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:-6.8517,-.7758,1.3823;3.6493,-.7069,-.3201;2.7886,1.1704,-.1182;1.7375,1.3282,-1.3464;3.8588,2.1913,-.6919;2.2245,1.4295,1.2252;-1.4267,-.0804,-.8415;-.9977,-.8727,-1.8249;3.0147,-1.5797,1.1643;1.5969,-2.1026,1.0342;.569,.6251,-1.304;-2.7152,-.2568,-.3027;-.5081,.8488,-.4875;.2149,-.4598,-2.1206;1.4262,-3.1472,-.0543;4.7011,2.9766,.1817;-3.6869,-.9238,-1.0399;-3.0196,.237,.9599;-4.9586,-1.0896,-.5181;-4.2949,.0834,1.4772;5.777,2.1604,.8527;-5.2583,-.5797,.7353;3.1297,-.9199,2.0221;3.7203,-2.4023,1.2952;1.3332,-2.5384,2.0026;.9057,-1.2711,.8803;-.6803,1.5986,.2662;1.6948,-2.7566,-1.0365;.3917,-3.4871,-.1102;2.0518,-4.0213,.1372;.7946,-.9369,-2.8958;4.0805,3.4916,.9169;5.1381,3.7313,-.4697;-3.4608,-1.3107,-2.0234;-2.2717,.7339,1.5628;-5.7102,-1.608,-1.0978;-4.523,.4729,2.46;6.4317,2.8358,1.4049;5.3692,1.4446,1.5674;6.3874,1.6226,.1275; 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 2285.4504301363 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 8.175e-06 Time for diagonalization 0.404 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.432 sec Total time needed 0.841 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:-6.8517,-.7758,1.3823;3.6493,-.7069,-.3201;2.7886,1.1704,-.1182;1.7375,1.3282,-1.3464;3.8588,2.1913,-.6919;2.2245,1.4295,1.2252;-1.4267,-.0804,-.8415;-.9977,-.8727,-1.8249;3.0147,-1.5797,1.1643;1.5969,-2.1026,1.0342;.569,.6251,-1.304;-2.7152,-.2568,-.3027;-.5081,.8488,-.4875;.2149,-.4598,-2.1206;1.4262,-3.1472,-.0543;4.7011,2.9766,.1817;-3.6869,-.9238,-1.0399;-3.0196,.237,.9599;-4.9586,-1.0896,-.5181;-4.2949,.0834,1.4772;5.777,2.1604,.8527;-5.2583,-.5797,.7353;3.1297,-.9199,2.0221;3.7203,-2.4023,1.2952;1.3332,-2.5384,2.0026;.9057,-1.2711,.8803;-.6803,1.5986,.2662;1.6948,-2.7566,-1.0365;.3917,-3.4871,-.1102;2.0518,-4.0213,.1372;.7946,-.9369,-2.8958;4.0805,3.4916,.9169;5.1381,3.7313,-.4697;-3.4608,-1.3107,-2.0234;-2.2717,.7339,1.5628;-5.7102,-1.608,-1.0978;-4.523,.4729,2.46;6.4317,2.8358,1.4049;5.3692,1.4446,1.5674;6.3874,1.6226,.1275; 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:-6.8517,-.7758,1.3823;3.6493,-.7069,-.3201;2.7886,1.1704,-.1182;1.7375,1.3282,-1.3464;3.8588,2.1913,-.6919;2.2245,1.4295,1.2252;-1.4267,-.0804,-.8415;-.9977,-.8727,-1.8249;3.0147,-1.5797,1.1643;1.5969,-2.1026,1.0342;.569,.6251,-1.304;-2.7152,-.2568,-.3027;-.5081,.8488,-.4875;.2149,-.4598,-2.1206;1.4262,-3.1472,-.0543;4.7011,2.9766,.1817;-3.6869,-.9238,-1.0399;-3.0196,.237,.9599;-4.9586,-1.0896,-.5181;-4.2949,.0834,1.4772;5.777,2.1604,.8527;-5.2583,-.5797,.7353;3.1297,-.9199,2.0221;3.7203,-2.4023,1.2952;1.3332,-2.5384,2.0026;.9057,-1.2711,.8803;-.6803,1.5986,.2662;1.6948,-2.7566,-1.0365;.3917,-3.4871,-.1102;2.0518,-4.0213,.1372;.7946,-.9369,-2.8958;4.0805,3.4916,.9169;5.1381,3.7313,-.4697;-3.4608,-1.3107,-2.0234;-2.2717,.7339,1.5628;-5.7102,-1.608,-1.0978;-4.523,.4729,2.46;6.4317,2.8358,1.4049;5.3692,1.4446,1.5674;6.3874,1.6226,.1275; 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 2315 GEPOL Volume 2505.3924 GEPOL Surface-area 1355.3392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2079.47510829 2285.45043014 -4364.92553843 -7402.29652154 3037.37098311 -0.02641546 -4153.00591858 2073.53081028 2.00286675 94.000038425774 94.000038425774 188.000076851548 -141.818607156424 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 -2765.3138 -2420.7020 -2103.0964 -524.8890 -524.4884 -522.8223 -395.0987 -393.2351 -281.5374 -281.4372 -281.3724 -281.2854 -280.8120 -280.5462 -280.4036 -280.1849 -280.1663 -280.1651 -280.1034 -279.5085 -279.3127 -279.0641 -260.5861 -219.2511 -199.4194 -199.1868 -199.1790 -184.3530 -163.5645 -163.4652 -163.3394 -134.1068 -134.0803 -134.0358 -33.3157 -32.5984 -31.9235 -29.9590 -27.9155 -27.0337 -25.6837 -25.4044 -24.9833 -24.1335 -23.9972 -23.3974 -23.0002 -21.6475 -20.8553 -20.4555 -20.3122 -19.6045 -18.9670 -18.8580 -18.4597 -17.8043 -17.0999 -16.5446 -16.2885 -16.1342 -15.9348 -15.7933 -15.3858 -15.2832 -15.2182 -14.9523 -14.8180 -14.6924 -14.6066 -14.3832 -14.1858 -13.8655 -13.5049 -13.2868 -13.0644 -12.9150 -12.8445 -12.5927 -12.3843 -12.2320 -12.1077 -12.0262 -11.8222 -11.5632 -11.3940 -11.2684 -11.1643 -10.8621 -10.7210 -10.4015 -9.8062 -9.5657 -9.3843 -8.4791 0.8349 1.2949 2.1420 2.6491 2.9090 3.0695 3.3237 3.6177 3.7342 3.8050 4.0732 4.1478 4.4316 4.4975 4.5714 4.5844 4.8418 5.0377 5.0533 5.2682 5.2847 5.5285 5.5309 5.5604 5.7330 5.9045 5.9968 6.1462 6.2411 6.3831 6.5016 6.6560 6.9150 7.0033 7.1265 7.3053 7.4364 7.5794 7.5862 7.7320 7.9512 7.9988 8.0709 8.2066 8.2995 8.4778 8.5365 8.5929 8.7197 8.8051 8.9253 8.9980 9.1402 9.1839 9.3404 9.3544 9.6432 9.7581 9.8152 9.9182 10.0707 10.3397 10.3910 10.6875 10.8693 10.9609 11.0220 11.1836 11.3137 11.3599 11.5640 11.7481 11.8042 11.9801 12.1281 12.2113 12.2704 12.5260 12.5820 12.7601 12.9015 12.9662 13.0267 13.1274 13.1414 13.3492 13.4032 13.5495 13.6282 13.6744 13.8206 13.8702 13.9132 13.9816 14.1642 14.3234 14.4084 14.4770 14.5546 14.7039 14.7582 14.9025 14.9758 15.0611 15.1759 15.4202 15.5798 15.6301 15.7174 15.8173 15.9884 16.0688 16.2013 16.3641 16.4578 16.4923 16.7457 16.7867 16.9198 17.0741 17.2286 17.2686 17.5650 17.7437 17.7952 17.9454 18.0199 18.3258 18.4171 18.6720 18.8544 18.9378 19.0608 19.2477 19.3798 19.5889 19.7580 19.8788 20.2073 20.3504 20.4161 20.5651 20.7058 20.8927 20.9983 21.1545 21.3286 21.4010 21.5359 21.6476 21.7951 22.0970 22.1340 22.1824 22.4247 22.7179 22.8997 22.9499 23.1973 23.2378 23.3383 23.3788 23.6187 23.8166 24.0699 24.2219 24.3550 24.5084 24.8397 24.9736 25.1138 25.2338 25.5177 25.6286 25.8319 25.8823 25.9867 26.2529 26.3654 26.4651 26.5313 26.8695 27.0428 27.1679 27.3207 27.5976 27.8001 28.0108 28.0958 28.2664 28.5078 28.6736 28.7846 28.9252 28.9326 29.0212 29.2775 29.3133 29.6532 30.0188 30.2389 30.2913 30.4890 30.6621 30.7560 30.9970 31.0210 31.1186 31.3096 31.4559 31.6281 32.0807 32.1884 32.2923 32.4121 32.4526 32.6847 33.1399 33.2420 33.2983 33.4417 33.6832 33.7548 33.9234 34.0902 34.2287 34.5327 34.6394 34.7212 34.7951 35.0197 35.2814 35.3252 35.6517 35.7572 35.8880 35.9955 36.2690 36.5071 36.7247 36.7786 37.0694 37.2482 37.3208 37.4339 37.6360 37.8609 37.9609 38.1505 38.3514 38.4671 38.5816 38.8608 39.0181 39.1944 39.2881 39.5728 39.7415 39.9199 40.0635 40.1956 40.3083 40.5991 40.7345 40.8583 41.1489 41.2483 41.4092 41.4684 41.5708 41.8934 41.9586 42.2501 42.3613 42.5809 42.7981 42.9104 42.9279 43.0601 43.2404 43.3970 43.4685 43.5979 43.7134 43.8704 43.9764 44.0975 44.1746 44.4157 44.5831 44.8659 44.9257 45.0821 45.2995 45.4404 45.5941 45.6882 45.8161 46.0752 46.1661 46.2953 46.5520 46.6394 46.9009 47.0913 47.4019 47.4456 47.5602 47.7287 47.7556 47.9206 48.3928 48.4927 48.7859 48.8878 49.0342 49.2246 49.5918 49.7014 49.8854 50.0748 50.4383 50.5665 50.9588 51.1124 51.2959 51.5632 51.6276 51.6965 51.8135 52.0378 52.3773 52.7279 52.8277 52.9526 53.1307 53.2027 53.3294 53.8823 54.0266 54.1014 54.3918 54.8814 55.0748 55.4362 55.5366 55.6308 55.8983 56.0055 56.1097 56.4142 56.7462 56.8758 57.1290 57.3434 57.5240 58.0979 58.2806 58.3788 58.7572 58.8571 59.1101 59.4087 59.5023 59.5630 59.8016 59.8889 60.3678 60.6579 61.0416 61.2739 61.4473 61.7450 61.8419 62.3549 62.7476 62.8404 62.9771 63.1090 63.2750 63.4560 63.6003 63.7878 63.8878 64.2421 64.4557 64.8392 65.0103 65.1389 65.1511 65.4542 65.6287 66.0046 66.4191 66.5150 66.7732 66.9945 67.3357 67.6477 67.8459 68.0221 68.5452 68.7406 68.7555 69.3101 69.5508 69.8499 70.1422 70.5347 70.6037 71.0960 71.3213 71.4990 71.7363 71.8256 72.2351 72.6954 72.9597 73.2259 73.6383 73.8893 74.1689 74.3603 74.5685 74.6679 74.7999 75.2115 75.3885 75.4862 75.9770 76.0412 76.3418 76.7604 76.9558 77.2623 77.4018 77.4815 77.7100 77.8960 78.3109 78.5165 78.6974 78.9232 79.0480 79.3686 79.4735 79.8025 79.9102 80.1590 80.3670 80.5028 80.5823 80.7642 80.8639 81.0750 81.2877 81.4803 81.7402 81.9142 81.9765 82.1194 82.2920 82.4070 82.6631 82.8414 82.9884 83.0851 83.1199 83.1815 83.5217 83.7337 83.7612 83.9709 84.3962 84.6644 84.7374 84.8626 85.0355 85.1797 85.2901 85.4163 85.5991 85.7078 86.0193 86.1408 86.2747 86.3938 86.5108 86.6906 86.8132 87.0522 87.1585 87.3456 87.6057 87.7106 87.7243 87.8989 88.0660 88.3993 88.5417 88.6528 88.8403 89.1494 89.3264 89.4248 89.5922 89.6311 89.6976 89.9219 90.1413 90.2628 90.3751 90.4980 90.7804 90.8379 91.0163 91.2322 91.3279 91.6030 91.7244 91.8343 92.1818 92.2658 92.4767 92.8573 93.0062 93.0672 93.4920 93.6343 93.7941 93.9111 94.2650 94.3896 94.6517 94.8522 95.0632 95.4056 95.4635 95.6227 95.8139 96.2276 96.3725 96.5831 96.6532 97.0146 97.1649 97.2228 97.6377 97.7478 97.9145 98.0497 98.1875 98.3958 98.7137 98.8884 99.2315 99.2993 99.4942 99.5798 99.8719 100.1033 100.2369 100.4644 100.8523 101.1330 101.1840 101.5280 101.5640 102.0563 102.1479 102.4402 102.5875 102.7696 102.8363 103.0178 103.2470 103.3461 103.7358 103.8712 104.0675 104.1797 104.3226 104.7198 105.0943 105.3179 105.5206 105.7356 105.9900 106.1055 106.2911 106.4401 106.5449 106.8695 107.0163 107.1414 107.6047 107.6467 108.1073 108.1940 108.3273 108.6339 108.7340 108.8796 109.0073 109.1810 109.1992 109.6542 109.7585 110.1063 110.5481 110.7068 110.8847 110.9326 111.0707 111.2911 111.3745 111.6607 111.9526 112.1141 112.4923 112.5168 112.8416 113.0152 113.0939 113.4554 113.5269 113.7626 114.0080 114.2011 114.2978 114.5211 114.6101 114.8473 114.9785 115.1098 115.4276 115.5842 115.8096 115.9906 116.2893 116.4487 116.6874 117.1158 117.1651 117.3496 117.4994 117.8828 118.1003 118.3356 118.3858 118.4962 118.5935 118.8684 119.3244 119.4431 119.5193 119.7097 119.7548 119.9729 120.2849 120.5521 120.9821 121.2212 121.3720 121.7574 121.8786 122.1221 122.4084 122.5833 122.8126 123.0204 123.2856 123.4442 124.3900 125.0067 125.9457 126.1257 126.2182 126.4586 126.6613 126.7943 126.9376 127.6941 127.9235 128.1677 128.3807 128.7001 129.0034 129.2911 129.8275 129.8981 130.3989 130.8036 131.3981 131.7040 131.8971 131.9553 132.2361 132.4035 133.1328 133.1616 133.2921 133.4796 133.6555 133.8266 133.9924 134.1159 134.4676 134.8690 135.1096 135.6053 135.6938 136.2185 136.5766 136.6992 137.3530 137.5308 137.9280 138.2423 138.3214 138.3428 138.7040 139.0305 139.4078 139.8420 140.4100 140.8732 140.9002 141.2707 141.6061 141.7489 142.1699 142.2659 142.7131 142.9210 143.0943 143.3460 143.3662 143.6165 143.8718 143.9904 144.4976 144.6451 144.9962 145.3665 145.7498 146.0299 146.7038 147.1636 147.2201 147.4908 147.6486 147.8736 147.9431 148.2274 148.4263 148.4760 148.6424 148.8104 149.1936 149.2787 149.7701 149.9720 150.0991 150.4206 150.6300 150.6359 150.9229 150.9782 151.3718 152.3160 152.4596 152.5937 152.9174 153.0780 153.2279 153.6848 153.9559 154.0619 154.2635 154.9855 155.1195 155.4275 155.8702 156.0633 156.5413 156.7797 157.0272 157.3256 157.7988 157.8688 158.2033 158.3652 158.8476 159.5726 159.6286 160.9773 161.6034 162.5899 163.1670 163.9029 165.2861 166.0551 166.3104 168.9861 170.3602 170.4247 170.9070 172.2692 173.3506 174.4152 175.6537 175.9474 176.8648 178.3652 180.2784 181.5280 183.2818 184.3112 184.9647 185.6800 186.8193 188.1616 188.6120 189.8574 190.0518 190.2264 190.7207 191.3093 192.3042 194.5679 195.3354 196.3549 196.7167 197.5504 201.1135 201.7492 214.2513 221.5845 222.9080 223.4464 227.4132 229.6071 230.0099 237.1206 249.0022 256.0928 260.9889 294.8723 297.5341 312.5929 456.9787 530.4038 616.0395 626.6127 629.1683 633.3066 634.6076 634.8245 635.7285 636.8201 640.8377 641.4587 644.4448 646.4777 647.2236 654.1787 712.6469 881.5536 903.1651 1194.3310 1203.3066 1207.5251 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 -0.093006 -0.183516 0.836100 -0.356676 -0.359705 -0.605332 0.186809 -0.329214 -0.090352 -0.095894 0.117815 0.181789 -0.079113 -0.109402 -0.274664 0.041356 -0.213525 -0.226625 -0.108528 -0.113492 -0.256405 0.066435 0.123260 0.126488 0.087961 0.060040 0.168950 0.071455 0.096004 0.096578 0.162462 0.100835 0.107696 0.146765 0.146490 0.145045 0.145160 0.101384 0.087171 0.091402 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 17.0930 16.1835 14.1639 8.3567 8.3597 8.6053 6.8132 7.3292 6.0904 6.0959 5.8822 5.8182 6.0791 6.1094 6.2747 5.9586 6.2135 6.2266 6.1085 6.1135 6.2564 5.9336 0.8767 0.8735 0.9120 0.9400 0.8311 0.9285 0.9040 0.9034 0.8375 0.8992 0.8923 0.8532 0.8535 0.8550 0.8548 0.8986 0.9128 0.9086 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 -0.0930 -0.1835 0.8361 -0.3567 -0.3597 -0.6053 0.1868 -0.3292 -0.0904 -0.0959 0.1178 0.1818 -0.0791 -0.1094 -0.2747 0.0414 -0.2135 -0.2266 -0.1085 -0.1135 -0.2564 0.0664 0.1233 0.1265 0.0880 0.0600 0.1689 0.0715 0.0960 0.0966 0.1625 0.1008 0.1077 0.1468 0.1465 0.1450 0.1452 0.1014 0.0872 0.0914 1.2107 2.2738 5.4671 2.1020 2.1215 1.9763 3.3129 2.8492 3.8584 3.9134 3.9063 3.7262 3.9297 4.0274 3.9277 3.8582 4.0211 4.0385 3.9831 3.9773 3.9074 3.8636 1.0272 1.0041 1.0110 1.0038 1.0022 1.0123 1.0070 1.0035 1.0010 1.0032 0.9902 1.0336 1.0041 1.0046 1.0044 1.0097 1.0080 1.0047 1.2107 2.2738 5.4671 2.1020 2.1215 1.9763 3.3129 2.8492 3.8584 3.9134 3.9063 3.7262 3.9297 4.0274 3.9277 3.8582 4.0211 4.0385 3.9831 3.9773 3.9074 3.8636 1.0272 1.0041 1.0110 1.0038 1.0022 1.0123 1.0070 1.0035 1.0010 1.0032 0.9902 1.0336 1.0041 1.0046 1.0044 1.0097 1.0080 1.0047 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0073 1.1451 0.9205 1.1045 1.2216 1.8443 0.9221 0.8613 1.0213 1.0004 1.2289 0.1195 1.5914 0.9578 0.9907 0.9711 0.9374 0.9914 0.9931 1.5458 1.3400 1.3553 1.3575 0.9563 0.9807 0.9853 0.9966 0.9910 0.9548 1.0000 0.9769 1.4731 0.9602 1.4613 0.9765 1.3708 0.9778 1.3735 0.9759 0.9814 0.9849 0.9862 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 -0.020763286 -2079.495871580164 30.32546 -29.13321 1.19225 -5.23425 5.35724 0.12299 4.86036 -4.19024 0.67012 1.37319 3.49037