Gaussian 16 GINC-SANTANA SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 37 37 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 347.1621095999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;9;10;11;4;5;6;7;8;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.467,-1.255,.99;-8.005,-.984,-.539;-7.446,.709,.726;.131,.955,-.076;3.612,2.152,-.271;-5.99,-.024,-.878;7.195,-2.29,.238;8.02,-.265,.017;3.593,-.217,-.009;5.544,.831,-.117;7.031,-1.046,.101;1.505,.997,.278;2.157,-.359,.025;2.21,2.069,-.554;4.239,.98,-.156;4.532,-1.194,.111;-.568,-.021,.682;5.733,-.523,.04;-2.01,-.022,.267;-2.428,-.852,-.766;-2.914,.808,.92;-3.769,-.853,-1.152;-4.255,.808,.535;-4.682,-.023,-.502;-6.969,-.383,.09;1.607,1.262,1.34;1.927,-1.076,.82;1.848,-.789,-.935;2.072,1.889,-1.629;1.767,3.051,-.351;4.277,-2.238,.233;-.483,.2,1.754;-.176,-1.03,.518;-1.725,-1.501,-1.282;-2.591,1.462,1.726;-4.096,-1.502,-1.96;-4.954,1.464,1.045; g16 /usr/local/g16/l1.exe "/home/sgervasoni/pretomanid_0/geom/Gau-783112.inp" -scrdir="/home/sgervasoni/pretomanid_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 12 12 13 13 14 14 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 25 25 25 12 17 14 15 24 25 11 11 13 15 16 15 18 18 13 14 26 27 28 29 30 18 31 19 32 33 20 21 22 34 23 35 24 36 24 37 1.35 1.3528 1.3507 1.4195 1.4198 1.4327 1.3341 1.361 1.4228 1.2622 1.263 1.4434 1.3681 1.3604 1.3141 1.3761 1.4007 1.5257 1.5292 1.0993 1.095 1.0963 1.0987 1.0963 1.3776 1.0816 1.5005 1.0978 1.0948 1.3895 1.3902 1.3954 1.087 1.3952 1.0871 1.3946 1.0867 1.3958 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 24 13 13 15 15 7 7 8 4 4 4 13 13 14 9 9 9 12 12 27 5 5 5 12 12 29 5 5 9 9 9 18 4 4 4 19 19 32 10 10 11 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 6 6 22 1 1 1 2 2 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 15 25 15 16 16 18 8 18 18 13 14 26 14 26 26 12 27 28 27 28 28 12 29 30 29 30 30 9 10 10 18 31 31 19 32 33 32 33 33 11 16 16 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 2 3 6 3 6 6 111.3308 115.2161 118.2633 123.9429 127.8774 108.1744 104.5574 120.9924 119.5454 119.4622 110.2423 109.3483 109.747 109.6214 109.5597 108.2913 109.9754 106.8872 107.359 111.8268 111.9215 108.6459 112.5999 109.007 107.877 111.0755 109.9321 106.0924 123.776 124.673 111.5019 104.3243 122.713 132.9625 109.022 110.1709 112.1661 110.1573 107.5801 107.7024 119.9745 111.4325 128.5922 119.6765 119.6441 120.6794 119.6804 120.9958 119.3237 119.6971 120.9486 119.3539 119.9844 119.6865 120.3291 119.9375 119.284 120.777 119.9984 119.9804 120.0212 107.926 109.8538 111.1428 107.9174 108.8263 111.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 17 17 17 12 12 12 15 15 15 14 14 25 25 24 24 24 15 15 15 16 16 16 13 13 16 16 13 13 15 15 18 18 15 15 7 7 8 8 4 4 4 14 14 14 26 26 26 4 4 4 13 13 13 26 26 26 9 9 31 31 4 4 32 32 33 33 17 17 21 21 17 17 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 37 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 17 17 17 14 14 14 15 15 24 24 25 25 25 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 26 19 32 33 12 29 30 9 10 22 23 1 2 3 12 27 28 12 27 28 5 10 5 10 18 31 18 31 5 9 11 16 10 16 10 16 9 27 28 9 27 28 9 27 28 5 29 30 5 29 30 5 29 30 10 11 10 11 20 21 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 6 23 6 23 6 22 6 22 59.9309 -179.4836 -60.8329 -179.9676 59.0372 -60.9265 43.1079 -80.6273 164.5917 -14.3992 168.369 119.9342 -60.0085 -29.9346 -148.653 92.6887 -16.1954 -137.7812 105.7975 162.8569 41.2711 -75.1502 0.6972 178.2505 -178.5155 -0.9622 -178.6871 1.2158 0.4854 -179.6117 178.5091 0.982 179.0446 -0.6701 -179.6246 0.0356 0.3229 179.9832 162.6838 -78.7266 43.4433 42.2624 160.852 -76.9781 -76.4402 42.1494 164.3192 -178.7948 -56.2147 60.8976 -57.8313 64.7489 -178.1389 61.653 -175.7669 -58.6546 0.1078 -179.5761 -179.7806 0.5356 90.032 -89.951 -148.9645 31.0525 -31.8297 148.1874 179.9997 -0.1571 -0.0175 179.8257 179.9972 0.2314 0.0144 -179.7514 0.0304 179.991 -179.8155 0.1451 -0.0241 -179.5782 179.7454 0.1913 -179.983 -0.0403 0.0566 179.9993 179.9799 0.0372 -0.4728 179.5845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 37 1.00e+00 60 F Berny optimization. local minimum Step number 38 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00092 0.00369 0.00524 0.00692 0.00787 0.01061 0.01470 0.01656 0.01717 0.01908 0.02051 0.02152 0.02155 0.02171 0.02182 0.02208 0.02241 0.02312 0.02385 0.02450 0.02676 0.03530 0.04339 0.05042 0.05224 0.05380 0.05900 0.06225 0.06687 0.06897 0.07437 0.09033 0.09697 0.11184 0.11365 0.11587 0.13456 0.13979 0.15031 0.15357 0.15682 0.15929 0.16015 0.16038 0.16714 0.18952 0.19696 0.20383 0.20785 0.21690 0.21816 0.22849 0.23522 0.23889 0.23964 0.24437 0.25030 0.25150 0.25269 0.25573 0.25948 0.27376 0.27833 0.28553 0.29554 0.30606 0.32043 0.33256 0.33742 0.33838 0.34003 0.34056 0.34120 0.34261 0.34379 0.35090 0.35226 0.35306 0.35525 0.35819 0.36357 0.37529 0.40396 0.40975 0.42272 0.42723 0.42906 0.43556 0.44303 0.46527 0.46693 0.47075 0.47332 0.47551 0.49380 0.52134 0.54598 0.56158 0.56870 0.57065 0.60665 0.64036 0.78926 0.80334 -3.02656758e-12 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 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 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 2.54852 2.52300 2.54804 2.66990 2.71066 2.73277 2.52796 2.66601 2.55730 2.34470 2.33296 2.77068 2.60442 2.59077 2.47548 2.59418 2.69528 2.90841 2.89153 2.07737 2.06194 2.06791 2.07054 2.05793 2.59962 2.03566 2.85169 2.07938 2.07350 2.64322 2.64930 2.63826 2.05219 2.63240 2.05025 2.62619 2.04836 2.63147 2.04873 2.00300 2.02306 2.04328 2.17849 2.24522 1.85947 1.79906 2.16497 2.04687 2.07135 1.94047 1.85269 1.93748 1.91470 1.91597 1.90121 1.88900 1.89692 1.91531 1.95495 1.90484 1.90261 1.94240 1.90977 1.84266 1.92681 1.93148 1.90876 2.13800 2.16652 1.97788 1.81879 2.15099 2.31340 1.89791 1.90357 1.93655 1.92706 1.92131 1.87751 2.13127 1.96957 2.18235 2.10448 2.09925 2.07929 2.10908 2.09168 2.08242 2.10713 2.08689 2.08911 2.07075 2.11744 2.09491 2.07278 2.11829 2.09212 2.07931 2.07484 2.12729 1.89219 1.86581 1.96567 1.89296 1.87995 1.96514 1.41494 -2.78690 -0.72336 2.96573 0.86328 -1.20186 0.78731 -1.34687 2.88384 -0.27925 2.90801 1.57997 -1.62401 -1.06388 3.13371 1.04747 -0.31308 -2.44006 1.76402 2.83220 0.70523 -1.37388 0.04030 3.14073 -3.10430 -0.00387 -3.14067 0.00260 0.00408 -3.13583 3.10142 0.00178 -3.14128 0.00101 -3.13572 0.00508 0.00590 -3.13648 2.82409 -1.36818 0.74038 0.78019 2.87111 -1.30352 -1.30843 0.78249 2.89105 3.12959 -1.02929 1.08642 -1.05542 1.06888 -3.09860 1.04220 -3.11669 -1.00098 -0.00329 3.13903 3.13640 -0.00447 2.29061 -0.87072 -1.90469 1.21716 0.16571 -2.99563 3.11183 -0.03295 -0.01024 3.12816 -3.11910 0.03282 0.00303 -3.12823 0.00841 3.13569 -3.13001 -0.00273 0.00575 -3.13467 3.13701 -0.00342 3.07794 0.00069 -0.04954 -3.12679 -3.08511 -0.00770 0.05534 3.13275 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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1.93748 1.91470 1.91597 1.90121 1.88900 1.89692 1.91531 1.95495 1.90484 1.90261 1.94240 1.90977 1.84266 1.92681 1.93148 1.90876 2.13800 2.16652 1.97788 1.81879 2.15099 2.31340 1.89792 1.90357 1.93655 1.92706 1.92131 1.87751 2.13127 1.96957 2.18235 2.10448 2.09926 2.07929 2.10908 2.09168 2.08242 2.10713 2.08689 2.08911 2.07075 2.11744 2.09491 2.07278 2.11829 2.09212 2.07931 2.07483 2.12729 1.89219 1.86581 1.96567 1.89296 1.87995 1.96514 1.41494 -2.78689 -0.72336 2.96573 0.86328 -1.20187 0.78731 -1.34688 2.88384 -0.27925 2.90801 1.57996 -1.62402 -1.06388 3.13371 1.04747 -0.31308 -2.44006 1.76402 2.83220 0.70522 -1.37389 0.04030 3.14073 -3.10430 -0.00387 -3.14067 0.00260 0.00408 -3.13583 3.10142 0.00177 -3.14128 0.00101 -3.13572 0.00508 0.00590 -3.13648 2.82409 -1.36818 0.74038 0.78019 2.87111 -1.30352 -1.30842 0.78249 2.89105 3.12960 -1.02929 1.08642 -1.05542 1.06888 -3.09860 1.04220 -3.11669 -1.00098 -0.00329 3.13903 3.13640 -0.00447 2.29063 -0.87071 -1.90468 1.21717 0.16572 -2.99561 3.11183 -0.03295 -0.01024 3.12816 -3.11910 0.03282 0.00303 -3.12823 0.00841 3.13569 -3.13001 -0.00273 0.00575 -3.13467 3.13701 -0.00342 3.07794 0.00069 -0.04954 -3.12679 -3.08511 -0.00770 0.05534 3.13275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.316638e-12 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 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 12 12 13 13 14 14 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 25 25 25 12 17 14 15 24 25 11 11 13 15 16 15 18 18 13 14 26 27 28 29 30 18 31 19 32 33 20 21 22 34 23 35 24 36 24 37 1.3486 1.3351 1.3484 1.4128 1.4344 1.4461 1.3377 1.4108 1.3533 1.2408 1.2345 1.4662 1.3782 1.371 1.31 1.3728 1.4263 1.5391 1.5301 1.0993 1.0911 1.0943 1.0957 1.089 1.3757 1.0772 1.5091 1.1004 1.0972 1.3987 1.402 1.3961 1.086 1.393 1.0849 1.3897 1.0839 1.3925 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 24 13 13 15 15 7 7 8 4 4 4 13 13 14 9 9 9 12 12 27 5 5 5 12 12 29 5 5 9 9 9 18 4 4 4 19 19 32 10 10 11 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 6 6 22 1 1 1 2 2 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 15 25 15 16 16 18 8 18 18 13 14 26 14 26 26 12 27 28 27 28 28 12 29 30 29 30 30 9 10 10 18 31 31 19 32 33 32 33 33 11 16 16 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 2 3 6 3 6 6 114.7634 115.9128 117.0712 124.8184 128.6414 106.5399 103.0783 124.0434 117.277 118.6796 111.1805 106.1512 111.0094 109.704 109.7769 108.9314 108.2319 108.6858 109.7393 112.0105 109.1395 109.0113 111.2913 109.4218 105.5765 110.3982 110.6659 109.364 122.4981 124.1322 113.3242 104.2092 123.2427 132.5481 108.7425 109.0666 110.9561 110.4126 110.083 107.5737 122.1129 112.8479 125.0392 120.5777 120.2784 119.1344 120.8412 119.8445 119.314 120.7298 119.5702 119.6974 118.6451 121.3206 120.0293 118.7614 121.3689 119.8696 119.1355 118.8793 121.8847 108.4142 106.9031 112.6244 108.4587 107.713 112.5943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 12 12 12 15 15 15 14 14 25 25 24 24 24 15 15 15 16 16 16 13 13 16 16 13 13 15 15 18 18 15 15 7 7 8 8 4 4 4 14 14 14 26 26 26 4 4 4 13 13 13 26 26 26 9 9 31 31 4 4 32 32 33 33 17 17 21 21 17 17 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 12 12 17 17 17 14 14 14 15 15 24 24 25 25 25 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 14 26 19 32 33 12 29 30 9 10 22 23 1 2 3 12 27 28 12 27 28 5 10 5 10 18 31 18 31 5 9 11 16 10 16 10 16 9 27 28 9 27 28 9 27 28 5 29 30 5 29 30 5 29 30 10 11 10 11 20 21 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 6 23 6 23 6 22 6 81.0698 -159.6775 -41.4455 169.924 49.4623 -68.8615 45.1095 -77.1701 165.2318 -16.0001 166.6169 90.5258 -93.0489 -60.9558 179.5484 60.0156 -17.9382 -139.805 101.0708 162.2732 40.4065 -78.7178 2.3092 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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 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 0 347.1621095999998 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-48.8767 -5.9981 -76.1074 -61.2890 -32.4577 8.7477 -14.0798 -8.8249 -17.0618 -30517.5449 -991.2446 -280.3925 -39.5149 -340.2180 -67.8433 -38.0158 -114.3559 -42.7394 -3922.7480 -3542.0839 -219.6533 -52.2616 -34.2093 -8.8939 0 -1380.5251348 2.356E-9 2.725E-6 -70.7200646,36.5891429,34.1309217,-6.8649321,-4.6968699,-0.2792537 C01 [X(C14H12F3N3O5)] -3.7060559 -1.2730196 0.0646712 -0.000000521 0.000005179 0.000004089 0.000000276 0.000002554 0.000000142 0.000000618 0.000006459 -0.000001932 0.000000090 -0.000000643 -0.000001366 0.000001022 -0.000000905 -0.000006449 0.000000051 0.000000626 0.000000248 -0.000000959 -0.000004418 0.000004064 0.000000073 -0.000003696 -0.000001871 -0.000000104 -0.000002312 0.000000248 0.000000798 -0.000002396 -0.000003909 0.000000129 -0.000003659 0.000000584 0.000000615 0.000000389 -0.000001417 -0.000000336 -0.000001932 0.000001334 0.000000974 -0.000001482 -0.000005355 0.000000481 -0.000002077 -0.000003211 -0.000000437 -0.000003065 0.000002267 -0.000000325 0.000001893 0.000001677 -0.000000433 -0.000002973 -0.000000114 -0.000000201 0.000002344 0.000001316 -0.000000910 0.000000631 0.000004336 0.000000659 0.000001665 -0.000002338 -0.000000612 0.000000419 0.000004082 0.000000444 0.000001510 -0.000002728 -0.000000086 0.000001129 0.000000537 -0.000000264 0.000003517 0.000000272 0.000000345 0.000003285 -0.000001557 -0.000000793 -0.000000421 0.000004172 -0.000000543 -0.000004758 0.000001863 0.000000882 -0.000004409 -0.000005695 0.000001409 0.000000160 -0.000007712 -0.000001128 -0.000003627 0.000005430 0.000000056 0.000004912 0.000001125 -0.000000806 0.000001204 0.000004449 -0.000001297 0.000000549 0.000007141 0.000000975 0.000002427 -0.000004813 -0.000001178 0.000000030 0.000006532 0.000001036 0.000001891 -0.000005442 347.1621095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;9;10;11;4;5;6;7;8;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0919,-1.1256,.6022;-8.2338,.3103,-.5697;-6.9141,.9926,1.022;.1543,.4505,-.078;3.3723,2.1217,.3216;-6.0932,.1999,-.9143;7.5811,-1.6695,-.1445;8.1503,.4047,.2456;3.7655,-.1909,-.0876;5.5132,1.1835,.2312;7.3069,-.4748,.0477;1.4897,.5429,.3739;2.358,-.5783,-.2242;2.0061,1.9033,-.0992;4.2091,1.0925,.148;4.8826,-.9819,-.1652;-.6519,-.5078,.6215;5.9279,-.1106,.0363;-2.0918,-.323,.2095;-2.8675,-1.4205,-.1777;-2.6758,.9513,.2332;-4.2101,-1.2609,-.526;-4.0117,1.1288,-.1196;-4.7604,.0147,-.4904;-7.0594,.0939,.0273;1.5378,.5052,1.4715;2.2062,-1.5301,.2873;2.109,-.6989,-1.2829;1.9449,1.9765,-1.1907;1.4293,2.7106,.3497;4.8435,-2.0425,-.3492;-.5393,-.3499,1.7046;-.3251,-1.5316,.4002;-2.4235,-2.4109,-.2123;-2.0772,1.8094,.5204;-4.8169,-2.1051,-.8324;-4.472,2.1103,-.1111; Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 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 0 347.1621095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;9;10;11;4;5;6;7;8;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0919,-1.1256,.6022;-8.2338,.3103,-.5697;-6.9141,.9926,1.022;.1543,.4505,-.078;3.3723,2.1217,.3216;-6.0932,.1999,-.9143;7.5811,-1.6695,-.1445;8.1503,.4047,.2456;3.7655,-.1909,-.0876;5.5132,1.1835,.2312;7.3069,-.4748,.0477;1.4897,.5429,.3739;2.358,-.5783,-.2242;2.0061,1.9033,-.0992;4.2091,1.0925,.148;4.8826,-.9819,-.1652;-.6519,-.5078,.6215;5.9279,-.1106,.0363;-2.0918,-.323,.2095;-2.8675,-1.4205,-.1777;-2.6758,.9513,.2332;-4.2101,-1.2609,-.526;-4.0117,1.1288,-.1196;-4.7604,.0147,-.4904;-7.0594,.0939,.0273;1.5378,.5052,1.4715;2.2062,-1.5301,.2873;2.109,-.6989,-1.2829;1.9449,1.9765,-1.1907;1.4293,2.7106,.3497;4.8435,-2.0425,-.3492;-.5393,-.3499,1.7046;-.3251,-1.5316,.4002;-2.4235,-2.4109,-.2123;-2.0772,1.8094,.5204;-4.8169,-2.1051,-.8324;-4.4721,2.1103,-.1111; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 12 12 13 13 14 14 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 25 25 25 12 17 14 15 24 25 11 11 13 15 16 15 18 18 13 14 26 27 28 29 30 18 31 19 32 33 20 21 22 34 23 35 24 36 24 37 1.3486 1.3351 1.3484 1.4128 1.4344 1.4461 1.3377 1.4108 1.3533 1.2408 1.2345 1.4662 1.3782 1.371 1.31 1.3728 1.4263 1.5391 1.5301 1.0993 1.0911 1.0943 1.0957 1.089 1.3757 1.0772 1.5091 1.1004 1.0972 1.3987 1.402 1.3961 1.086 1.393 1.0849 1.3897 1.0839 1.3925 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 14 24 13 13 15 15 7 7 8 4 4 4 13 13 14 9 9 9 12 12 27 5 5 5 12 12 29 5 5 9 9 9 18 4 4 4 19 19 32 10 10 11 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 6 6 22 1 1 1 2 2 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 17 15 25 15 16 16 18 8 18 18 13 14 26 14 26 26 12 27 28 27 28 28 12 29 30 29 30 30 9 10 10 18 31 31 19 32 33 32 33 33 11 16 16 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 2 3 6 3 6 6 114.7634 115.9128 117.0712 124.8184 128.6414 106.5399 103.0783 124.0434 117.277 118.6796 111.1805 106.1512 111.0094 109.704 109.7769 108.9314 108.2319 108.6858 109.7393 112.0105 109.1395 109.0113 111.2913 109.4218 105.5765 110.3982 110.6659 109.364 122.4981 124.1322 113.3242 104.2092 123.2427 132.5481 108.7425 109.0666 110.9561 110.4126 110.083 107.5737 122.1129 112.8479 125.0392 120.5777 120.2784 119.1344 120.8412 119.8445 119.314 120.7298 119.5702 119.6974 118.6451 121.3206 120.0293 118.7614 121.3689 119.8696 119.1355 118.8793 121.8847 108.4142 106.9031 112.6244 108.4587 107.713 112.5943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 17 17 17 12 12 12 15 15 15 14 14 25 25 24 24 24 15 15 15 16 16 16 13 13 16 16 13 13 15 15 18 18 15 15 7 7 8 8 4 4 4 14 14 14 26 26 26 4 4 4 13 13 13 26 26 26 9 9 31 31 4 4 32 32 33 33 17 17 21 21 17 17 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 37 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 17 17 17 14 14 14 15 15 24 24 25 25 25 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 26 19 32 33 12 29 30 9 10 22 23 1 2 3 12 27 28 12 27 28 5 10 5 10 18 31 18 31 5 9 11 16 10 16 10 16 9 27 28 9 27 28 9 27 28 5 29 30 5 29 30 5 29 30 10 11 10 11 20 21 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 6 23 6 23 6 22 6 22 81.0698 -159.6775 -41.4455 169.924 49.4623 -68.8615 45.1095 -77.1701 165.2318 -16.0001 166.6169 90.5258 -93.0489 -60.9558 179.5484 60.0156 -17.9382 -139.805 101.0708 162.2732 40.4065 -78.7178 2.3092 179.9503 -177.8631 -0.2219 -179.9473 0.149 0.2338 -179.6699 177.6982 0.1017 -179.9822 0.058 -179.6634 0.2913 0.3381 -179.7072 161.8082 -78.391 42.4204 44.7015 164.5023 -74.6863 -74.9673 44.8335 165.6449 179.3125 -58.974 62.247 -60.4713 61.2422 -177.5368 59.7134 -178.5731 -57.3521 -0.1883 179.8534 179.7024 -0.256 131.2425 -49.8887 -109.131 69.7379 9.4943 -171.6369 178.2946 -1.8881 -0.587 179.2303 -178.7113 1.8804 0.1737 -179.2345 0.4816 179.662 -179.3366 -0.1562 0.3297 -179.6036 179.7372 -0.1961 176.353 0.0394 -2.8383 -179.1518 -176.7638 -0.4412 3.1705 179.4932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00035 0.00102 0.00279 0.00396 0.00481 0.00537 0.00604 0.00668 0.00683 0.01138 0.01548 0.01655 0.01742 0.01774 0.01844 0.02036 0.02262 0.02455 0.02708 0.02725 0.02876 0.03304 0.03734 0.04162 0.04610 0.04840 0.05196 0.05750 0.06118 0.06615 0.06850 0.07341 0.07698 0.08406 0.09928 0.10029 0.10502 0.10820 0.10911 0.11128 0.11701 0.11785 0.12595 0.12848 0.13850 0.17392 0.17650 0.18298 0.18319 0.18394 0.18976 0.19400 0.19518 0.20022 0.20603 0.20807 0.21795 0.22183 0.22381 0.23342 0.24511 0.25082 0.25148 0.25678 0.26590 0.26749 0.27573 0.27739 0.28438 0.29703 0.30709 0.31640 0.31871 0.32253 0.32563 0.32897 0.33806 0.34098 0.34992 0.35423 0.35759 0.36063 0.36443 0.36561 0.36658 0.37479 0.38127 0.38517 0.40069 0.40803 0.40948 0.41871 0.42045 0.42463 0.43623 0.46408 0.47363 0.47538 0.47571 0.50737 0.51721 0.56655 0.57829 0.59187 0.74692 Angle between quadratic step and forces= 75.51 degrees. 1 2 0.00001628 0.00000000 0.00000000 0.00000000 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 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 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 2.54852 2.52300 2.54804 2.66990 2.71066 2.73277 2.52796 2.66601 2.55730 2.34470 2.33296 2.77068 2.60442 2.59077 2.47548 2.59418 2.69528 2.90841 2.89153 2.07737 2.06194 2.06791 2.07054 2.05793 2.59962 2.03566 2.85169 2.07938 2.07350 2.64322 2.64930 2.63826 2.05219 2.63240 2.05025 2.62619 2.04836 2.63147 2.04873 2.00300 2.02306 2.04328 2.17849 2.24522 1.85947 1.79906 2.16497 2.04687 2.07135 1.94047 1.85269 1.93748 1.91470 1.91597 1.90121 1.88900 1.89692 1.91531 1.95495 1.90484 1.90261 1.94240 1.90977 1.84266 1.92681 1.93148 1.90876 2.13800 2.16652 1.97788 1.81879 2.15099 2.31340 1.89791 1.90357 1.93655 1.92706 1.92131 1.87751 2.13127 1.96957 2.18235 2.10448 2.09925 2.07929 2.10908 2.09168 2.08242 2.10713 2.08689 2.08911 2.07075 2.11744 2.09491 2.07278 2.11829 2.09212 2.07931 2.07484 2.12729 1.89219 1.86581 1.96567 1.89296 1.87995 1.96514 1.41494 -2.78690 -0.72336 2.96573 0.86328 -1.20186 0.78731 -1.34687 2.88384 -0.27925 2.90801 1.57997 -1.62401 -1.06388 3.13371 1.04747 -0.31308 -2.44006 1.76402 2.83220 0.70523 -1.37388 0.04030 3.14073 -3.10430 -0.00387 -3.14067 0.00260 0.00408 -3.13583 3.10142 0.00178 -3.14128 0.00101 -3.13572 0.00508 0.00590 -3.13648 2.82409 -1.36818 0.74038 0.78019 2.87111 -1.30352 -1.30843 0.78249 2.89105 3.12959 -1.02929 1.08642 -1.05542 1.06888 -3.09860 1.04220 -3.11669 -1.00098 -0.00329 3.13903 3.13640 -0.00447 2.29061 -0.87072 -1.90469 1.21716 0.16571 -2.99563 3.11183 -0.03295 -0.01024 3.12816 -3.11910 0.03282 0.00303 -3.12823 0.00841 3.13569 -3.13001 -0.00273 0.00575 -3.13467 3.13701 -0.00342 3.07794 0.00069 -0.04954 -3.12679 -3.08511 -0.00770 0.05534 3.13275 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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1.348366 7.223238 10.630982 1.353266 14.747251 15.214390 10.829172 12.621353 14.377476 8.567869 9.444673 9.245116 11.313233 11.991812 6.463054 12.988861 4.988372 4.461711 4.471352 3.203141 3.221923 2.357835 0.000000 8.825406 9.984451 8.477859 2.078042 2.701994 8.001109 6.622822 6.725914 2.806732 4.219307 6.022419 1.099296 2.173040 2.154346 3.038502 4.009686 2.557992 4.659599 3.930964 5.082887 4.414434 6.336182 5.806670 6.614923 8.727327 0.000000 9.312268 10.635572 9.491204 2.875173 3.833614 8.562514 5.393999 6.251209 2.089341 4.278198 5.214196 2.195004 1.091134 3.460903 3.302899 2.769159 3.053736 3.991108 4.464950 5.096196 5.476710 6.473205 6.774729 7.178084 9.410394 2.447736 0.000000 9.401717 10.416337 9.465129 2.567784 3.482296 8.259468 5.672940 6.328680 2.104977 4.174300 5.370186 2.161153 1.094291 2.860676 3.109202 3.003689 3.359354 4.082982 4.473772 5.148559 5.283521 6.388944 6.492731 6.951654 9.295321 3.059891 1.779314 0.000000 9.721239 10.332906 9.184018 2.602475 2.084594 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2.258269 3.307471 4.007527 4.468336 3.882983 6.004789 0.000000 6.782040 8.178092 7.083272 2.094596 5.198400 6.164172 7.926107 8.695136 4.332209 6.440964 7.712827 2.756377 2.915065 4.181201 5.244836 5.267015 1.097247 6.422722 2.149029 2.609691 3.423251 4.003022 4.575861 4.780825 6.937702 2.960835 2.533802 3.074212 4.471080 4.590941 5.247534 1.773085 0.000000 4.910230 6.425967 5.768269 3.853704 7.377053 4.558094 10.032212 10.951814 6.576255 8.723968 9.924493 4.937792 5.120667 6.184403 7.509650 7.444626 2.730543 8.665944 2.155833 1.085970 3.401031 2.147795 3.880780 3.379727 5.274777 5.199114 4.739127 4.961872 6.268164 6.433509 7.277547 3.387137 2.356188 0.000000 5.811052 6.429576 4.930943 2.680346 5.462056 4.558184 10.287231 10.327161 6.205437 7.621690 9.669613 3.787935 5.091816 4.131092 6.337970 7.529901 2.722323 8.246352 2.154949 3.397716 1.084944 3.882084 2.148269 3.382608 5.292238 3.959042 5.436359 5.202620 4.374157 3.624456 7.968009 2.903436 3.774453 4.297442 0.000000 2.862425 4.192657 4.175235 5.640363 9.287700 2.636023 12.424721 13.251813 8.824774 10.893038 12.264537 6.945581 7.360768 7.947266 9.625747 9.787078 4.691825 10.962850 3.418799 2.167339 3.880951 1.083946 3.407999 2.148015 3.256288 7.246014 7.135046 7.081542 7.906375 7.975211 9.672668 5.274064 4.693082 2.491344 4.965850 0.000000 4.224115 4.195357 2.914899 4.915178 7.856282 2.631106 12.631927 12.742043 8.552919 10.034044 12.060276 6.183419 7.341040 6.481456 8.744417 9.852553 4.688768 10.635453 3.418921 3.878827 2.165205 3.406650 1.084144 2.148999 3.283110 6.418684 7.616421 7.250796 6.508541 5.949655 10.202014 4.981523 5.542718 4.964695 2.494915 4.290525 0.000000 1.1193472 0.0504631 0.0489510 1 -1380.52513480 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 2.88D+02 9.53D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 7.90D+01 4.01D+00. 111 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 7.40D-01 1.21D-01. 111 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 3.30D-03 9.17D-03. 111 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 8.48D-06 2.89D-04. 95 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 1.15D-08 1.03D-05. 30 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 1.28D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 3.16D-14 1.00D-09 XBig12= 1.25D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 683 with 114 vectors. Isotropic polarizability for W= 0.000000 233.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8608.100S Wed Dec 3 10:54:45 2025 -19.18102 -19.17836 -19.17440 -14.57423 -14.42602 -14.34214 -10.49068 -10.32558 -10.26726 -10.26574 -10.26557 -10.26267 -10.25287 -10.25070 -10.24984 -10.21067 -10.20637 -10.20626 -10.20548 -10.20396 -1.32868 -1.23629 -1.23005 -1.22223 -1.11892 -1.10448 -1.05695 -1.04703 -1.03760 -0.92959 -0.87378 -0.81903 -0.80900 -0.78182 -0.76312 -0.75343 -0.72120 -0.69564 -0.68194 -0.65104 -0.63234 -0.62772 -0.60603 -0.60460 -0.60008 -0.58057 -0.57569 -0.56632 -0.53720 -0.53218 -0.52953 -0.51170 -0.50673 -0.49994 -0.49646 -0.48489 -0.48150 -0.47674 -0.47126 -0.46870 -0.46529 -0.46076 -0.44815 -0.44746 -0.44264 -0.43939 -0.43124 -0.42374 -0.41484 -0.41273 -0.39941 -0.38152 -0.37300 -0.36769 -0.36099 -0.34934 -0.33684 -0.33395 -0.31462 -0.31348 -0.31152 -0.30093 -0.29235 -0.28290 -0.26707 -0.25706 -0.23866 -0.08479 -0.02186 -0.01711 0.02006 0.06331 0.06718 0.08140 0.08902 0.10547 0.11727 0.12355 0.13251 0.14028 0.14256 0.14916 0.15309 0.16035 0.16600 0.17032 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2.68036 2.68686 2.69787 2.70610 2.70871 2.72943 2.73883 2.73944 2.75653 2.77211 2.77788 2.78931 2.80717 2.82226 2.82980 2.85420 2.86315 2.87743 2.88252 2.89636 2.90979 2.92535 2.94535 2.98877 2.99522 3.00495 3.04196 3.05402 3.06301 3.07708 3.09426 3.13126 3.13952 3.19218 3.19795 3.23012 3.24101 3.24957 3.27902 3.31455 3.33120 3.34418 3.38535 3.42317 3.46218 3.49285 3.50711 3.58996 3.69669 3.82024 3.86063 3.96223 4.00475 4.02350 4.10890 4.12315 4.14218 4.17706 4.20327 4.25078 4.35867 4.37672 4.38603 4.40085 4.45224 4.46396 4.49432 4.55313 4.60672 4.64707 4.79241 4.79607 4.89221 5.66867 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 F F F O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.267909 -0.253444 -0.268264 -0.520356 -0.516082 -0.534649 -0.448382 -0.437972 -0.495708 -0.574850 0.344546 0.135432 -0.040205 0.019090 0.779765 0.139911 0.011127 0.377463 0.086382 -0.144530 -0.124293 -0.088599 -0.091482 0.262642 0.966985 0.134798 0.167716 0.167742 0.149909 0.156254 0.178562 0.128298 0.118699 0.117744 0.116920 0.123513 0.123229 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 F F F O O O O O N N N C C C C C C C C C C C C C C -0.267909 -0.253444 -0.268264 -0.520356 -0.516082 -0.534649 -0.448382 -0.437972 -0.495708 -0.574850 0.344546 0.270230 0.295253 0.325253 0.779765 0.318473 0.258125 0.377463 0.086382 -0.026786 -0.007373 0.034914 0.031747 0.262642 0.966985 0.00000 338.443 -9.256 236.262 22.582 16.549 124.344 366.938 0.987 314.497 32.280 25.355 156.327 -0.1809 -0.0012 -0.0004 0.0002 2.3589 7.3269 12.0763 16.2299 20.0921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5364 14.1301 20.0510 24.1842 43.0100 55.8600 71.8299 77.6394 80.9561 121.0612 158.0248 162.7889 197.5239 200.7547 240.2310 263.2188 310.5935 326.8962 349.1477 356.1314 362.5210 390.9231 424.9525 431.9955 470.9570 481.3946 487.3406 526.6770 533.3811 553.9887 608.0623 609.9455 626.4416 636.6393 656.7761 664.5099 706.5357 721.9999 741.0536 754.6381 783.3201 793.2876 805.6711 841.0665 852.6301 854.6309 863.6704 907.9337 924.0479 929.9162 961.8463 974.2783 1001.4653 1013.7235 1030.3556 1036.0841 1060.4825 1128.3881 1132.0155 1138.7232 1144.7815 1159.3417 1177.3163 1187.9350 1215.5121 1226.7114 1232.5688 1235.0961 1240.9542 1261.1149 1268.8755 1286.8921 1297.0406 1328.4618 1331.8688 1343.6289 1355.8591 1366.0113 1397.2548 1412.0061 1441.4195 1449.9039 1462.8982 1472.8177 1515.4234 1519.2463 1522.9006 1549.3617 1562.1500 1595.8869 1624.1375 1643.7776 1661.4219 3001.8299 3027.7185 3053.7158 3067.6301 3079.6834 3145.1322 3167.6454 3195.3424 3208.2170 3225.4258 3226.5634 3317.1423 8.4483 10.1160 4.6534 8.4008 6.3956 9.8907 5.4002 6.0842 9.0110 6.5337 9.1351 3.7862 6.5584 6.1139 4.6507 3.7472 6.7968 10.5700 4.4644 6.3560 6.5102 6.0490 3.0941 5.7462 9.0167 3.9433 3.6495 8.2278 4.6303 5.6318 13.5903 4.2013 6.6406 5.6126 7.6809 7.1845 7.3847 5.5375 4.6743 4.6340 3.9781 4.9177 1.8608 1.2490 6.9403 5.2954 2.0369 1.7725 1.8332 9.4707 1.3079 1.3389 5.3743 3.2869 2.8233 2.5355 7.9917 1.6000 1.9324 2.0428 5.3445 1.7027 12.0500 1.1957 4.6597 1.6487 3.8740 2.4421 4.3149 1.2148 7.1221 1.3979 1.7327 1.3563 3.9957 2.0071 2.3809 2.8727 1.4848 1.5288 2.3728 4.4757 1.9267 2.5926 1.3427 1.1048 1.2028 2.5815 4.4033 9.9270 8.4704 6.9937 6.0415 1.0614 1.0844 1.1014 1.0669 1.0618 1.1058 1.1016 1.0902 1.0890 1.0949 1.0947 1.1006 0.0005 0.0012 0.0011 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