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 Cl S S P O O O O N 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 1 2 2 3 4 4 4 4 5 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 7 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.9938,-2.1151,-1.0018;-.6865,1.17,2.1277;-3.128,-1.0227,2.3041;-2.1201,.0693,1.0874;.91,.7467,-2.2328;-1.343,-.6996,-.0874;-2.8903,1.1944,.2691;-.8319,2.146,-1.9726;.63,1.6429,-.2391;1.7337,.8113,-.1537;-.0053,2.3051,.8521;1.8848,.2619,-1.4155;.1174,1.5806,-1.5087;2.5907,.4772,.8723;2.8679,-.6396,-1.7326;3.6018,-.4361,.5835;3.7274,-.9767,-.6894;-.5728,-1.8916,.1668;-4.1794,.9754,-.347;-.4357,-2.6567,-1.1234;-4.1086,.0981,-1.5725;.7156,2.916,1.3967;-.7836,2.9639,.4763;2.4974,.8905,1.8668;2.9639,-1.0612,-2.7237;4.2916,-.725,1.3644;.4034,-1.6036,.5635;-1.0755,-2.5009,.9216;-4.8647,.5621,.3963;-4.5267,1.9741,-.6045;.0321,-2.0591,-1.9058;.1929,-3.5309,-.9512;-1.4039,-3.0051,-1.4843;-3.874,-.9384,-1.3299;-5.084,.1063,-2.0607;-3.3738,.4671,-2.2885; 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 1202 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 190 Dim 905 ENuc 2504.6244527539 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 7.349e-06 Time for diagonalization 0.333 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.185 sec Total time needed 0.522 sec 17 16 16 15 8 8 8 8 7 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 1 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.9938,-2.1151,-1.0018;-.6865,1.17,2.1277;-3.128,-1.0227,2.3041;-2.1201,.0693,1.0874;.91,.7467,-2.2328;-1.343,-.6996,-.0874;-2.8903,1.1944,.2691;-.8319,2.146,-1.9726;.63,1.6429,-.2391;1.7337,.8113,-.1537;-.0053,2.3051,.8521;1.8848,.2619,-1.4155;.1174,1.5806,-1.5087;2.5907,.4772,.8723;2.8679,-.6396,-1.7326;3.6018,-.4361,.5835;3.7274,-.9767,-.6894;-.5728,-1.8916,.1668;-4.1794,.9754,-.347;-.4357,-2.6567,-1.1234;-4.1086,.0981,-1.5725;.7156,2.916,1.3967;-.7836,2.9639,.4763;2.4974,.8905,1.8668;2.9639,-1.0612,-2.7237;4.2916,-.725,1.3644;.4034,-1.6036,.5635;-1.0755,-2.5009,.9216;-4.8647,.5621,.3963;-4.5267,1.9741,-.6045;.0321,-2.0591,-1.9058;.1929,-3.5309,-.9512;-1.4039,-3.0051,-1.4843;-3.874,-.9384,-1.3299;-5.084,.1063,-2.0607;-3.3738,.4671,-2.2885; 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" 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.9938,-2.1151,-1.0018;-.6865,1.17,2.1277;-3.128,-1.0227,2.3041;-2.1201,.0693,1.0874;.91,.7467,-2.2328;-1.343,-.6996,-.0874;-2.8903,1.1944,.2691;-.8319,2.146,-1.9726;.63,1.6429,-.2391;1.7337,.8113,-.1537;-.0053,2.3051,.8521;1.8848,.2619,-1.4155;.1174,1.5806,-1.5087;2.5907,.4772,.8723;2.8679,-.6396,-1.7326;3.6018,-.4361,.5835;3.7274,-.9767,-.6894;-.5728,-1.8916,.1668;-4.1794,.9754,-.347;-.4357,-2.6567,-1.1234;-4.1086,.0981,-1.5725;.7156,2.916,1.3967;-.7836,2.9639,.4763;2.4974,.8905,1.8668;2.9639,-1.0612,-2.7237;4.2916,-.725,1.3644;.4034,-1.6036,.5635;-1.0755,-2.5009,.9216;-4.8647,.5621,.3963;-4.5267,1.9741,-.6045;.0321,-2.0591,-1.9058;.1929,-3.5309,-.9512;-1.4039,-3.0051,-1.4843;-3.874,-.9384,-1.3299;-5.084,.1063,-2.0607;-3.3738,.4671,-2.2885; 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 2055 GEPOL Volume 2531.6360 GEPOL Surface-area 1316.0978 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2420.16564826 2504.62445275 -4924.79010101 -8314.80469619 3390.01459517 -0.02855846 -4834.12747160 2413.96182335 2.00256998 95.000172714848 95.000172714848 190.000345429697 -154.008347200965 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3777 -2420.9802 -2419.4566 -2103.1915 -525.7075 -524.4769 -524.4760 -523.3070 -394.5446 -284.4370 -282.0657 -281.9362 -281.7327 -281.3974 -281.2395 -281.2070 -280.4410 -280.3926 -280.2465 -279.3003 -279.2601 -260.6491 -219.5274 -218.0425 -199.4845 -199.2484 -199.2413 -184.4641 -163.8425 -163.7411 -163.6122 -162.3463 -162.1987 -162.1907 -134.1968 -134.1941 -134.1517 -35.0231 -32.7238 -32.0492 -31.6022 -30.3068 -27.8928 -26.3687 -25.3767 -24.4427 -24.3194 -23.8225 -23.4746 -23.1112 -21.9986 -20.9985 -20.8406 -20.2478 -19.9984 -19.7066 -18.2473 -17.8714 -17.7858 -17.3155 -17.1429 -16.4455 -16.1722 -15.8744 -15.6825 -15.5004 -15.4287 -15.3436 -14.8994 -14.8488 -14.4079 -14.3026 -14.1627 -14.0242 -13.5647 -13.4296 -13.2833 -13.0475 -12.9701 -12.9031 -12.7835 -12.3634 -12.1892 -11.8773 -11.5927 -11.4528 -11.3825 -11.2401 -10.9848 -10.7868 -10.0973 -9.6222 -9.4224 -9.2572 -8.5062 1.1094 1.4908 1.9636 2.2634 2.7180 2.9095 3.1280 3.3544 3.4928 3.9267 3.9433 4.1570 4.3152 4.5205 4.5533 4.8215 4.9123 5.0402 5.1308 5.3084 5.5217 5.5381 5.6532 5.8226 5.9246 6.0804 6.2939 6.3415 6.4248 6.5542 6.6011 6.8637 6.9956 7.1339 7.1970 7.3970 7.4601 7.6922 7.8744 8.0182 8.1078 8.2883 8.3540 8.4519 8.4848 8.6058 8.6502 8.8203 9.1017 9.1279 9.3383 9.5478 9.6091 9.7760 9.9527 9.9706 10.1440 10.2685 10.3417 10.5164 10.7834 10.9861 10.9902 11.2080 11.2895 11.3773 11.5164 11.6265 11.8941 12.0186 12.1276 12.2501 12.5015 12.6089 12.6584 12.7176 12.7791 13.0110 13.1075 13.2759 13.3749 13.4706 13.5823 13.6617 13.7033 13.8367 13.9467 14.0614 14.1750 14.2503 14.2923 14.5537 14.6595 14.7425 14.8312 14.9769 15.0505 15.1371 15.2286 15.3306 15.4254 15.7342 15.8488 15.9150 16.1618 16.3800 16.4907 16.6073 16.6901 16.9527 17.0512 17.1854 17.3387 17.4735 17.5985 17.7878 17.8501 17.9932 18.2641 18.3864 18.5229 18.6022 18.6800 18.9326 19.1247 19.3304 19.4014 19.5682 19.8409 19.9351 20.1006 20.4339 20.5137 20.6906 20.8473 21.0770 21.2219 21.5140 21.6211 21.7774 21.9605 22.1752 22.2222 22.4527 22.4872 22.5485 22.8795 23.0756 23.2747 23.3467 23.5714 23.8018 24.0087 24.1692 24.2967 24.4250 24.6507 24.7479 25.1742 25.3454 25.4416 25.5497 25.7363 25.8836 26.2709 26.3961 26.5828 26.7197 26.9604 27.1677 27.1895 27.5445 27.7050 27.7721 28.0209 28.1815 28.3065 28.4053 28.6787 28.8227 28.9773 29.2393 29.3798 29.4598 29.6837 29.7521 30.0683 30.3684 30.5475 30.7076 30.7920 30.8786 31.1041 31.2716 31.6243 31.7453 31.8666 32.0626 32.1017 32.4987 32.7137 32.9101 33.0303 33.1235 33.3324 33.5244 33.7741 34.0377 34.1588 34.4867 34.6111 34.7691 34.9579 35.2939 35.3822 35.5545 35.8663 36.1162 36.3093 36.4288 36.6376 36.6965 36.8748 37.2253 37.3244 37.4419 37.6566 37.8394 37.9622 38.1393 38.2813 38.3367 38.6494 38.7654 38.9996 39.2417 39.5243 39.6487 40.1130 40.3182 40.4372 40.5937 40.7184 40.8310 41.0877 41.3015 41.4165 41.4513 41.7545 41.8978 42.0717 42.2680 42.3521 42.4514 42.7172 42.9355 43.0357 43.1476 43.3303 43.5559 43.5884 43.6648 43.7809 44.1515 44.3438 44.5758 44.6306 44.7229 44.8782 44.9654 45.0593 45.2175 45.3380 45.4413 45.7596 45.9613 46.0906 46.1210 46.3345 46.3748 46.6934 46.8559 47.0350 47.2394 47.2967 47.5513 47.7289 47.8393 48.0834 48.1402 48.2507 48.4974 48.8510 49.0152 49.2615 49.4888 49.6576 50.1071 50.1687 50.4267 50.5444 50.7831 51.2777 51.3427 51.4320 51.7024 51.8166 51.9091 51.9863 52.3048 52.5922 52.8139 53.1610 53.3936 53.5881 53.8421 54.0131 54.0781 54.4021 54.4438 54.8185 55.0910 55.1592 55.4000 55.5699 55.9418 56.1135 56.2825 56.3815 56.7267 56.8508 57.0494 57.4726 57.5260 57.6338 57.9301 58.0221 58.2528 58.6193 58.8783 59.3991 59.4507 59.6565 59.8061 59.9070 60.2314 60.5025 60.6155 60.7239 60.9335 61.2813 61.4867 61.8501 61.9050 62.3108 62.5084 62.7749 62.9983 63.3883 63.4714 63.9719 64.1040 64.4092 64.6552 64.7398 64.9308 65.0894 65.4054 65.6038 65.8316 66.1607 66.3238 66.5561 66.7803 66.9136 67.1862 67.4391 67.7208 67.9265 68.2332 68.3483 68.8413 69.1276 69.2665 70.1993 70.2826 70.7596 70.9125 71.2323 71.6789 71.9017 72.2224 72.4119 72.5069 73.1410 73.3091 73.5576 73.7471 73.9513 74.4059 74.4878 74.8508 75.2806 75.5696 75.8855 76.1654 76.6294 76.9805 77.2903 77.4950 77.5989 77.9434 78.1526 78.2438 78.3770 78.6685 78.9988 79.1553 79.5723 79.6511 79.9632 80.0922 80.4005 80.6014 80.7885 80.8363 81.1103 81.1890 81.3554 81.5661 81.7598 81.9147 82.0423 82.2081 82.5546 82.6151 82.8374 83.0852 83.2558 83.5095 83.7773 83.9766 83.9949 84.1582 84.4749 84.5960 84.6364 85.0983 85.2163 85.4198 85.5250 85.9928 86.0528 86.1922 86.3332 86.5698 86.6818 86.9984 87.0309 87.3807 87.5776 87.7308 87.8002 87.9883 88.1216 88.2839 88.6417 88.7064 88.7523 89.0786 89.1677 89.3877 89.6180 89.8537 89.9842 90.2141 90.3046 90.6098 90.7022 90.9514 91.1146 91.2794 91.5458 91.7013 91.8362 92.0353 92.4179 92.4527 92.7305 93.1573 93.3278 93.5667 93.6377 93.9136 94.2248 94.3852 94.6523 94.7247 95.0706 95.1519 95.3832 95.7563 95.8981 96.2026 96.4640 96.7764 96.9768 97.2094 97.4573 97.4900 97.7319 98.2114 98.3676 98.5959 98.6542 98.7538 98.9536 99.2142 99.3241 99.7904 100.1219 100.1447 100.5183 100.7142 100.8229 101.0725 101.2627 101.3455 101.6453 101.8937 102.1582 102.3405 102.6358 102.7904 102.9369 102.9739 103.2770 103.7261 104.0876 104.3231 104.3925 104.7405 105.2153 105.5166 105.7400 105.8731 106.2928 106.4433 106.5932 106.7427 106.9678 107.1649 107.4368 107.7457 107.9859 108.4028 108.5465 108.6263 108.8620 109.1286 109.3339 109.4011 109.9794 110.2602 110.5070 110.8026 111.0118 111.1147 111.5120 111.9946 112.0582 112.3972 112.6375 112.9388 113.4008 113.5142 113.6560 113.9225 113.9863 114.1019 114.4378 114.6522 114.8389 114.9736 115.1564 115.3159 115.6563 115.8014 116.1013 116.1651 116.4631 116.6175 117.3332 117.6168 117.6629 118.0113 118.5208 118.6132 119.0105 119.3180 119.4083 119.7857 119.9177 120.2423 120.3415 120.6719 121.0805 121.2539 121.4787 121.9175 121.9740 122.4910 122.6028 122.8479 122.9294 123.3781 123.7938 124.2157 125.1822 126.0480 126.3696 126.6396 127.0149 127.0579 127.7057 128.2645 128.5471 128.7506 129.0895 129.4794 129.9622 130.3980 130.9308 131.0703 131.3554 132.0505 132.7444 133.0384 133.3272 133.3775 133.6787 133.9813 134.0807 134.2281 134.4189 134.7838 135.1451 135.3193 135.6469 135.7309 136.1770 136.7713 137.0075 137.4706 137.9927 138.4648 139.0610 139.4723 139.8116 141.4470 141.5306 142.4503 142.7443 142.7813 143.1263 143.3453 143.5559 143.6840 143.9052 143.9820 144.2698 144.3884 145.3852 145.5741 145.6019 146.4876 146.7027 146.8598 147.3738 147.7885 147.8285 148.3290 148.3796 148.5487 148.7360 148.8120 148.9988 149.1377 149.3905 149.7388 150.0648 150.1588 150.4058 150.5547 150.6150 151.1188 151.3343 152.2963 152.7311 153.0966 153.4169 154.3094 154.6293 154.6533 154.8179 155.0742 155.1691 155.6913 156.1629 156.5838 156.9601 157.3077 157.4512 158.1040 158.2593 158.6111 159.7043 160.1100 160.2205 161.3935 161.8361 162.6365 162.9089 163.7437 164.9408 165.8797 166.3467 167.0210 167.0991 168.3688 169.1275 169.9306 171.4618 171.8489 172.2497 172.7771 173.1259 176.0554 177.3386 179.1243 179.2750 179.9788 183.1673 183.4528 184.1435 184.5694 184.8790 185.7425 186.3804 186.7641 187.4859 187.9346 188.3396 188.6004 188.9322 189.0255 189.4340 189.9497 190.5978 191.5080 191.7926 192.2666 192.8117 194.7365 196.7820 198.0916 198.6694 200.4592 200.9015 202.4275 203.1103 207.1077 211.8483 219.2283 221.5937 222.9614 223.4870 227.5527 229.5158 230.9882 246.2674 246.9670 247.8292 256.0659 260.1734 261.4191 294.8683 297.4927 312.6075 433.8891 523.3739 528.4029 617.7067 627.0204 632.1461 634.2971 636.3215 637.0541 638.0711 638.9430 646.8408 646.9648 649.2913 653.8730 712.8776 904.9420 1199.6894 1203.9267 1205.9121 1209.1983 -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 Cl S S P O O O O N 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 -0.089968 -0.154632 -0.430366 0.610747 -0.251561 -0.317278 -0.325317 -0.428395 -0.060135 0.021936 -0.076599 0.201144 0.400399 -0.178289 -0.204140 -0.134423 0.124628 0.021177 0.013385 -0.261747 -0.230545 0.175678 0.150921 0.151037 0.147037 0.141840 0.106745 0.118276 0.097713 0.109374 0.089175 0.098129 0.098125 0.076723 0.101938 0.087269 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 Cl S S P O O O O N 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 17.0900 16.1546 16.4304 14.3893 8.2516 8.3173 8.3253 8.4284 7.0601 5.9781 6.0766 5.7989 5.5996 6.1783 6.2041 6.1344 5.8754 5.9788 5.9866 6.2617 6.2305 0.8243 0.8491 0.8490 0.8530 0.8582 0.8933 0.8817 0.9023 0.8906 0.9108 0.9019 0.9019 0.9233 0.8981 0.9127 17.0000 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 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 -0.0900 -0.1546 -0.4304 0.6107 -0.2516 -0.3173 -0.3253 -0.4284 -0.0601 0.0219 -0.0766 0.2011 0.4004 -0.1783 -0.2041 -0.1344 0.1246 0.0212 0.0134 -0.2617 -0.2305 0.1757 0.1509 0.1510 0.1470 0.1418 0.1067 0.1183 0.0977 0.1094 0.0892 0.0981 0.0981 0.0767 0.1019 0.0873 1.2104 2.2604 2.0458 5.4346 2.1914 2.0627 2.1078 2.0856 3.1930 3.7994 3.8995 3.8174 4.3469 3.9844 4.0643 4.0076 3.8161 3.8136 3.8723 3.9482 3.8939 0.9813 1.0208 1.0041 1.0107 1.0064 0.9857 1.0157 1.0087 0.9903 1.0025 1.0060 1.0058 1.0157 1.0099 1.0130 1.2104 2.2604 2.0458 5.4346 2.1914 2.0627 2.1078 2.0856 3.1930 3.7994 3.8995 3.8174 4.3469 3.9844 4.0643 4.0076 3.8161 3.8136 3.8723 3.9482 3.8939 0.9813 1.0208 1.0041 1.0107 1.0064 0.9857 1.0157 1.0087 0.9903 1.0025 1.0060 1.0058 1.0157 1.0099 1.0130 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0063 1.1052 0.9720 1.8669 1.1308 1.2007 1.0117 1.1093 0.8471 0.8571 1.9935 1.0912 0.9347 1.1571 1.2866 1.3324 0.9525 0.9735 1.4389 1.4597 0.9675 1.3737 0.9666 1.3925 0.9795 0.9623 0.9813 0.9716 0.9583 0.9942 0.9798 0.9903 0.9851 0.9892 0.9814 0.9840 0.9873 0 16 1 3 1 10 2 3 3 5 3 6 4 11 4 12 5 17 6 18 7 12 8 9 8 10 8 12 9 11 9 13 10 21 10 22 11 14 13 15 13 23 14 16 14 24 15 16 15 25 17 19 17 26 17 27 18 20 18 28 18 29 19 30 19 31 19 32 20 33 20 34 20 35 -0.023718692 -2420.189366951071 -17.92116 19.23411 1.31294 -2.44717 2.77768 0.33051 -5.56748 5.59165 0.02417 1.35412 3.44189