Gaussian 16 GINC-ITCOTCK ACOOKSY tC-DEA + 6 H2O ES64L-G16RevB.01 8-Dec-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 57 57 110 110 532 (5D, 7F) CC-pVDZ RB3LYP CC-pVDZ FOpt # opt b3lyp cc-pVDZ empiricaldispersion=gd3bj scrf=(smd,solvent=water) 380.24809999999997 0 1 AuxInfo=1/0/N:42,45,20,38,39,9,7,11,1,10,5,6,2,3,4,15,17,18,37,19,36;24;27;30;33;52;55/E:(1,2)(4,5);;;;;;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1;;;;;;/rA:57C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOHHOHHOHHOHHSNCCHHCHHCHHHHHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;;s24;s24;;s27;s27;;s30;s30;;s33;s33;s2s6;s10;s37;s37;s38;s38;s38;s39;s39;s39;s42;s42;s42;s45;s45;s45;;s52;s52;;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /opt/g16B01/g16/g16 Output=/home/acooksy/gaussd/byron/tC-DEA+6H2O_b3_ccpVDZ.log nprocshared=10 mem=400MW chk=tC-DEA+6H2O.chk # opt b3lyp cc-pVDZ empiricaldispersion=gd3bj scrf=(smd,solvent=water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=16,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 tC-DEA + 6 H2O Add virtual bond connecting atoms O27 and H26 Dist= 3.26D+00. Add virtual bond connecting atoms H56 and O52 Dist= 3.37D+00. Add virtual bond connecting atoms H32 and O19 Dist= 3.43D+00. Add virtual bond connecting atoms O24 and H16 Dist= 3.50D+00. Add virtual bond connecting atoms H28 and N17 Dist= 3.64D+00. Add virtual bond connecting atoms H29 and O30 Dist= 3.65D+00. Add virtual bond connecting atoms H34 and O19 Dist= 3.71D+00. Add virtual bond connecting atoms O55 and H12 Dist= 4.33D+00. Add virtual bond connecting atoms H56 and H12 Dist= 4.27D+00. Add virtual bond connecting atoms H57 and H12 Dist= 4.43D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 12 15 16 17 18 19 19 20 20 20 24 24 26 27 27 29 30 30 33 33 37 37 38 38 38 39 39 39 42 42 42 45 45 45 52 52 52 55 55 2 12 18 3 36 15 17 17 18 19 6 11 15 7 36 8 9 10 13 11 37 14 55 56 57 16 24 28 20 32 34 21 22 23 25 26 27 28 29 30 31 32 34 35 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 56 56 57 1.3657 1.0921 1.3645 1.4324 1.7842 1.3572 1.3376 1.3597 1.3953 1.255 1.4051 1.3985 1.413 1.3971 1.7932 1.0924 1.3928 1.421 1.0879 1.4184 1.3835 1.0878 2.2893 2.2603 2.3432 1.0368 1.8539 1.9258 1.4681 1.8175 1.9637 1.0994 1.0954 1.0977 0.9721 0.9936 1.7266 0.9869 0.9817 1.9316 0.9725 0.986 0.9765 0.974 1.4653 1.4654 1.0998 1.1017 1.5316 1.1017 1.0999 1.5316 1.1029 1.1016 1.1011 1.103 1.1011 1.1016 0.9727 0.9765 1.7846 0.9878 0.9709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 12 1 1 3 2 2 15 17 17 18 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 1 1 56 3 3 5 3 3 4 1 1 4 4 4 32 18 18 18 21 21 22 16 16 25 24 26 26 28 27 29 29 31 34 19 2 10 10 38 37 37 37 40 40 41 37 37 37 43 43 44 38 38 38 46 46 47 39 39 39 49 49 50 53 53 54 56 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 24 24 24 26 27 27 27 29 30 30 30 33 34 36 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 52 52 52 55 56 12 18 18 3 36 36 15 17 17 18 19 19 11 15 15 7 36 36 8 9 9 10 13 13 11 37 37 10 14 14 56 57 57 5 16 16 4 28 28 4 20 20 32 34 34 21 22 23 22 23 23 25 26 26 27 28 29 29 30 31 32 32 35 33 6 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 54 56 56 57 52 123.1701 120.8601 115.9682 117.0598 121.9861 120.6688 120.953 121.3195 117.7208 119.2007 121.8372 118.9519 120.2428 121.8671 117.8776 118.6709 120.3654 120.7353 119.4931 121.5221 118.9765 120.8315 118.1941 120.9738 117.0101 121.7897 121.1621 121.71 117.1776 121.1079 158.8504 162.4308 38.6767 124.5118 116.4056 115.1768 120.5048 128.8988 110.5964 120.524 120.6611 118.799 113.3805 129.6502 74.2817 110.1759 108.3809 109.5515 109.8844 108.7948 110.0461 97.4944 93.9475 102.4647 164.351 89.3134 118.3372 100.7992 152.9435 95.2947 81.4835 101.8047 100.3626 152.6541 98.4541 120.9218 120.7743 117.3689 106.7409 109.0033 115.6463 105.9293 109.3403 109.711 108.9877 106.7415 115.6086 105.9697 109.7075 109.3634 109.6446 111.7287 111.4574 107.7785 107.9837 108.1037 109.6647 111.4682 111.7177 107.9669 107.7971 108.0816 102.4919 100.445 105.9534 102.4 100.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 1 15 17 19 52 1 15 17 19 52 12 16 28 32 56 12 16 28 32 56 55 24 27 30 55 55 24 27 30 55 8 10 14 5 1 8 10 14 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 190.1872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8974 175.6368 175.7467 179.5105 169.1009 180.2237 192.3256 190.4029 175.6742 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 12 12 18 18 2 2 18 18 2 2 12 12 1 1 36 36 1 3 2 2 17 17 2 2 15 15 18 18 19 19 17 17 19 19 17 17 18 18 11 11 15 15 6 6 15 15 6 6 11 11 5 5 36 36 5 7 6 6 8 8 7 7 13 13 9 9 37 37 9 9 11 11 1 57 3 3 5 5 3 3 4 4 1 1 1 4 4 4 4 4 34 34 4 32 16 25 24 24 26 28 27 27 35 10 10 10 39 39 39 10 10 10 38 38 38 37 37 37 40 40 40 41 41 41 37 37 37 43 43 43 44 44 44 53 54 53 54 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 26 26 27 27 29 29 33 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 52 52 52 52 55 2 2 2 2 12 12 12 12 18 18 18 18 3 3 3 3 36 36 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 11 11 11 11 15 15 15 15 7 7 7 7 36 36 9 9 9 9 10 10 10 10 11 11 11 11 37 37 37 37 56 56 24 24 24 24 27 27 27 27 20 20 20 20 20 20 30 30 30 30 34 34 26 26 27 27 29 29 30 30 34 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 55 55 56 56 56 3 36 3 36 56 57 56 57 4 20 4 20 15 17 15 17 6 6 5 16 5 16 4 28 4 28 3 28 3 28 1 20 1 20 32 34 32 34 7 36 7 36 10 14 10 14 3 16 3 16 8 9 8 9 2 2 10 13 10 13 11 37 11 37 5 14 5 14 38 39 38 39 52 52 25 26 25 26 26 29 26 29 21 22 23 21 22 23 29 31 29 31 33 33 27 27 28 29 30 30 31 32 19 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 57 57 12 12 57 -176.3173 9.7821 4.1617 -169.7389 59.5712 -115.1679 -120.8861 64.3747 2.3836 -179.0859 -177.1704 1.36 171.4155 -7.618 -14.5989 166.3677 -152.1378 34.1781 -18.851 -175.4594 160.2162 3.6078 4.2691 -175.7007 -174.7945 5.2357 2.5107 -177.5144 -178.6633 1.3116 -5.9296 175.513 175.2102 -3.3472 -48.7656 -137.3315 130.0632 41.4973 0.2499 -174.3002 -178.4372 7.0127 0.4092 -178.8202 179.1478 -0.0816 23.0967 179.9604 -155.6202 1.2435 179.9221 -1.1314 -5.5487 173.3978 -30.1894 155.3741 1.3597 -178.9204 -179.6885 0.0315 -0.6677 177.1116 179.6202 -2.6005 -0.202 178.9972 -177.9962 1.2031 175.7139 7.0708 -6.5983 -175.2414 -40.9655 136.4961 -105.3807 -1.7494 97.0599 -159.3087 -9.2194 -127.4164 165.712 47.515 -113.764 6.4968 126.5835 64.7914 -174.9478 -54.861 68.385 -26.4686 -164.8807 100.2657 79.2696 -28.3195 -40.4764 58.1013 36.9813 138.8945 -116.9009 -21.7945 89.5828 -11.5957 16.6624 160.554 46.5557 -77.5726 -30.429 -144.4273 91.4444 -46.6779 -160.7159 77.4051 144.288 30.25 -91.629 177.8835 58.4597 -62.6085 -61.6427 178.9336 57.8653 54.1246 -65.2991 173.6326 -178.2374 62.2556 -58.7841 -54.5306 -174.0376 64.9226 61.2963 -58.2107 -179.2504 -34.3653 71.4216 -111.0261 -4.6791 -77.2859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 559 A 532 A 1139 559 2848.0339105755 57 1.00e+00 60 F Berny optimization. local minimum Step number 42 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00108 0.00122 0.00233 0.00260 0.00333 0.00347 0.00365 0.00391 0.00433 0.00505 0.00677 0.00718 0.00805 0.00938 0.01027 0.01119 0.01163 0.01233 0.01332 0.01406 0.01489 0.01608 0.01646 0.01713 0.01765 0.01778 0.01841 0.01881 0.01915 0.01983 0.01991 0.02052 0.02078 0.02113 0.02157 0.02161 0.02316 0.02396 0.02431 0.02551 0.02756 0.02828 0.03037 0.03134 0.03605 0.03846 0.04168 0.04205 0.04521 0.04911 0.04979 0.05363 0.05426 0.05443 0.05546 0.05628 0.05649 0.05713 0.06406 0.06468 0.06767 0.07103 0.07216 0.07573 0.07715 0.07880 0.08221 0.09301 0.09817 0.09925 0.09941 0.10335 0.11373 0.12078 0.12796 0.13175 0.13289 0.13545 0.14408 0.15063 0.15651 0.15993 0.15997 0.16001 0.16013 0.16019 0.16023 0.16046 0.16061 0.16070 0.16179 0.16295 0.16594 0.17098 0.17948 0.21574 0.21606 0.22151 0.22432 0.22756 0.23188 0.23240 0.23922 0.24372 0.24631 0.24658 0.25296 0.26016 0.26084 0.26606 0.27707 0.29468 0.30134 0.33012 0.33351 0.33361 0.33421 0.33548 0.33559 0.33619 0.33660 0.33720 0.33813 0.33942 0.34208 0.34263 0.34507 0.34575 0.34790 0.35141 0.35650 0.35906 0.36068 0.38041 0.38948 0.39566 0.41498 0.42050 0.42817 0.43154 0.43822 0.44536 0.45490 0.45919 0.46314 0.46620 0.47209 0.47600 0.47998 0.48501 0.49203 0.50338 0.51227 0.52078 0.52191 0.52571 0.52736 0.52910 0.52963 0.53505 0.53619 0.55033 0.66903 0.82784 -2.41429518e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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2.96103 3.13729 3.35957 3.37470 3.05449 -3.07762 0.16974 0.07441 -2.96141 1.09090 -2.10511 -2.06066 1.02652 0.04384 -3.11449 -3.08807 0.03679 2.98269 -0.14085 -0.26280 2.89684 -2.62913 0.62177 -0.34762 -3.05108 2.77653 0.07307 0.08440 -3.08632 -3.03965 0.07281 0.03802 -3.07854 -3.12659 0.04003 -0.10386 3.05421 3.06011 -0.06501 -0.88230 -2.32659 2.23629 0.79199 0.00455 -3.04279 -3.11291 0.12293 0.01230 -3.11703 3.13076 0.00143 0.42633 3.13730 -2.69173 0.01924 3.13802 -0.02315 -0.09872 3.02329 -0.54734 2.69063 0.02505 -3.12320 -3.13607 -0.00113 -0.00786 3.09168 3.14056 -0.04309 -0.01056 3.11826 -3.11052 0.01830 3.02195 0.18822 -0.16320 -2.99693 -0.78831 2.38394 -1.86259 -0.05774 1.69881 -2.77953 -0.13258 -2.13456 2.89129 0.88931 -2.02786 0.07297 2.16705 1.09729 -3.08506 -0.99099 1.28712 -0.30668 -2.87170 1.81768 1.26257 -0.50931 -0.59223 1.09500 0.53374 2.30724 -1.98480 -0.32140 1.39918 -0.37075 0.26929 2.87352 0.88152 -1.28001 -0.56706 -2.55906 1.56260 -0.88091 -2.87342 1.28078 2.55966 0.56715 -1.56183 3.08081 0.99651 -1.11353 -1.09944 3.09945 0.98940 0.92725 -1.15705 3.01609 -3.08768 1.10661 -1.00158 -0.93465 -3.02355 1.15144 1.09363 -0.99527 -3.10346 -0.62537 1.21774 -1.90048 -0.04530 -1.28367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001671 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.207163e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 12 15 16 17 18 19 19 20 20 20 24 24 26 27 27 29 30 30 33 33 37 37 38 38 38 39 39 39 42 42 42 45 45 45 52 52 52 55 55 2 12 18 3 36 15 17 17 18 19 6 11 15 7 36 8 9 10 13 11 37 14 55 56 57 16 24 28 20 32 34 21 22 23 25 26 27 28 29 30 31 32 34 35 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 56 56 57 1.3645 1.0904 1.3631 1.4311 1.7815 1.3547 1.3368 1.3589 1.3941 1.2548 1.4041 1.3961 1.411 1.3963 1.7903 1.0919 1.3923 1.4196 1.0874 1.416 1.3821 1.0869 2.2385 2.1575 2.2562 1.0369 1.8212 1.8742 1.4668 1.8138 1.9563 1.0988 1.0953 1.0973 0.9719 0.9954 1.708 0.9893 0.9806 1.9453 0.9726 0.9861 0.9765 0.975 1.4633 1.463 1.0991 1.1013 1.5299 1.1012 1.0993 1.5296 1.1025 1.1011 1.1004 1.1025 1.1005 1.1012 0.9727 0.9774 1.7717 0.9882 0.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 12 1 1 3 2 2 15 17 17 18 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 1 1 56 3 3 5 3 3 4 1 1 4 4 4 32 18 18 18 21 21 22 16 16 25 24 26 26 28 27 29 29 31 34 19 2 10 10 38 37 37 37 40 40 41 37 37 37 43 43 44 38 38 38 46 46 47 39 39 39 49 49 50 53 53 54 56 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 24 24 24 26 27 27 27 29 30 30 30 33 34 36 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 52 52 52 55 56 12 18 18 3 36 36 15 17 17 18 19 19 11 15 15 7 36 36 8 9 9 10 13 13 11 37 37 10 14 14 56 57 57 5 16 16 4 28 28 4 20 20 32 34 34 21 22 23 22 23 23 25 26 26 27 28 29 29 30 31 32 32 35 33 6 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 54 56 56 57 52 123.3778 120.7758 115.8439 117.0702 122.1625 120.4872 120.8105 121.3188 117.8629 119.109 121.8378 119.0403 120.3185 121.926 117.7416 118.7526 120.0479 120.9743 119.4533 121.3804 119.157 120.7455 118.347 120.9064 117.2566 121.8183 120.8805 121.529 117.1573 121.3099 160.9768 158.6076 40.4004 124.1342 116.6477 114.7217 120.4972 127.2902 112.1948 120.6548 120.4331 118.9054 108.2431 124.0819 74.0629 110.0585 108.143 109.3694 110.1502 108.9441 110.1646 96.0883 91.9063 102.6633 165.6709 90.4216 114.7596 100.3552 150.068 91.4904 81.5105 101.5031 99.9611 150.0764 98.151 120.2262 120.2227 117.2626 106.7557 108.8686 115.3678 106.0944 109.5865 109.7361 108.8901 106.7769 115.1858 106.102 109.8295 109.6365 109.7339 111.5238 111.3863 107.834 108.1125 108.1193 109.8268 111.3624 111.461 108.0789 107.9001 108.0824 102.4274 99.048 107.8911 102.411 97.2607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A98 A99 A100 A101 A102 A103 A104 A105 A106 1 15 17 19 52 1 15 17 19 12 16 28 32 56 12 16 28 32 55 24 27 30 55 55 24 27 30 8 10 14 5 1 8 10 14 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 193.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2979 175.9818 172.4118 179.2703 169.6401 179.7491 192.484 193.3612 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 12 12 18 18 2 2 18 18 2 2 12 12 1 1 36 36 1 3 2 2 17 17 2 2 15 15 18 18 19 19 17 17 19 19 17 17 18 18 11 11 15 15 6 6 15 15 6 6 11 11 5 5 36 36 5 7 6 6 8 8 7 7 13 13 9 9 37 37 9 9 11 11 1 57 3 3 5 5 3 3 4 4 1 1 1 4 4 4 4 4 34 34 4 32 16 25 24 24 26 28 27 27 35 10 10 10 39 39 39 10 10 10 38 38 38 37 37 37 40 40 40 41 41 41 37 37 37 43 43 43 44 44 44 53 54 53 54 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 26 26 27 27 29 29 33 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 52 52 52 52 2 2 2 2 12 12 12 12 18 18 18 18 3 3 3 3 36 36 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 11 11 11 11 15 15 15 15 7 7 7 7 36 36 9 9 9 9 10 10 10 10 11 11 11 11 37 37 37 37 56 56 24 24 24 24 27 27 27 27 20 20 20 20 20 20 30 30 30 30 34 34 26 26 27 27 29 29 30 30 34 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 55 55 56 56 3 36 3 36 56 57 56 57 4 20 4 20 15 17 15 17 6 6 5 16 5 16 4 28 4 28 3 28 3 28 1 20 1 20 32 34 32 34 7 36 7 36 10 14 10 14 3 16 3 16 8 9 8 9 2 2 10 13 10 13 11 37 11 37 5 14 5 14 38 39 38 39 52 52 25 26 25 26 26 29 26 29 21 22 23 21 22 23 29 31 29 31 33 33 27 27 28 29 30 30 31 32 19 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 57 57 12 12 -176.3313 9.7255 4.2647 -169.6784 62.4977 -120.5813 -118.0713 58.8497 2.5089 -178.4466 -176.938 2.1064 170.897 -8.0675 -15.0527 165.9828 -150.635 35.6245 -19.9243 -174.8126 159.0751 4.1868 4.8301 -176.8326 -174.1638 4.1734 2.1825 -176.3888 -179.1363 2.2923 -5.9506 174.9906 175.3309 -3.7279 -50.5477 -133.3061 128.1343 45.376 0.2621 -174.3386 -178.3551 7.0442 0.705 -178.5905 179.379 0.0835 24.4311 179.7493 -154.2203 1.098 179.7935 -1.3276 -5.6576 173.2212 -31.3626 154.1587 1.4346 -178.9473 -179.6833 -0.0652 -0.4486 177.1405 179.9431 -2.4677 -0.6071 178.6592 -178.2201 1.0462 173.1418 10.7881 -9.3554 -171.7092 -45.1531 136.5792 -106.7215 -3.3095 97.3361 -159.2518 -7.5979 -122.3155 165.6651 50.9474 -116.1837 4.1848 124.1659 62.8773 -176.7542 -56.7731 73.7501 -17.556 -164.5352 104.1587 72.3564 -29.1731 -33.9154 62.7599 30.5663 132.182 -113.7021 -18.3939 80.1425 -21.2667 15.4174 164.6427 50.5101 -73.338 -32.4949 -146.6275 89.5244 -50.4785 -164.6412 73.3779 146.6585 32.4958 -89.4852 176.5155 57.0936 -63.8025 -62.9964 177.5818 56.6856 53.1243 -66.2975 172.8063 -176.9069 63.4074 -57.3816 -53.5472 -173.2329 65.9781 62.6651 -57.0206 -177.8096 -35.8138 69.7795 -108.8974 -2.6136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.24809999999997 AuxInfo=1/0/N:42,45,20,38,39,9,7,11,1,10,5,6,2,3,4,15,17,18,37,19,36;24;27;30;33;52;55/E:(1,2)(4,5);;;;;;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1;;;;;;/rA:57C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOHHOHHOHHOHHSNCCHHCHHCHHHHHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;;s24;s24;;s27;s27;;s30;s30;;s33;s33;s2s6;s10;s37;s37;s38;s38;s38;s39;s39;s39;s42;s42;s42;s45;s45;s45;;s52;s52;;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2020408 0.0902060 0.0661646 -88.90479 -19.14524 -19.13721 -19.12945 -19.12295 -19.12226 -19.12202 -19.11666 -14.40245 -14.37109 -14.34230 -14.33629 -10.32360 -10.29659 -10.25500 -10.24313 -10.23333 -10.23172 -10.22064 -10.21472 -10.21075 -10.21067 -10.19684 -10.18368 -10.18148 -10.17178 -10.17178 -7.96624 -5.93048 -5.92685 -5.92036 -1.06426 -1.00922 -1.00382 -1.00024 -0.99157 -0.98245 -0.98158 -0.97820 -0.97146 -0.94445 -0.91098 -0.85268 -0.83139 -0.77440 -0.76508 -0.75176 -0.73633 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Mulliken charges: 1 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 C C C C C C C H C C C H H H N H N N O C H H H O H H O H H O H H O H H S N C C H H C H H C H H H H H H O H H O H H 0.255720 -0.243123 0.273640 0.298727 0.106736 -0.192045 0.052477 -0.010559 -0.024657 0.153396 -0.014702 -0.016600 -0.003679 -0.018200 -0.113847 0.081581 -0.331859 -0.209267 -0.420986 0.073119 0.057660 0.034923 0.039354 -0.289885 0.179272 0.156178 -0.347163 0.162021 0.145862 -0.319624 0.182600 0.179889 -0.361040 0.165019 0.139443 0.030512 -0.286583 0.064743 0.061138 0.021788 0.031320 -0.033244 0.032528 0.023056 -0.033401 0.026808 0.025959 0.034671 0.026249 0.035005 0.024781 -0.292409 0.185531 0.177141 -0.317581 0.164520 0.177086 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.2229 7.8824 -3.3533 14.1185 -188.3808 -180.6556 -175.8488 28.0490 -24.3811 -11.2749 -6.7524 0.9728 5.7796 28.0490 -24.3811 -11.2749 -438.3668 161.0112 4.3720 -100.6832 97.1612 -86.6943 -3.4791 -21.9298 -67.4019 -40.9395 -14416.0906 -5225.6244 -793.4469 681.6136 -1007.1060 237.3694 -292.0149 13.5160 12.5906 -3622.6190 -2578.7544 -1065.7411 9.3305 -232.4873 81.4427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1733.7537508 4.481E-9 5.645E-6 -6.1529109,1.6856858,4.4672251,20.6538179,-17.881423,-8.8976101 C01 [X(C15H30N4O7S1)] -4.4923909 2.9976356 -1.2987274 0.000000501 0.000008530 -0.000003894 0.000008255 -0.000010990 0.000004855 -0.000020951 0.000005420 -0.000004737 -0.000006498 0.000026873 0.000006137 -0.000000305 0.000006568 -0.000000706 -0.000007604 -0.000008291 0.000000076 0.000006597 0.000003527 -0.000003954 -0.000001161 -0.000000738 -0.000002512 -0.000003965 -0.000001519 0.000002824 -0.000007745 0.000000617 -0.000007144 0.000006813 -0.000004969 -0.000001659 -0.000008163 -0.000005709 0.000002388 0.000002173 0.000000207 -0.000005065 0.000000238 0.000004449 -0.000001438 0.000014379 -0.000000830 0.000006042 -0.000000082 0.000003409 -0.000001555 0.000006449 -0.000014199 0.000004829 -0.000006055 -0.000013271 0.000004174 0.000014879 -0.000012603 -0.000004238 0.000009235 0.000003904 -0.000001755 -0.000001871 -0.000001097 0.000005169 -0.000001623 -0.000001118 0.000004666 -0.000001165 0.000003393 0.000002727 -0.000000232 0.000000152 0.000008853 0.000001058 0.000000036 0.000000513 0.000000900 -0.000001665 -0.000007179 -0.000000792 -0.000002385 0.000004071 0.000006394 -0.000000352 0.000000674 0.000000438 0.000004951 -0.000000646 -0.000012409 0.000009930 -0.000006403 0.000009487 -0.000001216 0.000006763 -0.000002112 -0.000004640 0.000014195 -0.000003505 0.000000461 0.000002079 -0.000004509 -0.000002564 0.000005570 0.000004191 0.000003116 0.000005100 -0.000001217 0.000002348 -0.000006799 0.000002684 -0.000000756 0.000005781 -0.000002941 0.000005983 -0.000000388 0.000002648 -0.000005848 -0.000005262 0.000001370 -0.000001657 -0.000001442 -0.000002970 -0.000000357 -0.000002332 -0.000000238 -0.000004518 -0.000001908 -0.000001435 0.000000504 -0.000005206 -0.000001862 0.000002438 -0.000003377 -0.000002667 0.000000403 -0.000002910 -0.000000757 -0.000002154 -0.000003613 0.000001003 -0.000000913 0.000000033 0.000004950 -0.000003585 -0.000002476 -0.000002892 0.000000105 -0.000005217 0.000000813 0.000004318 -0.000002835 -0.000001792 -0.000001479 -0.000003125 -0.000000286 0.000009312 0.000001070 -0.000002409 0.000000334 0.000000581 -0.000001943 -0.000004114 -0.000000976 -0.000007164 0.000008575 -0.000000220 0.000012464 -0.000002565 0.000000134 0.000003403 -0.000003759 0.000001666 380.24809999999997 AuxInfo=1/0/N:42,45,20,38,39,9,7,11,1,10,5,6,2,3,4,15,17,18,37,19,36;24;27;30;33;52;55/E:(1,2)(4,5);;;;;;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1;;;;;;/rA:57C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOHHOHHOHHOHHSNCCHHCHHCHHHHHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;;s24;s24;;s27;s27;;s30;s30;;s33;s33;s2s6;s10;s37;s37;s38;s38;s38;s39;s39;s39;s42;s42;s42;s45;s45;s45;;s52;s52;;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Dec-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP TD-FC CC-pVDZ SP # td=(nstates=10) b3lyp cc-pVDZ empiricaldispersion=gd3bj scrf=(smd,solvent=water) geom=check guess=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.24809999999997 AuxInfo=1/0/N:42,45,20,38,39,9,7,11,1,10,5,6,2,3,4,15,17,18,37,19,36;24;27;30;33;52;55/E:(1,2)(4,5);;;;;;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1;;;;;;/rA:57C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOHHOHHOHHOHHSNCCHHCHHCHHHHHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;;s24;s24;;s27;s27;;s30;s30;;s33;s33;s2s6;s10;s37;s37;s38;s38;s38;s39;s39;s39;s42;s42;s42;s45;s45;s45;;s52;s52;;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; mem=400MW nprocshared=10 chk=tC-DEA+6H2O.chk # td=(nstates=10) b3lyp cc-pVDZ empiricaldispersion=gd3bj scrf=(smd,so 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=16,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=1,108=10/1 9/41=10,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 tCo-MeO+6H2O Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tC-DEA+6H2O.chk" Charge = 0 Multiplicity = 1 CC-pVDZ (5D, 7F) 559 A 532 A 532 1139 559 110 110 2874.0125523414 57 57 57 1.00e+00 60 F 0.2082508 0.0921847 0.0682810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 Singlet-A 3.0510 406.37 0.0237 0.000 110 111 0.70101 -1733.64162886 2 Singlet-A 3.7346 331.99 0.0013 0.000 109 111 -0.16112 110 112 0.66997 3 Singlet-A 3.9554 313.45 0.1779 0.000 109 111 0.63603 110 112 0.17413 110 113 -0.21102 4 Singlet-A 4.2146 294.18 0.3491 0.000 108 111 -0.16954 109 111 0.22966 109 112 -0.20204 110 113 0.59400 5 Singlet-A 4.5035 275.31 0.2048 0.000 108 111 0.67439 110 113 0.14365 6 Singlet-A 4.7136 263.04 0.0973 0.000 109 112 0.63198 110 113 0.21591 110 114 0.14891 7 Singlet-A 4.8156 257.47 0.0145 0.000 109 112 -0.13313 109 115 -0.10366 110 114 0.40793 110 115 0.52863 8 Singlet-A 5.0376 246.12 0.3747 0.000 108 113 -0.11849 109 113 -0.17673 110 113 -0.12323 110 114 0.50319 110 115 -0.39935 9 Singlet-A 5.1105 242.61 0.0110 0.000 107 111 -0.13662 108 112 0.13631 109 113 0.64481 110 114 0.10775 110 115 -0.12555 10 Singlet-A 5.3178 233.15 0.4092 0.000 107 111 -0.28193 108 112 0.58811 109 113 -0.17318 PT11786.700S Fri Dec 8 21:36:21 2023 -88.90505 -19.14519 -19.13845 -19.12942 -19.12303 -19.12270 -19.12202 -19.11628 -14.40229 -14.37010 -14.34126 -14.33673 -10.32366 -10.29627 -10.25458 -10.24205 -10.23189 -10.23125 -10.21880 -10.21426 -10.20992 -10.20982 -10.19666 -10.18232 -10.18120 -10.17113 -10.17109 -7.96667 -5.93086 -5.92725 -5.92080 -1.06535 -1.00970 -1.00558 -1.00175 -0.99228 -0.98311 -0.98165 -0.97816 -0.97227 -0.94600 -0.91199 -0.85340 -0.83231 -0.77471 -0.76580 -0.75187 -0.73647 -0.71327 -0.69209 -0.67164 -0.65283 -0.63409 -0.61985 -0.60292 -0.57274 -0.56793 -0.53687 -0.51898 -0.51724 -0.51350 -0.50982 -0.50132 -0.50096 -0.49413 -0.49107 -0.48824 -0.48370 -0.47860 -0.46402 -0.44538 -0.44228 -0.44127 -0.43497 -0.43061 -0.42938 -0.41857 -0.41068 -0.40801 -0.40540 -0.40357 -0.40067 -0.39274 -0.38664 -0.38047 -0.38009 -0.37795 -0.37517 -0.37330 -0.36472 -0.36268 -0.35811 -0.34700 -0.34518 -0.33895 -0.32241 -0.31359 -0.30957 -0.30689 -0.30444 -0.30281 -0.29736 -0.29580 -0.29128 -0.28871 -0.28529 -0.27166 -0.23776 -0.21759 -0.18403 -0.05062 -0.02157 -0.00524 0.01888 0.02608 0.05494 0.05700 0.06228 0.06828 0.07939 0.08951 0.09453 0.10039 0.10619 0.11305 0.11341 0.12100 0.13277 0.13798 0.13874 0.14148 0.14796 0.14862 0.15299 0.15964 0.16243 0.16566 0.16849 0.17449 0.17859 0.18244 0.18653 0.19275 0.19781 0.20326 0.21408 0.22056 0.22203 0.23286 0.23514 0.23976 0.24132 0.25541 0.26278 0.26436 0.27338 0.27655 0.28524 0.30740 0.31783 0.32779 0.33819 0.34310 0.35010 0.36558 0.38103 0.38732 0.39536 0.40182 0.41034 0.41063 0.42131 0.42421 0.43349 0.44234 0.44891 0.45573 0.45876 0.46124 0.46575 0.47233 0.47534 0.48318 0.48873 0.49002 0.50177 0.50646 0.50740 0.51236 0.52246 0.52332 0.52805 0.53338 0.53639 0.53950 0.54513 0.55415 0.56534 0.56610 0.57326 0.57511 0.58364 0.58947 0.59319 0.59893 0.60713 0.60934 0.61113 0.61609 0.62132 0.62865 0.63054 0.63935 0.64102 0.64440 0.64593 0.64702 0.65147 0.65213 0.65861 0.66470 0.66950 0.67309 0.68149 0.68530 0.68929 0.69262 0.69682 0.69875 0.70375 0.71430 0.72391 0.73363 0.73462 0.73838 0.74591 0.75983 0.76954 0.78318 0.78641 0.79666 0.80423 0.81800 0.82538 0.83152 0.83408 0.83857 0.84418 0.86122 0.86397 0.87214 0.87714 0.88743 0.89363 0.90073 0.90713 0.91466 0.91919 0.92371 0.92940 0.93233 0.93802 0.94384 0.96285 0.96401 0.96874 0.98529 0.99108 0.99692 1.00088 1.00763 1.01090 1.01720 1.01940 1.02822 1.03172 1.03278 1.03911 1.04965 1.06216 1.06926 1.07431 1.08497 1.09091 1.09666 1.10128 1.10672 1.10784 1.11310 1.12584 1.12690 1.14198 1.14715 1.15333 1.15865 1.16571 1.17034 1.17335 1.17885 1.18369 1.19111 1.20377 1.20723 1.21513 1.22104 1.22943 1.23467 1.23634 1.24557 1.25618 1.26052 1.26517 1.26757 1.27359 1.27873 1.28900 1.29392 1.30239 1.30888 1.32763 1.32831 1.34131 1.34686 1.35542 1.36724 1.38369 1.38962 1.39701 1.40534 1.40701 1.41906 1.42469 1.42643 1.43445 1.44537 1.45740 1.46051 1.46239 1.46898 1.47258 1.47938 1.49131 1.49831 1.50052 1.51315 1.52605 1.53083 1.53420 1.55096 1.56394 1.56613 1.56998 1.57874 1.58944 1.59969 1.60334 1.60806 1.61217 1.61533 1.62322 1.62857 1.62914 1.63348 1.63680 1.64030 1.64844 1.65785 1.66352 1.67066 1.67389 1.67937 1.68460 1.68776 1.69324 1.69801 1.70492 1.70721 1.71566 1.71653 1.71989 1.72265 1.72351 1.73032 1.73450 1.74116 1.74516 1.75092 1.75406 1.76611 1.76871 1.77213 1.77730 1.78579 1.78766 1.79104 1.80000 1.80707 1.81077 1.81887 1.82209 1.82859 1.83664 1.85081 1.86002 1.87236 1.88521 1.89248 1.89608 1.89890 1.92216 1.92696 1.93458 1.95462 1.97561 1.98519 1.99429 2.00023 2.00990 2.02195 2.03194 2.03841 2.04360 2.04776 2.06061 2.07743 2.08620 2.09333 2.10532 2.11046 2.11094 2.12370 2.12898 2.13492 2.14330 2.15000 2.15722 2.17254 2.18367 2.18892 2.19671 2.21669 2.22264 2.23050 2.24194 2.24951 2.26042 2.26333 2.27215 2.27511 2.29522 2.29815 2.31360 2.32214 2.36467 2.37030 2.38508 2.39666 2.40376 2.41366 2.41854 2.42071 2.43435 2.43743 2.44304 2.45541 2.47566 2.47761 2.48925 2.49848 2.49997 2.50241 2.52305 2.52501 2.53627 2.54129 2.55807 2.56536 2.57562 2.60148 2.61258 2.61799 2.64074 2.64615 2.67318 2.68624 2.69826 2.72214 2.74316 2.78444 2.80605 2.81144 2.84028 2.86116 2.89434 2.89744 2.90971 2.91037 2.92540 2.93271 2.93489 2.94302 2.94376 2.94982 2.95973 2.96272 3.00769 3.02176 3.05247 3.07238 3.11279 3.12480 3.13177 3.13701 3.17555 3.17932 3.27058 3.34078 3.42669 3.42993 3.43354 3.44979 3.46262 3.48568 3.49885 3.50923 3.54012 3.74960 3.75942 3.76569 3.78540 3.79359 3.81570 1-A. Mulliken charges: 1 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 C C C C C C C H C C C H H H N H N N O C H H H O H H O H H O H H O H H S N C C H H C H H C H H H H H H O H H O H H 0.255720 -0.243123 0.273641 0.298727 0.106736 -0.192044 0.052477 -0.010559 -0.024657 0.153395 -0.014702 -0.016600 -0.003679 -0.018200 -0.113847 0.081581 -0.331859 -0.209267 -0.420985 0.073119 0.057660 0.034923 0.039354 -0.289885 0.179272 0.156178 -0.347163 0.162021 0.145862 -0.319624 0.182600 0.179889 -0.361040 0.165019 0.139443 0.030512 -0.286583 0.064743 0.061138 0.021788 0.031320 -0.033244 0.032528 0.023056 -0.033401 0.026808 0.025959 0.034671 0.026249 0.035005 0.024781 -0.292409 0.185531 0.177141 -0.317581 0.164520 0.177086 -0.00000 -11.2229 7.8824 -3.3533 14.1185 -188.3808 -180.6556 -175.8488 28.0490 -24.3811 -11.2749 -6.7524 0.9728 5.7796 28.0490 -24.3811 -11.2749 -438.3667 161.0111 4.3720 -100.6832 97.1611 -86.6944 -3.4791 -21.9298 -67.4019 -40.9395 -14416.0906 -5225.6243 -793.4470 681.6133 -1007.1059 237.3695 -292.0148 13.5160 12.5906 -3622.6189 -2578.7544 -1065.7412 9.3305 -232.4874 81.4428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ITCOTCK ACOOKSY 2023-12-08T00:00:00.000 0 tCo-MeO+6H2O 0 1 Version=ES64L-G16RevB.01 State=1-A HF=-1733.7537508 RMSD=1.963e-09 PG=C01 [X(C15H30N4O7S1)] 0 2.6638188433 1.4619088967 -0.3738696492 0 1.3588969777 1.1482955107 -0.6201634981 0 1.0267523578 -0.2415174318 -0.6988076246 0 3.2801718527 -0.848394066 -0.521890144 0 -1.360314082 0.1482393126 -0.3506946792 0 -1.2933972548 1.5505091319 -0.3257381091 0 -2.404907103 2.2681356049 0.1205744059 0 -2.364135541 3.3589601915 0.147922563 0 -3.5754407023 1.6230557356 0.5108986554 0 -3.6632431459 0.2063091516 0.4948951022 0 -2.5216381522 -0.5093162118 0.0592635326 0 3.0195794322 2.4833452048 -0.2360614922 0 -4.4170837427 2.2312150973 0.8337914332 0 -2.509086642 -1.5959554678 0.0412933765 0 -0.2655008169 -0.6439093975 -0.7565877282 0 -0.4359167144 -1.6663024459 -0.7283477074 0 1.975058892 -1.1837883257 -0.6971041978 0 3.6131352665 0.4867435364 -0.2979341721 0 4.1921319448 -1.7101669955 -0.5318008059 0 5.007818168 0.8291725899 0.0008127606 0 5.6501357083 0.5722646448 -0.8528975018 0 5.0594502146 1.9046426562 0.2016479188 0 5.3410264307 0.2637563554 0.8801546889 0 -1.0179429287 -3.385833485 -0.5828071265 0 -1.2494661304 -3.4959863158 -1.5202614962 0 -0.0859103929 -3.7332554196 -0.5459500825 0 1.5884382471 -4.0039997488 -0.7472577957 0 1.7373338019 -3.0342943996 -0.8747882387 0 2.0839499936 -4.1503039787 0.0862390734 0 3.4151383702 -3.5693023244 1.380255287 0 2.7838170583 -2.9542808594 1.7916015642 0 3.7256999108 -3.0435890102 0.6058782272 0 5.9244537755 -2.0113543955 1.7043503548 0 5.6235768603 -1.8068529408 0.7981576867 0 5.1635051487 -2.5321030905 2.0212246632 0 0.138959338 2.3916450597 -0.9935653521 0 -4.7930639428 -0.4587294916 0.9323744163 0 -4.9070092371 -1.907670533 0.7626792446 0 -6.0240530316 0.2827267561 1.206950519 0 -5.7266927401 -2.2396445678 1.4153196717 0 -3.9940834468 -2.3848060072 1.1523888524 0 -5.1669666839 -2.3815495746 -0.6685795306 0 -5.7885326691 1.1333947726 1.8653792674 0 -6.6728578601 -0.3848465383 1.7916045041 0 -6.7760916084 0.7767083681 -0.0300735407 0 -5.1738797001 -3.4835685526 -0.7003747221 0 -4.384999635 -2.0291466468 -1.3591294153 0 -6.1386031444 -2.0224958297 -1.039907595 0 -7.6543474945 1.3679837764 0.2775560933 0 -7.1291158395 -0.0636226653 -0.6467118164 0 -6.1394609661 1.4184375804 -0.6590661691 0 1.564107767 4.8138748466 0.8638539588 0 1.4336774881 5.4807807851 0.1678719974 0 1.043941865 4.0567754242 0.5298405466 0 4.2206152376 4.2772649232 0.3557999967 0 3.2783624166 4.4587952158 0.5917456167 0 4.2133179813 4.3607155886 -0.6113857879 Gaussian 16 8-Dec-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RB3LYP TD-FC Aug-CC-pVDZ SP # td=(nstates=10) b3lyp aug-cc-pVDZ empiricaldispersion=gd3bj scrf=(smd,solvent=water) geom=check guess=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.24809999999997 AuxInfo=1/0/N:42,45,20,38,39,9,7,11,1,10,5,6,2,3,4,15,17,18,37,19,36;24;27;30;33;52;55/E:(1,2)(4,5);;;;;;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1;;;;;;/rA:57C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOHHOHHOHHOHHSNCCHHCHHCHHHHHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;;s24;s24;;s27;s27;;s30;s30;;s33;s33;s2s6;s10;s37;s37;s38;s38;s38;s39;s39;s39;s42;s42;s42;s45;s45;s45;;s52;s52;;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; mem=400MW nprocshared=10 chk=tC-DEA+6H2O.chk # td=(nstates=10) b3lyp aug-cc-pVDZ empiricaldispersion=gd3bj scrf=(sm 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=16,7=10,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=1,108=10/1 9/41=10,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 tCo-MeO+6H2O Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tC-DEA+6H2O.chk" Charge = 0 Multiplicity = 1 Aug-CC-pVDZ (5D, 7F) 949 A 895 A 895 1529 949 110 110 2874.0125523414 57 57 57 1.00e+00 60 F 0.2082508 0.0921847 0.0682810 13 -1733.89873124 1 Singlet-A 2.9262 423.70 0.0185 0.000 110 111 0.70122 -1733.79119416 2 Singlet-A 3.5980 344.59 0.0017 0.000 109 111 0.11186 110 112 0.68164 3 Singlet-A 3.8335 323.42 0.1656 0.000 109 111 0.64902 110 112 -0.12219 110 113 0.18690 4 Singlet-A 4.0774 304.07 0.3730 0.000 108 111 -0.12305 109 111 -0.22447 109 112 0.18405 110 113 0.58224 110 114 -0.19132 5 Singlet-A 4.2125 294.33 0.0066 0.000 110 113 0.23794 110 114 0.61571 110 116 0.20644 6 Singlet-A 4.3954 282.08 0.0933 0.000 108 111 0.59484 110 115 -0.11266 110 116 -0.26332 110 117 0.15507 7 Singlet-A 4.4018 281.67 0.0487 0.000 108 111 0.31191 110 113 0.11277 110 114 -0.16863 110 115 0.40223 110 116 0.39572 110 117 -0.11640 8 Singlet-A 4.4764 276.98 0.0210 0.000 108 111 -0.12402 109 112 -0.16134 110 115 0.51667 110 116 -0.34950 110 117 0.21093 9 Singlet-A 4.5773 270.87 0.1047 0.000 109 112 0.62910 110 113 -0.15510 110 115 0.19254 10 Singlet-A 4.6531 266.46 0.0623 0.000 110 116 0.26508 110 117 0.45541 110 118 0.39534 110 120 0.10411 PT105150.700S Sat Dec 9 00:31:40 2023 -88.91493 -19.16335 -19.15350 -19.14514 -19.14158 -19.14135 -19.14106 -19.13426 -14.40731 -14.37529 -14.34455 -14.34338 -10.32735 -10.29849 -10.25589 -10.24349 -10.23441 -10.23252 -10.21726 -10.21621 -10.20791 -10.20786 -10.19741 -10.18327 -10.18198 -10.16855 -10.16843 -7.97358 -5.93783 -5.93430 -5.92804 -1.07348 -1.02527 -1.01930 -1.01327 -1.00168 -1.00097 -0.99908 -0.99432 -0.97852 -0.94937 -0.91767 -0.85740 -0.83661 -0.77842 -0.76878 -0.75536 -0.73975 -0.71677 -0.69606 -0.67662 -0.65731 -0.63744 -0.62290 -0.60643 -0.57838 -0.57273 -0.54178 -0.53145 -0.52583 -0.52436 -0.51979 -0.51556 -0.51414 -0.50798 -0.49804 -0.49317 -0.49041 -0.48299 -0.46955 -0.45247 -0.44874 -0.44550 -0.43876 -0.43442 -0.43329 -0.42272 -0.41941 -0.41775 -0.41733 -0.41150 -0.40887 -0.40095 -0.39957 -0.39487 -0.39378 -0.39022 -0.38224 -0.37820 -0.36889 -0.36752 -0.36262 -0.35097 -0.34766 -0.34352 -0.32739 -0.32529 -0.32099 -0.31932 -0.31796 -0.31441 -0.31358 -0.31191 -0.30639 -0.30066 -0.29578 -0.27737 -0.24356 -0.22244 -0.18831 -0.05928 -0.03103 -0.01503 -0.01348 -0.00743 -0.00290 0.00499 0.00692 0.01009 0.01223 0.01649 0.01876 0.02059 0.02352 0.02754 0.02977 0.03327 0.03777 0.03834 0.04183 0.04490 0.04860 0.05162 0.05318 0.05588 0.05838 0.06219 0.06557 0.06562 0.06744 0.07195 0.07474 0.07570 0.07765 0.08033 0.08410 0.08787 0.08993 0.09040 0.09364 0.09458 0.09606 0.09789 0.09945 0.10307 0.10357 0.10782 0.10810 0.11115 0.11197 0.11310 0.11425 0.11576 0.12077 0.12129 0.12540 0.12703 0.12743 0.13107 0.13228 0.13381 0.13574 0.13739 0.13877 0.13973 0.14109 0.14419 0.14505 0.14565 0.14807 0.15210 0.15534 0.15540 0.15631 0.15871 0.16115 0.16302 0.16391 0.16570 0.16643 0.17173 0.17287 0.17317 0.17573 0.17793 0.17912 0.18067 0.18332 0.18633 0.18741 0.18937 0.19044 0.19099 0.19658 0.19818 0.19935 0.20158 0.20383 0.20506 0.20831 0.20987 0.21145 0.21207 0.21330 0.21651 0.21803 0.21978 0.22273 0.22422 0.22737 0.22770 0.22900 0.23147 0.23471 0.23751 0.23868 0.24086 0.24168 0.24452 0.24493 0.24733 0.25003 0.25161 0.25320 0.25481 0.25677 0.25706 0.25940 0.26058 0.26138 0.26639 0.26744 0.27044 0.27198 0.27366 0.27383 0.27503 0.27614 0.27954 0.28384 0.28491 0.28835 0.29027 0.29158 0.29623 0.29733 0.29758 0.30015 0.30334 0.30459 0.30677 0.30979 0.31141 0.31335 0.31378 0.31744 0.32265 0.32299 0.32562 0.32757 0.33039 0.33137 0.33295 0.33546 0.33606 0.33907 0.34113 0.34578 0.34726 0.35023 0.35283 0.35350 0.35716 0.36078 0.36309 0.36521 0.36847 0.37025 0.37241 0.37470 0.37477 0.37952 0.38272 0.38334 0.38568 0.38930 0.39216 0.39270 0.39520 0.39969 0.40022 0.40256 0.40516 0.40800 0.41034 0.41291 0.41495 0.41859 0.42179 0.42682 0.42769 0.43361 0.43400 0.43670 0.43982 0.44138 0.44626 0.44758 0.45026 0.45296 0.45652 0.45879 0.46050 0.46177 0.46814 0.46922 0.47297 0.47739 0.47867 0.48290 0.48626 0.48768 0.49091 0.49284 0.49605 0.49732 0.49913 0.50431 0.50494 0.50869 0.50960 0.51400 0.51440 0.51868 0.52046 0.52566 0.52837 0.53124 0.53297 0.53723 0.53895 0.54240 0.54361 0.54567 0.54716 0.54997 0.55379 0.55512 0.55784 0.56230 0.56491 0.56753 0.56863 0.56982 0.57157 0.57462 0.57755 0.57984 0.58353 0.58560 0.58807 0.59130 0.59298 0.59466 0.59659 0.60054 0.60276 0.60474 0.61002 0.61111 0.61583 0.62047 0.62572 0.62649 0.62824 0.63296 0.63384 0.63711 0.64005 0.64186 0.64440 0.64595 0.64913 0.65144 0.65748 0.65800 0.66090 0.66302 0.66560 0.66842 0.67007 0.67145 0.67889 0.68167 0.68232 0.68794 0.69064 0.69330 0.69426 0.69540 0.70101 0.70536 0.70717 0.71064 0.71381 0.71745 0.71899 0.72214 0.72578 0.72866 0.73092 0.73509 0.73535 0.73884 0.74293 0.74475 0.74909 0.75214 0.75664 0.75840 0.76296 0.76864 0.76919 0.77371 0.77518 0.77803 0.78056 0.78384 0.78627 0.78887 0.79350 0.79540 0.79764 0.80114 0.80516 0.80708 0.81091 0.81635 0.81874 0.82304 0.82634 0.82842 0.83422 0.83622 0.83979 0.84140 0.84334 0.84511 0.85073 0.85521 0.85815 0.86166 0.86275 0.86931 0.87200 0.87538 0.87669 0.87803 0.88092 0.88565 0.88851 0.89235 0.89997 0.90162 0.90578 0.90937 0.91156 0.92395 0.92524 0.92995 0.93271 0.93457 0.93914 0.94026 0.94511 0.94809 0.95737 0.95883 0.96821 0.97144 0.97349 0.97998 0.98138 0.98629 0.99074 0.99536 1.00002 1.00210 1.00461 1.01045 1.01238 1.01612 1.02083 1.02361 1.03011 1.03225 1.03419 1.04182 1.04692 1.05282 1.05598 1.06280 1.06621 1.07146 1.07841 1.08112 1.08254 1.08341 1.08910 1.09354 1.09771 1.10018 1.10191 1.10646 1.11123 1.11365 1.12202 1.12995 1.13186 1.13859 1.14049 1.14511 1.14941 1.15745 1.16042 1.17334 1.17536 1.17648 1.18005 1.18201 1.18608 1.19354 1.20077 1.20469 1.21214 1.21507 1.21656 1.22453 1.22720 1.23096 1.23312 1.24428 1.25012 1.25433 1.26052 1.26733 1.26832 1.27258 1.27850 1.28177 1.29164 1.29512 1.30190 1.30579 1.31495 1.32249 1.33072 1.33432 1.33663 1.34502 1.35194 1.35421 1.36164 1.36742 1.37578 1.37720 1.38513 1.39188 1.39901 1.40037 1.40459 1.40924 1.41351 1.42339 1.42661 1.43132 1.43988 1.44642 1.44984 1.45463 1.45621 1.46139 1.47490 1.48063 1.48156 1.49829 1.50091 1.50548 1.51140 1.51532 1.52037 1.52431 1.53193 1.53507 1.53930 1.54147 1.54749 1.55200 1.55817 1.56117 1.56727 1.57413 1.57825 1.58021 1.58687 1.59260 1.60000 1.60344 1.60559 1.61012 1.61404 1.61678 1.62577 1.63052 1.63634 1.64044 1.65302 1.65816 1.66580 1.67147 1.67864 1.68963 1.69148 1.69352 1.69973 1.70318 1.70874 1.71402 1.71943 1.72341 1.72756 1.73389 1.73689 1.73963 1.74399 1.75636 1.76205 1.76438 1.77153 1.77595 1.78169 1.78495 1.78794 1.79125 1.79811 1.80036 1.80312 1.81035 1.81847 1.82097 1.82584 1.83104 1.83553 1.83839 1.84273 1.84412 1.84925 1.85614 1.86021 1.86570 1.86957 1.87977 1.88430 1.88901 1.89360 1.89737 1.89918 1.90553 1.91155 1.91392 1.91687 1.92382 1.92516 1.92786 1.93352 1.93815 1.94226 1.95154 1.96216 1.96562 1.97018 1.97306 1.98239 1.98455 1.98975 1.99185 2.00031 2.00293 2.00956 2.01100 2.01422 2.01561 2.02196 2.03017 2.03153 2.03771 2.03967 2.04656 2.04818 2.05003 2.06063 2.06626 2.07501 2.07662 2.07888 2.08565 2.09589 2.09843 2.10469 2.11241 2.11530 2.12381 2.13666 2.14067 2.14725 2.14955 2.15950 2.16558 2.17734 2.18917 2.19084 2.19316 2.20496 2.21210 2.21275 2.22805 2.22899 2.23984 2.24256 2.24672 2.25362 2.25895 2.26365 2.26769 2.27305 2.28179 2.28821 2.29771 2.30295 2.31132 2.31635 2.31713 2.32985 2.33246 2.33771 2.34637 2.35234 2.35497 2.36360 2.36984 2.37553 2.39010 2.39314 2.39781 2.40366 2.40613 2.41872 2.42781 2.42987 2.43483 2.44512 2.45299 2.45589 2.46814 2.47658 2.48400 2.49217 2.49685 2.50519 2.51322 2.52514 2.53111 2.53498 2.54178 2.54407 2.55253 2.56061 2.56757 2.57672 2.58974 2.59481 2.60737 2.61249 2.61980 2.62208 2.63199 2.63692 2.64000 2.64942 2.65543 2.66079 2.66628 2.67357 2.68227 2.69106 2.70120 2.71095 2.71617 2.72296 2.73135 2.74349 2.76070 2.76317 2.77183 2.79354 2.80092 2.80904 2.82572 2.82847 2.84925 2.85562 2.86451 2.87441 2.88767 2.89808 2.91874 2.92829 2.94065 2.95414 2.96659 2.97385 2.98688 2.99076 3.01352 3.02962 3.03552 3.05232 3.07296 3.08136 3.12231 3.15685 3.17408 3.19614 3.25998 3.28445 3.30897 3.33309 3.36270 3.37055 3.37423 3.37938 3.39692 3.40037 3.40748 3.41271 3.42282 3.42687 3.44664 3.45455 3.46674 3.46857 3.48772 3.50303 3.51099 3.51741 3.52294 3.53015 3.54469 3.56019 3.58326 3.58642 3.62849 3.66209 3.67592 3.70221 3.73619 3.75115 3.75740 3.77408 3.82424 3.84293 3.87584 3.88459 3.90284 3.94237 3.95791 4.03226 4.05293 4.06411 4.10437 4.13806 4.16012 4.78408 1-A. Mulliken charges: 1 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 C C C C C C C H C C C H H H N H N N O C H H H O H H O H H O H H O H H S N C C H H C H H C H H H H H H O H H O H H 1.395657 0.967212 -0.809727 -0.079476 0.088500 0.107355 0.013125 -0.961645 1.467185 0.170893 2.510311 -0.930511 -1.536396 -1.602732 0.431515 -0.222956 -0.254232 -0.160624 -0.897951 1.484056 -0.246947 -0.559403 -0.259986 -0.546406 0.196922 0.282384 -0.517885 0.272870 0.209479 -0.474455 0.254484 0.305973 -0.359799 0.303972 0.144561 -0.362471 0.134835 0.958972 0.956823 -0.614014 -0.499167 1.168100 -0.483570 -0.606128 1.221221 -0.295773 -0.302121 -0.451111 -0.312501 -0.397276 -0.306574 -0.493069 0.250521 0.222466 -0.460082 0.291450 0.194146 -0.00000 -11.9715 8.4855 -3.6004 15.1090 -195.8875 -193.3717 -181.9222 29.8222 -25.8887 -12.8231 -5.4937 -2.9779 8.4716 29.8222 -25.8887 -12.8231 -495.1149 170.5222 0.4097 -131.6978 109.1144 -97.1336 -12.8719 -19.2366 -74.6464 -43.9378 -14984.3146 -5732.5654 -854.7784 752.8569 -1119.8658 208.4432 -342.9599 -9.9327 7.3612 -3870.4985 -2686.6484 -1144.9750 8.7328 -269.4127 98.8126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ITCOTCK ACOOKSY 2023-12-09T00:00:00.000 0 tCo-MeO+6H2O 0 1 Version=ES64L-G16RevB.01 State=1-A HF=-1733.8987312 RMSD=4.183e-09 PG=C01 [X(C15H30N4O7S1)] 0 2.6638188433 1.4619088967 -0.3738696492 0 1.3588969777 1.1482955107 -0.6201634981 0 1.0267523578 -0.2415174318 -0.6988076246 0 3.2801718527 -0.848394066 -0.521890144 0 -1.360314082 0.1482393126 -0.3506946792 0 -1.2933972548 1.5505091319 -0.3257381091 0 -2.404907103 2.2681356049 0.1205744059 0 -2.364135541 3.3589601915 0.147922563 0 -3.5754407023 1.6230557356 0.5108986554 0 -3.6632431459 0.2063091516 0.4948951022 0 -2.5216381522 -0.5093162118 0.0592635326 0 3.0195794322 2.4833452048 -0.2360614922 0 -4.4170837427 2.2312150973 0.8337914332 0 -2.509086642 -1.5959554678 0.0412933765 0 -0.2655008169 -0.6439093975 -0.7565877282 0 -0.4359167144 -1.6663024459 -0.7283477074 0 1.975058892 -1.1837883257 -0.6971041978 0 3.6131352665 0.4867435364 -0.2979341721 0 4.1921319448 -1.7101669955 -0.5318008059 0 5.007818168 0.8291725899 0.0008127606 0 5.6501357083 0.5722646448 -0.8528975018 0 5.0594502146 1.9046426562 0.2016479188 0 5.3410264307 0.2637563554 0.8801546889 0 -1.0179429287 -3.385833485 -0.5828071265 0 -1.2494661304 -3.4959863158 -1.5202614962 0 -0.0859103929 -3.7332554196 -0.5459500825 0 1.5884382471 -4.0039997488 -0.7472577957 0 1.7373338019 -3.0342943996 -0.8747882387 0 2.0839499936 -4.1503039787 0.0862390734 0 3.4151383702 -3.5693023244 1.380255287 0 2.7838170583 -2.9542808594 1.7916015642 0 3.7256999108 -3.0435890102 0.6058782272 0 5.9244537755 -2.0113543955 1.7043503548 0 5.6235768603 -1.8068529408 0.7981576867 0 5.1635051487 -2.5321030905 2.0212246632 0 0.138959338 2.3916450597 -0.9935653521 0 -4.7930639428 -0.4587294916 0.9323744163 0 -4.9070092371 -1.907670533 0.7626792446 0 -6.0240530316 0.2827267561 1.206950519 0 -5.7266927401 -2.2396445678 1.4153196717 0 -3.9940834468 -2.3848060072 1.1523888524 0 -5.1669666839 -2.3815495746 -0.6685795306 0 -5.7885326691 1.1333947726 1.8653792674 0 -6.6728578601 -0.3848465383 1.7916045041 0 -6.7760916084 0.7767083681 -0.0300735407 0 -5.1738797001 -3.4835685526 -0.7003747221 0 -4.384999635 -2.0291466468 -1.3591294153 0 -6.1386031444 -2.0224958297 -1.039907595 0 -7.6543474945 1.3679837764 0.2775560933 0 -7.1291158395 -0.0636226653 -0.6467118164 0 -6.1394609661 1.4184375804 -0.6590661691 0 1.564107767 4.8138748466 0.8638539588 0 1.4336774881 5.4807807851 0.1678719974 0 1.043941865 4.0567754242 0.5298405466 0 4.2206152376 4.2772649232 0.3557999967 0 3.2783624166 4.4587952158 0.5917456167 0 4.2133179813 4.3607155886 -0.6113857879