Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl S P O O O N N 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 1 2 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 342.6531609999998 AuxInfo=1/0/N:15,21,10,16,19,20,17,18,9,14,13,22,12,11,1,8,7,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,21.4/rA:40nClSP4OOO1NN2CCC3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s2;s9;s4;s7;s7s11;s8s11;s10;s5;s12;s12;s17;s18;s16;s1s19s20;s9;s9;s10;s10;s13;s15;s15;s15;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:-7.2568,-.2043,-.7432;2.6072,.5204,-1.2796;3.024,.3278,.7396;1.6721,.9325,1.4028;4.0809,1.4201,1.1828;3.4164,-1.0222,1.1912;-1.5811,-.2423,.9022;-1.0922,-1.2944,1.5584;3.7855,-.6947,-1.9935;3.1838,-2.0804,-2.1319;.4899,.254,1.3066;-2.9314,-.2303,.5011;-.6528,.7276,.7216;.166,-1.0151,1.8155;4.157,-3.0374,-2.8037;4.0979,2.7788,.6923;-3.3794,.6824,-.4465;-3.8234,-1.1395,1.0592;-4.7117,.6958,-.8251;-5.1525,-1.1347,.6722;5.2534,2.9717,-.2542;-5.5928,-.2144,-.2652;4.7029,-.7023,-1.4048;4.0382,-.2783,-2.9697;2.9065,-2.4611,-1.1478;2.2635,-2.0177,-2.7168;-.8524,1.6666,.233;4.4352,-2.6914,-3.801;3.7123,-4.0273,-2.9125;5.0741,-3.1507,-2.2232;.7905,-1.7137,2.3503;4.1962,3.4126,1.5728;3.1511,3.0338,.2117;-2.7051,1.3865,-.9144;-3.4907,-1.8543,1.7979;-5.0483,1.4118,-1.5624;-5.8371,-1.8469,1.1126;5.2927,4.0166,-.5644;6.2038,2.7282,.2215;5.1447,2.3612,-1.1512; 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 1282 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 967 ENuc 2222.1212913557 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 8.142e-06 Time for diagonalization 0.410 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.217 sec Total time needed 0.631 sec 17 16 15 8 8 8 7 7 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 1 342.6531609999998 AuxInfo=1/0/N:15,21,10,16,19,20,17,18,9,14,13,22,12,11,1,8,7,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,21.4/rA:40nClSP4OOO1NN2CCC3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s2;s9;s4;s7;s7s11;s8s11;s10;s5;s12;s12;s17;s18;s16;s1s19s20;s9;s9;s10;s10;s13;s15;s15;s15;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:-7.2568,-.2043,-.7432;2.6072,.5204,-1.2796;3.024,.3278,.7396;1.6721,.9325,1.4028;4.0809,1.4201,1.1828;3.4164,-1.0222,1.1912;-1.5811,-.2423,.9022;-1.0922,-1.2944,1.5584;3.7855,-.6947,-1.9935;3.1838,-2.0804,-2.1319;.4899,.254,1.3066;-2.9314,-.2303,.5011;-.6528,.7276,.7216;.166,-1.0151,1.8155;4.157,-3.0374,-2.8037;4.0979,2.7788,.6923;-3.3794,.6824,-.4465;-3.8234,-1.1395,1.0592;-4.7117,.6958,-.8251;-5.1525,-1.1347,.6722;5.2534,2.9717,-.2542;-5.5928,-.2144,-.2652;4.7029,-.7023,-1.4048;4.0382,-.2783,-2.9697;2.9065,-2.4611,-1.1478;2.2635,-2.0177,-2.7168;-.8524,1.6666,.233;4.4352,-2.6914,-3.801;3.7123,-4.0273,-2.9125;5.0741,-3.1507,-2.2232;.7905,-1.7137,2.3503;4.1962,3.4126,1.5728;3.1511,3.0338,.2117;-2.7051,1.3865,-.9144;-3.4907,-1.8543,1.7979;-5.0483,1.4118,-1.5624;-5.8371,-1.8469,1.1126;5.2927,4.0166,-.5644;6.2038,2.7282,.2215;5.1447,2.3612,-1.1512; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 342.6531609999998 AuxInfo=1/0/N:15,21,10,16,19,20,17,18,9,14,13,22,12,11,1,8,7,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,21.4/rA:40nClSP4OOO1NN2CCC3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s2;s9;s4;s7;s7s11;s8s11;s10;s5;s12;s12;s17;s18;s16;s1s19s20;s9;s9;s10;s10;s13;s15;s15;s15;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:-7.2568,-.2043,-.7432;2.6072,.5204,-1.2796;3.024,.3278,.7396;1.6721,.9325,1.4028;4.0809,1.4201,1.1828;3.4164,-1.0222,1.1912;-1.5811,-.2423,.9022;-1.0922,-1.2944,1.5584;3.7855,-.6947,-1.9935;3.1838,-2.0804,-2.1319;.4899,.254,1.3066;-2.9314,-.2303,.5011;-.6528,.7276,.7216;.166,-1.0151,1.8155;4.157,-3.0374,-2.8037;4.0979,2.7788,.6923;-3.3794,.6824,-.4465;-3.8234,-1.1395,1.0592;-4.7117,.6958,-.8251;-5.1525,-1.1347,.6722;5.2534,2.9717,-.2542;-5.5928,-.2144,-.2652;4.7029,-.7023,-1.4048;4.0382,-.2783,-2.9697;2.9065,-2.4611,-1.1478;2.2635,-2.0177,-2.7168;-.8524,1.6666,.233;4.4352,-2.6914,-3.801;3.7123,-4.0273,-2.9125;5.0741,-3.1507,-2.2232;.7905,-1.7137,2.3503;4.1962,3.4126,1.5728;3.1511,3.0338,.2117;-2.7051,1.3865,-.9144;-3.4907,-1.8543,1.7979;-5.0483,1.4118,-1.5624;-5.8371,-1.8469,1.1126;5.2927,4.0166,-.5644;6.2038,2.7282,.2215;5.1447,2.3612,-1.1512; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 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! ( 0.0s) GEPOL surface points 2299 GEPOL Volume 2490.7493 GEPOL Surface-area 1362.4797 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.4s -2079.47550620 2222.12129136 -4301.59679755 -7275.38544761 2973.78865006 -0.03133830 -4152.98834093 2073.51283474 2.00287564 94.000045982196 94.000045982196 188.000091964391 -141.814091873934 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3159 -2420.7910 -2103.1084 -524.9959 -524.5061 -522.7531 -395.1192 -393.2432 -281.5315 -281.5047 -281.3961 -281.3153 -280.8287 -280.6090 -280.4257 -280.1894 -280.1716 -280.1604 -280.0901 -279.5062 -279.3081 -279.1358 -260.5878 -219.3410 -199.4212 -199.1884 -199.1807 -184.3619 -163.6499 -163.5576 -163.4312 -134.1225 -134.0978 -134.0317 -33.3427 -32.6151 -31.9577 -29.9467 -27.9127 -27.0332 -25.6877 -25.4387 -25.0022 -24.1121 -24.0069 -23.5780 -23.0155 -21.4917 -20.7022 -20.4668 -20.4016 -19.8152 -19.0611 -18.8704 -18.6638 -17.8570 -17.1094 -16.6427 -16.3108 -16.2330 -16.0338 -15.8295 -15.5846 -15.4269 -14.9915 -14.7297 -14.6595 -14.5719 -14.3304 -14.2462 -14.0278 -13.8910 -13.7092 -13.5216 -13.1300 -13.0727 -12.9847 -12.5744 -12.3409 -12.1614 -12.0672 -11.8786 -11.8016 -11.7394 -11.5062 -11.3243 -11.2404 -10.8540 -10.7967 -10.4235 -9.8184 -9.6370 -9.4023 -8.4525 0.8042 1.2979 2.0437 2.6936 2.8646 3.0651 3.4786 3.7469 3.8335 3.9224 4.0398 4.1367 4.4030 4.4938 4.5182 4.6373 4.7315 4.9495 5.0110 5.0969 5.1887 5.3802 5.4666 5.5565 5.6243 5.9158 5.9807 6.0903 6.1194 6.2884 6.3086 6.4191 6.6794 6.8351 6.9522 7.2074 7.3661 7.4486 7.5589 7.6954 7.7645 7.8541 7.9669 8.1169 8.1733 8.2360 8.5361 8.6167 8.7382 8.7868 8.9266 8.9641 9.0060 9.2903 9.3574 9.3982 9.4859 9.7080 9.8850 9.9964 10.1062 10.2503 10.3532 10.4736 10.5620 10.5757 10.8423 10.9446 11.0785 11.1193 11.3413 11.4628 11.7384 11.8022 12.0623 12.1702 12.2456 12.2735 12.4636 12.5291 12.7242 12.7803 12.9363 13.1537 13.2816 13.3335 13.3997 13.5095 13.5539 13.6705 13.7391 13.8997 13.9613 14.0618 14.1882 14.2800 14.3730 14.4080 14.4756 14.6642 14.7599 14.9278 14.9863 14.9973 15.0961 15.2622 15.3228 15.4128 15.4763 15.5446 15.6459 15.7921 15.8583 16.0647 16.1610 16.2908 16.4405 16.5177 16.7570 17.0308 17.0867 17.2823 17.3960 17.4841 17.5603 17.7063 17.9132 18.0335 18.1112 18.2381 18.3383 18.4866 18.7433 18.8180 18.9409 19.0625 19.3543 19.5625 19.6172 19.6941 19.8254 20.0455 20.2817 20.5652 20.7567 20.7843 20.9898 21.1752 21.1919 21.5497 21.5673 21.7547 21.8301 22.1005 22.4020 22.4794 22.6909 22.8098 22.9739 23.0919 23.2237 23.2498 23.4973 23.6666 23.8067 23.9910 24.2263 24.3408 24.5002 24.6364 24.8819 25.0190 25.0697 25.3079 25.4698 25.5921 25.6602 25.8785 26.1601 26.2106 26.3675 26.5239 26.6853 26.8076 27.1535 27.4040 27.4993 27.5898 27.9179 28.0635 28.4126 28.4380 28.6105 28.8101 28.9746 29.0329 29.1815 29.3132 29.3743 29.6035 29.7386 29.9038 30.0601 30.1597 30.3855 30.5877 30.6705 30.8415 30.9315 31.2861 31.4125 31.5413 31.6434 31.8996 32.0325 32.2666 32.4127 32.4960 32.7110 32.8674 33.0042 33.1453 33.4044 33.5579 33.6157 33.9281 34.0597 34.3357 34.3774 34.7053 34.9241 34.9756 35.0940 35.2223 35.3591 35.6311 35.8401 36.0066 36.1820 36.3166 36.4527 36.5778 36.7711 37.0223 37.2255 37.4321 37.6848 37.8498 38.0973 38.2155 38.3188 38.6215 38.9038 39.0920 39.1534 39.2535 39.4736 39.5087 39.7565 40.0150 40.1618 40.2059 40.5294 40.6728 40.8407 41.0373 41.1566 41.2400 41.3449 41.3798 41.5396 41.6816 41.7729 41.9806 42.2411 42.3391 42.4202 42.5919 42.6444 42.7471 42.9241 43.1970 43.2539 43.2676 43.4387 43.5756 43.6787 43.8059 44.0153 44.1605 44.3324 44.4049 44.6075 44.9798 45.0427 45.1501 45.3334 45.4101 45.7097 45.8845 45.8983 46.0894 46.2120 46.6605 46.7648 46.8534 47.0422 47.2468 47.2820 47.4340 47.6628 47.7718 48.0286 48.3169 48.4447 48.5497 48.7663 48.9770 49.0784 49.2138 49.5624 49.6900 49.7809 49.9339 50.4107 50.7246 50.7499 51.0349 51.4184 51.7093 51.9515 52.1451 52.2003 52.7015 52.9732 53.0621 53.2653 53.3259 53.5346 53.7236 54.1424 54.2453 54.4146 54.6019 54.8121 55.0224 55.2282 55.4559 55.8249 56.2064 56.3875 56.7674 57.0358 57.3008 57.4131 57.6694 57.7487 57.8924 58.1882 58.2421 58.5908 58.8935 59.0379 59.0936 59.3869 59.4761 59.5284 59.7494 59.8510 59.9958 60.3466 60.9957 61.1527 61.3613 62.0433 62.3647 62.5692 62.8287 62.9708 63.1016 63.3801 63.6406 63.7651 63.9394 64.3084 64.5498 64.6036 65.0343 65.1683 65.2931 65.6319 65.9144 65.9335 66.1445 66.4255 66.6412 66.9769 67.1073 67.1878 67.5371 67.7835 67.9866 68.3136 69.0164 69.0694 69.2804 69.9460 69.9579 70.3801 70.7678 70.9475 71.1406 71.5397 71.6463 71.9041 72.1211 72.2901 72.3914 72.5151 73.0767 73.1580 73.4004 73.9452 74.1058 74.7673 74.8917 75.1600 75.2682 75.7021 75.8503 76.1217 76.2777 76.5531 76.7342 76.9176 77.0846 77.1253 77.3081 77.3764 77.5145 77.9253 78.3749 78.8721 78.9933 79.3388 79.4134 79.5651 79.6849 79.8521 79.8999 80.1537 80.4058 80.5060 80.6392 80.6760 81.0356 81.1339 81.2822 81.4596 81.6129 81.8103 81.9977 82.2854 82.3292 82.6241 82.9090 82.9987 83.1258 83.1821 83.2319 83.3106 83.4777 83.8519 84.2435 84.3476 84.5861 84.7563 84.8827 84.9576 85.0258 85.0876 85.2552 85.5519 85.5669 85.7991 86.0397 86.2099 86.2899 86.3837 86.6097 86.7484 86.9296 87.0327 87.2250 87.4402 87.6284 87.9608 87.9757 88.2632 88.3658 88.4128 88.6345 88.7294 88.9563 89.0169 89.1048 89.2102 89.4505 89.5290 89.6198 90.0350 90.2830 90.2874 90.3917 90.4519 90.6016 90.7487 90.9792 91.2697 91.3039 91.4127 91.6634 91.8493 92.0467 92.5125 92.8181 92.8991 93.0607 93.4118 93.5428 93.7296 94.1160 94.1789 94.2728 94.3742 94.4274 94.7227 95.1917 95.3505 95.5373 95.6799 96.3354 96.4300 96.7348 96.8772 96.9674 97.1859 97.3626 97.4610 97.6840 97.7675 97.9488 98.2184 98.4863 98.6772 98.8879 99.0931 99.2327 99.6489 99.6995 99.9837 100.1804 100.3804 100.4605 100.6863 101.0473 101.2441 101.5475 101.8977 101.9808 102.1472 102.2143 102.2821 102.7201 103.0440 103.0737 103.3935 103.6167 103.7717 103.8358 104.1690 104.5759 104.9136 105.0375 105.1163 105.3181 105.5212 105.8407 106.0309 106.2203 106.6027 106.8441 106.9805 107.1654 107.2532 107.4701 107.5233 107.5846 108.0688 108.1569 108.2656 108.3748 108.5556 108.6022 108.9121 108.9449 109.0622 109.4001 109.5548 109.7215 109.9788 110.1121 110.2822 110.5573 110.6787 111.1082 111.2922 111.6063 111.7541 111.9331 112.1276 112.2121 112.7184 112.8656 112.9337 113.0598 113.4910 113.8135 114.0041 114.1183 114.2675 114.4449 114.5044 114.7156 114.9318 115.0393 115.5043 115.6605 115.7480 115.8909 116.1570 116.6094 116.7614 116.8706 116.9307 117.3338 117.5991 117.9173 118.1410 118.2667 118.4719 118.6427 118.9112 119.1944 119.2825 119.4877 119.7661 119.7720 119.8463 119.9522 120.0809 120.4142 120.6504 120.8456 121.2917 121.7367 121.9717 122.4625 122.6833 122.8167 122.9158 122.9603 123.2481 124.0458 124.5849 126.0222 126.1486 126.3238 126.3593 126.5836 126.7161 127.1769 127.2333 127.8689 127.9167 128.2355 128.5432 129.2302 129.3743 129.6579 130.0084 130.4207 130.8507 131.2617 131.4839 131.7300 131.7750 131.9751 132.2538 133.0021 133.1977 133.2062 133.2903 133.3506 133.7427 134.2035 134.2691 134.5963 134.7705 134.8083 135.0508 135.4453 135.8120 135.9431 136.4693 137.1638 137.2502 137.6302 137.8436 138.1072 138.2526 138.4198 138.7164 139.1765 139.6077 140.1370 140.4849 140.7979 140.8996 141.2857 141.6462 141.8188 142.3290 142.4979 142.6005 142.7264 143.1812 143.2328 143.4414 143.5673 143.6690 144.0860 144.9699 145.2256 145.3952 145.6343 145.9965 146.3866 146.8443 147.2756 147.4617 147.6514 147.7946 147.9056 147.9215 148.1598 148.3245 148.6028 148.6797 148.7517 149.0059 149.6152 149.6670 149.7054 150.1576 150.2817 150.4071 150.7678 150.8933 151.8373 152.2809 152.5448 152.6790 152.8066 152.9027 153.4696 153.6765 153.8611 154.0659 154.3873 154.4616 154.6990 155.4580 155.5696 155.8970 155.9609 156.4337 156.6448 157.0117 157.3411 157.8294 158.1218 158.1571 158.3377 158.4631 159.4488 159.7376 161.3941 161.4499 161.8779 163.6479 165.6768 166.0298 167.8618 168.1368 169.5644 170.6744 171.9045 172.3404 172.6354 174.3332 175.6677 176.5138 177.3614 177.7975 180.6884 181.6951 182.3659 183.7949 185.1613 186.1073 186.8919 188.4534 188.9149 189.3326 190.0612 190.3438 190.8097 191.2734 191.3475 193.8310 195.3207 196.2565 197.0398 197.9781 200.4491 203.3035 214.2157 221.5784 222.9053 223.4437 227.4254 229.5983 230.1673 237.4107 248.9559 255.9461 260.8595 294.8655 297.5351 312.5872 456.3279 531.8563 615.8524 626.3176 628.3646 633.1876 633.7051 634.8776 636.5950 636.8412 639.4496 640.0446 644.2704 645.8984 646.3797 654.1422 712.5627 881.2701 903.2700 1194.7499 1203.7051 1207.3315 -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 Cl S P O O O N N 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 -0.093165 -0.193007 0.816953 -0.353196 -0.345109 -0.602385 0.174539 -0.343147 -0.075841 -0.082387 0.093715 0.185407 -0.066466 -0.070846 -0.270562 0.041405 -0.227110 -0.206498 -0.117929 -0.111215 -0.230941 0.065565 0.116548 0.129246 0.065680 0.063551 0.176191 0.081959 0.093722 0.085411 0.157653 0.108018 0.090254 0.143998 0.147557 0.144844 0.145216 0.094419 0.093361 0.074591 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 Cl S P O O O N N 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 17.0932 16.1930 14.1830 8.3532 8.3451 8.6024 6.8255 7.3431 6.0758 6.0824 5.9063 5.8146 6.0665 6.0708 6.2706 5.9586 6.2271 6.2065 6.1179 6.1112 6.2309 5.9344 0.8835 0.8708 0.9343 0.9364 0.8238 0.9180 0.9063 0.9146 0.8423 0.8920 0.9097 0.8560 0.8524 0.8552 0.8548 0.9056 0.9066 0.9254 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0932 -0.1930 0.8170 -0.3532 -0.3451 -0.6024 0.1745 -0.3431 -0.0758 -0.0824 0.0937 0.1854 -0.0665 -0.0708 -0.2706 0.0414 -0.2271 -0.2065 -0.1179 -0.1112 -0.2309 0.0656 0.1165 0.1292 0.0657 0.0636 0.1762 0.0820 0.0937 0.0854 0.1577 0.1080 0.0903 0.1440 0.1476 0.1448 0.1452 0.0944 0.0934 0.0746 1.2105 2.2697 5.5058 2.0853 2.1205 2.0076 3.3260 2.8750 3.8298 3.9123 3.9392 3.7525 3.9593 4.0453 3.9578 3.8656 4.0307 3.9935 3.9810 3.9846 3.9301 3.8650 1.0197 1.0044 1.0260 1.0127 0.9958 1.0010 1.0042 1.0010 1.0097 0.9956 0.9992 1.0052 1.0353 1.0042 1.0043 1.0088 1.0032 1.0113 1.2105 2.2697 5.5058 2.0853 2.1205 2.0076 3.3260 2.8750 3.8298 3.9123 3.9392 3.7525 3.9593 4.0453 3.9578 3.8656 4.0307 3.9935 3.9810 3.9846 3.9301 3.8650 1.0197 1.0044 1.0260 1.0127 0.9958 1.0010 1.0042 1.0010 1.0097 0.9956 0.9992 1.0052 1.0353 1.0042 1.0043 1.0088 1.0032 1.0113 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0078 1.1285 0.9087 1.0801 1.2444 1.9149 0.9205 0.8320 1.0083 1.0108 1.2398 0.1186 1.6164 0.9486 0.9852 0.9725 0.9439 0.9957 1.0011 1.5762 1.3361 1.3542 1.3495 0.9377 0.9642 0.9935 0.9937 0.9930 0.9737 0.9780 0.9902 1.4591 0.9782 1.4733 0.9581 1.3755 0.9766 1.3712 0.9770 0.9857 0.9886 0.9803 0 21 1 2 1 8 2 3 2 4 2 5 3 10 4 15 6 7 6 11 6 12 7 12 7 13 8 9 8 22 8 23 9 14 9 24 9 25 10 12 10 13 11 16 11 17 12 26 13 30 14 27 14 28 14 29 15 20 15 31 15 32 16 18 16 33 17 19 17 34 18 21 18 35 19 21 19 36 20 37 20 38 20 39 -0.017887494 -2079.493393691559 38.87592 -38.29640 0.57952 -0.75954 2.94020 2.18066 -13.09688 11.29494 -1.80193 2.88757 7.33962