Gaussian 16 GINC-DEPAZ21 APULGAR Optimization ethofumesate CONF43 octanol EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 534 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C13H18O5S)] C1[X(C13H18O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 268.2010999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6068,-.0453,.802;-2.505,1.0089,-.9746;-3.3903,-.1813,.788;2.8849,.1984,-.6333;2.7476,-.8508,1.6439;4.9196,-.5237,.4369;-1.9042,-1.2843,-.7469;-3.0421,-.2526,-.5392;-.7111,-.3684,-.7219;-2.043,-1.911,-2.1378;-1.851,-2.3725,.316;-1.1576,.9344,-.8859;.6347,-.6399,-.6188;-.2898,2.0056,-.9608;1.5151,.4355,-.6818;1.0724,1.7367,-.8561;-4.5607,.5707,1.08;-4.9578,.2998,2.5105;3.72,1.5904,1.4644;-3.9176,-.4477,-1.1702;-2.9376,-2.5346,-2.1935;-2.1114,-1.1552,-2.9222;-1.1812,-2.5416,-2.3598;-1.6586,-1.9761,1.3117;-2.7793,-2.9447,.3473;-1.0476,-3.0724,.0807;.9999,-1.6536,-.5112;-.6443,3.0191,-1.0952;1.7876,2.5475,-.9157;-4.3791,1.6406,.9339;-5.3704,.2813,.3986;-4.1733,.5967,3.2076;-5.853,.8716,2.7564;-5.1809,-.7558,2.6708;4.2603,1.5241,2.4088;4.2691,2.2256,.7725;2.7244,1.991,1.6464; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393140/Gau-13713.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393140/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofumesat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Optimization ethofumesate CONF43 octanol 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.625 1.4477 1.4442 1.7684 1.4385 1.3523 1.374 1.4214 1.391 1.5499 1.5044 1.5319 1.5221 1.0967 1.3869 1.3768 1.0919 1.0915 1.0907 1.0888 1.091 1.0912 1.3807 1.3913 1.0829 1.3925 1.082 1.3854 1.0828 1.5091 1.095 1.0971 1.0908 1.0904 1.0907 1.09 1.088 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.4763 103.3105 102.7403 120.147 109.5628 110.0552 107.6895 115.756 119.5945 100.063 109.1186 114.0806 109.635 113.3226 110.1649 109.9712 105.6085 106.2555 110.4898 111.2654 112.9851 108.3375 131.0288 120.5841 110.7431 112.0208 110.4741 107.907 107.8627 107.6748 112.6144 111.419 109.5008 108.3638 107.4966 107.2293 112.3478 125.4481 122.2001 117.5659 121.4502 120.9743 117.45 121.8409 120.7091 119.3313 118.6278 121.9679 120.2273 119.8295 119.9427 108.4478 110.6695 109.9147 110.2152 110.3095 107.2876 111.5701 109.6185 111.5253 107.674 108.456 107.8496 107.4574 109.5164 110.1496 109.6543 109.3245 110.6779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 39.3418 168.4714 -77.0232 -176.1927 -57.1447 64.8012 67.5042 -173.4479 -51.502 -66.6921 52.3558 174.3018 95.6537 -23.57 -143.8207 14.0376 -166.6856 73.3357 -170.4704 -44.1176 167.941 -71.05 47.2761 -81.1458 101.8992 23.1408 -95.7388 138.8754 -91.8653 149.255 23.8693 144.4552 25.5756 -99.8102 -15.4693 167.1444 99.144 -78.2423 -137.3248 45.2889 -68.04 52.4797 172.5194 -176.7042 -56.1845 63.8552 57.9284 178.4481 -61.5122 -62.2741 59.7323 178.1862 51.3728 173.3792 -68.1669 174.6129 -63.3807 55.0732 1.9844 -177.3193 179.6942 0.3906 177.2919 -1.591 0.1741 -178.7088 -179.6371 0.393 -0.4277 179.6024 -177.5467 -0.6974 1.3418 178.1911 -0.0919 179.6387 179.8784 -0.391 177.5364 -2.194 0.6657 -179.0647 60.5843 179.7605 -60.8729 -60.7049 58.4712 177.8379 -178.9958 -59.8197 59.547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 553 A 534 A 842 553 1694.9270739811 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.37D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.57D-07 NBFU= 532 Berny optimization. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00346 0.00470 0.00476 0.00659 0.00678 0.01148 0.01559 0.01877 0.01920 0.02190 0.02233 0.02262 0.02279 0.02288 0.02317 0.02429 0.02712 0.04333 0.04880 0.05426 0.05458 0.05528 0.05561 0.05649 0.05711 0.05733 0.05786 0.05862 0.06249 0.06306 0.06532 0.08255 0.09461 0.09790 0.10337 0.11284 0.11409 0.13647 0.14718 0.15643 0.15981 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16019 0.16034 0.16058 0.16202 0.16388 0.17255 0.18116 0.19627 0.20444 0.21904 0.22285 0.22464 0.22947 0.23836 0.24265 0.25233 0.25668 0.27384 0.28199 0.29437 0.30319 0.30999 0.31479 0.32724 0.33879 0.33999 0.34173 0.34607 0.34654 0.34688 0.34702 0.34728 0.34736 0.34760 0.34833 0.34901 0.35051 0.35163 0.35383 0.35685 0.35704 0.35757 0.37384 0.39361 0.41569 0.43414 0.43825 0.46236 0.47711 0.48056 0.48811 0.49933 0.51091 0.58297 0.89006 0.98021 -2.80452136e-09 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 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 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 3.13082 2.76128 2.75498 3.37673 2.76957 2.58998 2.62515 2.72673 2.66919 2.94292 2.86458 2.91481 2.89210 2.06626 2.63408 2.61541 2.06782 2.06680 2.06514 2.06052 2.06610 2.06624 2.62034 2.63761 2.04567 2.64188 2.04658 2.62696 2.04699 2.86004 2.06877 2.07433 2.06638 2.06692 2.06644 2.06165 2.05829 2.05882 1.90554 1.80443 1.79975 2.08763 1.91329 1.92841 1.86791 2.00110 2.07775 1.74814 1.89914 1.98263 1.91265 1.98497 1.92776 1.91369 1.84201 1.84213 1.93613 1.93947 1.98448 1.89613 2.29000 2.09596 1.92620 1.94235 1.92120 1.89240 1.89255 1.88790 1.94875 1.93159 1.91097 1.89364 1.89209 1.88526 1.96202 2.17898 2.14207 2.04901 2.13389 2.10029 2.04809 2.11712 2.11797 2.08335 2.05797 2.14072 2.09041 2.10905 2.08372 1.88349 1.90845 1.89950 1.93966 1.94181 1.89045 1.93245 1.91703 1.93433 1.89093 1.89561 1.89244 1.85725 1.88623 1.89147 1.94005 1.93123 1.95378 0.79797 3.03822 -1.23530 -3.12233 -1.03725 1.08342 1.13310 -3.06501 -0.94434 -1.20370 0.88137 3.00204 1.66835 -0.41799 -2.52448 0.24640 -2.91084 1.22220 -3.03335 -0.80755 3.07224 -1.09901 0.96293 -1.39136 1.80031 0.41348 -1.65796 2.42423 -1.59171 2.62004 0.41904 2.53634 0.46490 -1.73610 -0.27958 2.91365 1.71533 -1.37463 -2.40077 0.79245 -1.18933 0.91255 3.00547 -3.08485 -0.98296 1.10995 0.99822 3.10011 -1.09016 -1.05453 1.05687 3.13316 0.93032 3.04173 -1.16518 3.08922 -1.08256 0.99372 0.03732 -3.08900 3.13403 0.00771 3.09079 -0.05231 0.00575 -3.13735 -3.13628 0.01047 -0.01189 3.13486 -3.10407 -0.01504 0.03900 3.12803 0.00267 -3.13752 3.13910 -0.00109 3.10066 -0.04231 0.01091 -3.13206 1.05734 -3.13819 -1.04746 -1.03502 1.05264 -3.13982 3.14001 -1.05552 1.03521 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 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 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 -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 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 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 -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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0.00003 0.00004 0.00000 0.00003 0.00004 0.00000 0.00003 0.00004 -0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00011 0.00009 0.00011 0.00013 0.00011 0.00012 0.00011 0.00009 0.00010 -0.00001 -0.00002 -0.00000 0.00003 0.00003 -0.00005 -0.00005 -0.00003 0.00023 0.00023 0.00023 0.00008 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 3.13088 2.76126 2.75496 3.37673 2.76959 2.58996 2.62511 2.72675 2.66918 2.94293 2.86459 2.91480 2.89210 2.06626 2.63409 2.61542 2.06782 2.06680 2.06514 2.06052 2.06610 2.06625 2.62035 2.63761 2.04567 2.64188 2.04659 2.62698 2.04699 2.86003 2.06877 2.07433 2.06638 2.06693 2.06644 2.06166 2.05829 2.05882 1.90553 1.80443 1.79974 2.08764 1.91330 1.92841 1.86791 2.00111 2.07772 1.74815 1.89915 1.98264 1.91266 1.98497 1.92775 1.91369 1.84200 1.84212 1.93614 1.93949 1.98447 1.89612 2.29000 2.09597 1.92620 1.94235 1.92121 1.89240 1.89254 1.88790 1.94875 1.93160 1.91098 1.89364 1.89208 1.88526 1.96203 2.17899 2.14205 2.04901 2.13387 2.10030 2.04809 2.11712 2.11797 2.08337 2.05796 2.14071 2.09042 2.10905 2.08372 1.88349 1.90844 1.89949 1.93967 1.94181 1.89046 1.93246 1.91703 1.93434 1.89092 1.89561 1.89243 1.85724 1.88624 1.89148 1.94004 1.93124 1.95378 0.79798 3.03823 -1.23529 -3.12222 -1.03716 1.08353 1.13323 -3.06490 -0.94421 -1.20360 0.88146 3.00214 1.66833 -0.41801 -2.52448 0.24643 -2.91081 1.22216 -3.03340 -0.80758 3.07246 -1.09878 0.96316 -1.39128 1.80037 0.41349 -1.65794 2.42421 -1.59170 2.62004 0.41901 2.53635 0.46491 -1.73612 -0.27958 2.91363 1.71535 -1.37463 -2.40077 0.79244 -1.18933 0.91255 3.00547 -3.08486 -0.98297 1.10994 0.99822 3.10011 -1.09016 -1.05454 1.05687 3.13315 0.93031 3.04172 -1.16518 3.08920 -1.08257 0.99371 0.03731 -3.08902 3.13402 0.00770 3.09082 -0.05228 0.00576 -3.13734 -3.13629 0.01047 -0.01190 3.13486 -3.10408 -0.01504 0.03899 3.12803 0.00269 -3.13751 3.13912 -0.00109 3.10066 -0.04230 0.01089 -3.13207 1.05734 -3.13819 -1.04747 -1.03501 1.05264 -3.13982 3.14000 -1.05553 1.03519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000658 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.483108e-09 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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6568 1.4612 1.4579 1.7869 1.4656 1.3706 1.3892 1.4429 1.4125 1.5573 1.5159 1.5424 1.5304 1.0934 1.3939 1.384 1.0942 1.0937 1.0928 1.0904 1.0933 1.0934 1.3866 1.3958 1.0825 1.398 1.083 1.3901 1.0832 1.5135 1.0947 1.0977 1.0935 1.0938 1.0935 1.091 1.0892 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.1796 103.3861 103.118 119.6124 109.6235 110.49 107.0233 114.6547 119.0464 100.1613 108.8129 113.5966 109.5869 113.7305 110.4525 109.6465 105.5395 105.5464 110.9318 111.1234 113.7023 108.6401 131.2074 120.0896 110.3629 111.2883 110.0769 108.4266 108.435 108.1688 111.6552 110.6722 109.4907 108.4977 108.4086 108.0175 112.4157 124.8466 122.7314 117.3994 122.2626 120.338 117.3466 121.3021 121.3506 119.3671 117.9128 122.6544 119.7716 120.8398 119.3886 107.9158 109.3462 108.8336 111.1343 111.2573 108.3147 110.7212 109.8376 110.8292 108.3421 108.6104 108.4289 106.4123 108.0731 108.3733 111.1569 110.6516 111.9432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 45.7202 174.0771 -70.7775 -178.8961 -59.4303 62.0754 64.922 -175.6122 -54.1066 -68.9671 50.4986 172.0043 95.5893 -23.9488 -144.6419 14.1179 -166.7789 70.027 -173.798 -46.269 176.0261 -62.9687 55.1718 -79.7193 103.1504 23.6908 -94.994 138.8979 -91.1981 150.1171 24.0091 145.3216 26.6368 -99.4712 -16.0186 166.9396 98.2814 -78.7604 -137.554 45.4042 -68.1436 52.2855 172.2007 -176.7489 -56.3197 63.5954 57.1939 177.623 -62.4618 -60.4202 60.5544 179.5167 53.3034 174.2781 -66.7596 176.9992 -62.0262 56.9361 2.1385 -176.9866 179.5667 0.4416 177.0894 -2.997 0.3293 -179.7571 -179.6958 0.5998 -0.6813 179.6143 -177.8499 -0.8619 2.2347 179.2227 0.1532 -179.7666 179.8574 -0.0624 177.6546 -2.4244 0.6251 -179.4539 60.5812 -179.8048 -60.0148 -59.3022 60.3118 -179.8982 179.9093 -60.4767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0394219872 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 0 268.2010999999998 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7287,-.2813,-.5899;-2.42,-.053,1.5009;-3.2945,-.5961,-.5936;2.9742,.5652,.618;2.9071,-.2305,-1.7972;5.0727,.2832,-.6089;-1.9178,1.3914,-.3586;-3.0037,.4615,.2589;-.6733,.8142,.2863;-2.1453,2.829,.1519;-1.8872,1.3657,-1.8885;-1.0582,.0181,1.3638;.6692,1.0028,.0076;-.1441,-.6051,2.1998;1.5932,.3646,.8365;1.2129,-.4213,1.9182;-4.3908,-1.4307,-.1651;-4.6383,-2.4639,-1.2429;3.7607,-1.9515,.0443;-3.9141,.9876,.5589;-3.0725,3.2376,-.2614;-2.2114,2.8571,1.2433;-1.317,3.472,-.156;-1.6749,.3666,-2.27;-2.8444,1.6978,-2.2993;-1.1103,2.0454,-2.2493;1.0074,1.6166,-.8175;-.469,-1.2139,3.0345;1.9752,-.8852,2.5323;-4.1337,-1.9068,.7865;-5.2755,-.8003,-.0074;-3.7515,-3.0856,-1.3939;-5.4684,-3.1135,-.9508;-4.8929,-1.983,-2.1915;4.269,-2.5571,-.7075;4.3125,-1.9459,.9834;2.7331,-2.2879,.178; 0.6509257 0.1715710 0.1680989 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.47D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.88D-07 NBFU= 532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 -1.96351960e+00 -1.26844838e+00 1.24276920e+00 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 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001811598 0.009338530 0.003807977 -0.010002600 0.013180972 -0.005369463 0.002776681 -0.004734325 0.009046820 0.006503095 -0.000972559 -0.010701189 -0.008249837 -0.009212811 0.008663720 0.014602632 -0.006228757 -0.002792988 0.000419340 -0.002891188 0.000223960 -0.005281758 -0.009938863 -0.006667782 0.000855412 -0.001830160 0.000619866 -0.000861173 -0.002713440 -0.005228154 0.000485328 -0.004642325 0.003450713 0.009021653 0.001629268 0.000873121 0.001740812 -0.005068822 -0.000764389 -0.000862918 0.005141015 -0.000964730 -0.010431656 0.001539827 -0.001384416 0.003478877 0.004800915 -0.000428107 -0.009079468 0.006226189 0.002074470 -0.001543471 0.000122527 0.003227428 0.001398657 0.009485926 0.005405459 0.000650497 0.000988986 0.001140646 -0.001727507 -0.000887595 0.000553969 -0.000096366 0.002026553 -0.000435492 0.001661115 -0.000646690 0.000237552 -0.000684272 0.001914065 0.000737990 -0.002026555 0.000067012 -0.000323196 0.001558142 -0.000821738 -0.000916686 0.001259985 0.000570365 0.000822526 -0.001143696 0.000416952 -0.000106634 0.001441414 -0.000574419 0.000380080 0.002295480 0.000508462 -0.001161572 0.000331533 -0.001470078 -0.001499108 0.002329577 0.000407801 0.000300552 -0.002166887 0.001500071 0.000358906 0.000350109 -0.002237622 -0.000629691 0.000583179 -0.001920731 0.000911842 0.000682737 -0.001189716 -0.002401451 -0.002079690 -0.001883596 -0.001062547 0.014602632 0.004301272 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1280.80005766699 -1280.80005827031 -0.000000603326 -1280.80005826515 0.000000005166 -1280.80005827804 -0.000000012889 -1280.80005827830 -0.000000000261 -1280.80005827854 -0.000000000245 -1280.80005827849 0.000000000056 -1280.80005827836 0.000000000122 -1280.80005828 8 1.276678274058e+03 -6.376203502075e+03 2.134552963362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76508.300S 2022-11-14T21:56:57.000 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 S O O O O O 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 H H H H H H 0.582367 -0.105474 -0.071381 -0.172905 -0.301105 -0.227732 0.872023 -0.569702 0.872600 -0.592939 -0.638525 -0.814429 -0.001899 -0.427796 -0.706877 0.364330 -0.016157 -0.538139 -0.717331 0.193912 0.161045 0.157451 0.161818 0.175719 0.167222 0.159472 0.161930 0.162495 0.167081 0.163714 0.152466 0.153992 0.158427 0.148629 0.253910 0.253459 0.258330 -0.00000 -89.09606 -19.19230 -19.15939 -19.14582 -19.14507 -19.14053 -10.27889 -10.24440 -10.23720 -10.21663 -10.21646 -10.20010 -10.18919 -10.18876 -10.18629 -10.18475 -10.16077 -10.15736 -10.15687 -8.15740 -6.12133 -6.11949 -6.11744 -1.16635 -1.09696 -1.06679 -1.03895 -1.03604 -0.87242 -0.82868 -0.79500 -0.76771 -0.75863 -0.74548 -0.69086 -0.68171 -0.66817 -0.63713 -0.61668 -0.59233 -0.57498 -0.55468 -0.52977 -0.52149 -0.51621 -0.50771 -0.50443 -0.47558 -0.46752 -0.45641 -0.44969 -0.44726 -0.44510 -0.43990 -0.43401 -0.41858 -0.41117 -0.40357 -0.39420 -0.39014 -0.38748 -0.38015 -0.37265 -0.36154 -0.36089 -0.35308 -0.35050 -0.34833 -0.34553 -0.33698 -0.33056 -0.32672 -0.31683 -0.28754 -0.26584 -0.23327 -0.02712 -0.02201 0.00032 0.01084 0.01730 0.02132 0.02333 0.03025 0.03256 0.03802 0.04239 0.04414 0.05119 0.05220 0.05309 0.05729 0.06111 0.06510 0.07056 0.07224 0.07705 0.07983 0.08322 0.08551 0.09072 0.09262 0.09567 0.10324 0.10443 0.10627 0.11033 0.11694 0.11965 0.12306 0.12425 0.13031 0.13215 0.13422 0.14067 0.14276 0.14409 0.15179 0.15346 0.15730 0.16152 0.16263 0.17167 0.17309 0.17398 0.17796 0.18526 0.19051 0.19385 0.19594 0.20026 0.20438 0.20547 0.20678 0.21043 0.21320 0.21344 0.21737 0.21841 0.22076 0.22540 0.22997 0.23112 0.23722 0.23766 0.24295 0.24683 0.24875 0.25378 0.25526 0.25837 0.26409 0.26638 0.26748 0.27395 0.27679 0.27857 0.28386 0.28918 0.29439 0.29976 0.30395 0.30842 0.31109 0.31676 0.32376 0.32551 0.32696 0.32955 0.33272 0.33775 0.34100 0.34864 0.35076 0.35768 0.36478 0.36771 0.37246 0.37768 0.38340 0.39440 0.39555 0.40365 0.40550 0.41110 0.42008 0.42550 0.43173 0.43200 0.44650 0.45656 0.46139 0.47032 0.47580 0.49029 0.49279 0.50454 0.50707 0.51418 0.51890 0.53439 0.53718 0.53993 0.55398 0.56136 0.57057 0.57512 0.58821 0.59477 0.60270 0.60829 0.61468 0.61746 0.62678 0.63257 0.63839 0.64655 0.65138 0.65420 0.65532 0.66519 0.67341 0.67666 0.68122 0.68410 0.68761 0.69085 0.69952 0.70453 0.70775 0.71060 0.72117 0.72868 0.73468 0.73937 0.74411 0.74760 0.75680 0.76494 0.77254 0.78045 0.79265 0.80685 0.81220 0.81429 0.83092 0.84515 0.84646 0.86018 0.87154 0.88785 0.89995 0.90518 0.91043 0.91323 0.92978 0.94491 0.94676 0.97084 0.97875 0.98801 1.00126 1.00635 1.01674 1.02998 1.04762 1.05896 1.06286 1.07811 1.08638 1.08845 1.09645 1.10602 1.11347 1.12510 1.13658 1.13767 1.15094 1.16280 1.16961 1.17440 1.18210 1.19556 1.20883 1.22514 1.25055 1.26843 1.27499 1.28054 1.29093 1.29677 1.30335 1.30976 1.33544 1.34474 1.35218 1.37215 1.40903 1.41813 1.43305 1.46149 1.46423 1.46829 1.47675 1.48902 1.49200 1.51266 1.52414 1.52701 1.53999 1.54147 1.54637 1.54999 1.56257 1.57078 1.57599 1.58928 1.59014 1.60250 1.60597 1.61211 1.61607 1.61978 1.63013 1.64028 1.64361 1.65315 1.66562 1.67182 1.67851 1.68891 1.69087 1.69910 1.71043 1.71348 1.72729 1.73301 1.73537 1.74259 1.75813 1.77001 1.78962 1.79815 1.81054 1.81276 1.82822 1.83925 1.84215 1.85564 1.85938 1.87207 1.88936 1.89944 1.91406 1.93402 1.94301 1.94990 1.96044 1.97008 1.98433 1.99131 1.99939 2.00754 2.01757 2.02327 2.03149 2.04950 2.07958 2.09644 2.10239 2.12184 2.13197 2.15953 2.16674 2.17656 2.18269 2.19444 2.19639 2.21085 2.21777 2.24042 2.25734 2.26820 2.29714 2.31983 2.36066 2.38609 2.39931 2.41431 2.45820 2.46310 2.47341 2.47466 2.48944 2.49760 2.51299 2.51524 2.52255 2.53837 2.54162 2.55575 2.56081 2.56431 2.57492 2.58606 2.60071 2.60423 2.61502 2.62839 2.63864 2.65036 2.65688 2.67533 2.67755 2.68559 2.70402 2.71880 2.73366 2.74194 2.74584 2.77157 2.78250 2.78796 2.79733 2.80019 2.81563 2.82243 2.82667 2.83343 2.83893 2.86481 2.87174 2.88816 2.89379 2.90315 2.91095 2.91714 2.93074 2.93986 2.95470 2.96523 2.97317 2.97543 3.00693 3.01942 3.02798 3.06129 3.07412 3.10072 3.12304 3.14219 3.15571 3.18997 3.19409 3.21475 3.23577 3.24782 3.26445 3.27440 3.29892 3.32197 3.34746 3.35083 3.39819 3.43358 3.46418 3.52584 3.54971 3.58390 3.62228 3.64571 3.68716 3.72748 3.74619 3.79154 3.80179 3.81448 3.81984 3.82091 3.82275 3.84581 3.86079 3.95671 4.04322 4.06438 4.10532 4.15339 4.20025 4.20845 4.24963 4.30973 4.33010 4.40891 4.84669 4.99600 5.01871 5.01995 5.03884 5.08977 5.10971 5.12521 5.13093 5.16179 5.28657 5.36925 5.44819 5.57916 5.70838 5.81637 8.14146 17.28883 17.35515 17.45978 23.58312 23.77896 23.85356 23.87498 23.90443 23.93050 23.97034 23.97976 23.99160 23.99812 24.06416 24.11000 24.18941 49.84435 49.87927 49.91043 49.96671 49.97714 189.25328 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 S O O O O O 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 H H H H H H 0.554098 -0.120299 -0.077827 -0.178524 -0.303921 -0.223637 0.893488 -0.563070 0.847212 -0.599478 -0.620384 -0.857055 -0.041562 -0.441984 -0.606887 0.352337 -0.029082 -0.536081 -0.695998 0.196201 0.162193 0.158992 0.162479 0.175785 0.167897 0.161177 0.165201 0.165062 0.168608 0.168663 0.157019 0.154287 0.160616 0.150266 0.256508 0.255135 0.262566 -0.00000 -2.19792754e+00 -1.40998747e+00 1.12142728e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5866 -3.5838 2.8504 7.2235 -126.4967 -107.4326 -126.1092 -20.0467 12.0311 -5.3732 -6.4838 12.5803 -6.0964 -20.0467 12.0311 -5.3732 -195.6166 -22.1849 13.7994 16.9506 -93.6202 31.1889 4.1829 -11.2372 -6.0141 -3.0887 -6943.6426 -1304.4094 -1092.6910 -274.7659 153.7788 -43.1424 -4.3174 35.2450 -35.1881 -1136.2327 -1341.3843 -393.3521 2.2607 -16.0331 -18.0381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1280.8000583 1.894E-9 5.39E-6 -7.0314892,7.7217462,-0.690257,15.6756943,4.3113988,8.0403425 C01 [X(C13H18O5S1)] -2.307176 1.6461593 0.208921 0.000011938 -0.000012924 0.000028906 0.000004912 0.000007362 -0.000004971 -0.000000554 0.000000635 -0.000010890 -0.000011261 0.000003278 -0.000011567 0.000003345 0.000007856 -0.000005628 -0.000008848 -0.000000168 0.000007652 0.000001488 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-0.000004334 -0.000002870 0.000001891 -0.000002605 0.000001392 -0.000000596 0.000004019 0.000000741 -0.000000619 0.000002108 -0.000001796 -0.000000479 0.000002193 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6354,-.035,.7883;-2.5317,.9853,-.988;-3.3918,-.2413,.8015;2.9091,.2381,-.6755;2.8459,-1.0062,1.5422;5.0125,-.3502,.4282;-1.8978,-1.3275,-.776;-3.0538,-.3102,-.5441;-.7069,-.3899,-.7488;-2.0453,-1.9352,-2.186;-1.8346,-2.4341,.2793;-1.1654,.9171,-.9047;.6507,-.6428,-.6567;-.3115,2.0068,-.9834;1.5137,.4524,-.7193;1.0604,1.756,-.8854;-4.5479,.5721,1.0909;-4.8361,.4614,2.5725;3.5476,1.5603,1.5885;-3.9356,-.4983,-1.1627;-2.9354,-2.5698,-2.2359;-2.1339,-1.155,-2.9474;-1.1713,-2.5464,-2.4245;-1.6775,-2.0282,1.279;-2.7596,-3.0171,.2831;-1.0085,-3.1121,.0481;1.0453,-1.6439,-.5391;-.6927,3.0124,-1.1108;1.7779,2.5659,-.9358;-4.3428,1.6088,.8051;-5.3943,.2105,.4927;-3.9872,.8223,3.1598;-5.7119,1.0654,2.8265;-5.0385,-.576,2.8528;4.0333,1.4457,2.5586;4.0776,2.2802,.9661;2.4981,1.8247,1.713; Gaussian 16 GINC-DEPAZ21 APULGAR Optimization ethofumesate CONF43 octanol EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6354,-.035,.7883;-2.5317,.9853,-.988;-3.3918,-.2413,.8015;2.9091,.2381,-.6755;2.8459,-1.0062,1.5422;5.0125,-.3502,.4282;-1.8978,-1.3275,-.776;-3.0538,-.3102,-.5441;-.7069,-.3899,-.7488;-2.0453,-1.9352,-2.186;-1.8346,-2.4341,.2793;-1.1654,.9171,-.9047;.6507,-.6428,-.6567;-.3115,2.0068,-.9834;1.5137,.4524,-.7193;1.0604,1.756,-.8854;-4.5479,.5721,1.0909;-4.8361,.4614,2.5725;3.5476,1.5603,1.5885;-3.9356,-.4983,-1.1627;-2.9354,-2.5698,-2.2359;-2.1339,-1.155,-2.9474;-1.1713,-2.5464,-2.4245;-1.6775,-2.0282,1.279;-2.7596,-3.0171,.2831;-1.0085,-3.1121,.0481;1.0453,-1.6439,-.5391;-.6927,3.0124,-1.1108;1.7779,2.5659,-.9358;-4.3428,1.6088,.8051;-5.3943,.2105,.4927;-3.9872,.8223,3.1598;-5.7119,1.0654,2.8265;-5.0385,-.576,2.8528;4.0333,1.4457,2.5586;4.0776,2.2802,.9661;2.4981,1.8247,1.713; Optimization ethofumesate CONF43 octanol Redundant internal coordinates found in file. (old form). 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofumesate/octanol/CONF43/opt-b3lyp-pople.chk" 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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6568 1.4612 1.4579 1.7869 1.4656 1.3706 1.3892 1.4429 1.4125 1.5573 1.5159 1.5424 1.5304 1.0934 1.3939 1.384 1.0942 1.0937 1.0928 1.0904 1.0933 1.0934 1.3866 1.3958 1.0825 1.398 1.083 1.3901 1.0832 1.5135 1.0947 1.0977 1.0935 1.0938 1.0935 1.091 1.0892 1.0895 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 A68 A69 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.1796 103.3861 103.118 119.6124 109.6235 110.49 107.0233 114.6547 119.0464 100.1613 108.8129 113.5966 109.5869 113.7305 110.4525 109.6465 105.5395 105.5464 110.9318 111.1234 113.7023 108.6401 131.2074 120.0896 110.3629 111.2883 110.0769 108.4266 108.435 108.1688 111.6552 110.6722 109.4907 108.4977 108.4086 108.0175 112.4157 124.8466 122.7314 117.3994 122.2626 120.338 117.3466 121.3021 121.3506 119.3671 117.9128 122.6544 119.7716 120.8398 119.3886 107.9158 109.3462 108.8336 111.1343 111.2573 108.3147 110.7212 109.8376 110.8292 108.3421 108.6104 108.4289 106.4123 108.0731 108.3733 111.1569 110.6516 111.9432 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 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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 45.7202 174.0771 -70.7775 -178.8961 -59.4303 62.0754 64.922 -175.6122 -54.1066 -68.9671 50.4986 172.0043 95.5893 -23.9488 -144.6419 14.1179 -166.7789 70.027 -173.798 -46.269 176.0261 -62.9687 55.1718 -79.7193 103.1504 23.6908 -94.994 138.8979 -91.1981 150.1171 24.0091 145.3216 26.6368 -99.4712 -16.0186 166.9396 98.2814 -78.7604 -137.554 45.4042 -68.1436 52.2855 172.2007 -176.7489 -56.3197 63.5954 57.1939 177.623 -62.4618 -60.4202 60.5544 179.5167 53.3034 174.2781 -66.7596 176.9992 -62.0262 56.9361 2.1385 -176.9866 179.5667 0.4416 177.0894 -2.997 0.3293 -179.7571 -179.6958 0.5998 -0.6813 179.6143 -177.8499 -0.8619 2.2347 179.2227 0.1532 -179.7666 179.8574 -0.0624 177.6546 -2.4244 0.6251 -179.4539 60.5812 -179.8048 -60.0148 -59.3022 60.3118 -179.8982 179.9093 -60.4767 59.3133 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|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. 0.00218 0.00270 0.00276 0.00309 0.00319 0.00403 0.00740 0.00801 0.01075 0.01476 0.01679 0.01803 0.01892 0.02159 0.02316 0.02427 0.02802 0.03094 0.03960 0.04173 0.04230 0.04279 0.04357 0.04430 0.04434 0.04537 0.04551 0.04647 0.04766 0.04999 0.06217 0.06476 0.07852 0.08537 0.08804 0.09875 0.10000 0.10430 0.10655 0.10835 0.11611 0.11698 0.12003 0.12158 0.12334 0.12369 0.13153 0.13346 0.13624 0.13808 0.14716 0.15216 0.15371 0.15457 0.15992 0.16446 0.16942 0.18301 0.18498 0.18683 0.19586 0.19926 0.20134 0.21574 0.22105 0.22242 0.22851 0.23872 0.25454 0.26019 0.27596 0.28131 0.29883 0.30161 0.30598 0.31275 0.31595 0.32170 0.33112 0.33239 0.33242 0.33299 0.33335 0.33467 0.33527 0.33682 0.34114 0.34131 0.34522 0.34591 0.34865 0.35191 0.35218 0.35921 0.36074 0.36200 0.37745 0.40082 0.41075 0.42919 0.46195 0.47010 0.51135 0.56901 0.58805 Angle between quadratic step and forces= 74.83 degrees. 1 2 0.00022475 0.00000004 0.00000002 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 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 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 3.13082 2.76128 2.75498 3.37673 2.76957 2.58998 2.62515 2.72673 2.66919 2.94292 2.86458 2.91481 2.89210 2.06626 2.63408 2.61541 2.06782 2.06680 2.06514 2.06052 2.06610 2.06624 2.62034 2.63761 2.04567 2.64188 2.04658 2.62696 2.04699 2.86004 2.06877 2.07433 2.06638 2.06692 2.06644 2.06165 2.05829 2.05882 1.90554 1.80443 1.79975 2.08763 1.91329 1.92841 1.86791 2.00110 2.07775 1.74814 1.89914 1.98263 1.91265 1.98497 1.92776 1.91369 1.84201 1.84213 1.93613 1.93947 1.98448 1.89613 2.29000 2.09596 1.92620 1.94235 1.92120 1.89240 1.89255 1.88790 1.94875 1.93159 1.91097 1.89364 1.89209 1.88526 1.96202 2.17898 2.14207 2.04901 2.13389 2.10029 2.04809 2.11712 2.11797 2.08335 2.05797 2.14072 2.09041 2.10905 2.08372 1.88349 1.90845 1.89950 1.93966 1.94181 1.89045 1.93245 1.91703 1.93433 1.89093 1.89561 1.89244 1.85725 1.88623 1.89147 1.94005 1.93123 1.95378 0.79797 3.03822 -1.23530 -3.12233 -1.03725 1.08342 1.13310 -3.06501 -0.94434 -1.20370 0.88137 3.00204 1.66835 -0.41799 -2.52448 0.24640 -2.91084 1.22220 -3.03335 -0.80755 3.07224 -1.09901 0.96293 -1.39136 1.80031 0.41348 -1.65796 2.42423 -1.59171 2.62004 0.41904 2.53634 0.46490 -1.73610 -0.27958 2.91365 1.71533 -1.37463 -2.40077 0.79245 -1.18933 0.91255 3.00547 -3.08485 -0.98296 1.10995 0.99822 3.10011 -1.09016 -1.05453 1.05687 3.13316 0.93032 3.04173 -1.16518 3.08922 -1.08256 0.99372 0.03732 -3.08900 3.13403 0.00771 3.09079 -0.05231 0.00575 -3.13735 -3.13628 0.01047 -0.01189 3.13486 -3.10407 -0.01504 0.03900 3.12803 0.00267 -3.13752 3.13910 -0.00109 3.10066 -0.04231 0.01091 -3.13206 1.05734 -3.13819 -1.04746 -1.03502 1.05264 -3.13982 3.14001 -1.05552 1.03521 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 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 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 -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 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 0.00000 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-0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 3.13094 2.76125 2.75496 3.37671 2.76963 2.58996 2.62511 2.72675 2.66916 2.94296 2.86461 2.91480 2.89210 2.06626 2.63410 2.61542 2.06782 2.06681 2.06515 2.06052 2.06610 2.06625 2.62036 2.63762 2.04568 2.64188 2.04659 2.62698 2.04699 2.86004 2.06877 2.07433 2.06639 2.06693 2.06645 2.06166 2.05829 2.05882 1.90552 1.80443 1.79972 2.08765 1.91332 1.92842 1.86790 2.00111 2.07772 1.74814 1.89914 1.98262 1.91266 1.98498 1.92777 1.91368 1.84200 1.84211 1.93614 1.93950 1.98447 1.89612 2.28999 2.09597 1.92620 1.94234 1.92120 1.89240 1.89255 1.88790 1.94874 1.93159 1.91098 1.89364 1.89209 1.88527 1.96204 2.17900 2.14204 2.04902 2.13387 2.10030 2.04809 2.11712 2.11796 2.08337 2.05797 2.14070 2.09043 2.10905 2.08371 1.88349 1.90844 1.89949 1.93966 1.94181 1.89045 1.93244 1.91702 1.93434 1.89093 1.89561 1.89244 1.85724 1.88623 1.89147 1.94003 1.93125 1.95378 0.79794 3.03819 -1.23533 -3.12210 -1.03705 1.08363 1.13336 -3.06478 -0.94410 -1.20349 0.88155 3.00223 1.66832 -0.41802 -2.52449 0.24644 -2.91079 1.22216 -3.03340 -0.80757 3.07261 -1.09863 0.96330 -1.39132 1.80032 0.41351 -1.65792 2.42421 -1.59169 2.62007 0.41901 2.53636 0.46493 -1.73613 -0.27958 2.91361 1.71533 -1.37466 -2.40076 0.79244 -1.18934 0.91255 3.00546 -3.08486 -0.98297 1.10994 0.99820 3.10008 -1.09019 -1.05453 1.05686 3.13315 0.93031 3.04170 -1.16520 3.08922 -1.08257 0.99372 0.03730 -3.08903 3.13403 0.00770 3.09083 -0.05229 0.00575 -3.13736 -3.13630 0.01046 -0.01190 3.13486 -3.10409 -0.01502 0.03899 3.12806 0.00270 -3.13751 3.13912 -0.00108 3.10067 -0.04229 0.01088 -3.13208 1.05735 -3.13818 -1.04745 -1.03501 1.05265 -3.13980 3.14000 -1.05552 1.03521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001012 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.486472e-09 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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6568 1.4612 1.4579 1.7869 1.4656 1.3706 1.3892 1.4429 1.4125 1.5573 1.5159 1.5424 1.5304 1.0934 1.3939 1.384 1.0942 1.0937 1.0928 1.0904 1.0933 1.0934 1.3866 1.3958 1.0825 1.398 1.083 1.3901 1.0832 1.5135 1.0947 1.0977 1.0935 1.0938 1.0935 1.091 1.0892 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.1796 103.3861 103.118 119.6124 109.6235 110.49 107.0233 114.6547 119.0464 100.1613 108.8129 113.5966 109.5869 113.7305 110.4525 109.6465 105.5395 105.5464 110.9318 111.1234 113.7023 108.6401 131.2074 120.0896 110.3629 111.2883 110.0769 108.4266 108.435 108.1688 111.6552 110.6722 109.4907 108.4977 108.4086 108.0175 112.4157 124.8466 122.7314 117.3994 122.2626 120.338 117.3466 121.3021 121.3506 119.3671 117.9128 122.6544 119.7716 120.8398 119.3886 107.9158 109.3462 108.8336 111.1343 111.2573 108.3147 110.7212 109.8376 110.8292 108.3421 108.6104 108.4289 106.4123 108.0731 108.3733 111.1569 110.6516 111.9432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 45.7202 174.0771 -70.7775 -178.8961 -59.4303 62.0754 64.922 -175.6122 -54.1066 -68.9671 50.4986 172.0043 95.5893 -23.9488 -144.6419 14.1179 -166.7789 70.027 -173.798 -46.269 176.0261 -62.9687 55.1718 -79.7193 103.1504 23.6908 -94.994 138.8979 -91.1981 150.1171 24.0091 145.3216 26.6368 -99.4712 -16.0186 166.9396 98.2814 -78.7604 -137.554 45.4042 -68.1436 52.2855 172.2007 -176.7489 -56.3197 63.5954 57.1939 177.623 -62.4618 -60.4202 60.5544 179.5167 53.3034 174.2781 -66.7596 176.9992 -62.0262 56.9361 2.1385 -176.9866 179.5667 0.4416 177.0894 -2.997 0.3293 -179.7571 -179.6958 0.5998 -0.6813 179.6143 -177.8499 -0.8619 2.2347 179.2227 0.1532 -179.7666 179.8574 -0.0624 177.6546 -2.4244 0.6251 -179.4539 60.5812 -179.8048 -60.0148 -59.3022 60.3118 -179.8982 179.9093 -60.4767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1684.2079064565 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395270995 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.498447 0.000000 7.030267 2.333839 0.000000 1.656759 5.500770 6.489447 0.000000 1.461206 6.267909 6.327901 2.543744 0.000000 1.457871 7.791313 8.413310 2.447161 2.523044 0.000000 5.893570 2.407520 2.429161 5.056422 5.289581 7.082203 0.000000 6.826211 1.465594 1.389170 5.989525 6.296325 8.124833 1.557325 0.000000 4.620063 2.297465 3.103893 3.670924 4.272139 5.839461 1.515872 2.357134 0.000000 6.687947 3.193958 3.688903 5.617065 6.219865 7.691552 1.542449 2.520647 2.498936 0.000000 5.994721 3.712764 2.739729 5.527706 5.053817 7.158817 1.530432 2.583717 2.550949 2.524108 0.000000 5.178858 1.370558 3.034824 4.137041 5.077101 6.445867 2.364638 2.280904 1.393895 3.248381 3.616729 0.000000 3.371408 3.589977 4.316162 2.424227 3.128324 4.504281 2.641521 3.721089 1.384018 3.358202 3.203399 2.406833 0.000000 4.783885 2.443954 4.210496 3.687156 5.042389 5.991041 3.698260 3.616883 2.440452 4.471246 4.861705 1.386622 2.837710 0.000000 2.648072 4.089168 5.182459 1.412476 3.002815 3.768670 3.848297 4.634032 2.375207 4.529737 4.532163 2.725378 1.395762 2.411832 0.000000 3.555220 3.675286 5.163033 2.401231 4.087922 4.666990 4.274473 4.616541 2.783416 4.996258 5.224468 2.378700 2.444270 1.398025 1.390130 0.000000 8.211445 2.925371 1.442925 7.670691 7.573875 9.627687 3.757336 2.384145 4.366169 4.825772 4.130175 3.942491 5.617451 4.930393 6.327282 6.063065 0.000000 8.671602 4.273437 2.390856 8.401666 7.888489 10.111976 4.800729 3.672254 5.367135 6.014661 4.759396 5.076730 6.461577 5.958633 7.152347 6.957144 1.513470 0.000000 1.786891 6.627743 7.212524 2.698447 2.661176 2.672477 6.601734 7.185104 5.231427 7.599129 6.829227 5.370472 4.276328 4.658989 3.269599 3.513451 8.170822 8.512506 0.000000 7.832068 2.050006 2.054297 6.901402 7.318660 9.089635 2.233790 1.093415 3.256853 2.585512 3.200124 3.121538 4.616327 4.409293 5.549305 5.488049 2.568976 3.960335 8.234391 0.000000 7.664644 3.789346 3.854417 6.669118 7.081095 8.671418 2.179706 2.825261 3.453852 1.094242 2.748876 4.130823 4.366566 5.422078 5.588191 6.041774 4.851779 5.993513 8.585636 2.538351 0.000000 6.963830 2.928911 4.058538 5.703862 6.706466 7.944413 2.190957 2.708451 2.730420 1.093704 3.483830 3.066655 3.641870 4.144347 4.566495 4.788497 5.011826 6.354868 7.760583 2.619604 1.774861 0.000000 6.303510 4.048100 4.544366 5.240450 5.851902 7.155518 2.175019 3.475654 2.770153 1.092826 2.786206 3.782298 3.173069 4.852589 4.371465 5.085314 5.786582 6.888217 7.432195 3.664383 1.774243 1.770831 0.000000 5.695681 3.866614 2.521932 5.476599 4.644825 6.949513 2.182373 2.858310 2.781730 3.485770 1.090378 3.702180 3.329687 4.823475 4.508919 5.147924 3.877750 4.224736 6.346266 3.660863 3.772329 4.339739 3.773673 0.000000 7.074205 4.205589 2.893746 6.606744 6.086877 8.218212 2.172324 2.845746 3.489977 2.788735 1.093330 4.408000 4.260315 5.730326 5.594898 6.224159 4.090657 4.653349 7.901748 3.133317 2.564422 3.780816 3.174086 1.772215 0.000000 5.619844 4.492454 3.806469 5.205271 4.639323 6.635167 2.157412 3.519167 2.852338 2.729678 1.093408 4.143285 3.057276 5.268055 4.433480 5.371218 5.214246 5.813176 6.705406 4.106758 3.037011 3.750887 2.541644 1.771286 1.769305 0.000000 3.325551 4.462018 4.842818 2.652204 2.824973 4.283464 2.969527 4.310679 2.164919 3.514177 3.096524 3.402921 1.082523 3.919930 2.155542 3.417558 6.233182 6.978965 4.588592 5.148862 4.425213 4.018242 3.046760 3.296509 4.127822 2.592013 0.000000 5.623715 2.739699 4.639871 4.567242 5.975764 6.798935 4.516567 4.115266 3.421601 5.240677 5.735947 2.157791 3.920636 1.083006 3.402232 2.168602 5.066064 6.102624 5.232124 4.779517 6.120168 4.776777 5.731951 5.664718 6.524545 6.241144 5.002910 0.000000 3.631463 4.590652 6.133920 2.601189 4.476766 4.563630 5.356822 5.636608 3.866126 6.036627 6.287116 3.373819 3.412409 2.163442 2.140963 1.083218 6.935389 7.777086 3.242668 6.487318 7.090943 5.761466 6.086903 6.160496 7.296914 6.400937 4.291492 2.516790 0.000000 8.145779 2.623698 2.080167 7.527322 7.684933 9.565604 4.135206 2.676594 4.430431 5.175413 4.786686 3.673896 5.669280 4.428140 6.161074 5.663335 1.094746 2.164219 7.929315 2.911689 5.356215 5.157401 6.144394 4.533914 4.917105 5.828958 6.435719 4.354687 6.435037 0.000000 9.037924 3.314754 2.075949 8.385262 8.395398 10.422136 4.025072 2.612306 4.886053 4.795375 4.439701 4.509568 6.212184 5.589385 7.017698 6.778740 1.097686 2.167981 9.109391 2.317528 4.606736 4.932497 5.826167 4.409665 4.171721 5.520184 6.780320 5.703242 7.683114 1.777247 0.000000 8.028922 4.398804 2.654624 7.912663 7.256110 9.477942 4.947545 3.984059 5.244709 6.320802 4.851291 4.948947 6.182412 5.663957 6.741231 6.535572 2.158103 1.093482 7.732242 4.520054 6.459588 6.681485 7.103609 4.122811 4.952117 5.833908 6.714948 5.821366 7.283640 2.507947 3.076922 0.000000 9.630048 4.966954 3.345251 9.341871 8.898129 11.080117 5.766448 4.507626 6.320647 6.897303 5.811027 5.883444 7.452051 6.675816 8.072032 7.753654 2.147195 1.093768 9.355032 4.638366 6.822880 7.146338 7.825246 5.314302 5.643756 6.876963 8.020470 6.669732 8.514959 2.501211 2.505616 1.773353 0.000000 8.932662 4.844996 2.651704 8.733661 8.004158 10.341819 4.857747 3.943222 5.636403 6.016369 4.510049 5.599096 6.684930 6.613068 7.533207 7.523919 2.159478 1.093514 8.937809 4.165006 5.856085 6.512649 6.832824 3.985281 4.213811 5.526227 7.046910 6.890061 8.407721 3.074216 2.513008 1.776139 1.774348 0.000000 2.341976 7.475959 7.814445 3.630685 2.907793 2.953429 7.347699 7.933327 6.064567 8.419767 7.394696 6.269010 5.112996 5.633614 4.252076 4.560205 8.749597 8.923874 1.090980 9.007268 9.363481 8.666860 8.237525 6.805794 8.440281 7.245443 5.298100 6.185030 4.307264 8.559206 9.730056 8.067154 9.756322 9.299044 0.000000 2.363668 7.012692 7.885202 2.868841 3.556597 2.842885 7.194121 7.736121 5.741271 8.074366 7.592799 5.731183 4.787584 4.810293 3.571404 3.578548 8.793910 9.238095 1.089200 8.744283 9.108053 8.105447 7.895748 7.195890 8.676071 7.469085 5.182518 5.254112 2.997874 8.448602 9.706942 8.484039 10.038486 9.737608 1.798433 0.000000 2.367957 5.770520 6.307915 2.896819 2.857364 3.564182 5.954471 6.362086 4.608441 7.069829 6.242270 4.593173 3.888107 3.898372 2.961194 2.970400 7.183490 7.509162 1.089480 7.420131 8.026740 7.214818 7.049143 5.698147 7.289103 6.280147 4.383390 4.423331 2.843291 6.904200 8.147690 6.719901 8.319876 7.991435 1.793211 1.805603 0.000000 C13H18O5S C1 1 C1 1 C1 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7287,-.2813,-.5899;-2.42,-.053,1.5009;-3.2945,-.5961,-.5936;2.9742,.5652,.618;2.9071,-.2305,-1.7972;5.0727,.2832,-.6089;-1.9178,1.3914,-.3586;-3.0037,.4615,.2589;-.6733,.8142,.2863;-2.1453,2.829,.1519;-1.8872,1.3657,-1.8885;-1.0582,.0181,1.3638;.6692,1.0028,.0076;-.1441,-.6051,2.1998;1.5932,.3646,.8365;1.2129,-.4213,1.9182;-4.3908,-1.4307,-.1651;-4.6383,-2.4639,-1.2429;3.7607,-1.9515,.0443;-3.9141,.9876,.5589;-3.0725,3.2376,-.2614;-2.2114,2.8571,1.2433;-1.317,3.472,-.156;-1.6749,.3666,-2.27;-2.8444,1.6978,-2.2993;-1.1103,2.0454,-2.2493;1.0074,1.6166,-.8175;-.469,-1.2139,3.0345;1.9752,-.8852,2.5323;-4.1337,-1.9068,.7865;-5.2755,-.8003,-.0074;-3.7515,-3.0856,-1.3939;-5.4684,-3.1135,-.9508;-4.8929,-1.983,-2.1915;4.269,-2.5571,-.7075;4.3125,-1.9459,.9834;2.7331,-2.2879,.178; 0.6509257 0.1715710 0.1680989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.47D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.88D-07 NBFU= 532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.80005827843 -1280.80005828 1 1.276678274579e+03 -6.376203500810e+03 2.134552961577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11447 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 2.09D+02 6.46D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 4.10D+01 8.27D-01. 111 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 2.95D-01 5.03D-02. 111 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 1.20D-03 2.45D-03. 111 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 3.87D-06 1.75D-04. 92 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 8.06D-09 6.15D-06. 30 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 1.00D-11 2.06D-07. 3 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 1.25D-14 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 680 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.700 -5.996 223.125 1.048 -25.762 235.135 320.393 0.083 240.337 -0.277 -31.898 266.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64244.500S 2022-11-14T22:41:51.000 -89.09606 -19.19230 -19.15939 -19.14582 -19.14507 -19.14053 -10.27889 -10.24440 -10.23720 -10.21663 -10.21646 -10.20010 -10.18919 -10.18876 -10.18629 -10.18475 -10.16077 -10.15736 -10.15687 -8.15740 -6.12133 -6.11949 -6.11744 -1.16635 -1.09696 -1.06679 -1.03895 -1.03604 -0.87242 -0.82868 -0.79500 -0.76771 -0.75863 -0.74548 -0.69086 -0.68171 -0.66817 -0.63713 -0.61668 -0.59233 -0.57498 -0.55468 -0.52977 -0.52149 -0.51621 -0.50771 -0.50443 -0.47558 -0.46752 -0.45641 -0.44969 -0.44726 -0.44510 -0.43990 -0.43401 -0.41858 -0.41117 -0.40357 -0.39420 -0.39014 -0.38748 -0.38015 -0.37265 -0.36154 -0.36089 -0.35308 -0.35050 -0.34833 -0.34553 -0.33698 -0.33056 -0.32672 -0.31683 -0.28754 -0.26584 -0.23327 -0.02712 -0.02201 0.00032 0.01084 0.01730 0.02132 0.02333 0.03025 0.03256 0.03802 0.04239 0.04414 0.05119 0.05220 0.05309 0.05729 0.06111 0.06510 0.07056 0.07224 0.07705 0.07983 0.08322 0.08551 0.09072 0.09262 0.09567 0.10324 0.10443 0.10627 0.11033 0.11694 0.11965 0.12306 0.12425 0.13031 0.13215 0.13422 0.14067 0.14276 0.14409 0.15179 0.15346 0.15730 0.16152 0.16263 0.17167 0.17309 0.17398 0.17796 0.18526 0.19051 0.19385 0.19594 0.20026 0.20438 0.20547 0.20678 0.21043 0.21320 0.21344 0.21737 0.21841 0.22076 0.22540 0.22997 0.23112 0.23722 0.23766 0.24295 0.24683 0.24875 0.25378 0.25526 0.25837 0.26409 0.26638 0.26748 0.27395 0.27679 0.27857 0.28386 0.28918 0.29439 0.29976 0.30395 0.30842 0.31109 0.31676 0.32376 0.32551 0.32696 0.32955 0.33272 0.33775 0.34100 0.34864 0.35076 0.35768 0.36478 0.36771 0.37246 0.37768 0.38340 0.39440 0.39555 0.40365 0.40550 0.41110 0.42008 0.42550 0.43173 0.43200 0.44650 0.45656 0.46139 0.47032 0.47580 0.49029 0.49279 0.50454 0.50707 0.51418 0.51890 0.53439 0.53718 0.53993 0.55398 0.56136 0.57057 0.57512 0.58821 0.59477 0.60270 0.60829 0.61468 0.61746 0.62678 0.63257 0.63839 0.64655 0.65138 0.65420 0.65532 0.66519 0.67341 0.67666 0.68122 0.68410 0.68761 0.69085 0.69952 0.70453 0.70775 0.71060 0.72117 0.72868 0.73468 0.73937 0.74411 0.74760 0.75680 0.76494 0.77254 0.78045 0.79265 0.80685 0.81220 0.81429 0.83092 0.84515 0.84646 0.86018 0.87154 0.88785 0.89995 0.90518 0.91043 0.91323 0.92978 0.94491 0.94676 0.97084 0.97875 0.98801 1.00126 1.00635 1.01674 1.02998 1.04762 1.05896 1.06286 1.07811 1.08638 1.08845 1.09645 1.10602 1.11347 1.12510 1.13658 1.13767 1.15094 1.16280 1.16961 1.17440 1.18210 1.19556 1.20883 1.22514 1.25055 1.26843 1.27499 1.28054 1.29093 1.29677 1.30335 1.30976 1.33544 1.34474 1.35218 1.37215 1.40903 1.41813 1.43305 1.46149 1.46423 1.46829 1.47675 1.48902 1.49200 1.51266 1.52414 1.52701 1.53999 1.54147 1.54637 1.54999 1.56257 1.57078 1.57599 1.58928 1.59014 1.60250 1.60597 1.61211 1.61607 1.61978 1.63013 1.64028 1.64361 1.65315 1.66562 1.67182 1.67851 1.68891 1.69087 1.69910 1.71043 1.71348 1.72729 1.73301 1.73537 1.74259 1.75813 1.77001 1.78962 1.79815 1.81054 1.81276 1.82822 1.83925 1.84215 1.85564 1.85938 1.87207 1.88936 1.89944 1.91406 1.93402 1.94301 1.94990 1.96044 1.97008 1.98433 1.99131 1.99939 2.00754 2.01757 2.02327 2.03149 2.04950 2.07958 2.09644 2.10239 2.12184 2.13197 2.15953 2.16674 2.17656 2.18269 2.19444 2.19639 2.21085 2.21777 2.24042 2.25734 2.26820 2.29714 2.31983 2.36066 2.38609 2.39931 2.41431 2.45820 2.46310 2.47341 2.47466 2.48944 2.49760 2.51299 2.51524 2.52255 2.53837 2.54162 2.55575 2.56081 2.56431 2.57492 2.58606 2.60071 2.60423 2.61502 2.62839 2.63864 2.65036 2.65688 2.67533 2.67755 2.68559 2.70402 2.71880 2.73366 2.74194 2.74584 2.77157 2.78250 2.78796 2.79733 2.80019 2.81563 2.82243 2.82667 2.83343 2.83893 2.86481 2.87174 2.88816 2.89379 2.90315 2.91095 2.91714 2.93074 2.93986 2.95470 2.96523 2.97317 2.97543 3.00693 3.01942 3.02798 3.06129 3.07412 3.10072 3.12304 3.14219 3.15571 3.18997 3.19409 3.21475 3.23577 3.24782 3.26445 3.27440 3.29892 3.32197 3.34746 3.35083 3.39819 3.43358 3.46418 3.52584 3.54971 3.58390 3.62228 3.64571 3.68716 3.72748 3.74619 3.79154 3.80179 3.81448 3.81984 3.82091 3.82275 3.84581 3.86079 3.95671 4.04322 4.06438 4.10532 4.15339 4.20025 4.20845 4.24963 4.30973 4.33010 4.40891 4.84669 4.99600 5.01871 5.01995 5.03884 5.08977 5.10971 5.12521 5.13093 5.16179 5.28657 5.36925 5.44819 5.57916 5.70838 5.81637 8.14146 17.28883 17.35515 17.45978 23.58312 23.77896 23.85356 23.87498 23.90443 23.93050 23.97034 23.97976 23.99160 23.99812 24.06416 24.11000 24.18941 49.84435 49.87927 49.91043 49.96671 49.97714 189.25328 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 S O O O O O 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 H H H H H H 0.554098 -0.120299 -0.077827 -0.178524 -0.303921 -0.223637 0.893488 -0.563070 0.847212 -0.599478 -0.620384 -0.857055 -0.041562 -0.441984 -0.606887 0.352337 -0.029082 -0.536081 -0.695998 0.196201 0.162193 0.158992 0.162479 0.175785 0.167897 0.161177 0.165201 0.165062 0.168608 0.168663 0.157019 0.154287 0.160616 0.150266 0.256508 0.255135 0.262566 -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 S O O O O O C C C C C C C C C C C C C 0.554098 -0.120299 -0.077827 -0.178524 -0.303921 -0.223637 0.893488 -0.366869 0.847212 -0.115815 -0.115525 -0.857055 0.123639 -0.276922 -0.606887 0.520944 0.296600 -0.070912 0.078211 -0.00000 -2.19792774e+00 -1.40998757e+00 1.12142753e+00 3.02699817e+02 -5.99607934e+00 2.23124848e+02 1.04814382e+00 -2.57620442e+01 2.35135070e+02 -7.8404 -0.0009 0.0013 0.0016 5.4029 12.2160 23.2783 37.2255 46.6308 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 22.3851 35.7490 46.4027 59.9752 70.4100 101.3745 119.9391 144.3193 172.8771 193.2067 243.3416 249.5637 256.3606 267.6528 269.7201 275.5925 299.5521 311.9293 328.4524 343.6909 346.5970 380.5991 398.6104 434.7162 471.2046 475.9228 488.2776 534.5188 554.6492 565.8094 595.1621 622.8836 658.6075 702.7410 739.0567 752.7925 765.9702 814.0793 831.9720 832.6302 867.5572 896.2013 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ethofumesate CONF43 octanol Redundant internal coordinates found in file. (old form). 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1684.2079064565 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395270995 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.498447 0.000000 7.030267 2.333839 0.000000 1.656759 5.500770 6.489447 0.000000 1.461206 6.267909 6.327901 2.543744 0.000000 1.457871 7.791313 8.413310 2.447161 2.523044 0.000000 5.893570 2.407520 2.429161 5.056422 5.289581 7.082203 0.000000 6.826211 1.465594 1.389170 5.989525 6.296325 8.124833 1.557325 0.000000 4.620063 2.297465 3.103893 3.670924 4.272139 5.839461 1.515872 2.357134 0.000000 6.687947 3.193958 3.688903 5.617065 6.219865 7.691552 1.542449 2.520647 2.498936 0.000000 5.994721 3.712764 2.739729 5.527706 5.053817 7.158817 1.530432 2.583717 2.550949 2.524108 0.000000 5.178858 1.370558 3.034824 4.137041 5.077101 6.445867 2.364638 2.280904 1.393895 3.248381 3.616729 0.000000 3.371408 3.589977 4.316162 2.424227 3.128324 4.504281 2.641521 3.721089 1.384018 3.358202 3.203399 2.406833 0.000000 4.783885 2.443954 4.210496 3.687156 5.042389 5.991041 3.698260 3.616883 2.440452 4.471246 4.861705 1.386622 2.837710 0.000000 2.648072 4.089168 5.182459 1.412476 3.002815 3.768670 3.848297 4.634032 2.375207 4.529737 4.532163 2.725378 1.395762 2.411832 0.000000 3.555220 3.675286 5.163033 2.401231 4.087922 4.666990 4.274473 4.616541 2.783416 4.996258 5.224468 2.378700 2.444270 1.398025 1.390130 0.000000 8.211445 2.925371 1.442925 7.670691 7.573875 9.627687 3.757336 2.384145 4.366169 4.825772 4.130175 3.942491 5.617451 4.930393 6.327282 6.063065 0.000000 8.671602 4.273437 2.390856 8.401666 7.888489 10.111976 4.800729 3.672254 5.367135 6.014661 4.759396 5.076730 6.461577 5.958633 7.152347 6.957144 1.513470 0.000000 1.786891 6.627743 7.212524 2.698447 2.661176 2.672477 6.601734 7.185104 5.231427 7.599129 6.829227 5.370472 4.276328 4.658989 3.269599 3.513451 8.170822 8.512506 0.000000 7.832068 2.050006 2.054297 6.901402 7.318660 9.089635 2.233790 1.093415 3.256853 2.585512 3.200124 3.121538 4.616327 4.409293 5.549305 5.488049 2.568976 3.960335 8.234391 0.000000 7.664644 3.789346 3.854417 6.669118 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0.6509257 0.1715710 0.1680989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.47D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.88D-07 NBFU= 532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.80005827848 -1280.80005828 1 1.276678273832e+03 -6.376203500293e+03 2.134552961806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O 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 H H H H H H 0.554098 -0.120299 -0.077827 -0.178524 -0.303921 -0.223637 0.893488 -0.563070 0.847212 -0.599478 -0.620384 -0.857055 -0.041562 -0.441984 -0.606887 0.352337 -0.029082 -0.536081 -0.695998 0.196201 0.162193 0.158992 0.162479 0.175785 0.167897 0.161177 0.165201 0.165062 0.168608 0.168663 0.157019 0.154287 0.160616 0.150266 0.256508 0.255135 0.262566 -0.00000 -5.5866 -3.5838 2.8504 7.2235 -126.4967 -107.4326 -126.1092 -20.0467 12.0311 -5.3732 -6.4838 12.5803 -6.0964 -20.0467 12.0311 -5.3732 -195.6166 -22.1849 13.7994 16.9506 -93.6202 31.1889 4.1829 -11.2372 -6.0141 -3.0887 -6943.6423 -1304.4094 -1092.6910 -274.7658 153.7787 -43.1424 -4.3174 35.2450 -35.1881 -1136.2328 -1341.3843 -393.3521 2.2607 -16.0331 -18.0381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction ethofumesate CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.8000583 RMSD=3.320e-09 Dipole=-2.3071759,1.6461591,0.2089211 Quadrupole=-7.0314862,7.7217447,-0.6902585,15.675693,4.3113998,8.0403424 PG=C01 [X(C13H18O5S1)] 0 3.6354317477 -0.034965296 0.7882890288 0 -2.5317017003 0.9853366984 -0.9880156403 0 -3.391795488 -0.2412599845 0.8015379917 0 2.9091118783 0.2380938386 -0.6755234997 0 2.8458785803 -1.0062258533 1.542200815 0 5.012522291 -0.3501612163 0.4282062192 0 -1.897771027 -1.3275293056 -0.7760343696 0 -3.0538196584 -0.3101640091 -0.5441286331 0 -0.7069461085 -0.3899455729 -0.7488261325 0 -2.0453348234 -1.9352043436 -2.1860365496 0 -1.8346379572 -2.434117734 0.2792853721 0 -1.1653776807 0.9171431135 -0.9047212399 0 0.6506627671 -0.6427760842 -0.656739977 0 -0.3114511522 2.0067947882 -0.9834012203 0 1.5136778243 0.452412777 -0.7193277464 0 1.0604027564 1.7560357631 -0.885368964 0 -4.5479465239 0.5721440482 1.0908841634 0 -4.8360942236 0.461412811 2.5725385616 0 3.5476211009 1.5603435341 1.5884508247 0 -3.9355732524 -0.4982881695 -1.1627376785 0 -2.9353805384 -2.5697877659 -2.2359239313 0 -2.133893414 -1.1550198698 -2.947388901 0 -1.1713414826 -2.5463892482 -2.4244852024 0 -1.6774675074 -2.0282216436 1.2790199451 0 -2.7595703986 -3.0170905246 0.2830584685 0 -1.008514872 -3.112052075 0.048057815 0 1.0453344719 -1.643903304 -0.5391166487 0 -0.6927380791 3.0124251476 -1.1107964505 0 1.7779430979 2.5659452239 -0.935811298 0 -4.3427531978 1.6088102129 0.8050723549 0 -5.3943222515 0.2105049156 0.4927380274 0 -3.987209556 0.8222738564 3.1598008843 0 -5.7119083302 1.0653848106 2.8264975421 0 -5.038518862 -0.5760057592 2.8528254083 0 4.0333151901 1.4457460307 2.5586090463 0 4.0775939695 2.2801612108 0.966078445 0 2.4980782853 1.8247429573 1.7130237459 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6354,-.035,.7883;-2.5317,.9853,-.988;-3.3918,-.2413,.8015;2.9091,.2381,-.6755;2.8459,-1.0062,1.5422;5.0125,-.3502,.4282;-1.8978,-1.3275,-.776;-3.0538,-.3102,-.5441;-.7069,-.3899,-.7488;-2.0453,-1.9352,-2.186;-1.8346,-2.4341,.2793;-1.1654,.9171,-.9047;.6507,-.6428,-.6567;-.3115,2.0068,-.9834;1.5137,.4524,-.7193;1.0604,1.756,-.8854;-4.5479,.5721,1.0909;-4.8361,.4614,2.5725;3.5476,1.5603,1.5885;-3.9356,-.4983,-1.1627;-2.9354,-2.5698,-2.2359;-2.1339,-1.155,-2.9474;-1.1713,-2.5464,-2.4245;-1.6775,-2.0282,1.279;-2.7596,-3.0171,.2831;-1.0085,-3.1121,.0481;1.0453,-1.6439,-.5391;-.6927,3.0124,-1.1108;1.7779,2.5659,-.9358;-4.3428,1.6088,.8051;-5.3943,.2105,.4927;-3.9872,.8223,3.1598;-5.7119,1.0654,2.8265;-5.0385,-.576,2.8528;4.0333,1.4457,2.5586;4.0776,2.2802,.9661;2.4981,1.8247,1.713; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ethofumesate CONF43 octanol Redundant internal coordinates found in file. (old form). 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1684.2079064565 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395270995 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.498447 0.000000 7.030267 2.333839 0.000000 1.656759 5.500770 6.489447 0.000000 1.461206 6.267909 6.327901 2.543744 0.000000 1.457871 7.791313 8.413310 2.447161 2.523044 0.000000 5.893570 2.407520 2.429161 5.056422 5.289581 7.082203 0.000000 6.826211 1.465594 1.389170 5.989525 6.296325 8.124833 1.557325 0.000000 4.620063 2.297465 3.103893 3.670924 4.272139 5.839461 1.515872 2.357134 0.000000 6.687947 3.193958 3.688903 5.617065 6.219865 7.691552 1.542449 2.520647 2.498936 0.000000 5.994721 3.712764 2.739729 5.527706 5.053817 7.158817 1.530432 2.583717 2.550949 2.524108 0.000000 5.178858 1.370558 3.034824 4.137041 5.077101 6.445867 2.364638 2.280904 1.393895 3.248381 3.616729 0.000000 3.371408 3.589977 4.316162 2.424227 3.128324 4.504281 2.641521 3.721089 1.384018 3.358202 3.203399 2.406833 0.000000 4.783885 2.443954 4.210496 3.687156 5.042389 5.991041 3.698260 3.616883 2.440452 4.471246 4.861705 1.386622 2.837710 0.000000 2.648072 4.089168 5.182459 1.412476 3.002815 3.768670 3.848297 4.634032 2.375207 4.529737 4.532163 2.725378 1.395762 2.411832 0.000000 3.555220 3.675286 5.163033 2.401231 4.087922 4.666990 4.274473 4.616541 2.783416 4.996258 5.224468 2.378700 2.444270 1.398025 1.390130 0.000000 8.211445 2.925371 1.442925 7.670691 7.573875 9.627687 3.757336 2.384145 4.366169 4.825772 4.130175 3.942491 5.617451 4.930393 6.327282 6.063065 0.000000 8.671602 4.273437 2.390856 8.401666 7.888489 10.111976 4.800729 3.672254 5.367135 6.014661 4.759396 5.076730 6.461577 5.958633 7.152347 6.957144 1.513470 0.000000 1.786891 6.627743 7.212524 2.698447 2.661176 2.672477 6.601734 7.185104 5.231427 7.599129 6.829227 5.370472 4.276328 4.658989 3.269599 3.513451 8.170822 8.512506 0.000000 7.832068 2.050006 2.054297 6.901402 7.318660 9.089635 2.233790 1.093415 3.256853 2.585512 3.200124 3.121538 4.616327 4.409293 5.549305 5.488049 2.568976 3.960335 8.234391 0.000000 7.664644 3.789346 3.854417 6.669118 7.081095 8.671418 2.179706 2.825261 3.453852 1.094242 2.748876 4.130823 4.366566 5.422078 5.588191 6.041774 4.851779 5.993513 8.585636 2.538351 0.000000 6.963830 2.928911 4.058538 5.703862 6.706466 7.944413 2.190957 2.708451 2.730420 1.093704 3.483830 3.066655 3.641870 4.144347 4.566495 4.788497 5.011826 6.354868 7.760583 2.619604 1.774861 0.000000 6.303510 4.048100 4.544366 5.240450 5.851902 7.155518 2.175019 3.475654 2.770153 1.092826 2.786206 3.782298 3.173069 4.852589 4.371465 5.085314 5.786582 6.888217 7.432195 3.664383 1.774243 1.770831 0.000000 5.695681 3.866614 2.521932 5.476599 4.644825 6.949513 2.182373 2.858310 2.781730 3.485770 1.090378 3.702180 3.329687 4.823475 4.508919 5.147924 3.877750 4.224736 6.346266 3.660863 3.772329 4.339739 3.773673 0.000000 7.074205 4.205589 2.893746 6.606744 6.086877 8.218212 2.172324 2.845746 3.489977 2.788735 1.093330 4.408000 4.260315 5.730326 5.594898 6.224159 4.090657 4.653349 7.901748 3.133317 2.564422 3.780816 3.174086 1.772215 0.000000 5.619844 4.492454 3.806469 5.205271 4.639323 6.635167 2.157412 3.519167 2.852338 2.729678 1.093408 4.143285 3.057276 5.268055 4.433480 5.371218 5.214246 5.813176 6.705406 4.106758 3.037011 3.750887 2.541644 1.771286 1.769305 0.000000 3.325551 4.462018 4.842818 2.652204 2.824973 4.283464 2.969527 4.310679 2.164919 3.514177 3.096524 3.402921 1.082523 3.919930 2.155542 3.417558 6.233182 6.978965 4.588592 5.148862 4.425213 4.018242 3.046760 3.296509 4.127822 2.592013 0.000000 5.623715 2.739699 4.639871 4.567242 5.975764 6.798935 4.516567 4.115266 3.421601 5.240677 5.735947 2.157791 3.920636 1.083006 3.402232 2.168602 5.066064 6.102624 5.232124 4.779517 6.120168 4.776777 5.731951 5.664718 6.524545 6.241144 5.002910 0.000000 3.631463 4.590652 6.133920 2.601189 4.476766 4.563630 5.356822 5.636608 3.866126 6.036627 6.287116 3.373819 3.412409 2.163442 2.140963 1.083218 6.935389 7.777086 3.242668 6.487318 7.090943 5.761466 6.086903 6.160496 7.296914 6.400937 4.291492 2.516790 0.000000 8.145779 2.623698 2.080167 7.527322 7.684933 9.565604 4.135206 2.676594 4.430431 5.175413 4.786686 3.673896 5.669280 4.428140 6.161074 5.663335 1.094746 2.164219 7.929315 2.911689 5.356215 5.157401 6.144394 4.533914 4.917105 5.828958 6.435719 4.354687 6.435037 0.000000 9.037924 3.314754 2.075949 8.385262 8.395398 10.422136 4.025072 2.612306 4.886053 4.795375 4.439701 4.509568 6.212184 5.589385 7.017698 6.778740 1.097686 2.167981 9.109391 2.317528 4.606736 4.932497 5.826167 4.409665 4.171721 5.520184 6.780320 5.703242 7.683114 1.777247 0.000000 8.028922 4.398804 2.654624 7.912663 7.256110 9.477942 4.947545 3.984059 5.244709 6.320802 4.851291 4.948947 6.182412 5.663957 6.741231 6.535572 2.158103 1.093482 7.732242 4.520054 6.459588 6.681485 7.103609 4.122811 4.952117 5.833908 6.714948 5.821366 7.283640 2.507947 3.076922 0.000000 9.630048 4.966954 3.345251 9.341871 8.898129 11.080117 5.766448 4.507626 6.320647 6.897303 5.811027 5.883444 7.452051 6.675816 8.072032 7.753654 2.147195 1.093768 9.355032 4.638366 6.822880 7.146338 7.825246 5.314302 5.643756 6.876963 8.020470 6.669732 8.514959 2.501211 2.505616 1.773353 0.000000 8.932662 4.844996 2.651704 8.733661 8.004158 10.341819 4.857747 3.943222 5.636403 6.016369 4.510049 5.599096 6.684930 6.613068 7.533207 7.523919 2.159478 1.093514 8.937809 4.165006 5.856085 6.512649 6.832824 3.985281 4.213811 5.526227 7.046910 6.890061 8.407721 3.074216 2.513008 1.776139 1.774348 0.000000 2.341976 7.475959 7.814445 3.630685 2.907793 2.953429 7.347699 7.933327 6.064567 8.419767 7.394696 6.269010 5.112996 5.633614 4.252076 4.560205 8.749597 8.923874 1.090980 9.007268 9.363481 8.666860 8.237525 6.805794 8.440281 7.245443 5.298100 6.185030 4.307264 8.559206 9.730056 8.067154 9.756322 9.299044 0.000000 2.363668 7.012692 7.885202 2.868841 3.556597 2.842885 7.194121 7.736121 5.741271 8.074366 7.592799 5.731183 4.787584 4.810293 3.571404 3.578548 8.793910 9.238095 1.089200 8.744283 9.108053 8.105447 7.895748 7.195890 8.676071 7.469085 5.182518 5.254112 2.997874 8.448602 9.706942 8.484039 10.038486 9.737608 1.798433 0.000000 2.367957 5.770520 6.307915 2.896819 2.857364 3.564182 5.954471 6.362086 4.608441 7.069829 6.242270 4.593173 3.888107 3.898372 2.961194 2.970400 7.183490 7.509162 1.089480 7.420131 8.026740 7.214818 7.049143 5.698147 7.289103 6.280147 4.383390 4.423331 2.843291 6.904200 8.147690 6.719901 8.319876 7.991435 1.793211 1.805603 0.000000 C13H18O5S C1 1 C1 1 C1 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7287,-.2813,-.5899;-2.42,-.053,1.5009;-3.2945,-.5961,-.5936;2.9742,.5652,.618;2.9071,-.2305,-1.7972;5.0727,.2832,-.6089;-1.9178,1.3914,-.3586;-3.0037,.4615,.2589;-.6733,.8142,.2863;-2.1453,2.829,.1519;-1.8872,1.3657,-1.8885;-1.0582,.0181,1.3638;.6692,1.0028,.0076;-.1441,-.6051,2.1998;1.5932,.3646,.8365;1.2129,-.4213,1.9182;-4.3908,-1.4307,-.1651;-4.6383,-2.4639,-1.2429;3.7607,-1.9515,.0443;-3.9141,.9876,.5589;-3.0725,3.2376,-.2614;-2.2114,2.8571,1.2433;-1.317,3.472,-.156;-1.6749,.3666,-2.27;-2.8444,1.6978,-2.2993;-1.1103,2.0454,-2.2493;1.0074,1.6166,-.8175;-.469,-1.2139,3.0345;1.9752,-.8852,2.5323;-4.1337,-1.9068,.7865;-5.2755,-.8003,-.0074;-3.7515,-3.0856,-1.3939;-5.4684,-3.1135,-.9508;-4.8929,-1.983,-2.1915;4.269,-2.5571,-.7075;4.3125,-1.9459,.9834;2.7331,-2.2879,.178; 0.6509257 0.1715710 0.1680989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.47D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.88D-07 NBFU= 532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.80005827848 -1280.80005828 1 1.276678273832e+03 -6.376203500293e+03 2.134552961806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8303 256.68 0.0728 0.000 75 78 -0.25083 76 77 0.65192 -1280.62254966 2 Singlet-A 5.2191 237.56 0.2076 0.000 75 77 0.15956 76 78 0.67681 3 Singlet-A 5.6945 217.73 0.0066 0.000 75 77 -0.12599 76 79 0.67844 4 Singlet-A 5.9749 207.51 0.0447 0.000 75 77 -0.24484 76 80 0.56405 76 81 0.29745 76 83 -0.10838 5 Singlet-A 6.1096 202.93 0.1934 0.000 75 77 -0.22326 75 78 0.52843 76 77 0.19134 76 80 -0.13644 76 81 0.27248 6 Singlet-A 6.1348 202.10 0.2409 0.000 75 77 -0.10439 75 78 -0.33159 76 77 -0.11172 76 80 -0.33538 76 81 0.42991 76 82 -0.21250 7 Singlet-A 6.2431 198.59 0.1339 0.000 74 77 -0.12730 75 77 0.29875 76 81 0.35023 76 82 0.48066 8 Singlet-A 6.3107 196.47 0.2177 0.000 74 77 0.31412 75 77 -0.37058 75 78 -0.11197 76 78 0.10684 76 80 -0.15537 76 81 -0.10472 76 82 0.37685 76 83 -0.18861 9 Singlet-A 6.4112 193.39 0.0202 0.000 74 77 0.47619 75 77 0.15353 76 83 0.45797 10 Singlet-A 6.4390 192.55 0.1642 0.000 74 77 -0.37713 75 77 -0.23832 76 82 0.19548 76 83 0.44314 76 85 0.13431 76 86 0.11574 PT28009.800S 2022-11-14T23:02:07.000 -89.09606 -19.19230 -19.15939 -19.14582 -19.14507 -19.14053 -10.27889 -10.24440 -10.23720 -10.21663 -10.21646 -10.20010 -10.18919 -10.18876 -10.18629 -10.18475 -10.16077 -10.15736 -10.15687 -8.15740 -6.12133 -6.11949 -6.11744 -1.16635 -1.09696 -1.06679 -1.03895 -1.03604 -0.87242 -0.82868 -0.79500 -0.76771 -0.75863 -0.74548 -0.69086 -0.68171 -0.66817 -0.63713 -0.61668 -0.59233 -0.57498 -0.55468 -0.52977 -0.52149 -0.51621 -0.50771 -0.50443 -0.47558 -0.46752 -0.45641 -0.44969 -0.44726 -0.44510 -0.43990 -0.43401 -0.41858 -0.41117 -0.40357 -0.39420 -0.39014 -0.38748 -0.38015 -0.37265 -0.36154 -0.36089 -0.35308 -0.35050 -0.34833 -0.34553 -0.33698 -0.33056 -0.32672 -0.31683 -0.28754 -0.26584 -0.23327 -0.02712 -0.02201 0.00032 0.01084 0.01730 0.02132 0.02333 0.03025 0.03256 0.03802 0.04239 0.04414 0.05119 0.05220 0.05309 0.05729 0.06111 0.06510 0.07056 0.07224 0.07705 0.07983 0.08322 0.08551 0.09072 0.09262 0.09567 0.10324 0.10443 0.10627 0.11033 0.11694 0.11965 0.12306 0.12425 0.13031 0.13215 0.13422 0.14067 0.14276 0.14409 0.15179 0.15346 0.15730 0.16152 0.16263 0.17167 0.17309 0.17398 0.17796 0.18526 0.19051 0.19385 0.19594 0.20026 0.20438 0.20547 0.20678 0.21043 0.21320 0.21344 0.21737 0.21841 0.22076 0.22540 0.22997 0.23112 0.23722 0.23766 0.24295 0.24683 0.24875 0.25378 0.25526 0.25837 0.26409 0.26638 0.26748 0.27395 0.27679 0.27857 0.28386 0.28918 0.29439 0.29976 0.30395 0.30842 0.31109 0.31676 0.32376 0.32551 0.32696 0.32955 0.33272 0.33775 0.34100 0.34864 0.35076 0.35768 0.36478 0.36771 0.37246 0.37768 0.38340 0.39440 0.39555 0.40365 0.40550 0.41110 0.42008 0.42550 0.43173 0.43200 0.44650 0.45656 0.46139 0.47032 0.47580 0.49029 0.49279 0.50454 0.50707 0.51418 0.51890 0.53439 0.53718 0.53993 0.55398 0.56136 0.57057 0.57512 0.58821 0.59477 0.60270 0.60829 0.61468 0.61746 0.62678 0.63257 0.63839 0.64655 0.65138 0.65420 0.65532 0.66519 0.67341 0.67666 0.68122 0.68410 0.68761 0.69085 0.69952 0.70453 0.70775 0.71060 0.72117 0.72868 0.73468 0.73937 0.74411 0.74760 0.75680 0.76494 0.77254 0.78045 0.79265 0.80685 0.81220 0.81429 0.83092 0.84515 0.84646 0.86018 0.87154 0.88785 0.89995 0.90518 0.91043 0.91323 0.92978 0.94491 0.94676 0.97084 0.97875 0.98801 1.00126 1.00635 1.01674 1.02998 1.04762 1.05896 1.06286 1.07811 1.08638 1.08845 1.09645 1.10602 1.11347 1.12510 1.13658 1.13767 1.15094 1.16280 1.16961 1.17440 1.18210 1.19556 1.20883 1.22514 1.25055 1.26843 1.27499 1.28054 1.29093 1.29677 1.30335 1.30976 1.33544 1.34474 1.35218 1.37215 1.40903 1.41813 1.43305 1.46149 1.46423 1.46829 1.47675 1.48902 1.49200 1.51266 1.52414 1.52701 1.53999 1.54147 1.54637 1.54999 1.56257 1.57078 1.57599 1.58928 1.59014 1.60250 1.60597 1.61211 1.61607 1.61978 1.63013 1.64028 1.64361 1.65315 1.66562 1.67182 1.67851 1.68891 1.69087 1.69910 1.71043 1.71348 1.72729 1.73301 1.73537 1.74259 1.75813 1.77001 1.78962 1.79815 1.81054 1.81276 1.82822 1.83925 1.84215 1.85564 1.85938 1.87207 1.88936 1.89944 1.91406 1.93402 1.94301 1.94990 1.96044 1.97008 1.98433 1.99131 1.99939 2.00754 2.01757 2.02327 2.03149 2.04950 2.07958 2.09644 2.10239 2.12184 2.13197 2.15953 2.16674 2.17656 2.18269 2.19444 2.19639 2.21085 2.21777 2.24042 2.25734 2.26820 2.29714 2.31983 2.36066 2.38609 2.39931 2.41431 2.45820 2.46310 2.47341 2.47466 2.48944 2.49760 2.51299 2.51524 2.52255 2.53837 2.54162 2.55575 2.56081 2.56431 2.57492 2.58606 2.60071 2.60423 2.61502 2.62839 2.63864 2.65036 2.65688 2.67533 2.67755 2.68559 2.70402 2.71880 2.73366 2.74194 2.74584 2.77157 2.78250 2.78796 2.79733 2.80019 2.81563 2.82243 2.82667 2.83343 2.83893 2.86481 2.87174 2.88816 2.89379 2.90315 2.91095 2.91714 2.93074 2.93986 2.95470 2.96523 2.97317 2.97543 3.00693 3.01942 3.02798 3.06129 3.07412 3.10072 3.12304 3.14219 3.15571 3.18997 3.19409 3.21475 3.23577 3.24782 3.26445 3.27440 3.29892 3.32197 3.34746 3.35083 3.39819 3.43358 3.46418 3.52584 3.54971 3.58390 3.62228 3.64571 3.68716 3.72748 3.74619 3.79154 3.80179 3.81448 3.81984 3.82091 3.82275 3.84581 3.86079 3.95671 4.04322 4.06438 4.10532 4.15339 4.20025 4.20845 4.24963 4.30973 4.33010 4.40891 4.84669 4.99600 5.01871 5.01995 5.03884 5.08977 5.10971 5.12521 5.13093 5.16179 5.28657 5.36925 5.44819 5.57916 5.70838 5.81637 8.14146 17.28883 17.35515 17.45978 23.58312 23.77896 23.85356 23.87498 23.90443 23.93050 23.97034 23.97976 23.99160 23.99812 24.06416 24.11000 24.18941 49.84435 49.87927 49.91043 49.96671 49.97714 189.25328 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 S O O O O O 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 H H H H H H 0.554098 -0.120299 -0.077827 -0.178524 -0.303921 -0.223637 0.893488 -0.563070 0.847212 -0.599478 -0.620384 -0.857055 -0.041562 -0.441984 -0.606887 0.352337 -0.029082 -0.536081 -0.695998 0.196201 0.162193 0.158992 0.162479 0.175785 0.167897 0.161177 0.165201 0.165062 0.168608 0.168663 0.157019 0.154287 0.160616 0.150266 0.256508 0.255135 0.262566 -0.00000 -5.5866 -3.5838 2.8504 7.2235 -126.4967 -107.4326 -126.1092 -20.0467 12.0311 -5.3732 -6.4838 12.5803 -6.0964 -20.0467 12.0311 -5.3732 -195.6166 -22.1849 13.7994 16.9506 -93.6202 31.1889 4.1829 -11.2372 -6.0141 -3.0887 -6943.6423 -1304.4094 -1092.6910 -274.7658 153.7787 -43.1424 -4.3174 35.2450 -35.1881 -1136.2328 -1341.3843 -393.3521 2.2607 -16.0331 -18.0381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum ethofumesate CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.8000583 RMSD=3.461e-09 PG=C01 [X(C13H18O5S1)] 0 3.6354317477 -0.034965296 0.7882890288 0 -2.5317017003 0.9853366984 -0.9880156403 0 -3.391795488 -0.2412599845 0.8015379917 0 2.9091118783 0.2380938386 -0.6755234997 0 2.8458785803 -1.0062258533 1.542200815 0 5.012522291 -0.3501612163 0.4282062192 0 -1.897771027 -1.3275293056 -0.7760343696 0 -3.0538196584 -0.3101640091 -0.5441286331 0 -0.7069461085 -0.3899455729 -0.7488261325 0 -2.0453348234 -1.9352043436 -2.1860365496 0 -1.8346379572 -2.434117734 0.2792853721 0 -1.1653776807 0.9171431135 -0.9047212399 0 0.6506627671 -0.6427760842 -0.656739977 0 -0.3114511522 2.0067947882 -0.9834012203 0 1.5136778243 0.452412777 -0.7193277464 0 1.0604027564 1.7560357631 -0.885368964 0 -4.5479465239 0.5721440482 1.0908841634 0 -4.8360942236 0.461412811 2.5725385616 0 3.5476211009 1.5603435341 1.5884508247 0 -3.9355732524 -0.4982881695 -1.1627376785 0 -2.9353805384 -2.5697877659 -2.2359239313 0 -2.133893414 -1.1550198698 -2.947388901 0 -1.1713414826 -2.5463892482 -2.4244852024 0 -1.6774675074 -2.0282216436 1.2790199451 0 -2.7595703986 -3.0170905246 0.2830584685 0 -1.008514872 -3.112052075 0.048057815 0 1.0453344719 -1.643903304 -0.5391166487 0 -0.6927380791 3.0124251476 -1.1107964505 0 1.7779430979 2.5659452239 -0.935811298 0 -4.3427531978 1.6088102129 0.8050723549 0 -5.3943222515 0.2105049156 0.4927380274 0 -3.987209556 0.8222738564 3.1598008843 0 -5.7119083302 1.0653848106 2.8264975421 0 -5.038518862 -0.5760057592 2.8528254083 0 4.0333151901 1.4457460307 2.5586090463 0 4.0775939695 2.2801612108 0.966078445 0 2.4980782853 1.8247429573 1.7130237459 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6354,-.035,.7883;-2.5317,.9853,-.988;-3.3918,-.2413,.8015;2.9091,.2381,-.6755;2.8459,-1.0062,1.5422;5.0125,-.3502,.4282;-1.8978,-1.3275,-.776;-3.0538,-.3102,-.5441;-.7069,-.3899,-.7488;-2.0453,-1.9352,-2.186;-1.8346,-2.4341,.2793;-1.1654,.9171,-.9047;.6507,-.6428,-.6567;-.3115,2.0068,-.9834;1.5137,.4524,-.7193;1.0604,1.756,-.8854;-4.5479,.5721,1.0909;-4.8361,.4614,2.5725;3.5476,1.5603,1.5885;-3.9356,-.4983,-1.1627;-2.9354,-2.5698,-2.2359;-2.1339,-1.155,-2.9474;-1.1713,-2.5464,-2.4245;-1.6775,-2.0282,1.279;-2.7596,-3.0171,.2831;-1.0085,-3.1121,.0481;1.0453,-1.6439,-.5391;-.6927,3.0124,-1.1108;1.7779,2.5659,-.9358;-4.3428,1.6088,.8051;-5.3943,.2105,.4927;-3.9872,.8223,3.1598;-5.7119,1.0654,2.8265;-5.0385,-.576,2.8528;4.0333,1.4457,2.5586;4.0776,2.2802,.9661;2.4981,1.8247,1.713; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ethofumesate CONF43 octanol Redundant internal coordinates found in file. (old form). 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1025 A 911 A 911 1314 1025 76 76 1684.2079064565 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395270995 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.498447 0.000000 7.030267 2.333839 0.000000 1.656759 5.500770 6.489447 0.000000 1.461206 6.267909 6.327901 2.543744 0.000000 1.457871 7.791313 8.413310 2.447161 2.523044 0.000000 5.893570 2.407520 2.429161 5.056422 5.289581 7.082203 0.000000 6.826211 1.465594 1.389170 5.989525 6.296325 8.124833 1.557325 0.000000 4.620063 2.297465 3.103893 3.670924 4.272139 5.839461 1.515872 2.357134 0.000000 6.687947 3.193958 3.688903 5.617065 6.219865 7.691552 1.542449 2.520647 2.498936 0.000000 5.994721 3.712764 2.739729 5.527706 5.053817 7.158817 1.530432 2.583717 2.550949 2.524108 0.000000 5.178858 1.370558 3.034824 4.137041 5.077101 6.445867 2.364638 2.280904 1.393895 3.248381 3.616729 0.000000 3.371408 3.589977 4.316162 2.424227 3.128324 4.504281 2.641521 3.721089 1.384018 3.358202 3.203399 2.406833 0.000000 4.783885 2.443954 4.210496 3.687156 5.042389 5.991041 3.698260 3.616883 2.440452 4.471246 4.861705 1.386622 2.837710 0.000000 2.648072 4.089168 5.182459 1.412476 3.002815 3.768670 3.848297 4.634032 2.375207 4.529737 4.532163 2.725378 1.395762 2.411832 0.000000 3.555220 3.675286 5.163033 2.401231 4.087922 4.666990 4.274473 4.616541 2.783416 4.996258 5.224468 2.378700 2.444270 1.398025 1.390130 0.000000 8.211445 2.925371 1.442925 7.670691 7.573875 9.627687 3.757336 2.384145 4.366169 4.825772 4.130175 3.942491 5.617451 4.930393 6.327282 6.063065 0.000000 8.671602 4.273437 2.390856 8.401666 7.888489 10.111976 4.800729 3.672254 5.367135 6.014661 4.759396 5.076730 6.461577 5.958633 7.152347 6.957144 1.513470 0.000000 1.786891 6.627743 7.212524 2.698447 2.661176 2.672477 6.601734 7.185104 5.231427 7.599129 6.829227 5.370472 4.276328 4.658989 3.269599 3.513451 8.170822 8.512506 0.000000 7.832068 2.050006 2.054297 6.901402 7.318660 9.089635 2.233790 1.093415 3.256853 2.585512 3.200124 3.121538 4.616327 4.409293 5.549305 5.488049 2.568976 3.960335 8.234391 0.000000 7.664644 3.789346 3.854417 6.669118 7.081095 8.671418 2.179706 2.825261 3.453852 1.094242 2.748876 4.130823 4.366566 5.422078 5.588191 6.041774 4.851779 5.993513 8.585636 2.538351 0.000000 6.963830 2.928911 4.058538 5.703862 6.706466 7.944413 2.190957 2.708451 2.730420 1.093704 3.483830 3.066655 3.641870 4.144347 4.566495 4.788497 5.011826 6.354868 7.760583 2.619604 1.774861 0.000000 6.303510 4.048100 4.544366 5.240450 5.851902 7.155518 2.175019 3.475654 2.770153 1.092826 2.786206 3.782298 3.173069 4.852589 4.371465 5.085314 5.786582 6.888217 7.432195 3.664383 1.774243 1.770831 0.000000 5.695681 3.866614 2.521932 5.476599 4.644825 6.949513 2.182373 2.858310 2.781730 3.485770 1.090378 3.702180 3.329687 4.823475 4.508919 5.147924 3.877750 4.224736 6.346266 3.660863 3.772329 4.339739 3.773673 0.000000 7.074205 4.205589 2.893746 6.606744 6.086877 8.218212 2.172324 2.845746 3.489977 2.788735 1.093330 4.408000 4.260315 5.730326 5.594898 6.224159 4.090657 4.653349 7.901748 3.133317 2.564422 3.780816 3.174086 1.772215 0.000000 5.619844 4.492454 3.806469 5.205271 4.639323 6.635167 2.157412 3.519167 2.852338 2.729678 1.093408 4.143285 3.057276 5.268055 4.433480 5.371218 5.214246 5.813176 6.705406 4.106758 3.037011 3.750887 2.541644 1.771286 1.769305 0.000000 3.325551 4.462018 4.842818 2.652204 2.824973 4.283464 2.969527 4.310679 2.164919 3.514177 3.096524 3.402921 1.082523 3.919930 2.155542 3.417558 6.233182 6.978965 4.588592 5.148862 4.425213 4.018242 3.046760 3.296509 4.127822 2.592013 0.000000 5.623715 2.739699 4.639871 4.567242 5.975764 6.798935 4.516567 4.115266 3.421601 5.240677 5.735947 2.157791 3.920636 1.083006 3.402232 2.168602 5.066064 6.102624 5.232124 4.779517 6.120168 4.776777 5.731951 5.664718 6.524545 6.241144 5.002910 0.000000 3.631463 4.590652 6.133920 2.601189 4.476766 4.563630 5.356822 5.636608 3.866126 6.036627 6.287116 3.373819 3.412409 2.163442 2.140963 1.083218 6.935389 7.777086 3.242668 6.487318 7.090943 5.761466 6.086903 6.160496 7.296914 6.400937 4.291492 2.516790 0.000000 8.145779 2.623698 2.080167 7.527322 7.684933 9.565604 4.135206 2.676594 4.430431 5.175413 4.786686 3.673896 5.669280 4.428140 6.161074 5.663335 1.094746 2.164219 7.929315 2.911689 5.356215 5.157401 6.144394 4.533914 4.917105 5.828958 6.435719 4.354687 6.435037 0.000000 9.037924 3.314754 2.075949 8.385262 8.395398 10.422136 4.025072 2.612306 4.886053 4.795375 4.439701 4.509568 6.212184 5.589385 7.017698 6.778740 1.097686 2.167981 9.109391 2.317528 4.606736 4.932497 5.826167 4.409665 4.171721 5.520184 6.780320 5.703242 7.683114 1.777247 0.000000 8.028922 4.398804 2.654624 7.912663 7.256110 9.477942 4.947545 3.984059 5.244709 6.320802 4.851291 4.948947 6.182412 5.663957 6.741231 6.535572 2.158103 1.093482 7.732242 4.520054 6.459588 6.681485 7.103609 4.122811 4.952117 5.833908 6.714948 5.821366 7.283640 2.507947 3.076922 0.000000 9.630048 4.966954 3.345251 9.341871 8.898129 11.080117 5.766448 4.507626 6.320647 6.897303 5.811027 5.883444 7.452051 6.675816 8.072032 7.753654 2.147195 1.093768 9.355032 4.638366 6.822880 7.146338 7.825246 5.314302 5.643756 6.876963 8.020470 6.669732 8.514959 2.501211 2.505616 1.773353 0.000000 8.932662 4.844996 2.651704 8.733661 8.004158 10.341819 4.857747 3.943222 5.636403 6.016369 4.510049 5.599096 6.684930 6.613068 7.533207 7.523919 2.159478 1.093514 8.937809 4.165006 5.856085 6.512649 6.832824 3.985281 4.213811 5.526227 7.046910 6.890061 8.407721 3.074216 2.513008 1.776139 1.774348 0.000000 2.341976 7.475959 7.814445 3.630685 2.907793 2.953429 7.347699 7.933327 6.064567 8.419767 7.394696 6.269010 5.112996 5.633614 4.252076 4.560205 8.749597 8.923874 1.090980 9.007268 9.363481 8.666860 8.237525 6.805794 8.440281 7.245443 5.298100 6.185030 4.307264 8.559206 9.730056 8.067154 9.756322 9.299044 0.000000 2.363668 7.012692 7.885202 2.868841 3.556597 2.842885 7.194121 7.736121 5.741271 8.074366 7.592799 5.731183 4.787584 4.810293 3.571404 3.578548 8.793910 9.238095 1.089200 8.744283 9.108053 8.105447 7.895748 7.195890 8.676071 7.469085 5.182518 5.254112 2.997874 8.448602 9.706942 8.484039 10.038486 9.737608 1.798433 0.000000 2.367957 5.770520 6.307915 2.896819 2.857364 3.564182 5.954471 6.362086 4.608441 7.069829 6.242270 4.593173 3.888107 3.898372 2.961194 2.970400 7.183490 7.509162 1.089480 7.420131 8.026740 7.214818 7.049143 5.698147 7.289103 6.280147 4.383390 4.423331 2.843291 6.904200 8.147690 6.719901 8.319876 7.991435 1.793211 1.805603 0.000000 C13H18O5S C1 1 C1 1 C1 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7287,-.2813,-.5899;-2.42,-.053,1.5009;-3.2945,-.5961,-.5936;2.9742,.5652,.618;2.9071,-.2305,-1.7972;5.0727,.2832,-.6089;-1.9178,1.3914,-.3586;-3.0037,.4615,.2589;-.6733,.8142,.2863;-2.1453,2.829,.1519;-1.8872,1.3657,-1.8885;-1.0582,.0181,1.3638;.6692,1.0028,.0076;-.1441,-.6051,2.1998;1.5932,.3646,.8365;1.2129,-.4213,1.9182;-4.3908,-1.4307,-.1651;-4.6383,-2.4639,-1.2429;3.7607,-1.9515,.0443;-3.9141,.9876,.5589;-3.0725,3.2376,-.2614;-2.2114,2.8571,1.2433;-1.317,3.472,-.156;-1.6749,.3666,-2.27;-2.8444,1.6978,-2.2993;-1.1103,2.0454,-2.2493;1.0074,1.6166,-.8175;-.469,-1.2139,3.0345;1.9752,-.8852,2.5323;-4.1337,-1.9068,.7865;-5.2755,-.8003,-.0074;-3.7515,-3.0856,-1.3939;-5.4684,-3.1135,-.9508;-4.8929,-1.983,-2.1915;4.269,-2.5571,-.7075;4.3125,-1.9459,.9834;2.7331,-2.2879,.178; 0.6509257 0.1715710 0.1680989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 911 RedAO= T EigKep= 1.69D-06 NBF= 911 NBsUse= 907 1.00D-06 EigRej= 9.54D-07 NBFU= 907 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1000 1000 1000 1000 1000 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.80487305826 -1280.85877677204 -0.053903713786 -1280.90853412760 -0.049757355558 -1280.91435773848 -0.005823610881 -1280.91450790984 -0.000150171357 -1280.91452061107 -0.000012701229 -1280.91452266089 -0.000002049824 -1280.91452281346 -0.000000152565 -1280.91452282647 -0.000000013014 -1280.91452282670 -0.000000000231 -1280.91452282703 -0.000000000330 -1280.91452282716 -0.000000000127 -1280.91452283 12 1.276244283974e+03 -6.376609785058e+03 2.135278771880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244597457 LenY= 4243545807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT26163.500S 2022-11-14T23:20:23.000 -89.07559 -19.19105 -19.15813 -19.14262 -19.14261 -19.13987 -10.27620 -10.24156 -10.23422 -10.21477 -10.21111 -10.19800 -10.18657 -10.18613 -10.18400 -10.18239 -10.15933 -10.15598 -10.15547 -8.13044 -6.09532 -6.09228 -6.09158 -1.15155 -1.09293 -1.05847 -1.03264 -1.02707 -0.86914 -0.82644 -0.78772 -0.76551 -0.75543 -0.74273 -0.68973 -0.67946 -0.66280 -0.63434 -0.61459 -0.58908 -0.57213 -0.54871 -0.52682 -0.51906 -0.50985 -0.50475 -0.49910 -0.47223 -0.46613 -0.45474 -0.44776 -0.44544 -0.44262 -0.43750 -0.43246 -0.41721 -0.40927 -0.40279 -0.39264 -0.38920 -0.38625 -0.37956 -0.37123 -0.36073 -0.35966 -0.35198 -0.34990 -0.34711 -0.34429 -0.33566 -0.32946 -0.32572 -0.31551 -0.28705 -0.26481 -0.23166 -0.02653 -0.01859 0.00037 0.01030 0.01789 0.02170 0.02298 0.02912 0.03234 0.03693 0.04155 0.04388 0.05059 0.05154 0.05412 0.05723 0.06035 0.06481 0.06926 0.07107 0.07642 0.07821 0.08225 0.08442 0.08901 0.09171 0.09429 0.10081 0.10334 0.10440 0.10834 0.11466 0.11806 0.12074 0.12250 0.12875 0.12936 0.13191 0.13862 0.14022 0.14167 0.14846 0.15166 0.15458 0.15846 0.15992 0.16813 0.17069 0.17105 0.17514 0.18073 0.18896 0.18938 0.19239 0.19534 0.19938 0.19988 0.20216 0.20429 0.20742 0.20781 0.20872 0.21328 0.21751 0.22098 0.22392 0.22651 0.23036 0.23167 0.23496 0.24046 0.24451 0.24739 0.24893 0.25354 0.25546 0.25971 0.26144 0.26630 0.26885 0.27448 0.27702 0.28008 0.28622 0.28777 0.29147 0.29676 0.30067 0.30360 0.30743 0.31041 0.31526 0.31727 0.32222 0.32290 0.32543 0.32956 0.33410 0.33937 0.34202 0.34430 0.34741 0.34772 0.35335 0.36015 0.36898 0.37018 0.37448 0.37558 0.38037 0.38327 0.38700 0.39492 0.39709 0.40152 0.40622 0.41219 0.41299 0.41783 0.42066 0.42364 0.42795 0.43067 0.43648 0.44760 0.44850 0.45195 0.45455 0.46129 0.46875 0.47376 0.48112 0.48960 0.49112 0.49568 0.50292 0.50553 0.51097 0.51503 0.52107 0.52580 0.52947 0.53217 0.54118 0.54470 0.55130 0.55564 0.56181 0.56276 0.56737 0.57206 0.57209 0.57761 0.57957 0.58295 0.58668 0.59297 0.60017 0.60670 0.60964 0.61152 0.61605 0.62083 0.62160 0.62898 0.63825 0.64264 0.64673 0.65300 0.65755 0.65985 0.67237 0.67501 0.68004 0.68300 0.68602 0.69469 0.69546 0.70667 0.70897 0.71435 0.71761 0.72484 0.72667 0.72907 0.72945 0.73568 0.74821 0.75176 0.76214 0.76262 0.76513 0.77828 0.78309 0.78478 0.79131 0.79585 0.80910 0.81880 0.82314 0.82763 0.83399 0.83960 0.84464 0.85038 0.85498 0.86185 0.86773 0.87292 0.88108 0.88573 0.89008 0.89492 0.90434 0.90589 0.91407 0.91764 0.92447 0.93240 0.93621 0.93967 0.94108 0.94690 0.95842 0.96155 0.96483 0.97853 0.98278 0.99262 0.99582 0.99972 1.00566 1.00823 1.01311 1.02069 1.02344 1.02610 1.04157 1.04510 1.04664 1.05633 1.06035 1.06453 1.07328 1.07905 1.08756 1.08908 1.09229 1.09904 1.10508 1.11117 1.12004 1.12708 1.12976 1.13153 1.13544 1.14137 1.14424 1.14897 1.15268 1.16032 1.16278 1.16783 1.17151 1.17243 1.17922 1.18526 1.19765 1.19933 1.20251 1.20585 1.21050 1.22155 1.22509 1.23159 1.23979 1.24537 1.25089 1.25848 1.26279 1.26808 1.27225 1.27859 1.28788 1.29059 1.29296 1.29924 1.30398 1.30831 1.31522 1.31719 1.32248 1.32930 1.34100 1.34406 1.35197 1.35296 1.35431 1.35908 1.36504 1.37083 1.37741 1.38743 1.39532 1.40359 1.40562 1.41034 1.41576 1.42700 1.42984 1.43145 1.43725 1.45014 1.45579 1.46078 1.46417 1.47375 1.47847 1.48132 1.49237 1.49542 1.49829 1.50588 1.51374 1.52045 1.52486 1.52932 1.53847 1.54425 1.55561 1.56150 1.56759 1.57026 1.57856 1.58802 1.58981 1.59960 1.60895 1.62026 1.62402 1.63292 1.64231 1.64799 1.65518 1.66817 1.67548 1.68960 1.70096 1.71370 1.72337 1.72972 1.74084 1.75431 1.76279 1.77575 1.78032 1.78363 1.79323 1.81128 1.82299 1.82922 1.85005 1.85577 1.86561 1.88351 1.89153 1.90706 1.91311 1.91870 1.92384 1.93103 1.93938 1.95761 1.97356 1.98381 1.98969 1.99195 2.00783 2.01336 2.02882 2.03127 2.04603 2.05228 2.06653 2.08523 2.09560 2.10665 2.11352 2.11768 2.13022 2.13992 2.14537 2.15162 2.16315 2.16495 2.17203 2.17871 2.18456 2.19493 2.20228 2.20459 2.21566 2.21972 2.22928 2.23318 2.24361 2.26166 2.27182 2.27815 2.28577 2.28966 2.30797 2.32263 2.33087 2.35489 2.35875 2.37769 2.39825 2.40950 2.42333 2.42694 2.45163 2.46441 2.47571 2.48964 2.50780 2.51426 2.53216 2.55792 2.57382 2.60782 2.61706 2.62932 2.66693 2.67868 2.68202 2.70910 2.72866 2.74032 2.77110 2.79569 2.80268 2.81663 2.82323 2.83432 2.83930 2.85154 2.86261 2.86864 2.87821 2.88276 2.89445 2.90386 2.91189 2.92478 2.92880 2.94105 2.94963 2.95468 2.96020 2.97165 2.97548 2.99129 2.99466 3.01057 3.01419 3.02234 3.03133 3.04546 3.05165 3.06261 3.07697 3.08861 3.10128 3.10578 3.11374 3.12337 3.13410 3.14550 3.15125 3.15340 3.16136 3.17691 3.18264 3.19236 3.19768 3.20630 3.21851 3.22734 3.23735 3.24735 3.26287 3.26536 3.27067 3.28200 3.28987 3.29827 3.31119 3.31448 3.32468 3.33496 3.34176 3.34862 3.35378 3.35973 3.36704 3.37291 3.38240 3.39190 3.40308 3.42201 3.42234 3.43451 3.44655 3.46202 3.46473 3.46935 3.47900 3.48576 3.49376 3.50304 3.52025 3.52263 3.52994 3.54053 3.54573 3.56153 3.56733 3.57616 3.57802 3.58458 3.59857 3.60702 3.61842 3.63448 3.63648 3.64863 3.66422 3.67054 3.68248 3.68714 3.68977 3.69595 3.70790 3.71950 3.72498 3.74245 3.74704 3.77461 3.78153 3.79215 3.80150 3.80601 3.82214 3.85033 3.85934 3.86992 3.88000 3.89118 3.90549 3.91453 3.92097 3.93842 3.95326 3.96088 3.96549 3.97294 3.99123 4.00202 4.00767 4.02995 4.05880 4.07245 4.10020 4.10946 4.12523 4.14338 4.14712 4.20337 4.21838 4.23480 4.25039 4.25983 4.28948 4.29149 4.30062 4.31684 4.31897 4.32372 4.33322 4.34179 4.34871 4.35706 4.36557 4.36938 4.37992 4.38657 4.39262 4.40118 4.40695 4.41695 4.42258 4.42710 4.43745 4.44378 4.45977 4.46493 4.47997 4.49201 4.50251 4.51542 4.52009 4.53549 4.54500 4.55428 4.56274 4.56719 4.57782 4.59570 4.60530 4.61068 4.61947 4.62522 4.64096 4.64370 4.65220 4.66498 4.67415 4.68378 4.71235 4.73826 4.74365 4.77833 4.80249 4.80622 4.82020 4.84903 4.86118 4.93670 4.94183 4.96072 4.98809 5.01009 5.02290 5.02922 5.03516 5.04278 5.05211 5.06411 5.10651 5.11226 5.12382 5.16974 5.19833 5.20830 5.23460 5.24566 5.26639 5.28032 5.30670 5.31650 5.32331 5.35328 5.37011 5.40150 5.40760 5.43600 5.44483 5.46474 5.47529 5.49128 5.50873 5.51467 5.52181 5.53615 5.54910 5.58146 5.60490 5.63638 5.63969 5.65936 5.66322 5.69574 5.70468 5.71242 5.71731 5.72292 5.75369 5.76122 5.79044 5.80491 5.81483 5.83718 5.85677 5.86892 5.88378 5.88915 5.89163 5.91392 5.94017 5.96873 5.97035 5.99136 5.99553 6.05262 6.06864 6.12151 6.19697 6.24889 6.39367 6.45778 6.47518 6.53121 6.63661 6.68199 6.70251 6.73859 6.88036 7.12108 7.16858 7.19703 7.21227 7.21625 7.22053 7.23370 7.25675 7.27601 7.28584 7.30852 7.32728 7.33424 7.35170 7.38201 7.40083 7.43354 7.44444 7.45857 7.46911 7.47709 7.51850 7.52377 7.53352 7.56806 7.57855 7.63922 7.67937 7.69392 7.70747 7.73698 7.74860 7.77348 7.80691 7.81520 7.83323 7.84374 7.84801 7.86782 7.88306 7.92978 7.97171 7.97304 8.02895 8.03015 8.08209 8.10999 8.15999 8.19078 8.20164 8.24207 8.25144 8.30119 8.31341 8.33070 8.39598 8.42157 8.46869 8.51244 8.60342 8.61984 8.75644 8.82174 9.06183 9.19757 9.40108 14.31428 14.32118 14.34338 14.38497 14.40242 14.40815 14.41710 14.44660 14.45249 14.47092 14.49793 14.50830 14.52005 14.54939 14.55842 14.57999 14.60249 14.62744 14.65018 14.75554 14.92920 14.97034 14.99171 15.14062 15.21701 17.76509 17.88393 18.07341 24.10668 24.16751 24.26365 24.35829 24.42006 24.42694 24.51479 24.56965 24.98029 25.02287 25.41690 25.44053 25.82508 50.03010 50.14590 50.20497 50.29490 50.32180 190.19586 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 S O O O O O 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 H H H H H H 0.796281 -0.861459 -0.591247 -0.689024 -0.518457 -0.499198 -0.349444 0.694887 1.089249 -0.501322 -0.321223 0.008209 -0.278947 -0.264370 0.248832 -0.170855 0.029645 -0.488654 -0.390637 0.156860 0.158397 0.156826 0.157013 0.167193 0.156617 0.162009 0.172437 0.163792 0.163053 0.169918 0.151341 0.154006 0.153419 0.150169 0.201434 0.215948 0.247303 -0.00000 -5.4210 -3.3479 2.8256 6.9699 -125.4871 -107.2275 -125.2835 -18.8779 12.1410 -5.0764 -6.1544 12.1052 -5.9508 -18.8779 12.1410 -5.0764 -182.2892 -21.6775 12.7203 18.4189 -88.2709 31.6399 5.2523 -10.8411 -5.7402 -2.9807 -6876.2506 -1305.4679 -1089.3167 -256.0194 152.9429 -41.5006 -3.8880 30.4033 -33.3967 -1134.9253 -1333.5233 -393.5732 2.4870 -15.5297 -16.5928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-11-14T00:00:00.000 0 Single Point ethofumesate CONF43octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.9145228 RMSD=4.943e-09 Dipole=-2.2361114,1.5802197,0.1492845 Quadrupole=-6.6836712,7.3391839,-0.6555127,15.1953296,3.6401241,7.7352912 PG=C01 [X(C13H18O5S1)] 0 3.6354317477 -0.034965296 0.7882890288 0 -2.5317017003 0.9853366984 -0.9880156403 0 -3.391795488 -0.2412599845 0.8015379917 0 2.9091118783 0.2380938386 -0.6755234997 0 2.8458785803 -1.0062258533 1.542200815 0 5.012522291 -0.3501612163 0.4282062192 0 -1.897771027 -1.3275293056 -0.7760343696 0 -3.0538196584 -0.3101640091 -0.5441286331 0 -0.7069461085 -0.3899455729 -0.7488261325 0 -2.0453348234 -1.9352043436 -2.1860365496 0 -1.8346379572 -2.434117734 0.2792853721 0 -1.1653776807 0.9171431135 -0.9047212399 0 0.6506627671 -0.6427760842 -0.656739977 0 -0.3114511522 2.0067947882 -0.9834012203 0 1.5136778243 0.452412777 -0.7193277464 0 1.0604027564 1.7560357631 -0.885368964 0 -4.5479465239 0.5721440482 1.0908841634 0 -4.8360942236 0.461412811 2.5725385616 0 3.5476211009 1.5603435341 1.5884508247 0 -3.9355732524 -0.4982881695 -1.1627376785 0 -2.9353805384 -2.5697877659 -2.2359239313 0 -2.133893414 -1.1550198698 -2.947388901 0 -1.1713414826 -2.5463892482 -2.4244852024 0 -1.6774675074 -2.0282216436 1.2790199451 0 -2.7595703986 -3.0170905246 0.2830584685 0 -1.008514872 -3.112052075 0.048057815 0 1.0453344719 -1.643903304 -0.5391166487 0 -0.6927380791 3.0124251476 -1.1107964505 0 1.7779430979 2.5659452239 -0.935811298 0 -4.3427531978 1.6088102129 0.8050723549 0 -5.3943222515 0.2105049156 0.4927380274 0 -3.987209556 0.8222738564 3.1598008843 0 -5.7119083302 1.0653848106 2.8264975421 0 -5.038518862 -0.5760057592 2.8528254083 0 4.0333151901 1.4457460307 2.5586090463 0 4.0775939695 2.2801612108 0.966078445 0 2.4980782853 1.8247429573 1.7130237459