Gaussian 16 GINC-EXP-1-09 ACOOKSY tC-DEA + 6 H2O ES64L-G16RevC.01 28-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 57 110 110 532 (5D, 7F) CC-pVDZ RCAM-B3LYP CC-pVDZ FOpt # opt cam-b3lyp cc-pVDZ 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/acooksy/job_25943262/Gau-2407752.inp" -scrdir="/scratch/acooksy/job_25943262/" CPU=105,106,107,108 nprocshared=4 mem=400MW chk=tC-DEA+6H2O_camb3_pc1_smd.chk # opt cam-b3lyp cc-pVDZ 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=-40/1,2,3 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=-40/1,2,3 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= 3.27D+00. Add virtual bond connecting atoms H56 and O52 Dist= 3.44D+00. Add virtual bond connecting atoms H32 and O19 Dist= 3.46D+00. Add virtual bond connecting atoms O24 and H16 Dist= 3.52D+00. Add virtual bond connecting atoms H28 and N17 Dist= 3.59D+00. Add virtual bond connecting atoms H29 and O30 Dist= 3.69D+00. Add virtual bond connecting atoms H34 and O19 Dist= 3.71D+00. Add virtual bond connecting atoms H35 and H32 Dist= 3.99D+00. Add virtual bond connecting atoms H53 and H12 Dist= 4.68D+00. Add virtual bond connecting atoms H54 and H12 Dist= 4.73D+00. Add virtual bond connecting atoms H54 and S36 Dist= 4.65D+00. Add virtual bond connecting atoms H56 and H12 Dist= 4.58D+00. Add virtual bond connecting atoms H57 and H22 Dist= 4.53D+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 R64 R65 R66 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 22 24 24 26 27 27 29 30 30 32 33 33 36 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 53 54 56 16 24 28 20 32 34 21 22 23 57 25 26 27 28 29 30 31 32 35 34 35 54 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 56 56 57 1.36 1.0889 1.3572 1.4282 1.7745 1.3531 1.3297 1.3564 1.3889 1.2474 1.3989 1.3927 1.4104 1.3932 1.7832 1.0919 1.3888 1.416 1.0881 1.4122 1.3796 1.0881 2.477 2.5047 2.4241 1.0331 1.8619 1.9009 1.4605 1.8329 1.964 1.0966 1.0949 1.0973 2.3962 0.9673 0.9877 1.7326 0.9829 0.9756 1.9515 0.9681 0.9803 2.113 0.9722 0.97 2.4622 1.4596 1.4592 1.0987 1.1011 1.5271 1.1008 1.0989 1.5268 1.1011 1.1007 1.0996 1.1011 1.0997 1.1008 0.9677 0.9722 1.8219 0.9794 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 1 53 53 54 3 3 5 3 3 4 1 1 4 4 4 32 18 18 18 21 21 22 20 16 16 25 26 26 28 27 29 29 31 19 30 34 19 32 2 2 6 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 12 12 12 36 56 12 12 22 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 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 22 24 24 24 27 27 27 29 30 30 30 32 32 33 34 35 36 36 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 53 54 54 54 55 56 56 57 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 53 54 56 54 56 56 5 16 16 4 28 28 4 20 20 32 34 34 21 22 23 22 23 23 57 25 26 26 28 29 29 30 31 32 32 35 35 35 33 33 6 54 54 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 52 36 52 52 57 52 55 55 122.6188 120.9396 116.4276 116.8138 122.4399 120.4521 120.5709 121.6697 117.7539 119.2666 121.7199 119.0045 120.4178 121.8005 117.7697 118.6635 119.9267 121.2081 119.5888 121.398 119.0028 120.7909 118.1188 121.0899 117.1633 121.8983 120.8935 121.5437 117.0599 121.3951 142.3275 107.6796 104.7774 35.4344 54.1639 56.4645 123.5318 116.2578 114.7051 120.2658 127.5209 112.2131 120.6649 120.6884 118.5825 110.2894 123.4944 74.0879 109.7509 108.5978 109.7654 109.4419 109.2993 109.9718 103.3351 96.7297 91.3883 102.894 90.358 114.6151 100.5295 150.7393 93.5692 81.2224 101.7977 93.8068 79.4542 100.3739 151.7722 116.4093 97.9743 88.4154 108.0432 120.0756 120.1539 117.1847 106.8045 109.0052 115.476 105.7685 109.5028 109.8105 109.0206 106.8428 115.317 105.7719 109.8833 109.5434 109.6867 111.5973 111.3777 107.8367 108.0658 108.1433 109.7696 111.372 111.5251 108.0176 107.8926 108.1317 102.8165 101.8647 109.3995 91.2212 73.245 89.472 162.6681 102.3937 76.7704 103.2207 124.584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 15 24 17 19 52 15 24 17 19 52 16 26 28 32 56 16 26 28 32 56 24 27 27 30 55 24 27 27 30 55 10 1 14 35 12 10 1 14 35 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.5387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.8925 176.1025 173.261 179.9912 179.6343 188.8809 191.8802 167.8937 175.8314 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 12 12 18 18 2 2 2 18 18 18 2 2 12 12 1 1 36 36 1 1 3 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 5 7 7 6 6 8 8 7 7 13 13 9 9 37 37 9 9 11 11 1 54 56 1 1 53 53 56 56 1 1 53 53 54 54 3 3 5 5 3 3 4 4 1 1 1 4 4 4 4 34 4 32 18 21 23 20 16 16 25 25 26 28 27 27 29 31 19 30 35 34 2 2 6 6 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 54 56 53 53 56 56 53 54 57 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 22 24 24 24 24 27 27 29 29 30 30 32 32 33 33 36 36 36 36 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 52 52 52 52 55 55 2 2 2 2 12 12 12 12 12 12 18 18 18 18 3 3 3 3 36 36 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 36 36 9 9 9 9 10 10 10 10 11 11 11 11 37 37 37 37 53 53 53 54 54 54 54 54 54 56 56 56 56 56 56 24 24 24 24 27 27 27 27 20 20 20 20 20 20 32 32 34 34 22 22 22 57 27 27 27 27 29 29 30 30 32 32 35 35 34 35 54 54 54 54 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 53 53 54 54 54 54 56 56 56 57 3 36 3 36 53 54 56 53 54 56 4 20 4 20 15 17 15 17 6 54 6 54 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 54 2 54 10 13 10 13 11 37 11 37 5 14 5 14 38 39 38 39 52 52 52 36 52 36 52 36 52 52 55 52 55 52 55 25 26 25 26 26 29 26 29 21 22 23 21 22 23 35 35 33 33 57 57 57 55 28 29 28 29 30 30 31 32 35 35 33 33 19 32 12 52 12 52 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 12 12 12 36 12 36 12 12 12 22 -176.4007 9.8085 5.0098 -168.7811 39.9968 30.5592 89.5222 -141.3541 -150.7917 -91.8287 -0.0107 -177.0556 -178.6841 4.271 171.8595 -7.2646 -14.2187 166.6571 -150.0872 -42.0881 36.342 144.3411 -22.3269 -174.7006 156.8307 4.4571 4.2497 -175.9103 -174.8981 4.9418 1.0445 -178.8183 179.9417 0.0788 -3.2429 173.8631 177.8297 -5.0642 -47.9711 -131.8947 130.9288 47.0053 0.221 -174.682 -178.4875 6.6094 1.0147 -178.5833 179.7742 0.1762 26.6767 179.4345 -152.0647 0.6931 179.7601 -1.4287 -5.4048 173.4063 -32.2195 -123.1515 153.0099 62.0779 1.4151 -178.8117 -179.767 0.0062 -0.1749 177.4082 -179.9414 -2.3583 -1.0251 178.5554 -178.6339 0.9466 172.3006 11.0404 -10.2054 -171.4656 19.1339 34.7663 -45.9992 -43.2081 135.4715 146.7452 -34.5751 -139.5182 39.1615 -121.9047 62.2639 23.1039 -152.7276 -20.2525 163.9161 -109.4536 -5.7781 97.2109 -159.1137 -9.5014 -124.0727 165.4383 50.867 -128.0525 -8.4512 111.804 54.8421 174.4434 -65.3013 -110.51 9.9148 78.5879 -25.5187 80.8111 -159.3948 -39.3159 -51.8472 -1.7965 97.9415 94.0161 -166.2459 -113.6816 -18.3944 81.8796 -19.52 -178.1579 90.0026 -16.884 175.2223 14.8533 5.991 33.1162 28.6802 130.9875 126.5516 165.7628 51.9182 -72.2182 -32.4346 -146.2793 89.5844 -50.9583 -164.834 73.17 147.2541 33.3784 -88.6176 176.284 56.8433 -64.1285 -63.1528 177.4065 56.4347 52.5695 -66.8712 172.157 -176.6558 63.7663 -57.1366 -52.9809 -172.5588 66.5383 62.8101 -56.7678 -177.6707 -60.8689 52.4513 59.7307 63.9782 -47.9467 -43.6993 -56.3086 52.0098 62.6262 -82.9284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 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0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00000 0.00003 0.00003 -0.00002 -0.00000 0.00013 0.00013 0.00049 -0.00007 0.00024 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00009 0.00012 0.00002 0.00002 -0.00004 -0.00008 -0.00017 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00006 0.00023 0.00020 -0.00018 0.00010 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00009 0.00002 -0.00003 0.00005 -0.00005 0.00014 0.00003 0.00001 0.00001 0.00014 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00080 -0.00022 -0.00054 -0.00003 -0.00013 -0.00018 0.00001 0.00005 -0.00015 0.00019 -0.00012 0.00014 0.00008 0.00002 -0.00011 0.00008 0.00015 -0.00005 -0.00003 0.00028 0.00004 0.00014 0.00001 0.00011 -0.00109 -0.00015 -0.00003 -0.00106 -0.00012 -0.00000 -0.00003 -0.00001 -0.00006 -0.00004 0.00010 0.00005 -0.00000 -0.00005 -0.00010 0.00004 0.00000 0.00014 0.00002 -0.00001 0.00007 0.00004 -0.00009 0.00011 -0.00014 0.00007 0.00007 -0.00010 0.00011 -0.00006 -0.00001 -0.00002 -0.00005 -0.00006 0.00018 0.00037 0.00022 0.00041 0.00006 0.00005 0.00005 0.00005 0.00002 0.00007 0.00002 0.00007 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00005 -0.00006 -0.00005 -0.00003 -0.00007 -0.00003 -0.00007 -0.00003 -0.00005 -0.00002 -0.00004 0.00010 0.00004 0.00013 0.00007 -0.00010 -0.00015 -0.00004 -0.00009 -0.00001 0.00012 -0.00008 0.00006 0.00173 0.00019 0.00048 0.00015 0.00080 -0.00080 -0.00016 -0.00037 0.00028 0.00002 -0.00026 -0.00024 -0.00051 -0.00012 -0.00039 -0.00028 -0.00017 -0.00025 -0.00014 -0.00030 -0.00027 -0.00009 -0.00007 -0.00006 -0.00004 -0.00010 -0.00004 -0.00003 -0.00009 0.00017 -0.00003 0.00011 0.00023 -0.00002 0.00000 0.00001 -0.00011 0.00023 0.00027 0.00041 0.00045 0.00031 0.00033 -0.00039 -0.00041 -0.00026 -0.00029 -0.00010 -0.00007 -0.00032 0.00020 -0.00007 0.00200 -0.00006 0.00201 0.00007 0.00008 0.00004 -0.00007 -0.00005 -0.00010 -0.00022 -0.00021 -0.00020 -0.00009 -0.00008 -0.00007 -0.00020 -0.00023 -0.00021 -0.00023 -0.00025 -0.00023 -0.00022 -0.00024 -0.00022 0.00019 0.00018 0.00021 0.00019 0.00018 0.00021 0.00020 0.00019 0.00022 -0.00035 -0.00028 0.00067 -0.00131 -0.00016 -0.00214 -0.00002 0.00030 0.00007 -0.00005 2.56638 2.05566 2.56522 2.69897 3.35534 2.55277 2.51395 2.55922 2.61866 2.36225 2.64135 2.63097 2.66587 2.62975 3.37123 2.06304 2.62138 2.67323 2.05447 2.66705 2.60512 2.05464 4.84510 4.71233 4.49651 1.95731 3.44962 3.57481 2.76117 3.37970 3.64880 2.07286 2.06758 2.07281 4.43645 1.83429 1.87644 3.21128 1.86331 1.85138 3.59884 1.83557 1.86148 3.95881 1.84237 1.83848 4.67995 2.75621 2.75618 2.07580 2.07977 2.88251 2.07952 2.07625 2.88245 2.08120 2.07935 2.07819 2.08127 2.07832 2.07948 1.83461 1.84195 3.37168 1.85818 1.83044 2.13950 2.11241 2.03120 2.04018 2.13313 2.10490 2.10760 2.11925 2.05619 2.08399 2.12479 2.07424 2.10167 2.12672 2.05455 2.06993 2.09742 2.11213 2.08538 2.12067 2.07699 2.10798 2.06439 2.11080 2.04430 2.12497 2.11328 2.12158 2.04434 2.11721 2.52240 1.91343 1.93986 0.61187 0.93844 0.99441 2.16333 2.03203 2.00569 2.10094 2.24273 1.93863 2.10365 2.11043 2.06842 1.95861 2.19469 1.29586 1.91463 1.89538 1.91722 1.91271 1.90288 1.92102 1.97229 1.73005 1.63464 1.79425 1.56999 2.08088 1.76297 2.65192 1.63495 1.42414 1.78020 1.65513 1.37451 1.75333 2.64980 2.00967 1.71441 1.55982 1.93460 2.10604 2.10548 2.05036 1.86390 1.90373 2.01524 1.84803 1.90953 1.91558 1.90375 1.86417 2.01421 1.84824 1.91586 1.90987 1.91595 1.94860 1.94399 1.88138 1.88519 1.88648 1.91656 1.94417 1.94789 1.88475 1.88191 1.88633 1.80120 1.83297 1.94737 1.48152 1.27411 1.55104 2.82500 1.79207 1.36046 1.76945 2.03234 2.98875 2.94756 3.06220 3.02964 3.12990 3.14656 3.34727 3.35645 2.94087 3.08347 -3.07279 0.17533 0.08197 -2.95311 0.58610 0.50814 1.57550 -2.56808 -2.64604 -1.57868 -0.00015 -3.10143 -3.12936 0.05254 3.00168 -0.12136 -0.24461 2.91554 -2.63990 -0.70302 0.61208 2.54897 -0.36630 -3.06090 2.75740 0.06280 0.07499 -3.11598 -3.04857 0.04364 0.01154 -3.08864 3.13326 0.03308 -0.05032 3.05192 3.11056 -0.07038 -0.85023 -2.35369 2.27160 0.76814 0.00223 -3.04799 -3.11479 0.11818 0.01004 -3.12088 3.12805 -0.00287 0.43837 3.13899 -2.67928 0.02134 3.14099 -0.01892 -0.09278 3.03050 -0.54407 -2.15808 2.69113 1.07713 0.02348 -3.12274 -3.13634 0.00063 -0.01075 3.09295 3.13560 -0.04389 -0.00575 3.12473 -3.10971 0.02076 3.05216 0.13644 -0.12882 -3.04453 0.50897 0.63702 -0.80134 -0.71985 2.43152 2.50052 -0.63130 -2.51753 0.63384 -2.08709 1.11262 0.40939 -2.67408 -0.33712 2.86259 -1.81668 0.00275 1.75720 -2.70656 -0.10075 -2.18029 2.90511 0.82556 -2.19319 -0.10313 1.99860 0.98792 3.07797 -1.10348 -1.97078 0.17101 1.39454 -0.46119 1.42209 -2.76984 -0.67728 -0.80825 -0.08082 1.66484 1.64150 -2.89603 -2.00663 -0.32771 1.48465 -0.28861 -3.10383 1.57369 -0.27136 3.07095 0.29149 0.07763 0.55292 0.58432 2.27324 2.30465 2.82919 0.83938 -1.32677 -0.53135 -2.52117 1.59588 -0.83316 -2.82337 1.33261 2.52731 0.53710 -1.59010 3.10275 1.01745 -1.09331 -1.07786 3.12002 1.00926 0.94282 -1.14248 3.02994 -3.10729 1.08882 -1.02137 -0.94787 -3.03495 1.13805 1.07341 -1.01367 -3.12386 -1.11474 0.92734 1.16705 1.13701 -0.79250 -0.82254 -1.07160 0.86788 1.20945 -1.55480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001696 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.133251e-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 R64 R65 R66 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 22 24 24 26 27 27 29 30 30 32 33 33 36 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 53 54 56 16 24 28 20 32 34 21 22 23 57 25 26 27 28 29 30 31 32 35 34 35 54 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 56 56 57 1.3581 1.0878 1.3575 1.4282 1.7756 1.3509 1.3303 1.3543 1.3857 1.2501 1.3977 1.3922 1.4107 1.3916 1.784 1.0917 1.3872 1.4146 1.0872 1.4113 1.3786 1.0873 2.5635 2.4937 2.3797 1.0358 1.8256 1.8919 1.4611 1.7883 1.9308 1.0969 1.0941 1.0969 2.348 0.9707 0.993 1.6994 0.986 0.9797 1.9045 0.9713 0.9851 2.0949 0.9749 0.9729 2.4763 1.4585 1.4585 1.0985 1.1006 1.5253 1.1004 1.0987 1.5253 1.1013 1.1003 1.0997 1.1014 1.0998 1.1004 0.9708 0.9747 1.7842 0.9833 0.9686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 1 53 53 54 3 3 5 3 3 4 1 1 4 4 4 32 18 18 18 21 21 22 20 16 16 25 26 26 28 27 29 29 31 19 30 34 19 32 2 2 6 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 12 12 12 36 56 12 12 22 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 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 22 24 24 24 27 27 27 29 30 30 30 32 32 33 34 35 36 36 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 53 54 54 54 55 56 56 57 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 53 54 56 54 56 56 5 16 16 4 28 28 4 20 20 32 34 34 21 22 23 22 23 23 57 25 26 26 28 29 29 30 31 32 32 35 35 35 33 33 6 54 54 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 52 36 52 52 57 52 55 55 122.5837 121.0325 116.3797 116.8938 122.2192 120.6024 120.7566 121.4225 117.8127 119.4047 121.7382 118.8475 120.4173 121.852 117.7164 118.5989 120.1733 121.0159 119.4831 121.5052 119.0036 120.7778 118.2821 120.9396 117.1316 121.752 121.0802 121.5562 117.1334 121.3075 144.5153 109.6241 111.1176 35.0612 53.7552 56.9756 123.9495 116.426 114.9179 120.3763 128.5043 111.0685 120.5292 120.9177 118.5139 112.2249 125.7566 74.2505 109.7 108.5963 109.8485 109.59 109.0251 110.0697 112.9905 99.1134 93.6682 102.7968 89.9524 119.2272 101.0109 151.9416 93.6752 81.5925 101.9968 94.8335 78.751 100.4609 151.8143 115.1442 98.2281 89.3704 110.8364 120.6669 120.6366 117.477 106.794 109.0763 115.464 105.8845 109.4092 109.7529 109.0777 106.8092 115.4064 105.8968 109.769 109.4276 109.7754 111.6474 111.3853 107.794 108.0124 108.0862 109.8091 111.3954 111.607 107.9873 107.8249 108.0774 103.2014 104.9756 111.5888 84.9161 73.0026 88.8754 161.8707 102.6773 77.9457 101.3907 116.4339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 A115 A116 A117 A118 A119 A120 15 24 17 19 52 15 24 17 19 16 26 28 32 56 16 26 28 32 24 27 27 30 55 24 27 27 30 10 1 14 35 12 10 1 14 35 -1 -1 -1 -1 -1 -2 -2 -2 -2 171.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.8745 175.4468 173.5845 179.3364 180.2798 191.7763 192.3129 168.5013 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 12 12 18 18 2 2 2 18 18 18 2 2 12 12 1 1 36 36 1 1 3 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 5 7 7 6 6 8 8 7 7 13 13 9 9 37 37 9 9 11 11 1 54 56 1 1 53 53 56 56 1 1 53 53 54 54 3 3 5 5 3 3 4 4 1 1 1 4 4 4 4 34 4 32 18 21 23 20 16 16 25 25 26 28 27 27 29 31 19 30 35 34 2 2 6 6 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 54 56 53 53 56 56 53 54 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 22 24 24 24 24 27 27 29 29 30 30 32 32 33 33 36 36 36 36 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 52 52 52 52 55 2 2 2 2 12 12 12 12 12 12 18 18 18 18 3 3 3 3 36 36 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 36 36 9 9 9 9 10 10 10 10 11 11 11 11 37 37 37 37 53 53 53 54 54 54 54 54 54 56 56 56 56 56 56 24 24 24 24 27 27 27 27 20 20 20 20 20 20 32 32 34 34 22 22 22 57 27 27 27 27 29 29 30 30 32 32 35 35 34 35 54 54 54 54 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 53 53 54 54 54 54 56 56 56 3 36 3 36 53 54 56 53 54 56 4 20 4 20 15 17 15 17 6 54 6 54 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 54 2 54 10 13 10 13 11 37 11 37 5 14 5 14 38 39 38 39 52 52 52 36 52 36 52 36 52 52 55 52 55 52 55 25 26 25 26 26 29 26 29 21 22 23 21 22 23 35 35 33 33 57 57 57 55 28 29 28 29 30 30 31 32 35 35 33 33 19 32 12 52 12 52 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 12 12 12 36 12 36 12 12 12 -176.06 10.0375 4.6957 -169.2068 33.6436 29.1232 90.2712 -147.0792 -151.5996 -90.4516 -0.0068 -177.6982 -179.296 3.0125 171.9779 -6.9564 -14.015 167.0508 -151.2493 -40.2822 35.0695 146.0366 -20.9886 -175.3761 157.9831 3.5957 4.302 -178.5389 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.182102 0.152889 -0.347000 0.160716 0.147307 -0.321298 0.184649 0.176667 -0.366889 0.161072 0.141477 0.044211 -0.273968 0.047875 0.043998 0.027930 0.036379 -0.043842 0.037636 0.028962 -0.044033 0.031987 0.029380 0.037212 0.031410 0.038072 0.028232 -0.285863 0.193847 0.172383 -0.372998 0.148647 0.170610 -0.00000 -88.97612 -19.21834 -19.20984 -19.20085 -19.19596 -19.19300 -19.18623 -19.18471 -14.47630 -14.44075 -14.41117 -14.40846 -10.40174 -10.37404 -10.33407 -10.31613 -10.30671 -10.30357 -10.29329 -10.28635 -10.28090 -10.28077 -10.26987 -10.25392 -10.25246 -10.24195 -10.24192 -8.03848 -6.00383 -5.99996 -5.99329 -1.15284 -1.08855 -1.08617 -1.08391 -1.07271 -1.06006 -1.05673 -1.05521 -1.05357 -1.02932 -0.99566 -0.93808 -0.91682 -0.85722 -0.84744 -0.83278 -0.81727 -0.79305 -0.77087 -0.74968 -0.72939 -0.71052 -0.69480 -0.67742 -0.64650 -0.64159 -0.60965 -0.59067 -0.58874 -0.58557 -0.58154 -0.57146 -0.56585 -0.56532 -0.56233 -0.55827 -0.55342 -0.54799 -0.53130 -0.51444 -0.51233 -0.51037 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0.59911 0.60556 0.61429 0.61720 0.62375 0.62902 0.63598 0.64340 0.64751 0.65513 0.65960 0.66253 0.66953 0.67576 0.67747 0.67857 0.68815 0.68834 0.69759 0.69978 0.70516 0.70629 0.71000 0.71468 0.71521 0.71740 0.72126 0.72453 0.73132 0.73534 0.74278 0.74519 0.75158 0.75643 0.75787 0.75986 0.76443 0.77741 0.78338 0.79400 0.79606 0.80210 0.80850 0.81783 0.82574 0.84484 0.85030 0.85599 0.86871 0.87410 0.88743 0.89665 0.89957 0.90399 0.91126 0.92601 0.92846 0.94341 0.94355 0.95101 0.95547 0.96243 0.96709 0.97698 0.98188 0.98605 0.99350 0.99815 1.00204 1.01042 1.01634 1.02719 1.03243 1.04901 1.04986 1.06125 1.06651 1.07006 1.08019 1.08074 1.08679 1.09027 1.09574 1.10106 1.10426 1.10673 1.12296 1.12625 1.13969 1.14871 1.15585 1.16081 1.16787 1.17085 1.17594 1.17953 1.18073 1.19565 1.20364 1.21718 1.21832 1.22299 1.23005 1.23486 1.24087 1.25035 1.25152 1.25971 1.26714 1.27116 1.27289 1.28936 1.29092 1.29868 1.30632 1.31172 1.31500 1.32666 1.33892 1.33947 1.34415 1.35147 1.36093 1.36831 1.37677 1.38185 1.39420 1.39802 1.41004 1.42014 1.42626 1.44158 1.44701 1.46210 1.46705 1.47123 1.48198 1.49178 1.49704 1.49734 1.50578 1.51397 1.52218 1.53063 1.53548 1.54153 1.54431 1.55195 1.55552 1.56226 1.56931 1.57392 1.58577 1.59934 1.60777 1.62031 1.63088 1.63830 1.64180 1.64807 1.66171 1.67113 1.67713 1.68723 1.68815 1.69425 1.69644 1.70049 1.70094 1.70645 1.71193 1.72148 1.72703 1.73490 1.73830 1.74241 1.74565 1.75100 1.75264 1.75875 1.76082 1.76997 1.77495 1.77985 1.78578 1.79100 1.79424 1.79573 1.80406 1.81080 1.81266 1.81821 1.82232 1.82632 1.83175 1.83528 1.84103 1.84190 1.85164 1.85817 1.86500 1.86546 1.87412 1.87907 1.88228 1.89046 1.89546 1.90305 1.91231 1.92536 1.93301 1.94554 1.95449 1.96297 1.97112 1.97621 1.99498 2.00247 2.02220 2.03796 2.05305 2.05866 2.06823 2.07425 2.08448 2.10142 2.10543 2.11403 2.12000 2.12401 2.13537 2.15366 2.16051 2.16785 2.18281 2.18333 2.18722 2.19924 2.20795 2.21640 2.22207 2.23258 2.23332 2.24842 2.25315 2.25901 2.27214 2.28623 2.30235 2.30588 2.31212 2.32808 2.33524 2.33964 2.34719 2.35397 2.37564 2.38617 2.39843 2.41121 2.44077 2.45365 2.46747 2.47430 2.48285 2.49081 2.49458 2.50038 2.51050 2.51579 2.52342 2.53695 2.54734 2.55503 2.55790 2.56973 2.57382 2.57834 2.58958 2.60267 2.61938 2.62433 2.64047 2.64407 2.65062 2.68040 2.69069 2.69972 2.72252 2.72524 2.75534 2.76090 2.78210 2.79757 2.82207 2.85453 2.88507 2.90235 2.92360 2.94972 2.97365 2.97855 2.98420 3.00416 3.00762 3.01348 3.01480 3.01971 3.02698 3.03092 3.04098 3.04681 3.09405 3.10494 3.13243 3.16206 3.19232 3.20300 3.21492 3.21654 3.25854 3.26303 3.35401 3.43087 3.51129 3.51983 3.52311 3.53829 3.54809 3.56285 3.57424 3.59387 3.61879 3.82196 3.83976 3.85912 3.86204 3.87009 3.89572 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 0.226706 -0.246653 0.256442 0.282517 0.099799 -0.200832 0.054835 -0.001801 -0.038019 0.150510 -0.024545 0.041993 0.003957 -0.014542 -0.109595 0.085392 -0.312372 -0.194850 -0.411002 0.055351 0.062115 0.070209 0.050518 -0.295856 0.182601 0.159630 -0.353117 0.160677 0.149120 -0.326707 0.186541 0.181300 -0.371848 0.162857 0.142924 0.045473 -0.275828 0.049297 0.045686 0.027936 0.036456 -0.042370 0.037176 0.028949 -0.042747 0.031886 0.028543 0.036975 0.031373 0.037315 0.028040 -0.286022 0.195948 0.174122 -0.379545 0.155093 0.171986 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0455 -8.7987 -4.3178 12.6803 -171.5023 -169.4526 -181.7631 44.4270 26.7786 11.3544 2.7370 4.7867 -7.5238 44.4270 26.7786 11.3544 330.2858 -149.2468 1.5174 -1.0615 -191.9306 -66.0883 18.4363 47.8027 -44.9532 -32.9055 -14049.2200 -4609.3339 -1076.6156 1149.0920 913.2600 545.2596 128.5253 20.1407 22.6325 -2913.6193 -2630.6807 -1019.8441 -38.9506 79.3820 -20.3827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1733.0167176 9.017E-9 8.718E-6 2.0951126,3.8152529,-5.9103655,33.2223442,19.5954084,8.2493776 C01 [X(C15H30N4O7S1)] 3.1639244 -3.4690894 -1.6862207 -0.000000420 0.000011824 -0.000008182 -0.000007496 0.000009293 0.000006794 -0.000014052 -0.000018515 0.000004330 -0.000002570 0.000026737 0.000004422 0.000004019 -0.000003539 0.000004743 0.000007227 -0.000001798 -0.000000918 0.000002012 0.000014084 -0.000000558 -0.000000621 0.000001956 -0.000002190 -0.000006045 0.000001745 -0.000005351 -0.000005412 -0.000000441 0.000000040 0.000004698 -0.000011404 -0.000002143 0.000000863 -0.000001920 0.000007649 -0.000001657 0.000002789 -0.000000845 -0.000000551 -0.000004942 0.000002428 0.000005305 -0.000002373 -0.000013165 0.000008033 0.000019318 0.000009006 -0.000013924 0.000000211 0.000001891 0.000010781 -0.000026794 -0.000008483 0.000000182 -0.000017410 0.000002446 -0.000002170 0.000010552 -0.000005007 0.000000429 -0.000000782 0.000001940 -0.000001890 -0.000003710 0.000010836 -0.000000508 -0.000001270 0.000001263 -0.000026845 -0.000008620 0.000002538 0.000013142 0.000006131 -0.000011059 0.000019612 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-0.000008569 -0.000003979 -0.000016528 0.000013851 0.000016176 0.000020135 0.000010147 -0.000005600 0.000008221 0.000003733 0.000006018 0.000014260 -0.000015128 0.000006174 -0.000014675 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 28-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RCAM-B3LYP TD-FC CC-pVDZ SP # td=(nstates=30) cam-b3lyp cc-pVDZ 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; nprocshared=4 mem=400MW chk=tC-DEA+6H2O_camb3_pc1_smd.chk # td=(nstates=30) cam-b3lyp cc-pVDZ scrf=(smd,solvent=water) geom=chec 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=-40,116=-2/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=1,108=30/1 9/41=30,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 tC-DEA + 6 H2O Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tC-DEA+6H2O_camb3_pc1_smd.chk" Charge = 0 Multiplicity = 1 CC-pVDZ (5D, 7F) 559 A 532 A 532 1139 559 110 110 2898.2378396088 57 57 57 1.00e+00 60 F 0.2254499 0.0912436 0.0714702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3.7739 328.53 0.0757 0.000 109 111 -0.24195 110 111 0.62372 110 112 0.16870 -1732.87803102 2 Singlet-A 4.3856 282.71 0.0420 0.000 109 111 0.30861 110 112 0.51436 110 113 0.28341 110 114 0.11806 3 Singlet-A 4.5178 274.44 0.1156 0.000 108 111 0.14405 109 111 0.13670 109 112 0.29534 110 111 0.13473 110 112 -0.27250 110 113 0.48104 110 115 0.12166 4 Singlet-A 4.8640 254.90 0.7264 0.000 108 111 -0.10693 109 111 0.51866 110 111 0.25936 110 112 -0.14844 110 113 -0.30625 5 Singlet-A 5.1082 242.72 0.4103 0.000 107 111 0.13092 108 111 0.58113 109 111 0.11634 109 115 0.10688 110 113 -0.13595 110 115 -0.19286 6 Singlet-A 5.3489 231.79 0.1207 0.000 107 111 0.12588 108 111 0.14351 109 113 -0.16782 109 115 -0.13065 110 112 0.14946 110 113 -0.15691 110 114 0.12602 110 115 0.52235 7 Singlet-A 5.6011 221.36 0.1294 0.000 108 111 -0.20013 109 111 -0.10494 109 112 0.40676 109 113 -0.15106 109 115 0.10780 110 114 0.41285 110 115 -0.11979 8 Singlet-A 5.7846 214.33 0.0924 0.000 108 112 0.11181 108 113 0.11563 109 112 0.36618 109 113 0.48902 110 112 0.15005 110 113 -0.10016 110 114 -0.15265 9 Singlet-A 5.8707 211.19 0.0352 0.000 98 111 -0.11026 99 111 -0.13774 105 111 0.22271 106 111 0.57440 10 Singlet-A 6.0301 205.61 0.2777 0.000 107 111 -0.14103 108 112 0.49397 109 112 0.15696 109 113 -0.29622 109 114 0.13815 110 114 -0.22693 11 Singlet-A 6.0697 204.27 0.2185 0.000 108 112 0.36276 109 112 -0.15271 109 113 0.25159 109 115 0.11275 110 112 -0.16779 110 114 0.36443 110 115 0.16520 12 Singlet-A 6.3600 194.95 0.0248 0.000 98 111 0.13938 104 111 0.10764 105 111 0.12383 106 111 -0.12390 106 112 -0.14170 106 114 0.10324 107 111 0.47741 108 111 -0.12876 108 112 0.11366 108 113 0.11453 108 114 -0.14766 13 Singlet-A 6.4446 192.38 0.0010 0.000 103 111 -0.13845 103 112 -0.11285 104 111 0.21881 104 112 0.17102 104 114 -0.14898 105 111 0.18056 105 112 0.14203 105 114 -0.10350 106 111 -0.10579 106 112 -0.18833 106 114 0.14451 107 111 -0.19481 108 113 -0.15081 109 115 -0.11108 110 116 0.13741 110 118 -0.10527 110 119 -0.11289 14 Singlet-A 6.4892 191.06 0.0570 0.000 107 111 -0.13011 108 112 -0.12160 109 112 0.11378 109 114 -0.13177 109 115 0.15079 110 114 -0.10756 110 116 -0.28290 110 118 0.22597 110 119 0.29254 110 120 0.20372 15 Singlet-A 6.5673 188.79 0.2130 0.000 107 111 -0.14702 107 113 -0.16190 108 112 0.10258 108 113 0.56452 109 113 -0.10074 109 114 -0.10297 109 115 -0.13353 110 114 0.14861 16 Singlet-A 6.7131 184.69 0.0277 0.000 108 113 0.11932 109 114 0.48003 109 115 0.28162 110 116 -0.10024 110 117 -0.13189 110 118 0.13669 110 120 -0.15866 17 Singlet-A 6.7637 183.31 0.0050 0.000 101 111 0.10335 103 111 -0.17512 104 111 0.21439 104 112 -0.11422 105 111 0.26935 106 111 -0.19114 106 112 0.43925 106 113 -0.11952 106 114 -0.15519 18 Singlet-A 6.8541 180.89 0.0579 0.000 107 112 0.17620 108 115 0.10543 109 114 0.29650 109 115 -0.19907 109 116 0.14038 109 119 -0.10218 110 115 -0.21580 110 117 0.11676 110 119 0.22076 110 120 0.23924 19 Singlet-A 6.9430 178.57 0.0466 0.000 101 111 -0.10667 105 111 -0.12560 107 115 -0.10150 108 114 0.13931 109 115 0.34365 109 117 0.10842 109 118 -0.11875 110 115 0.10440 110 116 0.21873 110 117 0.23001 110 118 -0.27976 110 120 0.12836 20 Singlet-A 6.9668 177.96 0.0416 0.000 99 112 -0.11801 102 111 -0.11645 102 112 0.12344 103 112 -0.14314 104 111 -0.14607 104 112 0.16426 105 112 0.18860 106 112 0.21576 107 112 0.29814 108 114 -0.19249 109 114 -0.17632 110 116 -0.11061 110 119 -0.10265 21 Singlet-A 7.0006 177.11 0.0312 0.000 98 111 -0.19787 101 111 -0.13314 102 111 0.14324 104 111 0.24969 104 112 -0.16934 105 111 -0.13677 105 112 -0.15683 106 112 -0.10754 107 112 0.28990 108 114 -0.24921 22 Singlet-A 7.0627 175.55 0.0645 0.000 101 111 0.24038 102 111 -0.17645 104 111 -0.17771 105 111 0.33116 105 112 -0.15922 106 112 -0.12328 107 111 -0.15439 108 114 -0.11507 108 115 0.12587 109 115 0.23097 23 Singlet-A 7.1202 174.13 0.0189 0.000 107 112 -0.12468 108 115 -0.19767 109 116 0.17934 110 116 -0.30063 110 117 0.36694 110 119 -0.15167 110 121 0.23569 24 Singlet-A 7.1805 172.67 0.0787 0.000 98 111 0.12012 105 111 -0.10989 107 112 -0.12110 107 114 -0.10017 107 115 -0.12245 108 115 0.46220 108 116 -0.13605 108 117 0.10832 109 114 -0.11296 109 115 0.10172 110 115 -0.11223 110 116 -0.19109 25 Singlet-A 7.2231 171.65 0.0625 0.000 98 111 0.15402 101 111 0.27828 102 111 -0.25093 103 111 0.16950 104 111 0.41752 104 112 -0.14876 105 111 -0.12508 105 112 0.10238 106 111 0.15224 108 115 -0.10209 26 Singlet-A 7.3180 169.42 0.0185 0.000 109 119 -0.13623 109 122 -0.11997 110 117 -0.24091 110 119 -0.32735 110 120 0.36603 110 122 -0.26775 110 125 0.11098 27 Singlet-A 7.3705 168.22 0.0401 0.000 108 114 -0.14840 108 115 0.15331 109 116 -0.12284 109 117 0.10521 110 116 0.17832 110 117 0.11210 110 119 0.20757 110 121 0.34494 110 122 -0.34068 110 123 -0.10742 28 Singlet-A 7.5122 165.04 0.0125 0.000 95 111 -0.12723 98 112 0.17296 99 111 0.21097 100 111 -0.15300 101 112 0.12839 107 112 0.24559 108 114 0.31874 109 114 -0.10149 110 122 -0.10992 29 Singlet-A 7.5598 164.01 0.0230 0.000 95 111 -0.12791 98 111 0.24155 99 111 0.24297 100 111 -0.22333 102 111 0.28830 106 111 0.10768 107 111 -0.13676 107 112 -0.11963 108 114 -0.25825 108 115 -0.12622 30 Singlet-A 7.6526 162.02 0.0145 0.000 98 111 -0.12839 98 112 -0.18666 99 111 0.29268 100 111 -0.16651 101 112 -0.13154 105 112 -0.14273 107 113 0.32060 108 114 0.12550 108 115 0.16686 PT9014.800S 2023-10-28T14:45:17.000 -88.97612 -19.21834 -19.20984 -19.20085 -19.19596 -19.19300 -19.18623 -19.18472 -14.47630 -14.44075 -14.41117 -14.40846 -10.40174 -10.37404 -10.33407 -10.31613 -10.30671 -10.30357 -10.29329 -10.28635 -10.28090 -10.28077 -10.26987 -10.25392 -10.25246 -10.24195 -10.24192 -8.03848 -6.00383 -5.99996 -5.99329 -1.15284 -1.08855 -1.08617 -1.08391 -1.07271 -1.06006 -1.05673 -1.05521 -1.05357 -1.02932 -0.99566 -0.93808 -0.91682 -0.85722 -0.84744 -0.83278 -0.81727 -0.79305 -0.77087 -0.74968 -0.72939 -0.71052 -0.69480 -0.67742 -0.64650 -0.64159 -0.60965 -0.59067 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0.51968 0.52163 0.52858 0.53313 0.53799 0.54685 0.55091 0.55369 0.56482 0.56774 0.57427 0.57638 0.58022 0.58451 0.58887 0.59287 0.59911 0.60556 0.61429 0.61720 0.62375 0.62902 0.63598 0.64340 0.64751 0.65513 0.65960 0.66253 0.66953 0.67576 0.67747 0.67857 0.68815 0.68834 0.69759 0.69978 0.70516 0.70629 0.71000 0.71468 0.71521 0.71740 0.72126 0.72453 0.73132 0.73534 0.74278 0.74519 0.75158 0.75643 0.75787 0.75986 0.76443 0.77741 0.78338 0.79400 0.79606 0.80210 0.80850 0.81783 0.82574 0.84484 0.85030 0.85599 0.86871 0.87410 0.88743 0.89665 0.89957 0.90399 0.91126 0.92601 0.92846 0.94341 0.94355 0.95101 0.95547 0.96243 0.96709 0.97698 0.98188 0.98605 0.99350 0.99815 1.00204 1.01042 1.01634 1.02719 1.03243 1.04901 1.04986 1.06125 1.06651 1.07006 1.08019 1.08074 1.08679 1.09027 1.09574 1.10106 1.10426 1.10673 1.12296 1.12625 1.13969 1.14871 1.15585 1.16081 1.16787 1.17085 1.17594 1.17953 1.18073 1.19565 1.20364 1.21718 1.21832 1.22299 1.23005 1.23486 1.24087 1.25035 1.25152 1.25971 1.26714 1.27116 1.27289 1.28936 1.29092 1.29868 1.30632 1.31172 1.31500 1.32666 1.33892 1.33947 1.34415 1.35147 1.36093 1.36831 1.37677 1.38185 1.39420 1.39802 1.41004 1.42014 1.42626 1.44158 1.44701 1.46210 1.46705 1.47123 1.48198 1.49178 1.49704 1.49734 1.50578 1.51397 1.52218 1.53063 1.53548 1.54153 1.54431 1.55195 1.55552 1.56226 1.56931 1.57392 1.58577 1.59934 1.60777 1.62031 1.63088 1.63830 1.64180 1.64807 1.66171 1.67113 1.67713 1.68723 1.68815 1.69425 1.69644 1.70049 1.70094 1.70645 1.71193 1.72148 1.72703 1.73490 1.73830 1.74241 1.74565 1.75100 1.75264 1.75875 1.76082 1.76997 1.77495 1.77985 1.78578 1.79100 1.79424 1.79573 1.80406 1.81080 1.81266 1.81821 1.82232 1.82632 1.83175 1.83528 1.84103 1.84190 1.85164 1.85817 1.86500 1.86546 1.87412 1.87907 1.88228 1.89046 1.89546 1.90305 1.91231 1.92536 1.93301 1.94554 1.95449 1.96297 1.97112 1.97621 1.99498 2.00247 2.02220 2.03796 2.05305 2.05866 2.06823 2.07425 2.08448 2.10142 2.10543 2.11403 2.12000 2.12401 2.13537 2.15366 2.16051 2.16785 2.18281 2.18333 2.18722 2.19924 2.20795 2.21640 2.22207 2.23258 2.23332 2.24842 2.25315 2.25901 2.27214 2.28623 2.30235 2.30588 2.31212 2.32808 2.33524 2.33964 2.34719 2.35397 2.37564 2.38617 2.39843 2.41121 2.44077 2.45365 2.46747 2.47430 2.48285 2.49081 2.49458 2.50038 2.51050 2.51579 2.52342 2.53695 2.54734 2.55503 2.55790 2.56973 2.57382 2.57834 2.58958 2.60267 2.61938 2.62433 2.64047 2.64407 2.65062 2.68040 2.69069 2.69972 2.72252 2.72524 2.75534 2.76090 2.78210 2.79757 2.82207 2.85453 2.88507 2.90235 2.92360 2.94972 2.97364 2.97855 2.98420 3.00416 3.00762 3.01348 3.01480 3.01971 3.02698 3.03092 3.04098 3.04681 3.09405 3.10494 3.13243 3.16206 3.19232 3.20300 3.21492 3.21654 3.25854 3.26303 3.35401 3.43087 3.51129 3.51983 3.52311 3.53829 3.54809 3.56285 3.57424 3.59387 3.61879 3.82196 3.83976 3.85912 3.86204 3.87009 3.89572 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 0.226705 -0.246652 0.256442 0.282519 0.099799 -0.200831 0.054836 -0.001801 -0.038019 0.150509 -0.024545 0.041993 0.003957 -0.014542 -0.109596 0.085392 -0.312369 -0.194851 -0.411005 0.055351 0.062115 0.070209 0.050518 -0.295856 0.182600 0.159630 -0.353117 0.160676 0.149120 -0.326707 0.186541 0.181301 -0.371848 0.162857 0.142924 0.045473 -0.275829 0.049297 0.045686 0.027936 0.036456 -0.042370 0.037177 0.028949 -0.042747 0.031886 0.028543 0.036975 0.031373 0.037315 0.028040 -0.286023 0.195948 0.174123 -0.379545 0.155093 0.171986 -0.00000 8.0455 -8.7987 -4.3178 12.6803 -171.5025 -169.4526 -181.7631 44.4271 26.7786 11.3545 2.7369 4.7868 -7.5237 44.4271 26.7786 11.3545 330.2861 -149.2468 1.5174 -1.0614 -191.9308 -66.0881 18.4363 47.8027 -44.9531 -32.9055 -14049.2201 -4609.3344 -1076.6155 1149.0930 913.2595 545.2600 128.5255 20.1406 22.6324 -2913.6190 -2630.6804 -1019.8441 -38.9504 79.3819 -20.3828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXP-1-09 ACOOKSY 2023-10-28T00:00:00.000 0 tC-DEA + 6 H2O 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1733.0167176 RMSD=5.817e-09 PG=C01 [X(C15H30N4O7S1)] 0 -2.611401312 -1.5967875695 -0.6628809264 0 -1.3150290749 -1.2405611271 -0.8548465525 0 -1.019358493 0.1566164635 -0.835904291 0 -3.2787192352 0.6897652407 -0.6439009972 0 1.3662679688 -0.1948628699 -0.477133008 0 1.3343170129 -1.5908991903 -0.5384228933 0 2.4536969225 -2.3019774492 -0.1166248259 0 2.4441980813 -3.3928728947 -0.1577923577 0 3.5944131185 -1.6559282109 0.3368473622 0 3.6454267187 -0.2442176333 0.4116189461 0 2.4982672 0.4642706695 -0.0054626377 0 -2.9301341176 -2.6347713171 -0.5971199514 0 4.4451825322 -2.2626651342 0.6368735387 0 2.4579320066 1.5499260191 0.0378579363 0 0.2590543193 0.5925407519 -0.8569004723 0 0.3990325219 1.6148027325 -0.7665042118 0 -1.9854363506 1.0692196172 -0.7761129752 0 -3.5867308491 -0.6585193058 -0.5575156927 0 -4.2056699304 1.5257363432 -0.5762266446 0 -4.9731073029 -1.0422646899 -0.301275383 0 -5.6245231317 -0.610878262 -1.0711963081 0 -5.0440642694 -2.1336919661 -0.3301246472 0 -5.2868122727 -0.6705206299 0.6818572571 0 0.8963326081 3.3515913227 -0.5040262689 0 1.0998403611 3.5936156363 -1.4217518077 0 -0.0380394942 3.6693997472 -0.3947865534 0 -1.7120885854 3.9095349122 -0.5619648243 0 -1.8266336102 2.9544490224 -0.7785230577 0 -2.2668620658 3.9869986012 0.2418063227 0 -3.6409644817 3.3606420331 1.4023329296 0 -3.0453970531 2.7680906146 1.8898758847 0 -3.8641722254 2.8198671957 0.6098160247 0 -6.0507365934 1.6466248305 1.5634131889 0 -5.6716015231 1.485717783 0.6797373977 0 -5.3850302514 2.2517843567 1.9337227616 0 -0.0602809139 -2.4243903537 -1.2753070065 0 4.7470898699 0.4164295787 0.9119890735 0 4.8209900913 1.8726253008 0.8762007109 0 5.9707292967 -0.3119246917 1.227267076 0 5.5960907794 2.1688667382 1.5959887924 0 3.8778978791 2.2901900655 1.2602101455 0 5.1364191307 2.4799673229 -0.486996115 0 5.7155929002 -1.2059738288 1.8159424964 0 6.5596792814 0.3307626431 1.8960372856 0 6.8227697433 -0.7106464098 0.0265912455 0 5.1304764805 3.5789678922 -0.4156724657 0 4.392483775 2.1880595803 -1.2433811784 0 6.1281779819 2.1678008728 -0.8452933011 0 7.7007640883 -1.2827362365 0.3654738025 0 7.1834351896 0.1726415312 -0.5204803778 0 6.2604232763 -1.3422717006 -0.6774947187 0 -1.7279379456 -4.5119893538 0.8533275272 0 -2.2538381954 -4.9804663008 0.1851230429 0 -1.0737614317 -4.0243889057 0.320037238 0 -3.554151315 -2.8292758419 2.0725410377 0 -2.8777185429 -3.4068267973 1.6532797392 0 -4.3797875679 -3.1493587485 1.6799586879