Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl N N N 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 2 2 2 2 3 3 3 3 3 3 3 3 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 4 4 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41nClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:4.7416,1.1706,.2642;-3.3226,.5728,.094;-3.5332,.7871,1.3959;-3.6104,2.7155,.2626;-1.4794,-3.5111,-1.4527;-1.5899,-1.2048,-.2261;-1.3131,-1.4989,1.2686;-3.0638,-.738,-.4312;-.6491,-.1953,-.8784;-.0183,-2.2533,1.5916;1.2342,-1.4758,1.304;-1.5116,-2.4883,-.9279;-.2571,-.3337,-2.2066;-.2176,.9229,-.1706;1.6606,-.4808,2.1789;1.952,-1.6731,.1294;.5777,.6008,-2.8022;.6212,1.8535,-.7629;-3.3667,1.7332,-.5683;1.0289,1.6936,-2.0789;2.7448,.3279,1.8765;3.0354,-.872,-.195;-3.6985,2.0834,1.4502;3.4135,.134,.6787;-2.1491,-2.0952,1.6404;-1.347,-.5648,1.8278;-3.289,-.7141,-1.4961;-3.747,-1.4442,.0394;.0003,-3.2095,1.0629;-.0599,-2.4998,2.6549;-.5864,-1.1828,-2.7939;-.5088,1.0748,.8599;1.1284,-.3161,3.1088;1.6535,-2.4531,-.5616;.8791,.4659,-3.8331;.9637,2.703,-.1863;-3.2271,1.8058,-1.6356;1.6925,2.4158,-2.5368;3.0549,1.1053,2.5623;3.5684,-1.0259,-1.1236;-3.9007,2.5932,2.3795; 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 1365 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 993 ENuc 2179.8955713754 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 4.795e-06 Time for diagonalization 0.564 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.524 sec Total time needed 1.092 sec 17 7 7 7 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 1 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41nClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:4.7416,1.1706,.2642;-3.3226,.5728,.094;-3.5332,.7871,1.3959;-3.6104,2.7155,.2626;-1.4794,-3.5111,-1.4527;-1.5899,-1.2048,-.2261;-1.3131,-1.4989,1.2686;-3.0638,-.738,-.4312;-.6491,-.1953,-.8784;-.0183,-2.2533,1.5916;1.2342,-1.4758,1.304;-1.5116,-2.4883,-.9279;-.2571,-.3337,-2.2066;-.2176,.9229,-.1706;1.6606,-.4807,2.1789;1.952,-1.6731,.1294;.5777,.6008,-2.8022;.6212,1.8535,-.7629;-3.3667,1.7332,-.5683;1.0289,1.6936,-2.0789;2.7448,.3279,1.8765;3.0354,-.872,-.195;-3.6985,2.0834,1.4502;3.4135,.134,.6787;-2.1491,-2.0952,1.6404;-1.347,-.5648,1.8278;-3.289,-.7141,-1.4961;-3.747,-1.4442,.0394;.0003,-3.2095,1.0629;-.0599,-2.4998,2.6549;-.5864,-1.1828,-2.7939;-.5087,1.0748,.86;1.1284,-.3161,3.1088;1.6535,-2.4531,-.5616;.8791,.4659,-3.8331;.9637,2.703,-.1863;-3.2271,1.8058,-1.6356;1.6925,2.4158,-2.5368;3.0549,1.1053,2.5623;3.5684,-1.0259,-1.1236;-3.9007,2.5932,2.3795; 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" 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41nClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:4.7416,1.1706,.2642;-3.3226,.5728,.094;-3.5332,.7871,1.3959;-3.6104,2.7155,.2626;-1.4794,-3.5111,-1.4527;-1.5899,-1.2048,-.2261;-1.3131,-1.4989,1.2686;-3.0638,-.738,-.4312;-.6491,-.1953,-.8784;-.0183,-2.2533,1.5916;1.2342,-1.4758,1.304;-1.5116,-2.4883,-.9279;-.2571,-.3337,-2.2066;-.2176,.9229,-.1706;1.6606,-.4808,2.1789;1.952,-1.6731,.1294;.5777,.6008,-2.8022;.6212,1.8535,-.7629;-3.3667,1.7332,-.5683;1.0289,1.6936,-2.0789;2.7448,.3279,1.8765;3.0354,-.872,-.195;-3.6985,2.0834,1.4502;3.4135,.134,.6787;-2.1491,-2.0952,1.6404;-1.347,-.5648,1.8278;-3.289,-.7141,-1.4961;-3.747,-1.4442,.0394;.0003,-3.2095,1.0629;-.0599,-2.4998,2.6549;-.5864,-1.1828,-2.7939;-.5088,1.0748,.8599;1.1284,-.3161,3.1088;1.6535,-2.4531,-.5616;.8791,.4659,-3.8331;.9637,2.703,-.1863;-3.2271,1.8058,-1.6356;1.6925,2.4158,-2.5368;3.0549,1.1053,2.5623;3.5684,-1.0259,-1.1236;-3.9007,2.5932,2.3795; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl N C H 2.3800 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! ( 0.5s) GEPOL surface points 1486 GEPOL Volume 2586.4106 GEPOL Surface-area 1171.6322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -1413.53884343 2179.89557138 -3593.43441481 -6259.29459117 2665.86017636 -0.02913221 -2822.28183940 1408.74299596 2.00340435 87.999849307048 87.999849307048 175.999698614096 -115.432418760136 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2335 -395.0638 -393.2892 -392.7709 -392.3956 -281.6663 -281.5472 -281.3709 -281.3370 -281.1331 -280.9827 -280.3365 -280.0401 -279.9764 -279.8976 -279.8931 -279.8107 -279.8052 -279.7760 -279.7629 -279.7403 -279.7348 -279.7335 -279.7051 -260.5334 -199.3648 -199.1397 -199.1325 -33.2283 -28.6103 -28.2184 -27.5818 -27.1397 -26.4868 -26.2454 -25.7295 -24.3304 -23.7465 -23.6225 -23.5022 -22.7770 -21.7916 -20.5650 -20.2243 -19.8325 -19.7210 -19.4546 -19.1086 -18.7340 -17.8131 -17.5043 -16.8352 -16.6780 -16.1290 -15.9272 -15.6092 -15.3797 -15.2988 -14.9891 -14.8390 -14.6845 -14.4360 -14.2669 -14.1853 -14.0752 -13.9235 -13.8214 -13.3174 -13.2840 -13.0139 -12.7724 -12.6286 -12.4218 -12.2265 -12.0599 -11.8839 -11.8520 -11.7204 -11.5075 -11.4339 -11.1321 -10.7416 -10.6533 -10.0001 -9.6360 -9.4549 -9.2322 -8.5937 1.2660 1.3949 1.6491 1.7993 1.9723 2.7576 2.8476 3.0346 3.2746 3.4126 3.7541 3.8935 4.0753 4.3856 4.4829 4.6791 4.7375 4.8593 5.0979 5.1871 5.2167 5.3135 5.4804 5.5638 5.7218 5.9064 6.0014 6.1063 6.2231 6.2419 6.3817 6.4310 6.7140 6.8867 7.0741 7.2859 7.3660 7.6393 7.8096 7.9407 7.9912 8.0386 8.2280 8.3267 8.3857 8.4357 8.6024 8.6523 8.7170 8.9911 9.0781 9.1484 9.3126 9.4195 9.5623 9.6166 9.8250 9.9984 10.0414 10.2311 10.3443 10.5449 10.6750 10.7799 10.9248 10.9670 11.0462 11.1363 11.2656 11.3808 11.4754 11.6120 11.6759 11.7762 11.8771 11.9687 12.2072 12.3107 12.4253 12.5898 12.6124 12.7066 12.8975 12.9807 13.0819 13.2907 13.3652 13.4282 13.5295 13.5738 13.6990 13.7436 13.8171 13.8938 13.9730 14.1533 14.2175 14.3351 14.4239 14.5766 14.6350 14.7257 14.7909 14.8677 14.9838 15.0618 15.2239 15.3074 15.5384 15.5644 15.7284 15.9001 15.9443 16.0133 16.1294 16.1642 16.3986 16.5063 16.5365 16.8272 16.8741 17.0586 17.2589 17.3771 17.5381 17.6075 17.6634 17.7283 18.0276 18.1925 18.4635 18.4847 18.5321 18.6746 18.8188 18.9323 19.1470 19.4110 19.4670 19.5992 19.7101 20.0593 20.1985 20.3608 20.4994 20.6805 20.8798 20.9806 21.1685 21.2139 21.2905 21.5166 21.5992 21.7682 21.8823 22.0535 22.2605 22.3201 22.4166 22.5816 22.6258 22.8175 23.0073 23.2002 23.3035 23.4346 23.6308 23.6863 23.8209 24.0110 24.2831 24.4905 24.6924 24.8061 24.9566 25.1693 25.3194 25.3840 25.4331 25.9903 26.0466 26.2860 26.3898 26.5717 26.7011 26.7613 26.8188 27.1148 27.3606 27.4545 27.9303 28.1302 28.1922 28.3059 28.5616 28.6429 28.9254 29.1613 29.3076 29.3986 29.6323 29.7077 29.8556 29.9949 30.1443 30.3578 30.4543 30.7202 30.7728 31.1042 31.2723 31.4023 31.6876 31.6998 31.8126 31.8565 32.1268 32.2673 32.3900 32.5778 32.7538 32.8897 32.9386 33.0790 33.2802 33.4356 33.7720 33.8280 33.9479 33.9982 34.2030 34.3700 34.4181 34.6344 34.8539 35.2231 35.3683 35.4454 35.5073 35.7401 35.9727 36.1792 36.2651 36.3333 36.6402 36.7649 36.9859 37.1782 37.2305 37.3092 37.4097 37.4772 37.6912 37.9869 38.2305 38.2488 38.4157 38.4512 38.5787 38.7924 39.0515 39.1436 39.2710 39.3727 39.5030 39.6800 39.8328 39.9303 40.1478 40.2019 40.4136 40.4799 40.5153 40.6906 41.1177 41.1903 41.4699 41.6388 41.6992 41.8060 42.0171 42.2238 42.4624 42.6488 42.7523 42.9096 42.9886 43.2061 43.4983 43.6682 43.7032 43.8219 43.8670 43.9762 44.0642 44.2332 44.5475 44.5888 44.8654 44.9673 45.1426 45.2494 45.5312 45.6457 45.8777 46.0992 46.2972 46.3775 46.4964 46.5614 46.7929 46.8891 47.0213 47.1843 47.4881 47.6235 47.6600 47.9748 48.1223 48.3244 48.4057 48.6247 48.7899 49.0682 49.2417 49.3304 49.5086 49.7150 49.8950 50.2012 50.4082 50.4468 50.7212 50.9310 50.9755 51.1136 51.3978 51.6825 51.8022 52.0398 52.0602 52.3321 52.6642 52.7921 52.8802 52.9055 53.1627 53.3455 53.5157 53.8292 54.0238 54.2729 54.4415 54.6346 55.0263 55.1992 55.3542 55.7093 56.0184 56.1061 56.2372 56.5276 56.7367 57.1649 57.2685 57.4377 57.7614 57.9679 57.9856 58.2511 58.4436 58.7217 58.8302 59.1525 59.3582 59.4637 59.5543 59.9866 60.1062 60.2480 60.5581 60.8917 61.1658 61.2573 61.4365 61.6468 62.0463 62.3974 62.7060 63.0377 63.2494 63.5954 63.9119 64.2428 64.2980 64.6030 64.7739 64.9726 65.0671 65.5222 65.7626 65.8200 65.8922 66.2120 66.4248 66.5541 66.9045 67.2346 67.3369 67.5698 67.7254 67.9258 68.1546 68.3774 68.7027 68.9456 69.1388 69.5470 69.7302 69.8911 70.0693 70.8072 70.9731 71.3802 71.6037 71.8100 72.0316 72.7530 73.3137 73.5380 73.6401 74.0429 74.2725 74.4930 74.7544 74.8557 75.2239 75.2687 75.7221 75.7654 75.9695 76.1754 76.3132 76.7550 76.8863 77.0025 77.2320 77.4984 77.7873 77.8880 78.0685 78.0953 78.3514 78.4939 78.5924 78.7396 78.9229 79.1123 79.3365 79.5066 79.6685 79.7379 79.8389 80.0792 80.2728 80.5232 80.9369 81.0600 81.1978 81.3538 81.6216 81.7373 81.8675 81.9571 82.1981 82.4993 82.5323 82.7636 82.7888 82.9832 83.1903 83.2334 83.3961 83.7005 83.8973 84.0895 84.2469 84.4670 84.5188 84.7030 84.8655 85.0462 85.2371 85.2948 85.5025 85.6557 85.7549 86.0367 86.0838 86.2897 86.3150 86.4804 86.5642 86.7015 86.8093 86.9053 87.1349 87.1867 87.3389 87.5465 87.8747 87.9050 88.0913 88.1901 88.4923 88.6084 88.7932 88.8211 88.9107 89.2219 89.2473 89.5636 89.5720 89.7196 89.8712 90.1416 90.1549 90.3833 90.5297 90.6221 90.7290 90.9015 91.0469 91.1367 91.2456 91.3486 91.6902 91.7590 91.9790 92.1535 92.2034 92.4410 92.6115 92.6987 92.8100 92.9369 93.2124 93.3273 93.4722 93.5224 93.6231 93.9764 94.0066 94.1958 94.2186 94.4246 94.5714 94.6448 94.8092 94.9316 95.0391 95.2104 95.4648 95.5933 95.6391 95.7895 95.9829 96.0838 96.4008 96.6392 96.6693 96.9731 97.0996 97.3355 97.4861 97.6434 97.8932 97.9334 98.1863 98.4060 98.6312 98.8069 98.9941 99.1628 99.4569 99.5522 99.6468 99.7736 99.9959 100.0670 100.2682 100.2892 100.5325 100.8596 101.0606 101.1878 101.3616 101.6562 101.7622 101.8544 102.2024 102.2429 102.4825 103.0254 103.2245 103.3451 103.6496 103.8765 104.0074 104.0505 104.2476 104.3142 104.4660 104.6109 104.8721 105.1550 105.2597 105.3710 105.5841 105.7818 105.8882 105.9584 106.0883 106.3246 106.4763 106.6630 106.8642 107.0343 107.2884 107.3678 107.5204 107.5298 107.7090 107.8551 108.1052 108.3794 108.4033 108.5255 108.7082 108.7892 109.1345 109.1762 109.2219 109.5430 109.7018 109.7174 109.8938 110.0460 110.2512 110.6176 110.6869 110.9252 111.0693 111.2543 111.3264 111.5725 111.8331 112.1545 112.2004 112.3411 112.4933 112.7824 112.8994 113.0529 113.2017 113.3324 113.7327 113.7538 114.0069 114.3806 114.6019 114.7464 114.8012 115.0944 115.3653 115.5521 115.9602 116.0789 116.4474 116.6414 116.7940 116.9834 117.3451 117.4374 117.5622 117.8060 117.9665 118.1693 118.1844 118.4972 118.7162 118.7718 118.9052 119.2743 119.4194 119.4530 119.5906 119.7091 119.8828 120.0477 120.1031 120.2921 120.5129 120.6493 120.7014 120.9224 121.1588 121.4913 121.7438 121.8074 122.0090 122.2853 122.4012 122.5969 122.8907 123.2146 123.3933 123.6052 123.8697 124.1894 124.2556 124.8033 125.0248 125.1565 125.9211 126.1827 126.6682 126.7705 126.9432 127.1122 127.4462 127.5960 127.7737 127.8561 128.1523 128.1662 128.7317 128.8757 129.0430 129.2806 129.6313 129.8342 130.0149 130.3652 130.3913 130.9291 131.0780 131.3749 131.4262 131.7421 131.9952 132.2825 132.5299 132.7192 132.8057 132.8343 132.9760 133.1497 133.5291 133.7207 134.0834 134.1656 134.4831 134.7904 134.8650 135.1777 135.2740 135.3944 135.9721 136.0706 136.1559 136.8785 137.1534 137.3008 137.6009 137.7736 138.0504 138.4062 138.4971 138.7320 138.8705 139.0297 139.1662 139.3553 139.4381 139.8227 140.0813 140.3603 140.5383 141.0088 141.1133 141.3983 141.6817 142.0520 142.5637 142.9115 143.5129 143.7853 144.0293 144.4835 144.6710 145.0298 145.2224 145.5550 145.8195 146.0718 146.1822 146.7571 146.9060 147.1916 147.6060 147.8864 148.2446 148.3733 148.7474 148.9883 149.1347 149.3848 149.6567 149.8961 150.0650 150.6008 150.6891 151.0371 151.4651 151.7341 152.0808 152.2909 152.8364 153.0870 153.3986 153.7245 153.9703 154.2811 154.5376 154.9053 155.6601 156.0508 156.2227 156.7657 156.9470 157.3487 157.4676 157.8424 158.3226 158.7510 159.0641 159.1435 159.7508 159.9061 160.1129 160.7011 161.6345 161.6786 162.2513 162.9771 163.1719 163.2957 165.0920 165.7797 167.3738 168.1140 168.6764 170.8783 171.6311 172.4968 172.7074 173.4922 176.1584 179.0594 183.2661 185.0956 196.7627 221.7837 223.0717 224.4966 227.3856 229.8127 295.3188 297.5414 312.9674 618.5217 625.2833 629.2169 631.5530 634.7107 635.0210 635.8332 636.1363 637.3521 638.2454 639.2447 640.3451 641.9174 643.4082 644.2144 647.5065 649.1787 656.4040 659.8616 713.0400 878.9174 880.6679 883.9764 903.0022 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 Cl N N N 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 -0.110606 0.135417 -0.362920 -0.397574 -0.066945 0.671650 -0.199686 -0.148939 -0.127654 -0.123944 0.122307 -0.387346 -0.161862 -0.212161 -0.262952 -0.199183 -0.162977 -0.151392 0.058711 -0.147210 -0.121253 -0.144530 0.074599 0.095737 0.112767 0.101458 0.148382 0.145674 0.103159 0.107459 0.132587 0.139568 0.137773 0.135163 0.157459 0.147705 0.173026 0.153638 0.139004 0.133737 0.162154 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 Cl N N N 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 17.1106 6.8646 7.3629 7.3976 7.0669 5.3283 6.1997 6.1489 6.1277 6.1239 5.8777 6.3873 6.1619 6.2122 6.2630 6.1992 6.1630 6.1514 5.9413 6.1472 6.1213 6.1445 5.9254 5.9043 0.8872 0.8985 0.8516 0.8543 0.8968 0.8925 0.8674 0.8604 0.8622 0.8648 0.8425 0.8523 0.8270 0.8464 0.8610 0.8663 0.8378 17.0000 7.0000 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 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 -0.1106 0.1354 -0.3629 -0.3976 -0.0669 0.6717 -0.1997 -0.1489 -0.1277 -0.1239 0.1223 -0.3873 -0.1619 -0.2122 -0.2630 -0.1992 -0.1630 -0.1514 0.0587 -0.1472 -0.1213 -0.1445 0.0746 0.0957 0.1128 0.1015 0.1484 0.1457 0.1032 0.1075 0.1326 0.1396 0.1378 0.1352 0.1575 0.1477 0.1730 0.1536 0.1390 0.1337 0.1622 1.1936 3.3285 2.8600 3.0306 3.1116 3.4393 3.8493 3.8844 3.5770 3.8645 3.4721 4.1309 3.9050 3.8941 3.9782 3.9468 3.9165 3.9045 4.0671 3.8894 3.9454 3.9277 4.0289 3.7744 1.0167 1.0231 0.9973 1.0072 1.0138 1.0050 1.0159 1.0060 1.0042 1.0055 0.9917 0.9965 0.9938 0.9911 1.0051 1.0094 0.9946 1.1936 3.3285 2.8600 3.0306 3.1116 3.4393 3.8493 3.8844 3.5770 3.8645 3.4721 4.1309 3.9050 3.8941 3.9782 3.9468 3.9165 3.9045 4.0671 3.8894 3.9454 3.9277 4.0289 3.7744 1.0167 1.0231 0.9973 1.0072 1.0138 1.0050 1.0159 1.0060 1.0042 1.0055 0.9917 0.9965 0.9938 0.9911 1.0051 1.0094 0.9946 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9782 1.0259 0.8802 1.3346 0.1025 1.6257 1.5934 1.3717 3.0418 0.8220 0.8135 0.8834 0.8764 0.9264 0.9995 0.9884 0.9977 0.9923 1.3190 1.2278 0.8834 1.0323 1.0115 1.3197 1.2937 1.4464 0.9868 1.4408 1.0196 1.4418 1.0127 1.4217 1.0088 1.4134 0.9872 1.3846 0.9998 0.9585 0.9900 1.3602 0.9906 1.3473 0.9973 0.9632 0 23 1 2 1 7 1 18 2 18 2 22 3 18 3 22 4 11 5 6 5 7 5 8 5 11 6 9 6 24 6 25 7 26 7 27 8 12 8 13 9 10 9 28 9 29 10 14 10 15 12 16 12 30 13 17 13 31 14 20 14 32 15 21 15 33 16 19 16 34 17 19 17 35 18 36 19 37 20 23 20 38 21 23 21 39 22 40 -0.028028174 -1413.566871607374 -12.02148 11.52512 -0.49635 -4.68671 4.80472 0.11800 1.22078 -1.08739 0.13339 0.52734 1.34039