************************************************ * JEDI ANALYSIS * * Judgement of Energy DIstribution * ************************************************ Strain Energy (kcal/mol) Deviation (%) Geometries 8.71590981 - Red. Int. Modes 8.06693960 -7.45 RIM No. RIM type indices delta_q (au) Percentage Energy (kcal/mol) 1 bond C0 C1 -0.0560804 6.8 0.5510936 2 bond C0 C2 -0.1056575 12.7 1.0225348 3 bond C0 H6 -0.0562915 4.3 0.3504164 4 bond C1 C3 -0.1055287 12.6 1.0189521 5 bond C1 H7 -0.0565877 4.4 0.3525574 6 bond C2 C3 -0.0863918 9.5 0.7664901 7 bond C2 C4 -0.1053415 12.6 1.0160207 8 bond C2 H8 -0.0581282 4.5 0.3628346 9 bond C3 C5 -0.1053682 12.6 1.0147897 10 bond C3 H9 -0.0580642 4.5 0.3627544 11 bond C4 C5 -0.0559513 6.8 0.5485962 12 bond C4 H10 -0.0565629 4.4 0.3524480 13 bond C5 H11 -0.0567547 4.4 0.3540906 14 bond angle C0 C1 C3 -0.0033998 -0.0 -0.0012773 15 bond angle C0 C1 H7 0.0016801 -0.0 -0.0003861 16 bond angle C0 C2 C3 0.0020385 -0.0 -0.0008882 17 bond angle C0 C2 C4 -0.0075484 0.1 0.0048134 18 bond angle C0 C2 H8 0.0034720 0.0 0.0014304 19 bond angle C1 C0 C2 -0.0018957 -0.0 -0.0008498 20 bond angle C1 C0 H6 0.0014076 -0.0 -0.0003542 21 bond angle C1 C3 H9 0.0027272 0.0 0.0010688 22 bond angle C1 C3 C5 -0.0076460 0.1 0.0046907 23 bond angle C1 C3 C2 0.0032528 -0.0 -0.0012629 24 bond angle C2 C0 H6 0.0000535 -0.0 -0.0000111 25 bond angle C2 C3 H9 -0.0063827 -0.0 -0.0011008 26 bond angle C2 C3 C5 0.0033201 -0.0 -0.0013163 27 bond angle C2 C4 C5 -0.0019586 -0.0 -0.0008299 28 bond angle C2 C4 H10 0.0005764 -0.0 -0.0001050 29 bond angle C3 C1 H7 0.0014395 -0.0 -0.0002232 30 bond angle C3 C2 C4 0.0020306 -0.0 -0.0008494 31 bond angle C3 C2 H8 -0.0044299 -0.0 -0.0009281 32 bond angle C3 C5 C4 -0.0033928 -0.0 -0.0013266 33 bond angle C3 C5 H11 0.0002919 -0.0 -0.0000564 34 bond angle C4 C2 H8 0.0031313 0.0 0.0012809 35 bond angle C4 C5 H11 0.0025930 -0.0 -0.0005395 36 bond angle C5 C3 H9 0.0037497 0.0 0.0014832 37 bond angle C5 C4 H10 0.0009194 -0.0 -0.0002314 38 dihedral C2 C0 C1 C3 -0.0010234 -0.0 -0.0000026 39 dihedral C2 C0 C1 H7 -0.0057060 0.0 0.0008852 40 dihedral H6 C0 C1 C3 0.0059708 0.0 0.0010255 41 dihedral H6 C0 C1 H7 0.0012881 0.0 0.0000181 42 dihedral C1 C0 C2 C3 0.0009727 -0.0 -0.0000030 43 dihedral C1 C0 C2 C4 -0.0034097 -0.0 -0.0020900 44 dihedral C1 C0 C2 H8 -0.0020398 -0.0 -0.0001824 45 dihedral H6 C0 C2 C3 -0.0057101 0.0 0.0009719 46 dihedral H6 C0 C2 C4 -0.0100925 -0.1 -0.0044996 47 dihedral H6 C0 C2 H8 -0.0087226 0.0 0.0006776 48 dihedral C0 C1 C3 C2 0.0009721 -0.0 -0.0000030 49 dihedral C0 C1 C3 C5 0.0074322 -0.1 -0.0042564 50 dihedral C0 C1 C3 H9 0.0057394 -0.0 -0.0004345 51 dihedral H7 C1 C3 C2 0.0054822 0.0 0.0008452 52 dihedral H7 C1 C3 C5 0.0119424 -0.1 -0.0049607 53 dihedral H7 C1 C3 H9 0.0102496 0.0 0.0008364 54 dihedral C0 C2 C3 C1 -0.0008942 -0.0 -0.0000032 55 dihedral C0 C2 C3 C5 0.0076033 0.0 0.0040119 56 dihedral C0 C2 C3 H9 0.0027245 0.0 0.0007248 57 dihedral C4 C2 C3 C1 -0.0090096 0.1 0.0048251 58 dihedral C4 C2 C3 C5 -0.0005121 0.0 0.0000058 59 dihedral C4 C2 C3 H9 -0.0053909 0.0 0.0014720 60 dihedral H8 C2 C3 C1 -0.0051558 0.0 0.0013516 61 dihedral H8 C2 C3 C5 0.0033417 0.0 0.0008755 62 dihedral H8 C2 C3 H9 -0.0015370 -0.0 -0.0000005 63 dihedral C0 C2 C4 C5 0.0049554 -0.0 -0.0030392 64 dihedral C0 C2 C4 H10 0.0120209 -0.1 -0.0053708 65 dihedral C3 C2 C4 C5 0.0005661 0.0 0.0000074 66 dihedral C3 C2 C4 H10 0.0076317 0.0 0.0013711 67 dihedral H8 C2 C4 C5 0.0036817 -0.0 -0.0003281 68 dihedral H8 C2 C4 H10 0.0107473 0.0 0.0008319 69 dihedral C1 C3 C5 C4 -0.0058506 -0.0 -0.0033809 70 dihedral C1 C3 C5 H11 -0.0134685 -0.1 -0.0054940 71 dihedral C2 C3 C5 C4 0.0005662 0.0 0.0000074 72 dihedral C2 C3 C5 H11 -0.0070517 0.0 0.0011059 73 dihedral H9 C3 C5 C4 -0.0038763 -0.0 -0.0003172 74 dihedral H9 C3 C5 H11 -0.0114943 0.0 0.0010130 75 dihedral C2 C4 C5 C3 -0.0005906 0.0 0.0000081 76 dihedral C2 C4 C5 H11 0.0074392 0.0 0.0011927 77 dihedral H10 C4 C5 C3 -0.0079182 0.0 0.0014324 78 dihedral H10 C4 C5 H11 0.0001115 -0.0 -0.0000008 "Told you I did. Reckless is he. ...Now, matters are worse." (Yoda) Creating tcl scripts for generating color-coded structures in VMD... Processing bond lengths... Maximum energy in a bond length: 12.68% Total energy in the bond lengths: 100.08% Processing bond angles... Maximum energy in a bond angle: 0.06% Total energy in the bond angles: 0.03% Processing dihedral angles... Maximum energy in a dihedral angle: 0.06% Total energy in the dihedral angles: -0.11% Adding all energies for the stretch, bending and torsion of the bond with maximum strain... Maximum energy in bond between atoms 0 and 2: 1.022 kcal/mol.