Orca 4.2.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 14s9p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s5p3d1f 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 O N N N 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 C C C C C C H H H H Cl H 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 4 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42nONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:1.0818,.7574,-1.2679;.7763,-1.998,-.562;.5682,-2.7993,.4863;-1.2301,-2.7831,-.8545;3.4168,.7914,-.4208;1.9836,.1756,-.3648;4.0628,.2223,.8489;1.6452,.3031,1.1076;2.9311,.1403,1.8864;2.0288,-1.3085,-.7591;3.3141,2.315,-.3041;4.1943,.4487,-1.6838;.4746,.5339,1.6973;-.3053,-1.9914,-1.3416;-.6439,-3.2401,.2671;4.8933,.8427,1.1878;4.4795,-.7679,.6517;3.0172,.9196,2.6446;2.9471,-.8124,2.4199;2.7818,-1.8509,-.1924;2.2922,-1.3946,-1.8136;4.3121,2.7451,-.208;2.8628,2.7682,-1.1894;2.7413,2.6391,.5683;5.1591,.9593,-1.6797;4.4026,-.6178,-1.7761;3.6628,.7686,-2.5824;.9315,1.6758,-1.0242;-.3693,-1.4241,-2.2555;-1.1221,-3.932,.9428;-.8642,.7181,1.0996;-3.4439,1.0476,.1025;-1.8496,-.2398,1.3285;-1.2178,1.8661,.3933;-2.4969,2.0356,-.1138;-3.1332,-.0895,.8291;-1.6121,-1.1254,1.9033;-.4975,2.6631,.2537;-2.7493,2.932,-.6635;-3.878,-.8532,1.0069;-5.0458,1.246,-.5322;.4812,.5601,2.7855; 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 1300 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 973 ENuc 2017.4965533947 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 6.509e-06 Time for diagonalization 0.378 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.205 sec Total time needed 0.585 sec 8 7 7 7 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 6 6 6 6 6 6 1 1 1 1 17 1 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42nONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:1.0818,.7574,-1.2679;.7763,-1.998,-.562;.5682,-2.7993,.4863;-1.2301,-2.7831,-.8545;3.4168,.7914,-.4208;1.9836,.1756,-.3648;4.0628,.2223,.8489;1.6452,.3031,1.1076;2.9311,.1403,1.8864;2.0288,-1.3085,-.7591;3.3141,2.315,-.3041;4.1943,.4487,-1.6838;.4746,.5339,1.6973;-.3053,-1.9914,-1.3416;-.6439,-3.2401,.2671;4.8933,.8427,1.1878;4.4795,-.7679,.6517;3.0172,.9196,2.6446;2.9471,-.8124,2.4199;2.7818,-1.8509,-.1924;2.2922,-1.3946,-1.8136;4.3121,2.7451,-.208;2.8628,2.7682,-1.1894;2.7413,2.6391,.5683;5.1591,.9593,-1.6797;4.4026,-.6178,-1.7761;3.6628,.7686,-2.5824;.9315,1.6758,-1.0242;-.3693,-1.4241,-2.2555;-1.1221,-3.932,.9428;-.8642,.7181,1.0996;-3.4439,1.0476,.1025;-1.8496,-.2398,1.3285;-1.2178,1.8661,.3933;-2.4969,2.0356,-.1138;-3.1332,-.0895,.8291;-1.6121,-1.1254,1.9033;-.4975,2.6631,.2537;-2.7493,2.932,-.6635;-3.878,-.8532,1.0069;-5.0458,1.246,-.5322;.4812,.5601,2.7855; 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 "WATER" 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42nONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:1.0818,.7574,-1.2679;.7763,-1.998,-.562;.5682,-2.7993,.4863;-1.2301,-2.7831,-.8545;3.4168,.7914,-.4208;1.9836,.1756,-.3648;4.0628,.2223,.8489;1.6452,.3031,1.1076;2.9311,.1403,1.8864;2.0288,-1.3085,-.7591;3.3141,2.315,-.3041;4.1943,.4487,-1.6838;.4746,.5339,1.6973;-.3053,-1.9914,-1.3416;-.6439,-3.2401,.2671;4.8933,.8427,1.1878;4.4795,-.7679,.6517;3.0172,.9196,2.6446;2.9471,-.8124,2.4199;2.7818,-1.8509,-.1924;2.2922,-1.3946,-1.8136;4.3121,2.7451,-.208;2.8628,2.7682,-1.1894;2.7413,2.6391,.5683;5.1591,.9593,-1.6797;4.4026,-.6178,-1.7761;3.6628,.7686,-2.5824;.9315,1.6758,-1.0242;-.3693,-1.4241,-2.2555;-1.1221,-3.932,.9428;-.8642,.7181,1.0996;-3.4439,1.0476,.1025;-1.8496,-.2398,1.3285;-1.2178,1.8661,.3933;-2.4969,2.0356,-.1138;-3.1332,-.0895,.8291;-1.6121,-1.1254,1.9033;-.4975,2.6631,.2537;-2.7493,2.932,-.6635;-3.878,-.8532,1.0069;-5.0458,1.246,-.5322;.4812,.5601,2.7855; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H Cl 1.5200 1.8900 1.8500 1.2000 2.3800 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! ( 0.6s) GEPOL surface points 1675 GEPOL Volume 2413.8504 GEPOL Surface-area 1129.9078 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.8s -1359.60874540 2017.49655339 -3377.10529879 -5866.51784591 2489.41254712 -0.02978835 -2714.61507791 1355.00633251 2.00339660 83.999580756038 83.999580756038 167.999161512076 -109.837604756258 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2656 -523.5927 -394.8067 -393.1044 -392.2158 -281.4617 -281.3745 -281.2769 -280.8020 -280.7586 -280.1106 -279.9269 -279.9261 -279.9036 -279.8661 -279.8640 -279.7832 -279.5606 -279.4147 -279.2800 -279.1249 -279.0708 -260.5671 -199.3986 -199.1730 -199.1659 -33.0059 -31.5533 -28.0231 -27.6088 -26.6689 -26.2078 -26.0755 -24.6383 -23.7671 -23.5723 -23.4205 -22.3203 -21.6819 -21.1240 -20.1977 -20.1373 -19.8387 -19.2296 -18.9540 -18.3049 -17.9480 -17.3508 -17.0818 -16.2898 -15.9081 -15.6419 -15.4803 -15.2519 -15.2265 -14.9200 -14.6336 -14.3195 -14.2566 -14.1721 -13.9523 -13.9076 -13.6779 -13.3763 -13.1772 -12.8216 -12.7843 -12.4848 -12.3106 -12.2101 -12.0182 -11.8453 -11.7394 -11.6022 -11.1901 -11.1637 -11.1212 -10.5543 -10.4449 -10.0606 -9.7487 -9.4595 -9.3861 -8.5376 1.3592 1.5122 2.2465 2.4100 2.9180 3.2656 3.4545 3.8258 3.9656 4.0601 4.3097 4.5317 4.6508 4.7772 4.8713 5.0555 5.0982 5.3302 5.3968 5.5002 5.5410 5.6821 5.7841 5.8965 5.9890 6.2664 6.2727 6.4463 6.6448 6.6583 6.8988 6.9477 7.0066 7.2052 7.4347 7.5789 7.6485 7.8039 7.9178 7.9712 8.1959 8.2547 8.4128 8.5981 8.6418 8.7543 8.9176 9.0072 9.0950 9.2253 9.3114 9.8180 9.8729 9.9741 10.0530 10.1701 10.1955 10.4103 10.6534 10.8315 10.9698 10.9990 11.0354 11.2320 11.4166 11.5238 11.6038 11.7847 11.8891 12.0119 12.0563 12.1604 12.2284 12.2855 12.3551 12.5326 12.7338 12.7958 12.9322 13.0436 13.1411 13.2751 13.3084 13.4348 13.4505 13.5999 13.6652 13.8656 13.9479 14.0195 14.0970 14.3643 14.3981 14.4729 14.5140 14.6098 14.6400 14.8414 14.8443 15.0426 15.1407 15.2148 15.4313 15.4425 15.5376 15.6059 15.7286 15.8469 16.0164 16.1234 16.1825 16.3131 16.4032 16.5619 16.6414 16.8163 16.8633 17.1113 17.2286 17.4855 17.5822 17.9350 18.0299 18.1117 18.2249 18.2755 18.4308 18.5644 18.7530 18.8348 19.0338 19.1934 19.4885 19.5521 19.7997 19.9345 20.0240 20.0265 20.2312 20.5427 20.8910 20.9470 21.2058 21.3610 21.4892 21.5846 21.6648 21.9365 22.2605 22.4492 22.5231 22.6494 22.7824 23.0525 23.1631 23.2440 23.3266 23.5013 23.5917 23.9585 24.3086 24.3524 24.5162 24.5398 25.0131 25.0680 25.2010 25.3709 25.4618 25.7389 25.8129 26.1124 26.2883 26.3917 26.8370 27.0676 27.1402 27.2894 27.5071 27.6668 27.8446 27.9344 28.0837 28.4718 28.5104 28.6163 28.7327 29.0750 29.2041 29.4772 29.5654 29.6678 29.8409 29.9504 30.0195 30.1780 30.3301 30.4738 30.5909 30.7716 30.8751 31.0877 31.2737 31.4340 31.4801 31.8334 31.9026 32.1050 32.2073 32.5305 32.6414 32.7191 32.9891 33.2278 33.3645 33.4677 33.4932 33.8238 33.9191 33.9936 34.4636 34.6267 34.7906 34.9729 35.1304 35.3685 35.3892 35.4665 35.6873 35.8699 36.0057 36.2398 36.4096 36.5253 36.5830 36.8627 36.9354 37.0733 37.2198 37.4279 37.4755 37.7312 37.8453 38.0715 38.1665 38.4066 38.5021 38.7129 38.8698 39.0282 39.0681 39.3138 39.4724 39.5309 39.7294 39.9926 40.3768 40.4608 40.5603 40.6795 40.7138 41.0301 41.2313 41.3840 41.5526 41.7141 41.8127 42.0155 42.1213 42.2808 42.5618 42.7349 42.9182 43.0152 43.1047 43.2954 43.4826 43.6543 43.7610 43.8537 43.9295 44.1093 44.2449 44.3737 44.5472 44.7236 45.0674 45.1830 45.3057 45.4340 45.5359 45.6314 46.1444 46.1803 46.3117 46.4445 46.5456 46.6689 46.8980 47.0733 47.2563 47.3782 47.5379 47.8878 48.1676 48.3115 48.5541 48.7190 48.8994 49.0742 49.2208 49.3769 49.5981 49.7485 49.9879 50.1668 50.2264 50.3530 50.5412 50.6350 51.0828 51.1967 51.3947 51.5258 51.6439 51.7855 52.0179 52.1798 52.2660 52.6016 52.6952 53.0208 53.0945 53.2043 53.3359 53.4671 53.9970 54.2503 54.7912 55.0613 55.3206 55.4550 55.7895 55.9666 56.4391 56.7905 56.9994 57.0467 57.3084 57.6137 57.9149 58.1768 58.3687 58.4263 58.7275 58.8976 59.1415 59.4244 59.5844 59.6368 59.9687 59.9763 60.1821 60.5433 60.7714 60.9153 61.5132 61.6722 61.7205 62.0526 62.5217 62.7217 62.7576 62.9422 63.0071 63.2924 63.6701 63.8347 64.4501 64.6230 64.8431 65.0974 65.3484 65.4803 65.6552 66.1169 66.2602 66.3495 66.4967 66.8010 67.0544 67.2434 67.4761 67.9395 68.1274 68.2514 68.8796 68.9587 69.2751 69.9199 70.1815 70.5747 71.0087 71.6317 71.8447 71.9441 72.3270 72.5799 73.1078 73.2942 73.4744 73.7011 73.8907 74.1103 74.3074 74.4479 74.8851 75.0409 75.4256 75.5455 75.9828 76.1966 76.3171 76.6556 76.9238 77.1285 77.2906 77.3954 77.7537 77.8171 77.9673 78.2092 78.3315 78.5391 78.7816 78.9305 79.0616 79.3431 79.4942 79.7723 79.9392 80.0012 80.0868 80.2587 80.4905 80.7140 81.0195 81.1553 81.4643 81.6166 81.7003 81.8567 82.0963 82.3199 82.4105 82.5214 82.5724 82.7024 82.7592 83.0006 83.0586 83.2672 83.4645 83.7881 83.8369 83.9963 84.2374 84.5007 84.5452 84.6856 84.9982 85.1226 85.2113 85.2438 85.6402 85.8272 85.9454 86.0041 86.2672 86.3228 86.5055 86.6915 86.8838 87.0597 87.1058 87.1459 87.5364 87.7268 87.8172 88.0112 88.1417 88.3315 88.3626 88.5742 88.7831 88.9504 88.9948 89.1825 89.4224 89.5439 89.6303 89.7914 90.0418 90.1121 90.2278 90.3599 90.5726 90.6665 90.9299 91.0951 91.1345 91.3883 91.6688 91.8288 91.9362 92.0514 92.1134 92.2827 92.6788 92.8357 92.9378 93.0672 93.1178 93.3665 93.6034 93.6813 93.8143 93.8712 93.9662 94.3093 94.4718 94.5268 94.8033 94.9157 95.1027 95.1505 95.2087 95.4924 95.5635 95.8612 96.1530 96.3378 96.5216 96.5919 96.8891 97.0283 97.2084 97.4081 97.4625 97.7609 97.9249 98.1488 98.3058 98.4018 98.4133 98.5469 98.7613 98.8100 99.0764 99.4721 99.5042 99.6876 99.8315 100.0890 100.2313 100.4401 100.6090 100.7771 100.8537 100.9030 101.0264 101.2820 101.7016 101.9962 102.2507 102.2936 102.4329 102.5963 102.7230 103.0606 103.2343 103.3765 103.5203 103.5775 103.8368 104.0086 104.0663 104.2980 104.5510 104.6136 104.6750 105.0507 105.1753 105.3079 105.6577 105.7972 106.0010 106.1148 106.3423 106.5535 106.6873 106.9490 107.0297 107.1208 107.3561 107.4493 107.4743 107.6822 108.1248 108.2169 108.4725 108.5243 108.6948 108.7742 108.9665 109.2318 109.2931 109.7027 109.8309 109.9376 110.1133 110.3564 110.4626 110.6594 110.8341 110.8895 111.3057 111.6595 111.8295 111.9883 112.2165 112.4297 112.6105 112.6456 112.8222 113.1937 113.3707 113.3922 113.7407 113.7871 113.9341 114.3727 114.4944 114.7039 114.7501 114.8618 115.0599 115.2386 115.4890 115.6317 116.0831 116.3906 116.4590 116.5420 116.7642 116.9793 117.0235 117.2379 117.4544 117.4761 117.6842 117.9036 118.0152 118.4396 118.5040 118.7844 118.9477 118.9848 119.3382 119.5478 119.6847 119.7723 119.9393 119.9848 120.1129 120.3126 120.5277 120.7766 120.8170 121.0201 121.1840 121.5329 121.9598 122.0861 122.1464 122.6193 122.7658 122.7973 123.4638 123.5052 123.6792 123.9366 124.1054 124.5322 124.8881 125.0847 125.1637 125.3981 125.6465 126.0776 126.3317 126.6398 126.7760 127.0077 127.2752 127.5457 128.0325 128.3346 128.3867 128.7385 128.8781 129.1355 129.3090 129.7057 129.7655 129.8228 130.2270 130.3020 130.9214 131.1353 131.2854 131.5262 131.8253 131.9442 132.0200 132.2169 132.3185 132.6218 132.7736 132.9286 133.0650 133.3192 133.6998 133.8095 134.0245 134.3496 134.4871 134.5200 135.0126 135.1014 135.4557 135.7377 136.0654 136.1825 136.5583 136.7239 137.0495 137.2827 137.4554 137.7311 137.8997 138.0239 138.3801 138.6677 138.8848 138.9360 139.3007 139.7305 139.8655 140.3974 140.6948 140.9130 140.9955 141.2012 141.4807 141.6836 141.7827 142.1977 142.3090 142.4206 142.7887 143.2411 143.7244 143.9419 144.3988 144.5126 144.6773 144.9311 145.3833 145.7801 146.0424 146.4368 146.5434 146.6227 146.7239 147.2915 147.5300 147.8027 147.9404 148.2827 148.4203 148.5919 148.8166 148.9244 149.3872 149.7844 149.9334 150.1339 150.3448 150.6487 150.8056 150.9612 151.2467 151.5468 152.0428 152.5381 152.7152 153.0271 153.5937 153.7659 154.0235 154.5861 154.6150 155.0093 155.3776 155.4380 155.9069 156.0729 156.5870 156.9460 157.0427 157.4990 157.6723 157.8314 158.4699 158.6860 158.9404 159.4733 159.5568 159.8700 160.1215 160.3647 160.7100 161.0093 161.1719 161.7907 162.2058 162.7217 162.9790 163.1152 165.2065 167.7990 168.4254 169.4776 171.3561 171.7705 172.9177 176.6810 178.5008 181.7712 183.4015 186.8364 187.6650 189.1338 192.8251 196.8472 197.1978 205.8307 210.3544 221.6390 222.9630 223.5052 227.2000 229.5579 294.8816 297.3857 312.4905 617.1313 624.6213 627.3961 630.4804 631.5480 635.1019 635.4380 637.8358 640.1623 641.3881 642.4786 645.3733 646.1818 648.7264 650.3185 651.5903 656.1281 711.8388 879.1920 884.6035 903.4222 1212.2065 -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 O N N N 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 C C C C C C H H H H Cl H -0.423268 0.132418 -0.343259 -0.403545 0.221669 0.650737 -0.246542 -0.403246 -0.095365 -0.213605 -0.380897 -0.351168 -0.030328 0.068372 0.023509 0.081223 0.087658 0.102731 0.094511 0.134468 0.142632 0.101147 0.098260 0.114906 0.105182 0.091989 0.101037 0.223735 0.160459 0.165289 0.055850 0.113762 -0.216707 -0.212195 -0.184164 -0.167417 0.148386 0.150166 0.144014 0.139193 -0.107625 0.126026 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 O N N N 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 C C C C C C H H H H Cl H 8.4233 6.8676 7.3433 7.4035 5.7783 5.3493 6.2465 6.4032 6.0954 6.2136 6.3809 6.3512 6.0303 5.9316 5.9765 0.9188 0.9123 0.8973 0.9055 0.8655 0.8574 0.8989 0.9017 0.8851 0.8948 0.9080 0.8990 0.7763 0.8395 0.8347 5.9442 5.8862 6.2167 6.2122 6.1842 6.1674 0.8516 0.8498 0.8560 0.8608 17.1076 0.8740 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 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 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 17.0000 1.0000 -0.4233 0.1324 -0.3433 -0.4035 0.2217 0.6507 -0.2465 -0.4032 -0.0954 -0.2136 -0.3809 -0.3512 -0.0303 0.0684 0.0235 0.0812 0.0877 0.1027 0.0945 0.1345 0.1426 0.1011 0.0983 0.1149 0.1052 0.0920 0.1010 0.2237 0.1605 0.1653 0.0558 0.1138 -0.2167 -0.2122 -0.1842 -0.1674 0.1484 0.1502 0.1440 0.1392 -0.1076 0.1260 2.0289 3.3758 2.8689 3.0133 3.7850 3.5130 4.0031 3.9104 3.8358 3.9059 3.9327 3.8992 3.7187 4.0560 4.0691 1.0155 1.0092 1.0056 1.0139 1.0090 0.9948 1.0070 1.0071 0.9948 1.0024 0.9998 1.0117 1.0265 1.0108 0.9959 3.5259 3.8079 3.9500 3.9589 4.0287 4.0019 1.0040 0.9994 1.0077 1.0088 1.1983 0.9959 2.0289 3.3758 2.8689 3.0133 3.7850 3.5130 4.0031 3.9104 3.8358 3.9059 3.9327 3.8992 3.7187 4.0560 4.0691 1.0155 1.0092 1.0056 1.0139 1.0090 0.9948 1.0070 1.0071 0.9948 1.0024 0.9998 1.0117 1.0265 1.0108 0.9959 3.5259 3.8079 3.9500 3.9589 4.0287 4.0019 1.0040 0.9994 1.0077 1.0088 1.1983 0.9959 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9382 0.9789 1.0604 0.8830 1.3585 1.6396 1.5702 1.3821 0.9950 0.9365 0.8778 0.9073 0.8282 0.7708 0.9392 1.0019 1.0167 0.9484 0.1085 1.8945 0.9983 0.9903 1.0028 0.9971 0.9918 0.9949 0.9887 0.9924 0.9906 0.9950 0.8605 0.9887 0.9597 0.9658 1.3364 1.3049 1.3771 1.3783 0.9859 1.4571 0.9873 1.4822 0.9821 0.9819 0.9860 0 5 0 27 1 2 1 9 1 13 2 14 3 13 3 14 4 5 4 6 4 10 4 11 5 7 5 9 6 8 6 15 6 16 7 8 7 9 7 12 8 17 8 18 9 19 9 20 10 21 10 22 10 23 11 24 11 25 11 26 12 30 12 41 13 28 14 29 30 32 30 33 31 34 31 35 31 40 32 35 32 36 33 34 33 37 34 38 35 39 -0.026384251 -1359.635129646213 39.58063 -36.76539 2.81524 4.48821 -3.18263 1.30558 1.40532 -1.11118 0.29414 3.11715 7.92317