Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N 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 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:5.1217,4.2688,-.4895;-1.3218,-1.2836,1.998;-1.9718,-3.1689,.0059;-2.4271,-3.6385,1.1706;-3.5034,-4.6752,-.4124;-1.2492,-.8706,.6378;-2.549,-.1293,.1936;-.1051,.1907,.4797;-2.2703,1.2878,.7164;-.8156,1.5522,.3536;-.9261,-2.1588,-.1108;.9158,-.0394,-.6443;-3.8542,-.6745,.7675;-2.6715,-.0908,-1.3327;1.9784,1.024,-.6297;-2.6387,-3.8172,-.9338;2.9597,1.0286,.3601;1.9968,2.0429,-1.5768;3.9286,2.018,.4119;2.9583,3.0438,-1.5429;-3.3566,-4.533,.8945;3.9167,3.0223,-.5443;.454,.1561,1.4184;-2.4157,1.3328,1.8012;-2.9578,2.0176,.285;-.749,1.9218,-.6722;-.3567,2.3107,.9875;-.0031,-2.5989,.2693;-.8013,-1.995,-1.1774;.4201,-.0395,-1.6176;1.3962,-1.0139,-.5277;-4.1335,-1.6443,.3532;-3.8404,-.7577,1.8543;-4.6649,.0112,.5133;-1.7628,.2412,-1.8351;-2.9392,-1.0633,-1.7495;-3.4653,.6033,-1.6143;-1.6409,-.5599,2.55;-2.4598,-3.6497,-1.984;2.9732,.2435,1.1071;1.2499,2.0601,-2.3611;4.6827,2.0032,1.1873;2.9554,3.8274,-2.2885;-3.8998,-5.0563,1.6644;-2.1214,-3.2214,2.0484; 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 1333 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 170 Dim 1015 ENuc 1978.5035882756 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 7.548e-06 Time for diagonalization 0.362 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.233 sec Total time needed 0.600 sec 17 8 7 7 7 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 1 1 1 1 1 1 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:5.1217,4.2688,-.4895;-1.3218,-1.2836,1.998;-1.9718,-3.1689,.0059;-2.4271,-3.6385,1.1706;-3.5034,-4.6752,-.4124;-1.2492,-.8706,.6378;-2.549,-.1293,.1936;-.1051,.1907,.4797;-2.2703,1.2878,.7164;-.8156,1.5522,.3536;-.9261,-2.1588,-.1108;.9158,-.0394,-.6443;-3.8542,-.6745,.7675;-2.6715,-.0908,-1.3327;1.9784,1.024,-.6297;-2.6387,-3.8172,-.9338;2.9597,1.0286,.3601;1.9968,2.0429,-1.5768;3.9286,2.018,.4119;2.9583,3.0438,-1.5429;-3.3566,-4.533,.8945;3.9167,3.0223,-.5443;.454,.1561,1.4184;-2.4157,1.3328,1.8012;-2.9578,2.0176,.285;-.749,1.9218,-.6722;-.3567,2.3107,.9875;-.0031,-2.5989,.2693;-.8013,-1.995,-1.1774;.4201,-.0395,-1.6176;1.3962,-1.0139,-.5277;-4.1335,-1.6443,.3532;-3.8404,-.7577,1.8543;-4.6649,.0112,.5133;-1.7628,.2412,-1.8351;-2.9392,-1.0633,-1.7495;-3.4653,.6033,-1.6143;-1.6409,-.5599,2.55;-2.4598,-3.6497,-1.984;2.9732,.2435,1.1071;1.2499,2.0601,-2.3611;4.6827,2.0032,1.1873;2.9554,3.8274,-2.2885;-3.8998,-5.0563,1.6644;-2.1214,-3.2214,2.0484; 1 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 5 cpcm smd true smdsolvent "WATER" 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:5.1217,4.2688,-.4895;-1.3218,-1.2836,1.998;-1.9718,-3.1689,.0059;-2.4271,-3.6385,1.1706;-3.5034,-4.6752,-.4124;-1.2492,-.8706,.6378;-2.549,-.1293,.1936;-.1051,.1907,.4797;-2.2703,1.2878,.7164;-.8156,1.5522,.3536;-.9261,-2.1588,-.1108;.9158,-.0394,-.6443;-3.8542,-.6745,.7675;-2.6715,-.0908,-1.3327;1.9784,1.024,-.6297;-2.6387,-3.8172,-.9338;2.9597,1.0286,.3601;1.9968,2.0429,-1.5768;3.9286,2.018,.4119;2.9583,3.0438,-1.5429;-3.3566,-4.533,.8945;3.9167,3.0223,-.5443;.454,.1561,1.4184;-2.4157,1.3328,1.8012;-2.9578,2.0176,.285;-.749,1.9218,-.6722;-.3567,2.3107,.9875;-.0031,-2.5989,.2693;-.8013,-1.995,-1.1774;.4201,-.0395,-1.6176;1.3962,-1.0139,-.5277;-4.1335,-1.6443,.3532;-3.8404,-.7577,1.8543;-4.6649,.0112,.5133;-1.7628,.2412,-1.8351;-2.9392,-1.0633,-1.7495;-3.4653,.6033,-1.6143;-1.6409,-.5599,2.55;-2.4598,-3.6497,-1.984;2.9732,.2435,1.1071;1.2499,2.0601,-2.3611;4.6827,2.0032,1.1873;2.9554,3.8274,-2.2885;-3.8998,-5.0563,1.6644;-2.1214,-3.2214,2.0484; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2550 GEPOL Volume 2336.4277 GEPOL Surface-area 1270.8681 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1361.28923506 1978.50358828 -3339.79282334 -5766.61785569 2426.82503235 -0.11916189 -2717.72729365 1356.43805859 2.00357641 85.000033351035 85.000033351035 170.000066702069 -110.342880469720 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2412 -523.6950 -396.3651 -395.9966 -393.3664 -282.6535 -282.6056 -281.6434 -281.3921 -281.3696 -280.0380 -280.0062 -279.9613 -279.9499 -279.8166 -279.8107 -279.7653 -279.5888 -279.2620 -279.2418 -279.1423 -279.1247 -260.5146 -199.3456 -199.1161 -199.1092 -34.8524 -31.6043 -29.3817 -28.1645 -27.6218 -26.5323 -26.1100 -24.6739 -24.3861 -23.7629 -23.4675 -22.3062 -21.9971 -21.6833 -21.3921 -21.2838 -20.3325 -19.8767 -19.2941 -19.0259 -18.4487 -18.1937 -17.6337 -17.1745 -16.7714 -16.4468 -16.1855 -15.9265 -15.5252 -15.3863 -15.3459 -15.1772 -14.8122 -14.3220 -14.2254 -14.0343 -14.0135 -13.8841 -13.7673 -13.6552 -13.1426 -12.9442 -12.7206 -12.3635 -12.2182 -12.1550 -12.0397 -11.9383 -11.8277 -11.7407 -11.4618 -11.2766 -11.1740 -11.0584 -10.9054 -10.6732 -10.1039 -9.5509 -8.8185 0.8086 1.4615 1.5625 2.4273 2.9887 3.1400 3.6702 3.6862 3.7776 4.0501 4.2482 4.3871 4.5635 4.5943 4.7155 4.8122 4.9197 5.0622 5.2692 5.3328 5.4140 5.6162 5.7270 5.8133 5.9081 6.0733 6.1516 6.2578 6.3477 6.4801 6.5958 6.7659 6.9026 7.0275 7.0613 7.2536 7.2864 7.3178 7.4580 7.5699 7.6573 7.8682 8.1767 8.2696 8.3960 8.4473 8.5929 8.6804 8.7554 8.9580 9.0032 9.1692 9.3130 9.3674 9.4508 9.6500 9.7997 9.9801 10.0767 10.2015 10.3907 10.5503 10.6548 10.7506 10.8923 10.9596 11.2789 11.3930 11.4289 11.5368 11.6096 11.6915 11.7658 11.9287 12.0264 12.2705 12.3107 12.3786 12.4632 12.5666 12.7733 12.8169 12.9085 13.0195 13.1393 13.2864 13.3396 13.4166 13.5376 13.6397 13.6661 13.7302 13.9256 14.0279 14.1548 14.2557 14.2968 14.4717 14.5749 14.6366 14.7575 14.8053 14.8614 14.9511 15.0116 15.0662 15.3038 15.3919 15.5177 15.6474 15.6990 15.8208 15.8948 16.0453 16.1149 16.1516 16.3247 16.5211 16.5959 16.7462 16.8833 17.0264 17.0929 17.2632 17.3193 17.4822 17.6972 17.7425 17.8731 17.9986 18.1360 18.2773 18.4594 18.6084 18.7834 18.9963 19.0062 19.1672 19.4147 19.7157 19.9061 20.0398 20.1371 20.2698 20.3227 20.5466 20.7485 20.8595 20.9159 21.1557 21.4766 21.5641 21.7591 21.8795 21.9741 22.1509 22.4411 22.5338 22.7093 22.7370 22.8487 23.1558 23.2495 23.3200 23.5119 23.6411 23.8933 24.1393 24.2635 24.4102 24.6560 24.8479 25.0453 25.4238 25.5831 25.6618 25.7691 25.8333 26.0822 26.2056 26.3869 26.4637 26.6592 26.6971 26.9904 27.1884 27.4655 27.6811 27.9413 28.0042 28.3130 28.4193 28.5281 28.5962 28.8806 29.0271 29.2694 29.3439 29.5214 29.6125 29.6964 29.7909 30.0307 30.1710 30.3283 30.4200 30.5190 30.6369 30.9269 31.0130 31.1568 31.2982 31.5767 31.8451 32.0172 32.2804 32.3333 32.5333 32.6539 32.7555 32.9408 33.0590 33.1954 33.3894 33.4724 33.7394 33.9330 34.0304 34.1144 34.3705 34.5219 34.6326 34.9204 35.0478 35.1977 35.2440 35.5090 35.6331 35.8183 35.8836 36.1522 36.4814 36.5633 36.6999 36.8290 36.9248 37.1926 37.3629 37.5545 37.7050 37.7454 37.9175 38.0336 38.1998 38.2933 38.4150 38.5409 38.7105 38.9179 38.9393 39.1232 39.1910 39.4585 39.5600 39.7039 39.8567 40.0022 40.0778 40.2334 40.4754 40.7343 40.7814 40.8389 41.1719 41.3387 41.5318 41.6407 41.7244 41.9271 42.1103 42.2114 42.4258 42.5105 42.6724 42.8219 42.9917 43.0670 43.2937 43.4995 43.5243 43.6393 43.7917 43.8480 43.9032 44.2176 44.3699 44.4095 44.6132 44.7295 44.7932 44.8826 45.0796 45.4525 45.7258 45.8655 45.9380 46.2997 46.4234 46.5766 46.7210 46.8417 46.9787 47.0984 47.1921 47.3206 47.7198 47.8593 48.1114 48.2619 48.3334 48.4651 48.5057 48.7997 49.0229 49.0817 49.2172 49.3727 49.6184 49.6775 50.1037 50.5009 50.6406 50.7678 51.0148 51.0932 51.2432 51.3636 51.4844 51.5621 51.8812 52.1376 52.2655 52.3673 52.5665 52.7820 52.9353 53.2194 53.5540 53.7278 53.9146 54.0231 54.3066 54.7680 54.8771 55.4498 55.6026 55.6393 55.9307 56.1069 56.9585 57.0404 57.3935 57.5437 57.7053 58.1876 58.4322 58.4740 58.7776 59.0758 59.2755 59.3756 59.5714 59.7832 59.8536 59.9813 60.0784 60.2438 60.4832 60.9319 61.0639 61.3303 61.7875 61.8647 62.2883 62.6436 62.8435 62.9095 63.2330 63.5000 63.6917 63.8541 64.1676 64.3874 64.4958 64.7308 65.0323 65.1530 65.2310 65.4415 65.5364 65.8847 66.0991 66.4183 66.6032 66.8834 67.2156 67.6403 67.7971 68.0953 68.2637 68.7454 68.8582 69.1680 69.5449 70.0349 70.6479 70.8488 71.3153 71.4345 72.0109 72.0795 72.3853 72.8958 73.0055 73.1441 73.2939 73.7609 74.0038 74.1933 74.3602 74.8338 74.9024 75.1996 75.5267 75.6260 76.0571 76.1920 76.2502 76.3968 76.4899 76.6601 77.0856 77.1650 77.4747 77.5401 77.7223 77.8397 78.2362 78.4358 78.6185 78.9741 79.1321 79.2584 79.5369 79.6168 79.6986 79.8431 79.9706 80.0939 80.4078 80.6027 80.7285 80.7926 80.9830 81.1696 81.3828 81.6299 81.6879 81.7299 81.9321 81.9959 82.2660 82.3055 82.5200 82.6269 82.8354 82.8384 83.0011 83.2017 83.4008 83.5727 83.6718 83.9028 84.0826 84.2724 84.3147 84.4450 84.5663 84.9116 84.9528 85.1964 85.3560 85.5433 85.6860 85.7903 85.9798 86.0502 86.3025 86.3893 86.6651 86.8789 86.9294 87.3307 87.4978 87.6259 87.6998 87.8895 87.9928 88.1695 88.2620 88.6180 88.7305 88.8727 89.0493 89.1342 89.2108 89.3724 89.5066 89.8169 89.9084 89.9974 90.1140 90.2331 90.2631 90.5198 90.6585 90.7636 90.9456 91.1972 91.3709 91.3786 91.5823 91.6562 91.9254 92.1023 92.2121 92.4129 92.5061 92.6650 92.7236 92.8680 93.0565 93.1770 93.3539 93.3971 93.7675 93.8789 93.9928 94.2065 94.3699 94.4739 94.5462 94.6685 94.9625 95.2324 95.3838 95.4156 95.4894 96.0004 96.1054 96.4780 96.7355 96.8770 96.9697 97.2341 97.3062 97.4211 97.5058 97.7226 97.8351 97.9893 98.1671 98.2284 98.3830 98.4348 98.6123 98.8888 99.1776 99.2237 99.4739 99.5772 99.8146 99.8209 99.9397 100.1133 100.3921 100.5391 100.9001 101.0461 101.1529 101.2150 101.3806 101.5506 101.7148 102.0244 102.0566 102.1962 102.3700 102.7530 102.9523 103.0699 103.3390 103.4304 103.5993 103.6086 103.7174 103.9825 104.0701 104.3117 104.4977 104.8745 105.0731 105.1189 105.2943 105.5411 105.6284 105.7068 105.9057 106.0204 106.1021 106.3993 106.5152 106.6144 106.7636 107.0028 107.0464 107.3810 107.4539 107.6558 107.8915 108.1033 108.1978 108.3892 108.4753 108.6790 108.9643 109.1222 109.2110 109.3139 109.5246 109.6548 109.7770 109.9310 110.0295 110.2451 110.5378 110.5982 110.8390 110.9147 111.1732 111.3744 111.6281 111.9328 112.0176 112.2811 112.3241 112.6565 112.8383 113.2389 113.3586 113.4607 113.6466 113.8159 114.0871 114.1842 114.2890 114.3787 114.5913 114.9057 115.1523 115.3172 115.5974 115.7024 115.8662 115.9834 116.2641 116.4721 116.5996 116.7327 117.0809 117.1817 117.3205 117.3376 117.6206 117.7122 117.8167 117.9706 118.1063 118.2008 118.4447 118.5234 118.7260 118.9215 119.1076 119.1923 119.3307 119.5786 119.7147 119.9093 120.2286 120.2836 120.4729 120.6235 120.8076 121.0431 121.1845 121.4307 121.6312 121.7829 122.0830 122.1839 122.3481 122.4600 122.6392 122.7905 122.9519 123.1539 123.4067 123.6760 123.9997 124.3867 124.6671 124.7080 125.0693 125.1892 125.4460 125.8924 126.1502 126.3129 126.3878 126.7807 126.8229 126.9843 127.2361 127.3483 127.7305 127.9536 128.3659 128.5797 128.8949 129.1604 129.2439 129.3410 129.8418 129.8624 130.0893 130.5743 130.7429 130.8340 131.0065 131.2421 131.4376 131.5689 131.7862 131.8215 131.9955 132.0216 132.3690 132.6132 132.8588 133.1834 133.3345 133.4621 133.6593 133.9887 134.0507 134.3779 134.4709 134.6133 134.7847 135.0716 135.2006 135.5306 135.6035 135.7931 136.1304 136.3199 136.5042 136.7005 136.8520 137.0298 137.1105 137.3364 137.6835 137.9239 138.3058 138.3825 138.5291 138.6253 138.8926 139.3384 139.4989 139.6682 140.0143 140.1348 140.3207 140.6990 141.1163 141.2777 141.5959 141.8321 142.0312 142.4000 142.7282 142.7822 143.3132 143.4697 143.6884 144.4235 144.7308 144.9612 145.4629 145.8587 145.9774 146.0362 146.2475 146.4261 146.5979 146.7548 147.0179 147.2252 147.4655 147.7226 148.0785 148.2713 148.4146 148.5578 148.8539 148.9317 149.1745 149.4030 149.9542 150.0518 150.4828 150.7086 150.9306 151.1812 151.4314 151.9405 152.1862 152.3540 152.7458 152.8440 152.8957 153.4229 153.9098 154.4045 154.6620 154.7976 154.9424 155.4296 155.7694 156.0019 156.3818 156.5458 156.8682 157.1462 157.2995 157.4068 157.6203 158.0141 158.1109 158.6817 158.9780 159.2598 159.3901 159.7647 159.8740 160.2959 160.3964 160.5367 160.6993 161.3314 161.9193 162.5965 162.7947 163.1684 163.2320 163.8864 164.1914 165.0038 165.4159 167.8914 168.6494 171.4994 171.7995 172.6448 177.0700 179.0404 181.0037 185.7554 186.3698 188.4678 188.8088 192.1815 192.7970 197.1350 198.8756 205.2065 209.8817 221.6781 223.0155 223.5273 227.3469 229.5750 294.9785 297.4585 312.6144 617.3213 627.1808 627.4538 630.1469 634.1164 635.0350 636.7212 637.9845 640.0350 642.8725 643.5274 644.8876 646.1382 648.3075 649.1609 652.2401 656.1229 711.9525 879.8154 894.3362 905.5811 1212.1746 1.0000000 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 43 44 Cl O N N N 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 H H H H H H -0.106841 -0.451953 0.086436 -0.032650 -0.365359 0.401601 0.243522 -0.096159 -0.243907 -0.180153 -0.181025 -0.077113 -0.353101 -0.389597 -0.017914 0.168018 -0.215838 -0.194125 -0.168436 -0.175517 0.192491 0.109589 0.082910 0.087856 0.083706 0.090789 0.090457 0.164696 0.144421 0.109793 0.105906 0.086619 0.099257 0.111050 0.114858 0.100888 0.105811 0.240357 0.195104 0.144926 0.144487 0.144384 0.143585 0.202757 0.253415 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 Cl O N N N 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 H H H H H H 17.1068 8.4520 6.9136 7.0327 7.3654 5.5984 5.7565 6.0962 6.2439 6.1802 6.1810 6.0771 6.3531 6.3896 6.0179 5.8320 6.2158 6.1941 6.1684 6.1755 5.8075 5.8904 0.9171 0.9121 0.9163 0.9092 0.9095 0.8353 0.8556 0.8902 0.8941 0.9134 0.9007 0.8890 0.8851 0.8991 0.8942 0.7596 0.8049 0.8551 0.8555 0.8556 0.8564 0.7972 0.7466 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 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 1.0000 -0.1068 -0.4520 0.0864 -0.0327 -0.3654 0.4016 0.2435 -0.0962 -0.2439 -0.1802 -0.1810 -0.0771 -0.3531 -0.3896 -0.0179 0.1680 -0.2158 -0.1941 -0.1684 -0.1755 0.1925 0.1096 0.0829 0.0879 0.0837 0.0908 0.0905 0.1647 0.1444 0.1098 0.1059 0.0866 0.0993 0.1110 0.1149 0.1009 0.1058 0.2404 0.1951 0.1449 0.1445 0.1444 0.1436 0.2028 0.2534 1.1980 1.9862 3.4011 3.4604 3.0344 3.7900 3.7609 3.8726 3.9858 3.9039 3.8264 3.7395 3.9332 3.9491 3.5712 3.9829 3.9775 3.9506 4.0004 4.0173 3.9489 3.8063 1.0416 1.0121 1.0186 1.0044 1.0134 1.0004 0.9832 1.0013 1.0125 1.0021 1.0141 1.0028 1.0003 1.0017 1.0053 1.0057 0.9817 1.0038 1.0048 1.0061 1.0065 0.9745 0.9934 1.1980 1.9862 3.4011 3.4604 3.0344 3.7900 3.7609 3.8726 3.9858 3.9039 3.8264 3.7395 3.9332 3.9491 3.5712 3.9829 3.9775 3.9506 4.0004 4.0173 3.9489 3.8063 1.0416 1.0121 1.0186 1.0044 1.0134 1.0004 0.9832 1.0013 1.0125 1.0021 1.0141 1.0028 1.0003 1.0017 1.0053 1.0057 0.9817 1.0038 1.0048 1.0061 1.0065 0.9745 0.9934 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9911 0.8883 0.9698 1.0006 0.8596 1.3990 1.4062 0.9001 1.4762 1.4692 1.0152 0.9916 0.8001 0.9024 0.8943 0.8859 0.9042 0.8843 0.9905 0.9416 1.0163 1.0104 1.0349 0.9985 0.9992 1.0013 0.8197 1.0176 1.0057 0.9937 0.9967 0.9882 0.9948 0.9894 0.9923 1.3515 1.3285 0.9453 1.4804 0.9887 1.4647 0.9947 1.3642 0.9826 1.3842 0.9820 0.9409 0 21 1 5 1 37 2 3 2 10 2 15 3 20 3 44 4 15 4 20 5 6 5 7 5 10 6 8 6 12 6 13 7 9 7 11 7 22 8 9 8 23 8 24 9 25 9 26 10 27 10 28 11 14 11 29 11 30 12 31 12 32 12 33 13 34 13 35 13 36 14 16 14 17 15 38 16 18 16 39 17 19 17 40 18 21 18 41 19 21 19 42 20 43 -0.026312678 -1361.315547740759 -29.78605 25.39450 -4.39155 -10.37251 5.25244 -5.12007 1.17394 0.07976 1.25370 6.86094 17.43914