4012,-2.0299;-3.3941,-.0761,-2.3223;-2.5418,1.4073,-1.9063;-5.7391,.4132,-.274;-5.0085,-1.1277,-.6594;-5.0913,-.5724,1.0105;.3233,-.8838,1.208;-.1862,.6256,1.9275;-3.2793,-.8267,1.9835;-1.8617,-3.3713,1.9738;.8864,2.752,1.305;2.1161,-.923,-.5064;1.4923,-3.869,-.4114;2.8825,3.8665,.414;4.1252,.1781,-1.3876; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.0395,2.8711,-1.1652;-2.4165,-.4907,1.7206;-1.3129,-2.6195,.0633;-.2491,-2.7563,-.7317;.0347,-3.926,1.1546;-2.3692,-.3684,.3137;-3.5795,.4864,-.2055;-1.0256,.308,-.0381;-2.4352,-1.7831,-.2973;-3.6672,1.7995,.5805;-3.4315,.8151,-1.6939;-4.9126,-.2516,-.0184;.1067,.1612,.9851;1.3523,.8284,.4711;-1.1307,-3.3218,1.1829;1.5895,2.1795,.7113;2.2791,.1271,-.2955;.5313,-3.5488,-.039;2.7159,2.8167,.2121;3.4141,.7436,-.8006;3.6224,2.0887,-.541;-1.178,1.3789,-.1824;-.6815,-.0639,-1.0063;-3.3357,-2.2996,.0354;-2.467,-1.7478,-1.3843;-3.8455,1.6366,1.6432;-4.4977,2.3988,.203;-2.7697,2.4118,.4875;-4.2892,1.4012,-2.0299;-3.3941,-.0761,-2.3223;-2.5418,1.4073,-1.9063;-5.7391,.4132,-.274;-5.0085,-1.1277,-.6594;-5.0913,-.5724,1.0105;.3233,-.8838,1.208;-.1862,.6256,1.9275;-3.2793,-.8267,1.9835;-1.8617,-3.3713,1.9738;.8864,2.752,1.305;2.1161,-.923,-.5064;1.4923,-3.869,-.4114;2.8825,3.8665,.414;4.1252,.1781,-1.3876; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.7s) GEPOL surface points 1786 GEPOL Volume 2390.1575 GEPOL Surface-area 1168.2200 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 1.1s -1322.73844417 1843.12635134 -3165.86479550 -5468.08158748 2302.21679198 -0.02828202 -2640.91634517 1318.17790101 2.00345973 82.000189584505 82.000189584505 164.000379169009 -106.459605503932 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2300 -523.4624 -394.8766 -393.1591 -392.2897 -281.4494 -281.3673 -281.3484 -280.8467 -280.7397 -280.0836 -279.9791 -279.9180 -279.9134 -279.7805 -279.7646 -279.5018 -279.4770 -279.2139 -279.1304 -279.0531 -260.5310 -199.3628 -199.1365 -199.1300 -33.0597 -31.4000 -28.0406 -27.5776 -26.3056 -26.1944 -25.6640 -24.5600 -23.7362 -23.5250 -22.6732 -21.7467 -21.6561 -21.0344 -20.2103 -19.8320 -19.5999 -19.0921 -18.7013 -18.1316 -17.5651 -16.8566 -16.6147 -15.9786 -15.8214 -15.4831 -15.3245 -15.0917 -14.9340 -14.7336 -14.3793 -14.3194 -14.1612 -13.9713 -13.8023 -13.7803 -13.2250 -13.0985 -12.9368 -12.7169 -12.5530 -12.4468 -12.2677 -12.0389 -11.8691 -11.6742 -11.5318 -11.4671 -11.4017 -11.1329 -11.0532 -10.6975 -10.5405 -10.0591 -9.6206 -9.5032 -8.7878 1.5196 1.5864 2.2404 2.9498 3.1195 3.3380 3.8009 3.9207 4.0935 4.3196 4.4050 4.4944 4.6934 4.7425 4.7777 5.1050 5.1281 5.3389 5.3589 5.5022 5.6005 5.8034 5.9179 6.0535 6.1256 6.2408 6.4583 6.4919 6.7217 6.7515 6.8010 7.0539 7.1480 7.1794 7.3827 7.5381 7.6313 7.7327 7.8990 7.9351 8.2337 8.2497 8.4329 8.5210 8.5957 8.7171 8.9497 9.0596 9.1293 9.2215 9.3588 9.5348 9.8395 9.9909 10.0839 10.1973 10.4133 10.5120 10.5877 10.7505 10.7835 10.8906 11.0983 11.1926 11.2857 11.4802 11.5369 11.6246 11.8598 11.9264 12.0225 12.1332 12.1860 12.3570 12.4413 12.4863 12.5903 12.7683 12.8773 12.9574 13.2061 13.2906 13.4624 13.5076 13.6677 13.7426 13.8812 13.9047 13.9678 14.0311 14.2657 14.3178 14.3561 14.3768 14.5490 14.6847 14.7326 14.9563 14.9874 15.0383 15.1131 15.2325 15.3540 15.4230 15.5296 15.7121 15.8625 16.0048 16.1410 16.2124 16.3036 16.3532 16.4548 16.6803 16.8434 16.9272 17.0629 17.2204 17.3818 17.6329 17.7098 17.8041 17.9611 18.2176 18.4658 18.5372 18.6552 18.8096 18.9102 19.1063 19.2464 19.3601 19.4182 19.6159 19.9855 20.0889 20.3152 20.4653 20.6237 20.8337 20.9054 20.9977 21.2490 21.3236 21.3865 21.6872 21.9827 22.0421 22.1191 22.2996 22.5082 22.6029 22.8892 23.1579 23.1967 23.3516 23.5118 23.6943 23.7972 23.9069 23.9658 24.2351 24.3829 24.5696 24.6848 24.9836 25.0387 25.3533 25.5170 25.8142 25.9507 26.0754 26.3336 26.4030 26.6543 26.8422 27.1391 27.4548 27.5164 27.7669 27.8457 28.1378 28.3939 28.4648 28.6856 28.7910 28.8784 28.9703 29.2759 29.3762 29.3814 29.6079 29.6952 29.7907 30.1055 30.2044 30.2970 30.4453 30.5082 30.9193 31.0284 31.1524 31.1645 31.3569 31.6052 31.8582 32.1190 32.5012 32.6004 32.7345 32.7773 33.0769 33.2045 33.3817 33.4510 33.5162 33.7852 33.8286 33.9803 34.2979 34.5979 34.6577 34.8663 34.9785 35.1103 35.2376 35.3762 35.6154 35.7424 35.9027 36.1411 36.5012 36.6764 36.8946 37.1311 37.1669 37.4286 37.5501 37.6949 37.8668 37.9905 38.0463 38.2296 38.3969 38.6188 38.7675 38.8386 38.9689 39.1676 39.3305 39.5823 39.7110 39.8505 39.9128 40.1600 40.3024 40.3899 40.5430 40.6767 40.8606 41.1053 41.1578 41.4916 41.6589 41.7105 41.7857 42.0380 42.1662 42.2878 42.4486 42.8162 42.9177 42.9906 43.1635 43.3320 43.5907 43.6899 43.7663 43.9222 44.0690 44.2234 44.4064 44.5009 44.6180 44.7041 44.7378 45.0610 45.1240 45.3138 45.4283 45.5840 45.7306 46.1412 46.3430 46.4940 46.6109 46.8002 47.0828 47.2059 47.2576 47.3516 47.4075 47.7313 47.8458 48.0789 48.3073 48.5242 48.6666 48.8355 49.0582 49.1129 49.3750 49.5481 49.6268 50.0503 50.2054 50.2631 50.4783 50.7490 50.9900 51.1271 51.2498 51.4695 51.5750 51.6859 51.9298 52.1711 52.2876 52.5240 52.8826 52.9788 53.1407 53.4357 53.5980 53.7318 54.3916 54.5123 54.8848 55.1438 55.4506 55.6769 56.0622 56.1285 56.5560 56.9992 57.2713 57.3335 57.4446 57.6791 58.0649 58.3057 58.4919 58.5947 58.7949 59.0086 59.1814 59.5577 59.6908 59.8465 60.0295 60.1619 60.4228 60.7849 61.0627 61.3369 61.5946 61.9078 62.0967 62.2327 62.6545 62.9579 63.1056 63.5976 63.7561 64.1228 64.2993 64.5731 64.7857 64.9320 65.1744 65.5248 65.7211 66.1620 66.3251 66.4520 66.8012 66.8408 67.2746 67.4633 67.5018 67.8282 68.0231 68.7889 68.9213 69.3496 69.4580 69.8547 70.0770 70.3232 71.4207 71.6609 71.9246 72.0212 72.5886 72.7094 73.0943 73.1660 73.6881 73.7590 74.1114 74.3727 74.5719 74.7610 75.0234 75.2627 75.7494 76.0465 76.3077 76.3871 76.6325 77.0589 77.0992 77.2350 77.5660 77.6925 77.8351 77.9464 78.0090 78.2717 78.4456 78.8362 78.8698 79.0440 79.3934 79.4831 79.7267 79.9205 79.9445 79.9962 80.1454 80.4756 80.6331 80.8414 81.0779 81.2892 81.4024 81.5359 81.6222 81.8341 82.0176 82.0765 82.2590 82.4285 82.5089 82.6031 82.9977 83.0888 83.2476 83.3560 83.4372 83.7466 83.8805 84.0586 84.1815 84.4624 84.6624 84.9079 84.9275 85.1632 85.2460 85.3668 85.6401 85.7388 85.8546 85.9699 86.1190 86.2099 86.4393 86.6239 86.9014 87.1215 87.2435 87.5568 87.5740 87.7828 87.9115 88.1171 88.2590 88.3823 88.7057 88.7446 88.9259 89.1082 89.2175 89.3876 89.4730 89.7716 89.8843 90.0620 90.2158 90.4082 90.4816 90.5758 90.8979 90.9883 91.0241 91.2579 91.5150 91.7205 91.8366 92.0199 92.1325 92.3208 92.4851 92.6086 92.7646 92.9174 93.0280 93.3498 93.4124 93.4819 93.6029 93.6229 93.7236 94.0751 94.1245 94.2047 94.4226 94.4594 94.7268 94.9893 95.1873 95.2631 95.4911 95.5609 95.9580 96.0230 96.3135 96.3618 96.4370 96.7940 96.9468 97.0733 97.2320 97.4342 97.5609 97.8425 98.1378 98.3250 98.3824 98.4559 98.6399 98.7912 99.0689 99.3498 99.4008 99.5573 99.6662 100.0084 100.2296 100.3361 100.5357 100.6494 100.9385 101.1417 101.2806 101.5678 101.8109 102.0563 102.1342 102.4705 102.5285 102.8481 102.9056 103.0513 103.2212 103.3062 103.5840 103.6783 103.7930 103.9104 104.2059 104.2831 104.3656 104.4833 104.9877 105.0520 105.1977 105.3370 105.5098 105.6589 105.9573 106.2041 106.5667 106.6867 106.8543 106.9386 107.0495 107.2645 107.4119 107.5430 107.8171 107.8629 107.9711 108.2351 108.3761 108.6027 108.9410 109.1297 109.1733 109.2946 109.5326 109.6386 109.9274 110.0091 110.1693 110.4432 110.6448 110.7745 110.9531 111.2327 111.6189 111.8535 111.9263 111.9510 112.1584 112.3396 112.6173 112.7572 113.1654 113.5108 113.7938 113.9220 114.0567 114.1290 114.2947 114.4464 114.6903 114.8709 114.9062 115.0923 115.1903 115.4485 115.5821 115.7411 115.9183 115.9917 116.2792 116.5787 116.7417 116.8324 116.9598 117.2873 117.3509 117.5765 117.6644 117.7635 117.9251 118.1007 118.1715 118.4911 118.6111 118.6210 119.0575 119.2419 119.3261 119.4994 119.6769 119.7917 120.1457 120.2754 120.4513 120.5622 120.7169 120.8214 121.2372 121.3866 121.6065 121.7784 121.8847 122.2734 122.5261 122.9527 123.2482 123.4630 123.9846 124.0892 124.2251 124.4074 124.7946 125.0740 125.3023 125.6625 125.9520 126.1529 126.3255 126.6079 127.0599 127.3184 127.6255 127.8610 127.9945 128.2530 128.7071 128.8561 129.0656 129.3335 129.5142 129.7343 129.8691 130.2240 130.5310 130.6635 130.8373 130.9651 131.3508 131.5328 131.6841 131.8980 132.1202 132.1824 132.3344 132.5601 132.7472 132.9431 133.1122 133.2618 133.4838 133.7801 133.8628 134.1930 134.2573 134.5080 134.6259 134.7010 134.9110 135.0939 135.2736 135.6760 135.8916 136.0373 136.2404 136.3353 136.5369 137.0251 137.3884 137.7279 138.1267 138.3641 138.4028 138.7370 139.0197 139.1587 139.4073 139.7030 139.8255 140.1022 140.5905 140.9278 141.0537 141.1108 141.5493 141.8039 142.0362 142.0910 142.3104 142.7209 143.3191 143.4509 143.7023 144.3004 144.4989 144.9728 145.3220 145.4659 145.9041 146.0868 146.3529 146.5057 146.8610 146.8750 147.1564 147.2797 147.6911 147.7394 148.1933 148.2906 148.5269 148.7483 148.9735 149.0979 149.8323 149.9494 150.1819 150.3573 150.4888 150.9685 151.0219 151.2262 151.4700 151.9524 152.1308 152.5010 152.8274 153.1287 153.3549 153.7655 153.9389 154.2530 154.5631 154.7895 155.0422 155.2952 155.4302 155.8707 156.0305 156.1108 156.4281 156.8624 157.2597 157.3395 157.7795 158.0407 158.2366 158.5395 159.1067 159.3018 159.7548 159.8030 160.0999 160.3289 160.6791 161.0197 161.3654 161.6353 161.9878 162.3665 162.5497 162.7309 163.2544 164.1893 165.4170 167.9927 170.2245 171.0964 171.4264 172.8311 176.5840 178.9287 181.1503 183.5782 185.6590 186.8563 188.7763 193.3773 196.8836 197.4164 206.2093 210.2925 221.6338 222.9954 223.4950 227.3129 229.5453 294.8947 297.4276 312.5339 616.6336 626.6161 626.8487 628.5415 634.2318 635.1480 637.1271 640.6898 641.8121 643.4295 644.9447 647.5317 647.6163 649.5363 652.6513 656.0101 711.9186 879.7616 884.1605 902.9113 1213.5939 -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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.107057 -0.409486 0.129547 -0.352846 -0.405666 0.455433 0.170091 -0.328007 -0.234100 -0.335366 -0.349660 -0.356309 -0.044946 0.043894 0.060561 -0.231737 -0.224001 0.051433 -0.144392 -0.156868 0.092076 0.109610 0.115489 0.139131 0.124126 0.093212 0.099333 0.097759 0.099682 0.100600 0.101257 0.101683 0.101943 0.095493 0.101319 0.092523 0.205261 0.163078 0.140070 0.151075 0.163518 0.141688 0.139556 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 17.1071 8.4095 6.8705 7.3528 7.4057 5.5446 5.8299 6.3280 6.2341 6.3354 6.3497 6.3563 6.0449 5.9561 5.9394 6.2317 6.2240 5.9486 6.1444 6.1569 5.9079 0.8904 0.8845 0.8609 0.8759 0.9068 0.9007 0.9022 0.9003 0.8994 0.8987 0.8983 0.8981 0.9045 0.8987 0.9075 0.7947 0.8369 0.8599 0.8489 0.8365 0.8583 0.8604 17.0000 8.0000 7.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1071 -0.4095 0.1295 -0.3528 -0.4057 0.4554 0.1701 -0.3280 -0.2341 -0.3354 -0.3497 -0.3563 -0.0449 0.0439 0.0606 -0.2317 -0.2240 0.0514 -0.1444 -0.1569 0.0921 0.1096 0.1155 0.1391 0.1241 0.0932 0.0993 0.0978 0.0997 0.1006 0.1013 0.1017 0.1019 0.0955 0.1013 0.0925 0.2053 0.1631 0.1401 0.1511 0.1635 0.1417 0.1396 1.1983 2.0159 3.3511 2.8456 3.0306 3.5977 3.8623 3.8443 3.9668 3.9232 3.9318 3.9280 3.7245 3.5357 4.0656 4.0084 3.9673 4.0319 3.9755 4.0273 3.8132 1.0083 1.0161 0.9864 1.0173 1.0190 1.0050 1.0050 1.0045 1.0052 1.0016 1.0052 0.9979 1.0100 1.0103 1.0347 1.0303 1.0067 1.0041 1.0032 0.9959 1.0058 1.0082 1.1983 2.0159 3.3511 2.8456 3.0306 3.5977 3.8623 3.8443 3.9668 3.9232 3.9318 3.9280 3.7245 3.5357 4.0656 4.0084 3.9673 4.0319 3.9755 4.0273 3.8132 1.0083 1.0161 0.9864 1.0173 1.0190 1.0050 1.0050 1.0045 1.0052 1.0016 1.0052 0.9979 1.0100 1.0103 1.0347 1.0303 1.0067 1.0041 1.0032 0.9959 1.0058 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 -0.0000 0.0000 -0.0000 0.0000 0.9880 0.9063 0.9826 1.0583 0.8754 1.3500 1.6090 1.5801 1.3823 0.9766 0.8453 0.8839 0.9374 0.9261 0.9173 0.8760 1.0317 1.0171 1.0062 1.0025 0.9867 0.9972 0.9874 0.9920 0.9895 0.9874 0.9928 0.9898 0.9916 0.7987 1.0296 1.0158 1.3527 1.3302 0.9592 1.4673 0.9921 1.4802 0.9790 0.9663 1.3678 0.9818 1.3734 0.9826 0 20 1 5 1 36 2 3 2 8 2 14 3 17 4 14 4 17 5 6 5 7 5 8 6 9 6 10 6 11 7 12 7 21 7 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 31 11 32 11 33 12 13 12 34 12 35 13 15 13 16 14 37 15 18 15 38 16 19 16 39 17 40 18 20 18 41 19 20 19 42 -0.024211703 -1322.762655869236 -42.56518 39.36268 -3.20250 -1.58314 1.83896 0.25582 1.73788 -1.77811 -0.04022 3.21296 8.16669