Gaussian 16 GINC-BELVIS18 APULGAR Optimization mepronil CONF62 water EM64L-G16RevC.01 28-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 72 72 554 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C17H19NO2)] C1[X(C17H19NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 250.18739999999985 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.45,.692,-1.2568;1.2677,1.0611,-.7884;.7232,-.5768,.696;-4.8586,.5532,-1.4804;-2.8102,-.1197,-.3879;-.6636,-.6956,.5534;3.0226,.0237,.4338;-1.4265,.0672,-.3222;3.8341,1.1157,.7736;-5.3228,1.8575,-2.0947;-5.1485,-.6327,-2.383;1.5939,.2329,.0474;-3.433,-1.0702,.4146;-1.2866,-1.6508,1.3633;3.5505,-1.2648,.3981;-2.653,-1.8236,1.2837;5.1699,.8638,1.0729;3.3074,2.5187,.8583;4.8886,-1.4895,.684;5.6994,-.4184,1.0232;-5.3684,.4254,-.5201;-.9774,.8139,-.957;1.1244,-1.1833,1.3962;-4.8383,2.0422,-3.0549;-6.3982,1.8188,-2.2659;-5.1226,2.7031,-1.4363;-4.6726,-.5045,-3.3567;-6.2232,-.7196,-2.5437;-4.806,-1.5774,-1.9598;-4.4995,-1.2401,.3856;-.6998,-2.2516,2.0469;2.9213,-2.1026,.1238;-3.1313,-2.5642,1.9106;5.8096,1.6918,1.3529;4.0532,3.1786,1.2984;3.0514,2.9178,-.1223;2.4103,2.5793,1.4759;5.2902,-2.4927,.6404;6.7448,-.5771,1.2532; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4209264/Gau-2421.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4209264/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF62/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization mepronil CONF62 water 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 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 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 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 -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 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 4 5 12 6 12 23 10 11 21 8 13 8 14 9 12 15 22 17 18 24 25 26 27 28 29 16 30 16 31 19 32 33 20 34 35 36 37 20 38 39 1.4329 1.3503 1.221 1.3992 1.3544 1.0095 1.5146 1.5183 1.0947 1.3978 1.3912 1.3894 1.3988 1.4023 1.4947 1.3929 1.078 1.3919 1.501 1.0913 1.0896 1.0903 1.0913 1.0902 1.0903 1.3897 1.0804 1.3796 1.0829 1.3866 1.083 1.0818 1.3881 1.083 1.0887 1.0892 1.0909 1.3855 1.0815 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 12 1 1 1 10 10 11 1 1 8 3 3 8 9 9 12 5 5 6 7 7 17 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 16 6 6 16 7 7 19 13 13 14 9 9 20 9 9 9 35 35 36 15 15 20 17 17 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 20 20 20 5 12 23 23 10 11 21 11 21 21 8 13 13 8 14 14 12 15 15 6 22 22 17 18 18 24 25 26 25 26 26 27 28 29 28 29 29 3 7 7 16 30 30 16 31 31 19 32 32 14 33 33 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 120.5283 129.7254 114.4278 115.8438 106.3274 110.8626 109.4055 111.9007 108.2714 109.9632 114.766 124.7352 120.4934 124.1815 116.1296 119.6887 120.4458 120.4782 119.0234 119.9804 118.5107 121.5077 117.8103 122.5824 119.5874 111.5081 109.6106 111.5172 107.8119 108.5711 107.6761 110.8162 109.761 112.7036 107.925 108.1321 107.328 124.1668 121.8194 114.0121 118.6773 122.2679 119.0548 119.5527 120.2033 120.2439 120.6883 120.1203 119.1775 121.6071 119.0425 119.3503 121.7038 118.9506 119.3455 110.4254 111.9705 111.8672 107.627 107.5104 107.2203 119.3362 120.0228 120.6411 119.9745 119.762 120.2632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 12 12 23 23 6 6 23 23 1 1 1 11 11 11 21 21 21 1 1 1 10 10 10 21 21 21 1 1 13 13 1 1 8 8 3 3 14 14 3 3 8 8 12 12 15 15 9 9 15 15 9 9 12 12 7 7 18 18 7 7 7 17 17 17 5 5 30 30 6 6 31 31 7 7 32 32 9 9 34 34 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 4 4 4 5 5 6 6 6 6 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 10 11 21 8 13 8 14 8 14 2 7 2 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 22 6 22 16 30 16 30 5 22 5 22 16 31 16 31 17 18 17 18 2 3 2 3 19 32 19 32 20 34 20 34 35 36 37 35 36 37 14 33 14 33 13 33 13 33 20 38 20 38 19 39 19 39 17 39 17 39 160.8908 -77.2666 44.1751 176.34 -4.5056 -1.2032 178.994 178.1267 -1.6761 2.2733 -177.252 -177.0488 3.4259 62.045 -178.6512 -59.5108 -59.1346 60.1691 179.3095 179.517 -61.1793 57.9611 -60.7035 -179.811 60.6268 57.8164 -61.2912 179.1467 178.1833 59.0757 -60.4864 178.932 -0.6898 -0.2615 -179.8833 -178.8629 1.0326 0.246 -179.8585 -179.6344 -0.0242 0.1618 179.772 179.7599 -0.3352 -0.0523 179.8526 -177.4849 4.1463 -0.1462 -178.515 49.5862 -130.8761 -127.7909 51.7468 -0.6563 -179.2892 176.7199 -1.913 0.8541 -179.0459 179.2736 -0.6264 170.3228 -69.7646 50.6257 -8.0181 111.8945 -127.7151 -0.1369 179.9881 179.9642 0.0891 0.0408 179.9154 -179.8641 0.0105 0.7588 -179.1932 179.4044 -0.5476 -0.7622 179.432 179.1374 -0.6684 -0.0598 179.7449 179.8919 -0.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 574 A 554 A 872 574 1440.1083182933 39 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= 554 RedAO= T EigKep= 1.17D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.16D-07 NBFU= 551 Berny optimization. local minimum Step number 16 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00266 0.00428 0.00545 0.00871 0.01501 0.01574 0.01717 0.01771 0.02024 0.02118 0.02152 0.02173 0.02203 0.02212 0.02216 0.02220 0.02226 0.02232 0.02246 0.02262 0.02263 0.02271 0.02273 0.02300 0.02354 0.03252 0.04086 0.05090 0.05204 0.05600 0.05726 0.05842 0.05854 0.07120 0.07189 0.08070 0.14511 0.15860 0.15947 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16014 0.16020 0.16038 0.16083 0.16130 0.16202 0.17955 0.20020 0.21807 0.22001 0.22097 0.22583 0.23141 0.23539 0.24013 0.24555 0.24772 0.25019 0.25388 0.27493 0.28240 0.29896 0.31241 0.32213 0.32916 0.34551 0.34628 0.34667 0.34711 0.34789 0.34815 0.34864 0.34875 0.34959 0.35122 0.35629 0.35633 0.35672 0.35754 0.35772 0.35803 0.35831 0.35846 0.39944 0.40788 0.42828 0.43066 0.43207 0.44071 0.46117 0.46176 0.46503 0.47032 0.47265 0.47441 0.47867 0.48329 0.49633 0.51432 0.57871 0.59203 0.92667 -6.99182340e-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 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.75436 2.59065 2.33514 2.66900 2.57493 1.91305 2.87025 2.87778 2.06699 2.64877 2.63986 2.63556 2.65668 2.66415 2.83627 2.64720 2.03681 2.64403 2.85082 2.06681 2.06493 2.06446 2.06687 2.06572 2.06275 2.64015 2.04124 2.62057 2.04868 2.63107 2.04917 2.04861 2.63482 2.05010 2.06264 2.06605 2.06458 2.63287 2.04791 2.04897 2.10418 2.26839 1.99736 2.01715 1.84132 1.92435 1.89209 1.96675 1.90497 1.93103 1.99715 2.17882 2.10708 2.15769 2.03370 2.09175 2.09654 2.10247 2.08354 2.09131 2.07485 2.11700 2.05602 2.13789 2.08914 1.92860 1.91457 1.93373 1.89235 1.89970 1.89404 1.92042 1.91429 1.95044 1.89386 1.89553 1.88813 2.16111 2.12178 2.00029 2.07006 2.12301 2.09011 2.08505 2.09275 2.10537 2.10637 2.08911 2.08753 2.12109 2.07857 2.08352 2.12397 2.07333 2.08588 1.92583 1.93798 1.95022 1.88546 1.89299 1.86903 2.08290 2.09521 2.10508 2.09448 2.09070 2.09800 2.80396 -1.35103 0.76524 3.07668 -0.08237 -0.09546 3.05626 3.07338 -0.05809 0.05138 -3.08504 -3.11772 0.02905 1.06954 -3.12820 -1.03745 -1.03106 1.05438 -3.13804 3.09949 -1.09825 0.99250 -1.07529 3.12582 1.03199 0.97691 -1.10517 3.08419 3.11498 1.03291 -1.06093 3.12152 -0.01259 -0.00340 -3.13751 -3.11779 0.02780 0.00531 -3.13229 -3.13208 0.00184 -0.00094 3.13298 3.13512 -0.01047 0.00325 3.14085 -3.10828 0.05097 -0.00515 -3.12909 0.85064 -2.29600 -2.25290 0.88365 -0.01022 -3.13146 3.09319 -0.02805 0.01631 -3.12111 3.14076 0.00334 2.83705 -1.35606 0.72945 -0.28656 1.80351 -2.39417 -0.00297 3.14147 3.13471 -0.00403 -0.00129 3.13745 -3.13885 -0.00011 0.01464 -3.12805 3.13590 -0.00679 -0.01212 3.13415 3.12527 -0.01164 -0.00363 3.13326 3.13906 -0.00723 -0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -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 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0.00004 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00006 0.00005 0.00005 -0.00018 -0.00018 0.00002 0.00001 0.00024 0.00023 0.00015 0.00013 -0.00007 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00014 -0.00014 -0.00014 -0.00010 -0.00011 -0.00010 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00006 0.00002 0.00008 0.00016 0.00019 0.00015 0.00017 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00012 -0.00013 -0.00013 -0.00007 -0.00007 -0.00007 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00007 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00003 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00005 -0.00016 -0.00016 -0.00014 -0.00014 0.00017 0.00017 0.00019 0.00018 -0.00012 -0.00013 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00011 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 -0.00016 -0.00017 -0.00015 -0.00012 -0.00012 -0.00011 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00007 0.00002 0.00008 0.00020 0.00021 0.00019 0.00020 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00007 0.00007 0.00007 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00000 0.00001 -0.00000 2.75437 2.59058 2.33513 2.66900 2.57496 1.91305 2.87024 2.87776 2.06700 2.64879 2.63988 2.63556 2.65669 2.66418 2.83632 2.64720 2.03681 2.64404 2.85081 2.06681 2.06494 2.06446 2.06688 2.06573 2.06276 2.64016 2.04124 2.62058 2.04869 2.63109 2.04917 2.04862 2.63484 2.05010 2.06266 2.06606 2.06458 2.63288 2.04791 2.04898 2.10417 2.26837 1.99736 2.01716 1.84129 1.92436 1.89207 1.96676 1.90499 1.93104 1.99718 2.17881 2.10706 2.15768 2.03371 2.09175 2.09657 2.10247 2.08352 2.09133 2.07482 2.11701 2.05602 2.13791 2.08913 1.92859 1.91457 1.93374 1.89234 1.89971 1.89404 1.92044 1.91429 1.95044 1.89386 1.89552 1.88812 2.16111 2.12179 2.00027 2.07007 2.12300 2.09011 2.08505 2.09275 2.10538 2.10637 2.08913 2.08751 2.12110 2.07856 2.08352 2.12397 2.07333 2.08587 1.92584 1.93798 1.95022 1.88545 1.89298 1.86902 2.08290 2.09520 2.10508 2.09448 2.09069 2.09801 2.80400 -1.35099 0.76529 3.07652 -0.08253 -0.09561 3.05612 3.07355 -0.05791 0.05157 -3.08486 -3.11784 0.02892 1.06943 -3.12832 -1.03756 -1.03116 1.05427 -3.13815 3.09935 -1.09840 0.99236 -1.07542 3.12568 1.03186 0.97675 -1.10533 3.08403 3.11486 1.03278 -1.06104 3.12155 -0.01258 -0.00337 -3.13750 -3.11780 0.02780 0.00530 -3.13229 -3.13211 0.00183 -0.00097 3.13297 3.13513 -0.01045 0.00326 3.14087 -3.10827 0.05104 -0.00513 -3.12901 0.85084 -2.29579 -2.25271 0.88385 -0.01024 -3.13148 3.09318 -0.02806 0.01632 -3.12109 3.14071 0.00330 2.83706 -1.35605 0.72945 -0.28650 1.80358 -2.39410 -0.00298 3.14147 3.13469 -0.00404 -0.00127 3.13745 -3.13885 -0.00012 0.01465 -3.12804 3.13590 -0.00679 -0.01214 3.13414 3.12524 -0.01166 -0.00362 3.13326 3.13907 -0.00723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001106 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.611328e-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 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 4 5 12 6 12 23 10 11 21 8 13 8 14 9 12 15 22 17 18 24 25 26 27 28 29 16 30 16 31 19 32 33 20 34 35 36 37 20 38 39 1.4575 1.3709 1.2357 1.4124 1.3626 1.0123 1.5189 1.5229 1.0938 1.4017 1.397 1.3947 1.4059 1.4098 1.5009 1.4008 1.0778 1.3992 1.5086 1.0937 1.0927 1.0925 1.0937 1.0931 1.0916 1.3971 1.0802 1.3867 1.0841 1.3923 1.0844 1.0841 1.3943 1.0849 1.0915 1.0933 1.0925 1.3933 1.0837 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 6 12 1 1 1 10 10 11 1 1 8 3 3 8 9 9 12 5 5 6 7 7 17 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 16 6 6 16 7 7 19 13 13 14 9 9 20 9 9 9 35 35 36 15 15 20 17 17 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 20 20 20 5 12 23 23 10 11 21 11 21 21 8 13 13 8 14 14 12 15 15 6 22 22 17 18 18 24 25 26 25 26 26 27 28 29 28 29 29 3 7 7 16 30 30 16 31 31 19 32 32 14 33 33 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 120.5604 129.9689 114.4403 115.5743 105.4998 110.2571 108.4089 112.6866 109.1469 110.6397 114.4285 124.837 120.727 123.6263 116.5225 119.8487 120.1231 120.4628 119.3778 119.8233 118.8804 121.2949 117.8013 122.4921 119.6989 110.5004 109.6971 110.7945 108.4235 108.845 108.5206 110.0322 109.6805 111.7522 108.5103 108.6058 108.1821 123.8224 121.5688 114.6082 118.6057 121.6393 119.7546 119.4648 119.9057 120.6291 120.6859 119.6974 119.6065 121.5297 119.093 119.3771 121.6945 118.7932 119.5119 110.3421 111.0379 111.7394 108.0287 108.4601 107.0874 119.3414 120.0466 120.612 120.0046 119.7882 120.2066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 12 12 23 23 6 6 23 23 1 1 1 11 11 11 21 21 21 1 1 1 10 10 10 21 21 21 1 1 13 13 1 1 8 8 3 3 14 14 3 3 8 8 12 12 15 15 9 9 15 15 9 9 12 12 7 7 18 18 7 7 7 17 17 17 5 5 30 30 6 6 31 31 7 7 32 32 9 9 34 34 15 15 38 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 4 4 4 5 5 6 6 6 6 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 10 11 21 8 13 8 14 8 14 2 7 2 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 22 6 22 16 30 16 30 5 22 5 22 16 31 16 31 17 18 17 18 2 3 2 3 19 32 19 32 20 34 20 34 35 36 37 35 36 37 14 33 14 33 13 33 13 33 20 38 20 38 19 39 19 39 17 39 17 160.6549 -77.4084 43.8453 176.2806 -4.7197 -5.4696 175.1107 176.0916 -3.3281 2.9437 -176.7598 -178.632 1.6645 61.2801 -179.2329 -59.4413 -59.0753 60.4118 -179.7967 177.5877 -62.9252 56.8663 -61.6096 179.0964 59.1285 55.9727 -63.3213 176.7108 178.4752 59.1813 -60.7866 178.8498 -0.7214 -0.1951 -179.7662 -178.6361 1.5926 0.3044 -179.4669 -179.4551 0.1054 -0.0538 179.5068 179.6293 -0.5998 0.1864 179.9573 -178.0911 2.9203 -0.2951 -179.2837 48.7382 -131.5509 -129.0817 50.6292 -0.5854 -179.4196 177.2269 -1.6073 0.9346 -178.8264 179.9525 0.1915 162.5511 -77.6967 41.7943 -16.4189 103.3333 -137.1758 -0.1701 179.9932 179.6057 -0.2311 -0.0737 179.7626 -179.8429 -0.0066 0.8387 -179.2242 179.674 -0.3889 -0.6945 179.5736 179.0648 -0.6671 -0.2082 179.5226 179.8551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0351607245 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 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5.957074 8.798379 4.677893 9.355196 1.092464 3.479570 7.332198 4.541106 6.457500 9.765221 5.845979 10.754253 8.694344 11.110147 11.556488 2.467685 4.586146 7.891576 1.778076 1.773661 0.000000 2.712912 6.627343 6.790284 2.157883 3.553553 5.640635 8.625553 4.506332 9.587538 2.752271 1.093742 7.184131 4.050663 5.972582 9.162532 5.282407 10.896395 9.445940 10.526433 11.323509 3.069031 4.619813 7.586656 2.552495 3.091265 3.758404 0.000000 3.388629 7.896273 7.707852 2.152967 4.109227 6.397334 9.783975 5.373276 10.768630 2.804023 1.093133 8.318791 4.111229 6.403613 10.302630 5.385946 12.095741 10.603674 11.686653 12.517506 2.492048 5.721621 8.404863 3.169563 2.607560 3.795208 1.774925 0.000000 2.718406 6.672107 6.224528 2.177763 2.919341 4.925800 8.346233 4.089264 9.439962 3.484908 1.091560 6.932861 2.801078 4.859678 8.734907 3.925341 10.715037 9.461859 10.106910 11.020009 2.532251 4.609047 6.855125 3.771683 3.793006 4.318757 1.774712 1.769493 0.000000 2.754534 6.336561 5.299019 2.633859 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4.541475 7.009839 6.944694 6.570437 5.920409 5.766560 4.368498 2.460314 2.470906 6.332918 0.000000 9.678827 5.071165 5.639312 11.130691 9.001270 6.989166 3.388556 7.617988 2.144011 11.650421 11.824270 4.662406 9.745311 7.917886 3.857506 9.240015 1.084865 2.693235 3.393789 2.147372 11.442042 7.206622 5.542441 11.473107 12.736761 11.309653 11.691389 12.897397 11.583171 10.814819 7.731467 4.941878 10.010989 0.000000 8.241488 4.066558 5.038764 9.657780 7.757470 6.139401 3.432385 6.458157 2.147566 9.977193 10.560822 4.024609 8.645630 7.224111 4.574502 8.388019 2.607876 1.091504 4.805728 3.995090 9.951358 5.914604 5.253743 9.831902 11.052151 9.496069 10.466301 11.593500 10.490475 9.660057 7.299928 5.533946 9.258449 2.341249 0.000000 7.082553 2.762290 4.415033 8.510123 6.752751 5.390070 3.000874 5.446481 2.157627 8.776175 9.306875 3.170374 7.810297 6.665079 4.283019 7.748713 3.133798 1.093309 4.843082 4.374641 8.959681 4.713921 4.917400 8.494817 9.864578 8.405301 9.083071 10.355311 9.295607 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13.587962 12.076092 11.360432 7.728387 4.286853 10.166657 2.467382 4.658411 5.216066 5.439566 2.490634 0.000000 C17H19NO2 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 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6011,-.8339,.0788;1.1118,-1.3587,.5674;.9141,.778,-.2409;-5.0506,-.6812,.0638;-2.7849,.2338,-.1918;-.4828,.9646,-.3345;3.1131,-.0946,.2233;-1.4156,-.0359,-.0622;3.9669,-1.0665,-.3371;-5.6053,-2.0871,-.0866;-5.5219,.0028,1.3402;1.6259,-.2961,.202;-3.2291,1.4976,-.5879;-.9204,2.238,-.7387;3.6436,1.0433,.8447;-2.2795,2.486,-.8585;5.3465,-.8487,-.2545;3.4452,-2.3005,-1.0305;5.0207,1.229,.9308;5.8739,.2777,.3756;-5.3267,-.0907,-.8145;-1.1058,-1.0225,.2416;1.4637,1.5776,-.5295;-5.3056,-2.7098,.7611;-6.6969,-2.0507,-.1194;-5.2456,-2.5494,-1.0087;-5.2648,-.6087,2.2098;-6.6076,.127,1.312;-5.0694,.9887,1.4616;-4.2809,1.7241,-.6843;-.1961,3.0165,-.95;2.9756,1.7784,1.28;-2.6155,3.4696,-1.1665;6.0179,-1.5768,-.6975;4.227,-2.7489,-1.6462;3.1153,-3.0486,-.3046;2.5887,-2.0739,-1.6697;5.42,2.107,1.4249;6.9486,.4121,.4278; 0.8595801 0.1320421 0.1204456 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= 564 564 564 564 564 MxSgAt= 39 MxSgA2= 39. 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= 554 RedAO= T EigKep= 1.26D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.65D-07 NBFU= 551 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= 567 567 567 567 567 MxSgAt= 39 MxSgA2= 39. 1 -1.12082731e-01 2.10628211e+00 -8.17238444e-01 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 8 8 7 6 6 6 6 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 1 0.002728234 0.009437363 -0.006924679 -0.005634595 0.014224293 -0.014401708 0.000670635 -0.001502016 0.002423129 -0.011166566 -0.000061088 -0.001346648 0.004968266 -0.005291764 0.005495760 -0.002838214 -0.000585796 -0.000050502 -0.001703580 0.000081605 -0.001174884 0.001809238 0.003732710 -0.003299445 -0.000392559 0.002954182 0.000287887 -0.001791893 0.003624219 -0.001092496 -0.001110165 -0.004545602 -0.002099372 0.008030519 -0.008064854 0.010038975 -0.006234679 -0.001697222 0.001137588 0.001130200 -0.003759522 0.003975136 -0.001371340 -0.005022124 -0.001289605 -0.001820646 -0.003355867 0.002896632 0.003635395 0.003194463 0.001196581 -0.000351717 0.004167392 0.001020617 0.001550612 -0.004743122 -0.000236673 0.004968979 -0.000393324 0.001150100 0.001336329 -0.000049757 0.000748716 0.000170711 -0.000119935 0.000227912 0.001456604 -0.001362591 0.001239067 0.001887301 -0.000745952 -0.001204046 -0.002211653 -0.000597775 -0.000311799 0.001436537 0.000624697 0.001676823 0.001438563 0.001385424 -0.001161335 -0.002211492 0.000468991 -0.000004406 0.001319457 -0.000156639 0.001387224 0.000098994 0.000714165 -0.001031191 0.001068274 -0.000234136 0.000384831 -0.001251873 -0.000239011 -0.000252683 -0.000762173 -0.001170336 0.000971628 0.000519309 0.001148821 0.000361907 0.001687980 0.000810588 0.000893364 -0.000827375 -0.000115618 -0.002224756 -0.002406846 -0.000956987 0.000277503 0.000609620 -0.001510750 -0.000081161 0.001565610 -0.000287129 0.000396008 0.014401708 0.003481234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -864.760455625667 -864.760467385779 -0.000011760112 -864.760467430061 -0.000000044282 -864.760467514218 -0.000000084157 -864.760467518709 -0.000000004491 -864.760467519903 -0.000000001194 -864.760467520047 -0.000000000145 -864.760467519985 0.000000000062 -864.760467519979 0.000000000006 -864.760467520 9 8.609343910131e+02 -4.877722680099e+03 1.719875923731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774198998 LenY= 3773868948 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) PT84592S 2022-09-28T21:49:55.000 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 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.118070 -0.440778 0.013630 -0.040537 0.030681 -0.224939 0.402543 -0.012863 0.152377 -0.554788 -0.380229 -0.123530 0.321071 -0.270011 -0.184294 -0.597327 -0.355202 -0.639578 -0.216022 -0.084417 0.173448 0.162918 0.339864 0.159829 0.167055 0.156817 0.162007 0.161458 0.157615 0.172220 0.155142 0.176749 0.166026 0.158768 0.161221 0.185429 0.175121 0.164944 0.165654 -0.00000 -19.15225 -19.10912 -14.36270 -10.29417 -10.24133 -10.23091 -10.22763 -10.19478 -10.19234 -10.18390 -10.18052 -10.17949 -10.17688 -10.17554 -10.17292 -10.17194 -10.17150 -10.16052 -10.15532 -10.15459 -1.06299 -1.05755 -0.95451 -0.87100 -0.85590 -0.79476 -0.78057 -0.77379 -0.74778 -0.73914 -0.69258 -0.68908 -0.65917 -0.63247 -0.62375 -0.60170 -0.58280 -0.57124 -0.54607 -0.53049 -0.49742 -0.49201 -0.48617 -0.47836 -0.47073 -0.45764 -0.45038 -0.43815 -0.43312 -0.43002 -0.42198 -0.41801 -0.41409 -0.39945 -0.39164 -0.39062 -0.38652 -0.38058 -0.37053 -0.36593 -0.36252 -0.35687 -0.35535 -0.34823 -0.33602 -0.32495 -0.30615 -0.28165 -0.26343 -0.25454 -0.24331 -0.22630 -0.04956 -0.01952 -0.01564 -0.00711 0.00485 0.01419 0.02105 0.02414 0.02745 0.03316 0.03362 0.04047 0.04147 0.04453 0.04918 0.05215 0.05829 0.05997 0.06481 0.06518 0.07024 0.07387 0.07861 0.08160 0.08341 0.08714 0.09407 0.09621 0.10180 0.10571 0.10951 0.11482 0.11607 0.11954 0.11961 0.12585 0.12747 0.12910 0.13067 0.13486 0.14185 0.14590 0.15292 0.15449 0.15516 0.15725 0.16140 0.16747 0.16884 0.17171 0.17538 0.17662 0.17876 0.18218 0.18578 0.18916 0.19645 0.20076 0.20313 0.20491 0.20575 0.20743 0.21295 0.21414 0.21579 0.21941 0.22055 0.22209 0.22458 0.22766 0.23196 0.23410 0.23734 0.23951 0.24201 0.24827 0.25018 0.25314 0.25438 0.25658 0.26069 0.26335 0.26641 0.27047 0.27523 0.27730 0.28473 0.28727 0.28880 0.29072 0.29707 0.29838 0.30151 0.30328 0.30859 0.31155 0.31650 0.31824 0.32116 0.32472 0.32916 0.33173 0.33831 0.34304 0.34722 0.34890 0.35896 0.36500 0.36559 0.37249 0.38014 0.38746 0.39326 0.40026 0.40824 0.41690 0.43021 0.44019 0.44896 0.45901 0.47245 0.47542 0.48945 0.49428 0.49771 0.50502 0.51405 0.52089 0.52481 0.52827 0.54005 0.54558 0.55036 0.55164 0.55842 0.56309 0.56704 0.57251 0.58066 0.58315 0.58443 0.59317 0.59593 0.60686 0.61333 0.62185 0.62897 0.63117 0.63674 0.64079 0.64681 0.65019 0.65124 0.66006 0.66514 0.67082 0.67185 0.67839 0.68648 0.68941 0.69566 0.70079 0.70146 0.70414 0.70520 0.70995 0.72015 0.72585 0.72982 0.73142 0.73715 0.74300 0.74764 0.75023 0.75879 0.76205 0.77524 0.78064 0.78846 0.79743 0.80716 0.81778 0.82396 0.83097 0.83797 0.84307 0.84720 0.85668 0.86419 0.86925 0.88022 0.88802 0.89697 0.91033 0.91593 0.92485 0.93719 0.94399 0.95563 0.95949 0.97312 0.97975 0.99328 1.00108 1.00749 1.01228 1.01943 1.02259 1.03086 1.04418 1.05222 1.06914 1.07440 1.08307 1.08393 1.10248 1.11000 1.12534 1.12710 1.13476 1.13995 1.16802 1.16929 1.19793 1.20143 1.21309 1.23211 1.24217 1.25994 1.27461 1.28955 1.30731 1.32114 1.33233 1.34166 1.37888 1.38263 1.39735 1.40418 1.41963 1.43884 1.45839 1.46612 1.47869 1.48241 1.49348 1.49679 1.50889 1.51270 1.52234 1.53306 1.54214 1.54662 1.55186 1.55474 1.56073 1.56436 1.57240 1.57852 1.58216 1.58525 1.58966 1.59334 1.60350 1.60598 1.61462 1.62832 1.64220 1.64436 1.65105 1.65918 1.66835 1.68113 1.68967 1.71488 1.71795 1.72258 1.72932 1.73704 1.74648 1.75302 1.76326 1.76820 1.78715 1.79448 1.80655 1.80808 1.81457 1.82594 1.83542 1.84825 1.86427 1.88781 1.89387 1.90458 1.91260 1.91941 1.92258 1.93152 1.94584 1.95218 1.95605 1.96634 1.96876 1.97237 1.97607 1.98383 2.00410 2.01286 2.02369 2.03611 2.04532 2.04671 2.04959 2.05993 2.07729 2.08519 2.08694 2.10413 2.12871 2.15226 2.17169 2.17993 2.19340 2.21018 2.22021 2.23710 2.24921 2.26673 2.28713 2.29248 2.33214 2.34370 2.35674 2.37786 2.37971 2.39250 2.39338 2.39984 2.42120 2.43686 2.44722 2.46171 2.47121 2.48136 2.49640 2.50753 2.51626 2.53879 2.54382 2.55995 2.57357 2.57727 2.59170 2.60215 2.60311 2.60862 2.62706 2.63825 2.64477 2.66727 2.67765 2.67897 2.68794 2.69538 2.70422 2.70850 2.71806 2.72394 2.72749 2.73901 2.74496 2.76505 2.76908 2.77828 2.78010 2.79024 2.79619 2.80943 2.81834 2.82181 2.83544 2.84473 2.84714 2.85772 2.86481 2.87513 2.87889 2.90472 2.91044 2.92576 2.92764 2.93405 2.94877 2.97388 2.99629 3.00673 3.01587 3.03551 3.06610 3.08616 3.10606 3.11131 3.11863 3.15502 3.17142 3.18653 3.21190 3.23634 3.23848 3.28293 3.31600 3.33777 3.36439 3.37778 3.39274 3.41381 3.42068 3.43558 3.51133 3.52602 3.53280 3.57026 3.60662 3.63502 3.64075 3.69757 3.74539 3.79342 3.80914 3.80990 3.84632 3.85662 3.87043 3.91423 3.93032 3.98037 4.02197 4.03744 4.03991 4.05911 4.14912 4.16227 4.17616 4.20496 4.21581 4.29102 4.34388 4.35524 4.84061 4.84666 4.85956 5.07867 5.10475 5.11667 5.29017 5.39479 5.78845 5.82184 23.57719 23.64216 23.81727 23.86057 23.92039 23.93940 23.94766 23.96460 23.97914 23.98586 23.98636 24.06774 24.07188 24.08894 24.09845 24.18366 24.18743 35.63290 49.97178 50.01993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.138145 -0.447296 -0.006821 -0.024612 -0.009399 -0.152958 0.412568 0.001682 0.244170 -0.558227 -0.381986 -0.188288 0.309776 -0.286643 -0.217964 -0.607795 -0.350542 -0.635562 -0.236301 -0.082813 0.175252 0.165562 0.341446 0.161201 0.168397 0.158036 0.162539 0.162677 0.158401 0.173891 0.158340 0.179837 0.169017 0.161767 0.162525 0.188914 0.174370 0.167061 0.167925 -0.00000 -1.02066617e-01 2.14511799e+00 -8.44454016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2594 5.4523 -2.1464 5.8654 -76.7328 -113.0798 -123.2566 1.7941 -1.6468 3.3423 27.6236 -8.7234 -18.9002 1.7941 -1.6468 3.3423 -66.4822 23.0276 2.6291 4.9160 5.2459 -7.6560 -9.0199 -2.2624 -12.3709 26.3711 -8451.0767 -1408.8632 -484.5531 29.1291 9.3236 -7.9530 -18.0304 -25.8855 12.0366 -1852.6564 -1845.3149 -315.5125 84.3929 13.6156 22.4831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -864.7604675 4.615E-9 5.811E-6 18.0757294,-5.9270722,-12.1486572,-0.3013104,9.1350299,-1.3566567 C01 [X(C17H19N1O2)] -0.463817 -1.5950589 1.6017841 0.000006656 -0.000008679 0.000017400 -0.000004925 0.000002893 -0.000002186 -0.000011045 -0.000000915 0.000017922 0.000002458 -0.000003459 -0.000003164 -0.000014643 0.000023078 -0.000028959 -0.000003470 0.000000206 -0.000008087 0.000002983 -0.000010651 0.000003714 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-0.000000597 0.000003430 0.000003052 0.000000448 0.000005356 0.000000262 -0.000000576 0.000001296 -0.000002340 -0.000002292 0.000003209 -0.000001172 -0.000002442 0.000000212 0.000000493 -0.000001298 0.000002579 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.469,.7121,-1.2235;1.2724,1.0026,-.822;.7234,-.6002,.7231;-4.8989,.5741,-1.4702;-2.8241,-.141,-.3658;-.6743,-.736,.5714;3.04,.0065,.4447;-1.4385,.055,-.2862;3.8454,1.127,.7332;-5.3443,1.9117,-2.0354;-5.1598,-.5832,-2.4251;1.6039,.1926,.0502;-3.4512,-1.1248,.4027;-1.2974,-1.725,1.3525;3.5817,-1.285,.478;-2.6691,-1.9054,1.2575;5.1878,.9001,1.0561;3.3063,2.5359,.7262;4.9252,-1.4843,.7841;5.7293,-.3846,1.0763;-5.3999,.4044,-.5128;-.9862,.825,-.8896;1.1288,-1.2035,1.4277;-4.8236,2.1236,-2.9736;-6.4185,1.8881,-2.2343;-5.1399,2.7189,-1.3283;-4.6772,-.3909,-3.3876;-6.2352,-.6884,-2.5909;-4.7823,-1.5276,-2.0288;-4.5165,-1.2941,.3466;-.7041,-2.3408,2.0189;2.9532,-2.1373,.2447;-3.1475,-2.671,1.8576;5.8174,1.7493,1.2998;3.9833,3.204,1.2617;3.1995,2.9103,-.2955;2.3207,2.5944,1.1941;5.3364,-2.4869,.7946;6.7756,-.5243,1.3241; Gaussian 16 GINC-BELVIS18 APULGAR Optimization mepronil CONF62 water EM64L-G16RevC.01 111 C1[X(C17H19NO2)] 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 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.469,.7121,-1.2235;1.2724,1.0026,-.822;.7234,-.6002,.7231;-4.8989,.5741,-1.4702;-2.8241,-.141,-.3658;-.6743,-.736,.5714;3.04,.0065,.4447;-1.4385,.055,-.2862;3.8454,1.127,.7332;-5.3443,1.9117,-2.0354;-5.1598,-.5832,-2.4251;1.6039,.1926,.0502;-3.4512,-1.1248,.4027;-1.2974,-1.725,1.3525;3.5817,-1.285,.478;-2.6691,-1.9054,1.2575;5.1878,.9001,1.0561;3.3063,2.5359,.7262;4.9252,-1.4843,.7841;5.7293,-.3846,1.0763;-5.3999,.4044,-.5128;-.9862,.825,-.8896;1.1288,-1.2035,1.4277;-4.8236,2.1236,-2.9736;-6.4185,1.8881,-2.2343;-5.1399,2.7189,-1.3283;-4.6772,-.3909,-3.3876;-6.2352,-.6884,-2.5909;-4.7823,-1.5276,-2.0288;-4.5165,-1.2941,.3466;-.7041,-2.3408,2.0189;2.9532,-2.1373,.2447;-3.1475,-2.671,1.8576;5.8174,1.7493,1.2998;3.9833,3.204,1.2617;3.1995,2.9103,-.2955;2.3207,2.5944,1.1941;5.3364,-2.4869,.7946;6.7756,-.5243,1.3241; Optimization mepronil CONF62 water 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 38 39 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 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 1 5.6000000 5.6000000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF62/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 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 4 5 12 6 12 23 10 11 21 8 13 8 14 9 12 15 22 17 18 24 25 26 27 28 29 16 30 16 31 19 32 33 20 34 35 36 37 20 38 39 1.4575 1.3709 1.2357 1.4124 1.3626 1.0123 1.5189 1.5229 1.0938 1.4017 1.397 1.3947 1.4059 1.4098 1.5009 1.4008 1.0778 1.3992 1.5086 1.0937 1.0927 1.0925 1.0937 1.0931 1.0916 1.3971 1.0802 1.3867 1.0841 1.3923 1.0844 1.0841 1.3943 1.0849 1.0915 1.0933 1.0925 1.3933 1.0837 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 6 6 12 1 1 1 10 10 11 1 1 8 3 3 8 9 9 12 5 5 6 7 7 17 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 16 6 6 16 7 7 19 13 13 14 9 9 20 9 9 9 35 35 36 15 15 20 17 17 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 20 20 20 5 12 23 23 10 11 21 11 21 21 8 13 13 8 14 14 12 15 15 6 22 22 17 18 18 24 25 26 25 26 26 27 28 29 28 29 29 3 7 7 16 30 30 16 31 31 19 32 32 14 33 33 20 34 34 35 36 37 36 37 37 20 38 38 19 39 39 120.5604 129.9689 114.4403 115.5743 105.4998 110.2571 108.4089 112.6866 109.1469 110.6397 114.4285 124.837 120.727 123.6263 116.5225 119.8487 120.1231 120.4628 119.3778 119.8233 118.8804 121.2949 117.8013 122.4921 119.6989 110.5004 109.6971 110.7945 108.4235 108.845 108.5206 110.0322 109.6805 111.7522 108.5103 108.6058 108.1821 123.8224 121.5688 114.6082 118.6057 121.6393 119.7546 119.4648 119.9057 120.6291 120.6859 119.6974 119.6065 121.5297 119.093 119.3771 121.6945 118.7932 119.5119 110.3421 111.0379 111.7394 108.0287 108.4601 107.0874 119.3414 120.0466 120.612 120.0046 119.7882 120.2066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 4 4 12 12 23 23 6 6 23 23 1 1 1 11 11 11 21 21 21 1 1 1 10 10 10 21 21 21 1 1 13 13 1 1 8 8 3 3 14 14 3 3 8 8 12 12 15 15 9 9 15 15 9 9 12 12 7 7 18 18 7 7 7 17 17 17 5 5 30 30 6 6 31 31 7 7 32 32 9 9 34 34 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 4 4 4 5 5 6 6 6 6 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 10 11 21 8 13 8 14 8 14 2 7 2 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 22 6 22 16 30 16 30 5 22 5 22 16 31 16 31 17 18 17 18 2 3 2 3 19 32 19 32 20 34 20 34 35 36 37 35 36 37 14 33 14 33 13 33 13 33 20 38 20 38 19 39 19 39 17 39 17 39 160.6549 -77.4084 43.8453 176.2806 -4.7197 -5.4696 175.1107 176.0916 -3.3281 2.9437 -176.7598 -178.632 1.6645 61.2801 -179.2329 -59.4413 -59.0753 60.4118 -179.7967 177.5877 -62.9252 56.8663 -61.6096 179.0964 59.1285 55.9727 -63.3213 176.7108 178.4752 59.1813 -60.7866 178.8498 -0.7214 -0.1951 -179.7662 -178.6361 1.5926 0.3044 -179.4669 -179.4551 0.1054 -0.0538 179.5068 179.6293 -0.5998 0.1864 179.9573 -178.0911 2.9203 -0.2951 -179.2837 48.7382 -131.5509 -129.0817 50.6292 -0.5854 -179.4196 177.2269 -1.6073 0.9346 -178.8264 179.9525 0.1915 162.5511 -77.6967 41.7943 -16.4189 103.3333 -137.1758 -0.1701 179.9932 179.6057 -0.2311 -0.0737 179.7626 -179.8429 -0.0066 0.8387 -179.2242 179.674 -0.3889 -0.6945 179.5736 179.0648 -0.6671 -0.2082 179.5226 179.8551 -0.4142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00190 0.00218 0.00288 0.00333 0.00510 0.00787 0.01447 0.01516 0.01570 0.01686 0.01710 0.01738 0.01791 0.02030 0.02052 0.02169 0.02181 0.02371 0.02393 0.02492 0.02648 0.02732 0.02854 0.02874 0.02941 0.03385 0.03923 0.04308 0.04373 0.04461 0.04584 0.05223 0.05556 0.05681 0.05859 0.06937 0.10851 0.10861 0.11177 0.11829 0.11966 0.12087 0.12135 0.12250 0.12348 0.12357 0.12612 0.12652 0.14015 0.14316 0.14438 0.14611 0.14782 0.15403 0.17125 0.18077 0.18601 0.18747 0.19033 0.19197 0.19297 0.19403 0.19561 0.19998 0.21189 0.21309 0.22208 0.24244 0.26161 0.28208 0.28889 0.30319 0.31341 0.31602 0.32416 0.32865 0.33273 0.33282 0.33417 0.33559 0.33717 0.33929 0.34125 0.34266 0.34386 0.34553 0.34586 0.35534 0.35643 0.35669 0.35705 0.35850 0.35899 0.36366 0.36813 0.39149 0.40259 0.41474 0.41950 0.43807 0.45800 0.45897 0.45949 0.46156 0.47351 0.49216 0.49870 0.53807 0.55688 0.72425 Angle between quadratic step and forces= 76.41 degrees. 1 2 0.00052498 0.00000018 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.75436 2.59065 2.33514 2.66900 2.57493 1.91305 2.87025 2.87778 2.06699 2.64877 2.63986 2.63556 2.65668 2.66415 2.83627 2.64720 2.03681 2.64403 2.85082 2.06681 2.06493 2.06446 2.06687 2.06572 2.06275 2.64015 2.04124 2.62057 2.04868 2.63107 2.04917 2.04861 2.63482 2.05010 2.06264 2.06605 2.06458 2.63287 2.04791 2.04897 2.10418 2.26839 1.99736 2.01715 1.84132 1.92435 1.89209 1.96675 1.90497 1.93103 1.99715 2.17882 2.10708 2.15769 2.03370 2.09175 2.09654 2.10247 2.08354 2.09131 2.07485 2.11700 2.05602 2.13789 2.08914 1.92860 1.91457 1.93373 1.89235 1.89970 1.89404 1.92042 1.91429 1.95044 1.89386 1.89553 1.88813 2.16111 2.12178 2.00029 2.07006 2.12301 2.09011 2.08505 2.09275 2.10537 2.10637 2.08911 2.08753 2.12109 2.07857 2.08352 2.12397 2.07333 2.08588 1.92583 1.93798 1.95022 1.88546 1.89299 1.86903 2.08290 2.09521 2.10508 2.09448 2.09070 2.09800 2.80396 -1.35103 0.76524 3.07668 -0.08237 -0.09546 3.05626 3.07338 -0.05809 0.05138 -3.08504 -3.11772 0.02905 1.06954 -3.12820 -1.03745 -1.03106 1.05438 -3.13804 3.09949 -1.09825 0.99250 -1.07529 3.12582 1.03199 0.97691 -1.10517 3.08419 3.11498 1.03291 -1.06093 3.12152 -0.01259 -0.00340 -3.13751 -3.11779 0.02780 0.00531 -3.13229 -3.13208 0.00184 -0.00094 3.13298 3.13512 -0.01047 0.00325 3.14085 -3.10828 0.05097 -0.00515 -3.12909 0.85064 -2.29600 -2.25290 0.88365 -0.01022 -3.13146 3.09319 -0.02805 0.01631 -3.12111 3.14076 0.00334 2.83705 -1.35606 0.72945 -0.28656 1.80351 -2.39417 -0.00297 3.14147 3.13471 -0.00403 -0.00129 3.13745 -3.13885 -0.00011 0.01464 -3.12805 3.13590 -0.00679 -0.01212 3.13415 3.12527 -0.01164 -0.00363 3.13326 3.13906 -0.00723 -0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.000525 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.003811e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 72 72 1432.1748889761 39 39 39 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 -0.0351463904 PCM SMD-Coulomb. 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1.774712 1.769493 0.000000 2.754534 6.336561 5.299019 2.633859 2.168264 3.889085 7.668283 3.419738 8.713989 4.078747 2.932825 6.305372 1.080176 3.400050 8.099294 2.148626 9.974538 8.718335 9.453802 10.311946 2.098535 4.299124 5.748588 4.774786 4.517218 4.392966 3.845246 3.456787 2.401586 0.000000 5.241961 4.812063 2.597370 6.185999 3.875594 2.161365 4.691102 3.404754 5.863184 7.486781 6.533863 3.952293 3.411355 1.084116 4.675200 2.151803 6.792982 6.444883 5.826498 6.789980 5.999635 4.308270 2.236571 7.862935 8.284175 7.515322 6.987008 7.387352 5.803146 4.292621 0.000000 7.177775 3.717876 2.750237 8.482235 6.142949 3.902487 2.154838 4.937145 3.419136 9.510089 8.681256 2.699443 6.485896 4.411929 1.084374 5.717509 3.857109 4.711243 2.146198 3.386734 8.764031 5.057745 2.366492 9.433540 10.496606 9.568474 8.629463 9.724515 8.085692 7.517896 4.070092 0.000000 4.587180 6.341277 4.534215 4.967130 3.383643 3.393478 6.888488 3.866209 8.036844 6.401739 5.172007 5.834639 2.144759 2.138511 7.007648 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4.917400 8.494817 9.864578 8.405301 9.083071 10.355311 9.295607 8.810593 6.940330 5.082365 8.721908 3.278074 1.767873 0.000000 6.550480 2.774449 3.602670 7.956335 6.032022 4.522068 2.788631 4.771974 2.165728 8.345550 8.896852 2.755174 6.911836 5.636727 4.141554 6.719377 3.333137 1.092527 4.856670 4.528426 8.204693 4.290432 3.987445 8.284495 9.414164 7.876456 8.881178 9.914936 8.822168 7.911186 5.846872 4.867303 7.620159 3.598880 1.772058 1.758090 0.000000 9.583444 5.595267 4.984459 10.920636 8.569953 6.264499 3.407748 7.316338 3.909877 11.892582 11.142749 4.654614 8.901175 6.700679 2.150328 8.039905 3.400299 5.418037 1.083708 2.157153 11.195373 7.333494 4.444350 11.776319 12.903208 11.889484 11.052481 12.190043 10.548908 9.934983 6.165096 2.470659 8.552270 4.293222 5.868137 5.906254 5.922296 0.000000 10.628767 6.101050 6.082447 12.054357 9.754830 7.490754 3.874200 8.390446 3.414926 12.810578 12.510504 5.374276 10.285716 8.161792 3.390478 9.545295 2.149830 4.664626 2.153345 1.084270 12.348180 8.183233 5.688454 12.649989 13.876779 12.630577 12.384853 13.587962 12.076092 11.360432 7.728387 4.286853 10.166657 2.467382 4.658411 5.216066 5.439566 2.490634 0.000000 C17H19NO2 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 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6011,-.8339,.0788;1.1118,-1.3587,.5674;.9141,.778,-.2409;-5.0506,-.6812,.0638;-2.7849,.2338,-.1918;-.4828,.9646,-.3345;3.1131,-.0946,.2233;-1.4156,-.0359,-.0622;3.9669,-1.0665,-.3371;-5.6053,-2.0871,-.0866;-5.5219,.0028,1.3402;1.6259,-.2961,.202;-3.2291,1.4976,-.5879;-.9204,2.238,-.7387;3.6436,1.0433,.8447;-2.2795,2.486,-.8585;5.3465,-.8487,-.2545;3.4452,-2.3005,-1.0305;5.0207,1.229,.9308;5.8739,.2777,.3756;-5.3267,-.0907,-.8145;-1.1058,-1.0225,.2416;1.4637,1.5776,-.5295;-5.3056,-2.7098,.7611;-6.6969,-2.0507,-.1194;-5.2456,-2.5494,-1.0087;-5.2648,-.6087,2.2098;-6.6076,.127,1.312;-5.0694,.9887,1.4616;-4.2809,1.7241,-.6843;-.1961,3.0165,-.95;2.9756,1.7784,1.28;-2.6155,3.4696,-1.1665;6.0179,-1.5768,-.6975;4.227,-2.7489,-1.6462;3.1153,-3.0486,-.3046;2.5887,-2.0739,-1.6697;5.42,2.107,1.4249;6.9486,.4121,.4278; 0.8595801 0.1320421 0.1204456 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= 554 RedAO= T EigKep= 1.26D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.65D-07 NBFU= 551 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= 567 567 567 567 567 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -864.760467519992 -864.760467520 1 8.609343922020e+02 -4.877722680455e+03 1.719875922899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774198998 LenY= 3773868948 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12113 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.45D-14 1.00D-09 XBig12= 3.22D+02 6.59D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.45D-14 1.00D-09 XBig12= 4.37D+01 9.02D-01. 117 vectors produced by pass 2 Test12= 3.45D-14 1.00D-09 XBig12= 2.99D-01 4.89D-02. 117 vectors produced by pass 3 Test12= 3.45D-14 1.00D-09 XBig12= 1.08D-03 3.06D-03. 117 vectors produced by pass 4 Test12= 3.45D-14 1.00D-09 XBig12= 2.30D-06 9.96D-05. 104 vectors produced by pass 5 Test12= 3.45D-14 1.00D-09 XBig12= 4.44D-09 4.96D-06. 35 vectors produced by pass 6 Test12= 3.45D-14 1.00D-09 XBig12= 6.80D-12 1.64D-07. 3 vectors produced by pass 7 Test12= 3.45D-14 1.00D-09 XBig12= 8.18D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.128 -0.799 335.097 8.107 1.170 221.631 405.526 1.489 355.431 6.515 -0.898 229.355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66640.100S 2022-09-28T22:59:30.000 -19.15225 -19.10912 -14.36270 -10.29417 -10.24133 -10.23091 -10.22763 -10.19478 -10.19234 -10.18390 -10.18052 -10.17949 -10.17688 -10.17554 -10.17292 -10.17194 -10.17150 -10.16052 -10.15532 -10.15459 -1.06299 -1.05755 -0.95451 -0.87100 -0.85590 -0.79476 -0.78057 -0.77379 -0.74778 -0.73914 -0.69258 -0.68908 -0.65917 -0.63247 -0.62375 -0.60170 -0.58280 -0.57124 -0.54607 -0.53049 -0.49742 -0.49201 -0.48617 -0.47836 -0.47073 -0.45764 -0.45038 -0.43815 -0.43312 -0.43002 -0.42198 -0.41801 -0.41409 -0.39945 -0.39164 -0.39062 -0.38652 -0.38058 -0.37053 -0.36593 -0.36252 -0.35687 -0.35535 -0.34823 -0.33602 -0.32495 -0.30615 -0.28165 -0.26343 -0.25454 -0.24331 -0.22630 -0.04956 -0.01952 -0.01564 -0.00711 0.00485 0.01419 0.02105 0.02414 0.02745 0.03316 0.03362 0.04047 0.04147 0.04453 0.04918 0.05215 0.05829 0.05997 0.06481 0.06518 0.07024 0.07387 0.07861 0.08160 0.08341 0.08714 0.09407 0.09621 0.10180 0.10571 0.10951 0.11482 0.11607 0.11954 0.11961 0.12585 0.12747 0.12910 0.13067 0.13486 0.14185 0.14590 0.15292 0.15449 0.15516 0.15725 0.16140 0.16747 0.16884 0.17171 0.17538 0.17662 0.17876 0.18218 0.18578 0.18916 0.19645 0.20076 0.20313 0.20491 0.20575 0.20743 0.21295 0.21414 0.21579 0.21941 0.22055 0.22209 0.22458 0.22766 0.23196 0.23410 0.23734 0.23951 0.24201 0.24827 0.25018 0.25314 0.25438 0.25658 0.26069 0.26335 0.26641 0.27047 0.27523 0.27730 0.28473 0.28727 0.28880 0.29072 0.29707 0.29838 0.30151 0.30328 0.30859 0.31155 0.31650 0.31824 0.32116 0.32472 0.32916 0.33173 0.33831 0.34304 0.34722 0.34890 0.35896 0.36500 0.36559 0.37249 0.38014 0.38746 0.39326 0.40026 0.40824 0.41690 0.43021 0.44019 0.44896 0.45901 0.47245 0.47542 0.48945 0.49428 0.49771 0.50502 0.51405 0.52089 0.52481 0.52827 0.54005 0.54558 0.55036 0.55164 0.55842 0.56309 0.56704 0.57251 0.58066 0.58315 0.58443 0.59317 0.59593 0.60686 0.61333 0.62185 0.62897 0.63117 0.63674 0.64079 0.64681 0.65019 0.65124 0.66006 0.66514 0.67082 0.67185 0.67839 0.68648 0.68941 0.69566 0.70079 0.70146 0.70414 0.70520 0.70995 0.72015 0.72585 0.72982 0.73142 0.73715 0.74300 0.74764 0.75023 0.75879 0.76205 0.77524 0.78064 0.78846 0.79743 0.80716 0.81778 0.82396 0.83097 0.83797 0.84307 0.84720 0.85668 0.86419 0.86925 0.88022 0.88802 0.89697 0.91033 0.91593 0.92485 0.93719 0.94399 0.95563 0.95949 0.97312 0.97975 0.99328 1.00108 1.00749 1.01228 1.01943 1.02259 1.03086 1.04418 1.05222 1.06914 1.07440 1.08307 1.08393 1.10248 1.11000 1.12534 1.12710 1.13476 1.13995 1.16802 1.16929 1.19793 1.20143 1.21309 1.23211 1.24217 1.25994 1.27461 1.28955 1.30731 1.32114 1.33233 1.34166 1.37888 1.38263 1.39735 1.40418 1.41963 1.43884 1.45839 1.46612 1.47869 1.48241 1.49348 1.49679 1.50889 1.51270 1.52234 1.53306 1.54214 1.54662 1.55186 1.55474 1.56073 1.56436 1.57240 1.57852 1.58216 1.58525 1.58966 1.59334 1.60350 1.60598 1.61462 1.62832 1.64220 1.64436 1.65105 1.65918 1.66835 1.68113 1.68967 1.71488 1.71795 1.72258 1.72932 1.73704 1.74648 1.75302 1.76326 1.76820 1.78715 1.79448 1.80655 1.80808 1.81457 1.82594 1.83542 1.84825 1.86427 1.88781 1.89387 1.90458 1.91260 1.91941 1.92258 1.93152 1.94584 1.95218 1.95605 1.96634 1.96876 1.97237 1.97607 1.98383 2.00410 2.01286 2.02369 2.03611 2.04532 2.04671 2.04959 2.05993 2.07729 2.08519 2.08694 2.10413 2.12871 2.15226 2.17169 2.17993 2.19340 2.21018 2.22021 2.23710 2.24921 2.26673 2.28713 2.29248 2.33214 2.34370 2.35674 2.37786 2.37971 2.39250 2.39338 2.39984 2.42120 2.43686 2.44722 2.46171 2.47121 2.48136 2.49640 2.50753 2.51626 2.53879 2.54382 2.55995 2.57357 2.57727 2.59170 2.60215 2.60311 2.60862 2.62706 2.63825 2.64477 2.66727 2.67765 2.67897 2.68794 2.69538 2.70422 2.70850 2.71806 2.72394 2.72749 2.73901 2.74496 2.76505 2.76908 2.77828 2.78010 2.79024 2.79619 2.80943 2.81834 2.82181 2.83544 2.84473 2.84714 2.85772 2.86481 2.87513 2.87889 2.90471 2.91044 2.92576 2.92764 2.93405 2.94877 2.97388 2.99629 3.00673 3.01587 3.03551 3.06610 3.08616 3.10606 3.11131 3.11863 3.15502 3.17142 3.18653 3.21190 3.23634 3.23848 3.28293 3.31600 3.33777 3.36439 3.37778 3.39274 3.41381 3.42068 3.43558 3.51133 3.52602 3.53280 3.57026 3.60662 3.63502 3.64075 3.69757 3.74539 3.79342 3.80914 3.80990 3.84632 3.85662 3.87043 3.91423 3.93032 3.98037 4.02197 4.03744 4.03991 4.05911 4.14912 4.16227 4.17616 4.20496 4.21581 4.29102 4.34388 4.35524 4.84061 4.84666 4.85956 5.07867 5.10475 5.11667 5.29017 5.39479 5.78845 5.82184 23.57719 23.64216 23.81727 23.86057 23.92039 23.93940 23.94766 23.96460 23.97914 23.98586 23.98636 24.06774 24.07188 24.08894 24.09845 24.18366 24.18743 35.63290 49.97178 50.01993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.138146 -0.447296 -0.006821 -0.024612 -0.009399 -0.152958 0.412567 0.001682 0.244170 -0.558227 -0.381986 -0.188288 0.309776 -0.286643 -0.217964 -0.607795 -0.350542 -0.635562 -0.236301 -0.082813 0.175252 0.165562 0.341446 0.161201 0.168397 0.158036 0.162539 0.162677 0.158401 0.173891 0.158340 0.179837 0.169017 0.161767 0.162525 0.188914 0.174370 0.167061 0.167925 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.138146 -0.447296 0.334625 0.150639 -0.009399 -0.152958 0.412567 0.167244 0.244170 -0.070593 0.101630 -0.188288 0.483667 -0.128303 -0.038127 -0.438777 -0.188776 -0.109754 -0.069240 0.085112 -0.00000 -1.02066349e-01 2.14511808e+00 -8.44454212e-01 4.14128443e+02 -7.98586299e-01 3.35097054e+02 8.10685218e+00 1.16982687e+00 2.21631353e+02 -0.0008 -0.0004 0.0007 1.2650 3.0513 8.4116 18.6907 28.5709 43.2285 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7134 28.5022 43.1665 56.2507 72.8844 91.4840 112.1651 148.1374 165.8656 179.2973 199.7267 217.7765 226.9821 255.2710 269.8503 281.9108 304.5554 347.8919 379.0539 407.7747 411.9766 444.9261 459.1121 465.4538 494.9423 514.9114 564.8118 605.0584 617.6612 629.6885 632.0785 679.0294 696.6536 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.469,.7121,-1.2235;1.2724,1.0026,-.822;.7234,-.6002,.7231;-4.8989,.5741,-1.4702;-2.8241,-.141,-.3658;-.6743,-.736,.5714;3.04,.0065,.4447;-1.4385,.055,-.2862;3.8454,1.127,.7332;-5.3443,1.9117,-2.0354;-5.1598,-.5832,-2.4251;1.6039,.1926,.0502;-3.4512,-1.1248,.4027;-1.2974,-1.725,1.3525;3.5817,-1.285,.478;-2.6691,-1.9054,1.2575;5.1878,.9001,1.0561;3.3063,2.5359,.7262;4.9252,-1.4843,.7841;5.7293,-.3846,1.0763;-5.3999,.4044,-.5128;-.9862,.825,-.8896;1.1288,-1.2035,1.4277;-4.8236,2.1236,-2.9736;-6.4185,1.8881,-2.2343;-5.1399,2.7189,-1.3283;-4.6772,-.3909,-3.3876;-6.2352,-.6884,-2.5909;-4.7823,-1.5276,-2.0288;-4.5165,-1.2941,.3466;-.7041,-2.3408,2.0189;2.9532,-2.1373,.2447;-3.1475,-2.671,1.8576;5.8174,1.7493,1.2998;3.9833,3.204,1.2617;3.1995,2.9103,-.2955;2.3207,2.5944,1.1941;5.3364,-2.4869,.7946;6.7756,-.5243,1.3241; Gaussian 16 28-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C17H19NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.469,.7121,-1.2235;1.2724,1.0026,-.822;.7234,-.6002,.7231;-4.8989,.5741,-1.4702;-2.8241,-.141,-.3658;-.6743,-.736,.5714;3.04,.0065,.4447;-1.4385,.055,-.2862;3.8454,1.127,.7332;-5.3443,1.9117,-2.0354;-5.1598,-.5832,-2.4251;1.6039,.1926,.0502;-3.4512,-1.1248,.4027;-1.2974,-1.725,1.3525;3.5817,-1.285,.478;-2.6691,-1.9054,1.2575;5.1878,.9001,1.0561;3.3063,2.5359,.7262;4.9252,-1.4843,.7841;5.7293,-.3846,1.0763;-5.3999,.4044,-.5128;-.9862,.825,-.8896;1.1288,-1.2035,1.4277;-4.8236,2.1236,-2.9736;-6.4185,1.8881,-2.2343;-5.1399,2.7189,-1.3283;-4.6772,-.3909,-3.3876;-6.2352,-.6884,-2.5909;-4.7823,-1.5276,-2.0288;-4.5165,-1.2941,.3466;-.7041,-2.3408,2.0189;2.9532,-2.1373,.2447;-3.1475,-2.671,1.8576;5.8174,1.7493,1.2998;3.9833,3.204,1.2617;3.1995,2.9103,-.2955;2.3207,2.5944,1.1941;5.3364,-2.4869,.7946;6.7756,-.5243,1.3241; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction mepronil CONF62 water 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 38 39 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 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 1 5.6000000 5.6000000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 72 72 1432.1748889761 39 39 39 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 -0.0351463904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.767211 0.000000 4.804954 2.293044 0.000000 1.457547 6.219972 6.148113 0.000000 1.370911 4.277533 3.739144 2.456779 0.000000 3.623450 2.958703 1.412373 4.871546 2.419552 0.000000 6.756361 2.391972 2.410922 8.186283 5.921724 3.789892 0.000000 2.330971 2.921310 2.474182 3.694004 1.401670 1.394678 4.538031 0.000000 7.583009 3.009146 3.568029 9.034597 6.877402 4.891274 1.409808 5.487113 0.000000 2.369522 6.788111 7.122865 1.518870 3.654077 5.967792 8.948576 4.664994 9.629729 0.000000 2.445516 6.815960 6.672540 1.522854 3.145090 5.396519 8.707479 4.339384 9.695039 2.531850 0.000000 5.256125 1.235701 1.362595 6.689059 4.460017 2.514745 1.500890 3.064042 2.522710 7.455350 7.244074 0.000000 2.453335 5.323305 4.219549 2.913693 1.396954 2.809069 6.589172 2.432509 7.643315 4.329882 3.347958 5.235786 0.000000 4.158264 4.332668 2.396781 5.120955 2.791479 1.405856 4.757638 2.423489 5.913185 6.409393 5.521958 3.713535 2.429255 0.000000 7.523041 3.500896 2.949410 8.897852 6.561641 4.292254 1.400837 5.251843 2.439750 9.808597 9.237634 2.505564 7.035108 4.976328 0.000000 3.694160 5.321279 3.673898 4.308197 2.402550 2.411934 6.075322 2.782131 7.204779 5.707027 4.638284 4.910930 1.397106 1.386744 6.329658 0.000000 8.953885 4.343776 4.721536 10.403336 8.203429 6.105342 2.405252 6.813484 1.399162 11.022927 11.017759 3.788996 8.897112 7.002573 2.772754 8.345123 0.000000 7.282304 2.980735 4.062886 8.717664 6.777916 5.154993 2.558981 5.449119 1.508589 9.102089 9.556872 2.974266 7.692100 6.304047 3.838866 7.464050 2.514958 0.000000 8.906076 4.701903 4.294295 10.287466 7.948529 5.653289 2.427251 6.634151 2.826199 11.177869 10.621602 3.792320 8.392799 6.253161 1.392305 7.620680 2.414138 4.334352 0.000000 9.544667 5.039072 5.022997 10.970948 8.677539 6.433028 2.789981 7.309360 2.439587 11.729416 11.439887 4.290073 9.234854 7.158693 2.404321 8.536846 1.394286 3.810932 1.393255 0.000000 2.080331 6.706106 6.326966 1.093804 2.636942 4.980677 8.503328 3.983174 9.356813 2.143172 2.165589 7.029536 2.640789 4.984361 9.192598 3.990806 10.714714 9.048477 10.576220 11.269666 0.000000 2.507774 2.266486 2.748543 3.963539 2.141435 2.160679 4.319755 1.077832 5.105759 4.635407 4.664791 2.826933 3.398227 3.409722 5.214164 3.859717 6.473687 4.895171 6.563417 7.101043 4.449676 0.000000 5.642547 3.154251 1.012340 6.920299 4.468887 2.050067 2.466469 3.333488 3.646107 7.974835 7.401007 2.018026 4.693913 2.482681 2.631652 3.865870 4.586825 4.383757 3.860873 4.686043 6.998138 3.736013 0.000000 2.624868 6.560977 7.200931 2.160257 3.990851 6.161263 8.831943 4.791684 9.480807 1.093707 2.782182 7.361044 4.882040 6.779419 9.704666 6.227120 10.861081 8.941656 11.053346 11.578248 3.056630 4.555811 8.116150 0.000000 3.332265 7.869407 8.120596 2.149365 4.530804 6.910429 10.009036 5.652949 10.711362 1.092712 2.779977 8.511904 4.983575 7.221169 10.836448 6.375104 12.104057 10.186008 12.213257 12.794274 2.490495 5.696378 8.940343 1.773588 0.000000 2.613390 6.657225 7.042902 2.163010 3.803718 5.957074 8.798379 4.677893 9.355196 1.092464 3.479570 7.332198 4.541106 6.457500 9.765221 5.845979 10.754253 8.694344 11.110147 11.556488 2.467685 4.586146 7.891576 1.778076 1.773661 0.000000 2.712912 6.627343 6.790284 2.157883 3.553553 5.640635 8.625553 4.506332 9.587538 2.752271 1.093742 7.184131 4.050663 5.972582 9.162532 5.282407 10.896395 9.445940 10.526433 11.323509 3.069031 4.619813 7.586656 2.552495 3.091265 3.758404 0.000000 3.388629 7.896273 7.707852 2.152967 4.109227 6.397334 9.783975 5.373276 10.768630 2.804023 1.093133 8.318791 4.111229 6.403613 10.302630 5.385946 12.095741 10.603674 11.686653 12.517506 2.492048 5.721621 8.404863 3.169563 2.607560 3.795208 1.774925 0.000000 2.718406 6.672107 6.224528 2.177763 2.919341 4.925800 8.346233 4.089264 9.439962 3.484908 1.091560 6.932861 2.801078 4.859678 8.734907 3.925341 10.715037 9.461859 10.106910 11.020009 2.532251 4.609047 6.855125 3.771683 3.793006 4.318757 1.774712 1.769493 0.000000 2.754534 6.336561 5.299019 2.633859 2.168264 3.889085 7.668283 3.419738 8.713989 4.078747 2.932825 6.305372 1.080176 3.400050 8.099294 2.148626 9.974538 8.718335 9.453802 10.311946 2.098535 4.299124 5.748588 4.774786 4.517218 4.392966 3.845246 3.456787 2.401586 0.000000 5.241961 4.812063 2.597370 6.185999 3.875594 2.161365 4.691102 3.404754 5.863184 7.486781 6.533863 3.952293 3.411355 1.084116 4.675200 2.151803 6.792982 6.444883 5.826498 6.789980 5.999635 4.308270 2.236571 7.862935 8.284175 7.515322 6.987008 7.387352 5.803146 4.292621 0.000000 7.177775 3.717876 2.750237 8.482235 6.142949 3.902487 2.154838 4.937145 3.419136 9.510089 8.681256 2.699443 6.485896 4.411929 1.084374 5.717509 3.857109 4.711243 2.146198 3.386734 8.764031 5.057745 2.366492 9.433540 10.496606 9.568474 8.629463 9.724515 8.085692 7.517896 4.070092 0.000000 4.587180 6.341277 4.534215 4.967130 3.383643 3.393478 6.888488 3.866209 8.036844 6.401739 5.172007 5.834639 2.144759 2.138511 7.007648 1.084080 9.103443 8.369228 8.229852 9.199788 4.488888 4.943781 4.541475 7.009839 6.944694 6.570437 5.920409 5.766560 4.368498 2.460314 2.470906 6.332918 0.000000 9.678827 5.071165 5.639312 11.130691 9.001270 6.989166 3.388556 7.617988 2.144011 11.650421 11.824270 4.662406 9.745311 7.917886 3.857506 9.240015 1.084865 2.693235 3.393789 2.147372 11.442042 7.206622 5.542441 11.473107 12.736761 11.309653 11.691389 12.897397 11.583171 10.814819 7.731467 4.941878 10.010989 0.000000 8.241488 4.066558 5.038764 9.657780 7.757470 6.139401 3.432385 6.458157 2.147566 9.977193 10.560822 4.024609 8.645630 7.224111 4.574502 8.388019 2.607876 1.091504 4.805728 3.995090 9.951358 5.914604 5.253743 9.831902 11.052151 9.496069 10.466301 11.593500 10.490475 9.660057 7.299928 5.533946 9.258449 2.341249 0.000000 7.082553 2.762290 4.415033 8.510123 6.752751 5.390070 3.000874 5.446481 2.157627 8.776175 9.306875 3.170374 7.810297 6.665079 4.283019 7.748713 3.133798 1.093309 4.843082 4.374641 8.959681 4.713921 4.917400 8.494817 9.864578 8.405301 9.083071 10.355311 9.295607 8.810593 6.940330 5.082365 8.721908 3.278074 1.767873 0.000000 6.550480 2.774449 3.602670 7.956335 6.032022 4.522068 2.788631 4.771974 2.165728 8.345550 8.896852 2.755174 6.911836 5.636727 4.141554 6.719377 3.333137 1.092527 4.856670 4.528426 8.204693 4.290432 3.987445 8.284495 9.414164 7.876456 8.881178 9.914936 8.822168 7.911186 5.846872 4.867303 7.620159 3.598880 1.772058 1.758090 0.000000 9.583444 5.595267 4.984459 10.920636 8.569953 6.264499 3.407748 7.316338 3.909877 11.892582 11.142749 4.654614 8.901175 6.700679 2.150328 8.039905 3.400299 5.418037 1.083708 2.157153 11.195373 7.333494 4.444350 11.776319 12.903208 11.889484 11.052481 12.190043 10.548908 9.934983 6.165096 2.470659 8.552270 4.293222 5.868137 5.906254 5.922296 0.000000 10.628767 6.101050 6.082447 12.054357 9.754830 7.490754 3.874200 8.390446 3.414926 12.810578 12.510504 5.374276 10.285716 8.161792 3.390478 9.545295 2.149830 4.664626 2.153345 1.084270 12.348180 8.183233 5.688454 12.649989 13.876779 12.630577 12.384853 13.587962 12.076092 11.360432 7.728387 4.286853 10.166657 2.467382 4.658411 5.216066 5.439566 2.490634 0.000000 C17H19NO2 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 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6011,-.8339,.0788;1.1118,-1.3587,.5674;.9141,.778,-.2409;-5.0506,-.6812,.0638;-2.7849,.2338,-.1918;-.4828,.9646,-.3345;3.1131,-.0946,.2233;-1.4156,-.0359,-.0622;3.9669,-1.0665,-.3371;-5.6053,-2.0871,-.0866;-5.5219,.0028,1.3402;1.6259,-.2961,.202;-3.2291,1.4976,-.5879;-.9204,2.238,-.7387;3.6436,1.0433,.8447;-2.2795,2.486,-.8585;5.3465,-.8487,-.2545;3.4452,-2.3005,-1.0305;5.0207,1.229,.9308;5.8739,.2777,.3756;-5.3267,-.0907,-.8145;-1.1058,-1.0225,.2416;1.4637,1.5776,-.5295;-5.3056,-2.7098,.7611;-6.6969,-2.0507,-.1194;-5.2456,-2.5494,-1.0087;-5.2648,-.6087,2.2098;-6.6076,.127,1.312;-5.0694,.9887,1.4616;-4.2809,1.7241,-.6843;-.1961,3.0165,-.95;2.9756,1.7784,1.28;-2.6155,3.4696,-1.1665;6.0179,-1.5768,-.6975;4.227,-2.7489,-1.6462;3.1153,-3.0486,-.3046;2.5887,-2.0739,-1.6697;5.42,2.107,1.4249;6.9486,.4121,.4278; 0.8595801 0.1320421 0.1204456 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= 554 RedAO= T EigKep= 1.26D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.65D-07 NBFU= 551 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= 567 567 567 567 567 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -864.760467520016 -864.760467520 1 8.609343909452e+02 -4.877722682727e+03 1.719875926427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774198998 LenY= 3773868948 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. PT639.200S 2022-09-28T23:00:13.000 -19.15225 -19.10912 -14.36270 -10.29417 -10.24133 -10.23091 -10.22763 -10.19478 -10.19234 -10.18390 -10.18052 -10.17949 -10.17688 -10.17554 -10.17292 -10.17194 -10.17150 -10.16052 -10.15532 -10.15459 -1.06299 -1.05755 -0.95451 -0.87100 -0.85590 -0.79476 -0.78057 -0.77379 -0.74778 -0.73914 -0.69258 -0.68908 -0.65917 -0.63247 -0.62375 -0.60170 -0.58280 -0.57124 -0.54607 -0.53049 -0.49742 -0.49201 -0.48617 -0.47836 -0.47073 -0.45764 -0.45038 -0.43815 -0.43312 -0.43002 -0.42198 -0.41801 -0.41409 -0.39945 -0.39164 -0.39062 -0.38652 -0.38058 -0.37053 -0.36593 -0.36252 -0.35687 -0.35535 -0.34823 -0.33602 -0.32495 -0.30615 -0.28165 -0.26343 -0.25454 -0.24331 -0.22630 -0.04956 -0.01952 -0.01564 -0.00711 0.00485 0.01419 0.02105 0.02414 0.02745 0.03316 0.03362 0.04047 0.04147 0.04453 0.04918 0.05215 0.05829 0.05997 0.06481 0.06518 0.07024 0.07387 0.07861 0.08160 0.08341 0.08714 0.09407 0.09621 0.10180 0.10571 0.10951 0.11482 0.11607 0.11954 0.11961 0.12585 0.12747 0.12910 0.13067 0.13486 0.14185 0.14590 0.15292 0.15449 0.15516 0.15725 0.16140 0.16747 0.16884 0.17171 0.17538 0.17662 0.17876 0.18218 0.18578 0.18916 0.19645 0.20076 0.20313 0.20491 0.20575 0.20743 0.21295 0.21414 0.21579 0.21941 0.22055 0.22209 0.22458 0.22766 0.23196 0.23410 0.23734 0.23951 0.24201 0.24827 0.25018 0.25314 0.25438 0.25658 0.26069 0.26335 0.26641 0.27047 0.27523 0.27730 0.28473 0.28727 0.28880 0.29072 0.29707 0.29838 0.30151 0.30328 0.30859 0.31155 0.31650 0.31824 0.32116 0.32472 0.32916 0.33173 0.33831 0.34304 0.34722 0.34890 0.35896 0.36500 0.36559 0.37249 0.38014 0.38746 0.39326 0.40026 0.40824 0.41690 0.43021 0.44019 0.44896 0.45901 0.47245 0.47542 0.48945 0.49428 0.49771 0.50502 0.51405 0.52089 0.52481 0.52827 0.54005 0.54558 0.55036 0.55164 0.55842 0.56309 0.56704 0.57251 0.58066 0.58315 0.58443 0.59317 0.59593 0.60686 0.61333 0.62185 0.62897 0.63117 0.63674 0.64079 0.64681 0.65019 0.65124 0.66006 0.66514 0.67082 0.67185 0.67839 0.68648 0.68941 0.69566 0.70079 0.70146 0.70414 0.70520 0.70995 0.72015 0.72585 0.72982 0.73142 0.73715 0.74300 0.74764 0.75023 0.75879 0.76205 0.77524 0.78064 0.78846 0.79743 0.80716 0.81778 0.82396 0.83097 0.83797 0.84307 0.84720 0.85668 0.86419 0.86925 0.88022 0.88802 0.89697 0.91033 0.91593 0.92485 0.93719 0.94399 0.95563 0.95949 0.97312 0.97975 0.99328 1.00108 1.00749 1.01228 1.01943 1.02259 1.03086 1.04418 1.05222 1.06914 1.07440 1.08307 1.08393 1.10248 1.11000 1.12534 1.12710 1.13476 1.13995 1.16802 1.16929 1.19793 1.20143 1.21309 1.23211 1.24217 1.25994 1.27461 1.28955 1.30731 1.32114 1.33233 1.34166 1.37888 1.38263 1.39735 1.40418 1.41963 1.43884 1.45839 1.46612 1.47869 1.48241 1.49348 1.49679 1.50889 1.51270 1.52234 1.53306 1.54214 1.54662 1.55186 1.55474 1.56073 1.56436 1.57240 1.57852 1.58216 1.58525 1.58966 1.59334 1.60350 1.60598 1.61462 1.62832 1.64220 1.64436 1.65105 1.65918 1.66835 1.68113 1.68967 1.71488 1.71795 1.72258 1.72932 1.73704 1.74648 1.75302 1.76326 1.76820 1.78715 1.79448 1.80655 1.80808 1.81457 1.82594 1.83542 1.84825 1.86427 1.88781 1.89387 1.90458 1.91260 1.91941 1.92258 1.93152 1.94584 1.95218 1.95605 1.96634 1.96876 1.97237 1.97607 1.98383 2.00410 2.01286 2.02369 2.03611 2.04532 2.04671 2.04959 2.05993 2.07729 2.08519 2.08694 2.10413 2.12871 2.15226 2.17169 2.17993 2.19340 2.21018 2.22021 2.23710 2.24921 2.26673 2.28713 2.29248 2.33214 2.34370 2.35674 2.37786 2.37971 2.39250 2.39338 2.39984 2.42120 2.43686 2.44722 2.46171 2.47121 2.48136 2.49640 2.50753 2.51626 2.53879 2.54382 2.55995 2.57357 2.57727 2.59170 2.60215 2.60311 2.60862 2.62706 2.63825 2.64477 2.66727 2.67765 2.67897 2.68794 2.69538 2.70422 2.70850 2.71806 2.72394 2.72749 2.73901 2.74496 2.76505 2.76908 2.77828 2.78010 2.79024 2.79619 2.80943 2.81834 2.82181 2.83544 2.84473 2.84714 2.85772 2.86481 2.87513 2.87889 2.90471 2.91044 2.92576 2.92764 2.93405 2.94877 2.97388 2.99629 3.00673 3.01587 3.03551 3.06610 3.08616 3.10606 3.11131 3.11863 3.15502 3.17142 3.18653 3.21190 3.23634 3.23848 3.28293 3.31600 3.33777 3.36439 3.37778 3.39274 3.41381 3.42068 3.43558 3.51133 3.52602 3.53280 3.57026 3.60662 3.63502 3.64075 3.69757 3.74539 3.79342 3.80914 3.80990 3.84632 3.85662 3.87043 3.91423 3.93032 3.98037 4.02197 4.03744 4.03991 4.05911 4.14912 4.16227 4.17616 4.20496 4.21581 4.29102 4.34388 4.35524 4.84061 4.84666 4.85956 5.07867 5.10475 5.11667 5.29017 5.39479 5.78845 5.82184 23.57719 23.64216 23.81727 23.86057 23.92039 23.93940 23.94766 23.96460 23.97914 23.98586 23.98636 24.06774 24.07188 24.08894 24.09845 24.18366 24.18743 35.63290 49.97178 50.01993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.138145 -0.447296 -0.006821 -0.024612 -0.009398 -0.152958 0.412568 0.001682 0.244170 -0.558227 -0.381986 -0.188288 0.309776 -0.286643 -0.217964 -0.607795 -0.350542 -0.635562 -0.236301 -0.082813 0.175252 0.165562 0.341446 0.161201 0.168397 0.158036 0.162539 0.162677 0.158401 0.173891 0.158340 0.179837 0.169017 0.161767 0.162525 0.188914 0.174370 0.167061 0.167925 -0.00000 -0.2594 5.4523 -2.1464 5.8654 -76.7328 -113.0798 -123.2566 1.7941 -1.6468 3.3423 27.6236 -8.7234 -18.9002 1.7941 -1.6468 3.3423 -66.4823 23.0276 2.6291 4.9160 5.2459 -7.6560 -9.0199 -2.2624 -12.3709 26.3711 -8451.0773 -1408.8632 -484.5531 29.1292 9.3236 -7.9530 -18.0304 -25.8855 12.0366 -1852.6565 -1845.3149 -315.5125 84.3929 13.6156 22.4831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-09-28T00:00:00.000 0 Wavefunction mepronil CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-864.7604675 RMSD=5.394e-09 Dipole=-0.4638172,-1.595059,1.6017838 Quadrupole=18.0757232,-5.9270693,-12.1486539,-0.3013134,9.135029,-1.3566565 PG=C01 [X(C17H19N1O2)] 0 -3.4690340712 0.7121499075 -1.2234655619 0 1.2723547315 1.0026475386 -0.8220396723 0 0.7233595257 -0.6002440715 0.7230792635 0 -4.8988847126 0.5740589272 -1.4702450459 0 -2.8241273671 -0.1410151843 -0.3657939864 0 -0.6742757877 -0.7359628466 0.5714400702 0 3.0400214051 0.0064697718 0.4446549049 0 -1.4385138774 0.0549773027 -0.2861615689 0 3.8454273681 1.1270132981 0.7332063905 0 -5.3442806051 1.9116569668 -2.0354177677 0 -5.1597977922 -0.5832149343 -2.4250881735 0 1.6038956287 0.1925930426 0.0502274745 0 -3.4511844913 -1.1247564108 0.40266697 0 -1.297385518 -1.7249517275 1.3525070776 0 3.5816955153 -1.2849727274 0.4779650195 0 -2.6690589136 -1.9053753509 1.2575456403 0 5.1877801506 0.9000772464 1.0560751611 0 3.3062557763 2.5359440616 0.7261945668 0 4.9252322484 -1.4842768391 0.7840687925 0 5.7292815342 -0.384602915 1.0762709285 0 -5.3998521782 0.4044063886 -0.5128236294 0 -0.986151805 0.825029979 -0.8895754867 0 1.1287565942 -1.2035312345 1.4277282257 0 -4.8236069185 2.1235623577 -2.9736019163 0 -6.4184827772 1.8881385464 -2.234304898 0 -5.1398846196 2.718908245 -1.3282791112 0 -4.6772412249 -0.390879403 -3.3875942774 0 -6.2351511464 -0.6884114269 -2.5908821974 0 -4.7822710909 -1.5276286764 -2.0287810586 0 -4.5165279849 -1.2941129464 0.3466062508 0 -0.7041209954 -2.340756856 2.0189364713 0 2.9532367218 -2.1373131193 0.2446778831 0 -3.1475374724 -2.6710134472 1.8576168232 0 5.8173731035 1.7492893237 1.2997624749 0 3.9832719706 3.2039626218 1.261714789 0 3.1995276419 2.9102605802 -0.295480578 0 2.3207257708 2.5944076873 1.1940910148 0 5.3364136302 -2.486893883 0.794602905 0 6.7755635706 -0.5243095551 1.3240984231 Gaussian 16 28-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C17H19NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.469,.7121,-1.2235;1.2724,1.0026,-.822;.7234,-.6002,.7231;-4.8989,.5741,-1.4702;-2.8241,-.141,-.3658;-.6743,-.736,.5714;3.04,.0065,.4447;-1.4385,.055,-.2862;3.8454,1.127,.7332;-5.3443,1.9117,-2.0354;-5.1598,-.5832,-2.4251;1.6039,.1926,.0502;-3.4512,-1.1248,.4027;-1.2974,-1.725,1.3525;3.5817,-1.285,.478;-2.6691,-1.9054,1.2575;5.1878,.9001,1.0561;3.3063,2.5359,.7262;4.9252,-1.4843,.7841;5.7293,-.3846,1.0763;-5.3999,.4044,-.5128;-.9862,.825,-.8896;1.1288,-1.2035,1.4277;-4.8236,2.1236,-2.9736;-6.4185,1.8881,-2.2343;-5.1399,2.7189,-1.3283;-4.6772,-.3909,-3.3876;-6.2352,-.6884,-2.5909;-4.7823,-1.5276,-2.0288;-4.5165,-1.2941,.3466;-.7041,-2.3408,2.0189;2.9532,-2.1373,.2447;-3.1475,-2.671,1.8576;5.8174,1.7493,1.2998;3.9833,3.204,1.2617;3.1995,2.9103,-.2955;2.3207,2.5944,1.1941;5.3364,-2.4869,.7946;6.7756,-.5243,1.3241; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 mepronil CONF62 water 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 38 39 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 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 1 5.6000000 5.6000000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 72 72 1432.1748889761 39 39 39 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 -0.0351463904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.767211 0.000000 4.804954 2.293044 0.000000 1.457547 6.219972 6.148113 0.000000 1.370911 4.277533 3.739144 2.456779 0.000000 3.623450 2.958703 1.412373 4.871546 2.419552 0.000000 6.756361 2.391972 2.410922 8.186283 5.921724 3.789892 0.000000 2.330971 2.921310 2.474182 3.694004 1.401670 1.394678 4.538031 0.000000 7.583009 3.009146 3.568029 9.034597 6.877402 4.891274 1.409808 5.487113 0.000000 2.369522 6.788111 7.122865 1.518870 3.654077 5.967792 8.948576 4.664994 9.629729 0.000000 2.445516 6.815960 6.672540 1.522854 3.145090 5.396519 8.707479 4.339384 9.695039 2.531850 0.000000 5.256125 1.235701 1.362595 6.689059 4.460017 2.514745 1.500890 3.064042 2.522710 7.455350 7.244074 0.000000 2.453335 5.323305 4.219549 2.913693 1.396954 2.809069 6.589172 2.432509 7.643315 4.329882 3.347958 5.235786 0.000000 4.158264 4.332668 2.396781 5.120955 2.791479 1.405856 4.757638 2.423489 5.913185 6.409393 5.521958 3.713535 2.429255 0.000000 7.523041 3.500896 2.949410 8.897852 6.561641 4.292254 1.400837 5.251843 2.439750 9.808597 9.237634 2.505564 7.035108 4.976328 0.000000 3.694160 5.321279 3.673898 4.308197 2.402550 2.411934 6.075322 2.782131 7.204779 5.707027 4.638284 4.910930 1.397106 1.386744 6.329658 0.000000 8.953885 4.343776 4.721536 10.403336 8.203429 6.105342 2.405252 6.813484 1.399162 11.022927 11.017759 3.788996 8.897112 7.002573 2.772754 8.345123 0.000000 7.282304 2.980735 4.062886 8.717664 6.777916 5.154993 2.558981 5.449119 1.508589 9.102089 9.556872 2.974266 7.692100 6.304047 3.838866 7.464050 2.514958 0.000000 8.906076 4.701903 4.294295 10.287466 7.948529 5.653289 2.427251 6.634151 2.826199 11.177869 10.621602 3.792320 8.392799 6.253161 1.392305 7.620680 2.414138 4.334352 0.000000 9.544667 5.039072 5.022997 10.970948 8.677539 6.433028 2.789981 7.309360 2.439587 11.729416 11.439887 4.290073 9.234854 7.158693 2.404321 8.536846 1.394286 3.810932 1.393255 0.000000 2.080331 6.706106 6.326966 1.093804 2.636942 4.980677 8.503328 3.983174 9.356813 2.143172 2.165589 7.029536 2.640789 4.984361 9.192598 3.990806 10.714714 9.048477 10.576220 11.269666 0.000000 2.507774 2.266486 2.748543 3.963539 2.141435 2.160679 4.319755 1.077832 5.105759 4.635407 4.664791 2.826933 3.398227 3.409722 5.214164 3.859717 6.473687 4.895171 6.563417 7.101043 4.449676 0.000000 5.642547 3.154251 1.012340 6.920299 4.468887 2.050067 2.466469 3.333488 3.646107 7.974835 7.401007 2.018026 4.693913 2.482681 2.631652 3.865870 4.586825 4.383757 3.860873 4.686043 6.998138 3.736013 0.000000 2.624868 6.560977 7.200931 2.160257 3.990851 6.161263 8.831943 4.791684 9.480807 1.093707 2.782182 7.361044 4.882040 6.779419 9.704666 6.227120 10.861081 8.941656 11.053346 11.578248 3.056630 4.555811 8.116150 0.000000 3.332265 7.869407 8.120596 2.149365 4.530804 6.910429 10.009036 5.652949 10.711362 1.092712 2.779977 8.511904 4.983575 7.221169 10.836448 6.375104 12.104057 10.186008 12.213257 12.794274 2.490495 5.696378 8.940343 1.773588 0.000000 2.613390 6.657225 7.042902 2.163010 3.803718 5.957074 8.798379 4.677893 9.355196 1.092464 3.479570 7.332198 4.541106 6.457500 9.765221 5.845979 10.754253 8.694344 11.110147 11.556488 2.467685 4.586146 7.891576 1.778076 1.773661 0.000000 2.712912 6.627343 6.790284 2.157883 3.553553 5.640635 8.625553 4.506332 9.587538 2.752271 1.093742 7.184131 4.050663 5.972582 9.162532 5.282407 10.896395 9.445940 10.526433 11.323509 3.069031 4.619813 7.586656 2.552495 3.091265 3.758404 0.000000 3.388629 7.896273 7.707852 2.152967 4.109227 6.397334 9.783975 5.373276 10.768630 2.804023 1.093133 8.318791 4.111229 6.403613 10.302630 5.385946 12.095741 10.603674 11.686653 12.517506 2.492048 5.721621 8.404863 3.169563 2.607560 3.795208 1.774925 0.000000 2.718406 6.672107 6.224528 2.177763 2.919341 4.925800 8.346233 4.089264 9.439962 3.484908 1.091560 6.932861 2.801078 4.859678 8.734907 3.925341 10.715037 9.461859 10.106910 11.020009 2.532251 4.609047 6.855125 3.771683 3.793006 4.318757 1.774712 1.769493 0.000000 2.754534 6.336561 5.299019 2.633859 2.168264 3.889085 7.668283 3.419738 8.713989 4.078747 2.932825 6.305372 1.080176 3.400050 8.099294 2.148626 9.974538 8.718335 9.453802 10.311946 2.098535 4.299124 5.748588 4.774786 4.517218 4.392966 3.845246 3.456787 2.401586 0.000000 5.241961 4.812063 2.597370 6.185999 3.875594 2.161365 4.691102 3.404754 5.863184 7.486781 6.533863 3.952293 3.411355 1.084116 4.675200 2.151803 6.792982 6.444883 5.826498 6.789980 5.999635 4.308270 2.236571 7.862935 8.284175 7.515322 6.987008 7.387352 5.803146 4.292621 0.000000 7.177775 3.717876 2.750237 8.482235 6.142949 3.902487 2.154838 4.937145 3.419136 9.510089 8.681256 2.699443 6.485896 4.411929 1.084374 5.717509 3.857109 4.711243 2.146198 3.386734 8.764031 5.057745 2.366492 9.433540 10.496606 9.568474 8.629463 9.724515 8.085692 7.517896 4.070092 0.000000 4.587180 6.341277 4.534215 4.967130 3.383643 3.393478 6.888488 3.866209 8.036844 6.401739 5.172007 5.834639 2.144759 2.138511 7.007648 1.084080 9.103443 8.369228 8.229852 9.199788 4.488888 4.943781 4.541475 7.009839 6.944694 6.570437 5.920409 5.766560 4.368498 2.460314 2.470906 6.332918 0.000000 9.678827 5.071165 5.639312 11.130691 9.001270 6.989166 3.388556 7.617988 2.144011 11.650421 11.824270 4.662406 9.745311 7.917886 3.857506 9.240015 1.084865 2.693235 3.393789 2.147372 11.442042 7.206622 5.542441 11.473107 12.736761 11.309653 11.691389 12.897397 11.583171 10.814819 7.731467 4.941878 10.010989 0.000000 8.241488 4.066558 5.038764 9.657780 7.757470 6.139401 3.432385 6.458157 2.147566 9.977193 10.560822 4.024609 8.645630 7.224111 4.574502 8.388019 2.607876 1.091504 4.805728 3.995090 9.951358 5.914604 5.253743 9.831902 11.052151 9.496069 10.466301 11.593500 10.490475 9.660057 7.299928 5.533946 9.258449 2.341249 0.000000 7.082553 2.762290 4.415033 8.510123 6.752751 5.390070 3.000874 5.446481 2.157627 8.776175 9.306875 3.170374 7.810297 6.665079 4.283019 7.748713 3.133798 1.093309 4.843082 4.374641 8.959681 4.713921 4.917400 8.494817 9.864578 8.405301 9.083071 10.355311 9.295607 8.810593 6.940330 5.082365 8.721908 3.278074 1.767873 0.000000 6.550480 2.774449 3.602670 7.956335 6.032022 4.522068 2.788631 4.771974 2.165728 8.345550 8.896852 2.755174 6.911836 5.636727 4.141554 6.719377 3.333137 1.092527 4.856670 4.528426 8.204693 4.290432 3.987445 8.284495 9.414164 7.876456 8.881178 9.914936 8.822168 7.911186 5.846872 4.867303 7.620159 3.598880 1.772058 1.758090 0.000000 9.583444 5.595267 4.984459 10.920636 8.569953 6.264499 3.407748 7.316338 3.909877 11.892582 11.142749 4.654614 8.901175 6.700679 2.150328 8.039905 3.400299 5.418037 1.083708 2.157153 11.195373 7.333494 4.444350 11.776319 12.903208 11.889484 11.052481 12.190043 10.548908 9.934983 6.165096 2.470659 8.552270 4.293222 5.868137 5.906254 5.922296 0.000000 10.628767 6.101050 6.082447 12.054357 9.754830 7.490754 3.874200 8.390446 3.414926 12.810578 12.510504 5.374276 10.285716 8.161792 3.390478 9.545295 2.149830 4.664626 2.153345 1.084270 12.348180 8.183233 5.688454 12.649989 13.876779 12.630577 12.384853 13.587962 12.076092 11.360432 7.728387 4.286853 10.166657 2.467382 4.658411 5.216066 5.439566 2.490634 0.000000 C17H19NO2 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 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6011,-.8339,.0788;1.1118,-1.3587,.5674;.9141,.778,-.2409;-5.0506,-.6812,.0638;-2.7849,.2338,-.1918;-.4828,.9646,-.3345;3.1131,-.0946,.2233;-1.4156,-.0359,-.0622;3.9669,-1.0665,-.3371;-5.6053,-2.0871,-.0866;-5.5219,.0028,1.3402;1.6259,-.2961,.202;-3.2291,1.4976,-.5879;-.9204,2.238,-.7387;3.6436,1.0433,.8447;-2.2795,2.486,-.8585;5.3465,-.8487,-.2545;3.4452,-2.3005,-1.0305;5.0207,1.229,.9308;5.8739,.2777,.3756;-5.3267,-.0907,-.8145;-1.1058,-1.0225,.2416;1.4637,1.5776,-.5295;-5.3056,-2.7098,.7611;-6.6969,-2.0507,-.1194;-5.2456,-2.5494,-1.0087;-5.2648,-.6087,2.2098;-6.6076,.127,1.312;-5.0694,.9887,1.4616;-4.2809,1.7241,-.6843;-.1961,3.0165,-.95;2.9756,1.7784,1.28;-2.6155,3.4696,-1.1665;6.0179,-1.5768,-.6975;4.227,-2.7489,-1.6462;3.1153,-3.0486,-.3046;2.5887,-2.0739,-1.6697;5.42,2.107,1.4249;6.9486,.4121,.4278; 0.8595801 0.1320421 0.1204456 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= 554 RedAO= T EigKep= 1.26D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.65D-07 NBFU= 551 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= 567 567 567 567 567 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -864.760467520015 -864.760467520 1 8.609343909452e+02 -4.877722682727e+03 1.719875926427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774198998 LenY= 3773868948 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 4.2815 289.58 0.2453 0.000 72 73 0.68824 -864.603123871 2 Singlet-A 4.6300 267.78 0.2558 0.000 71 73 0.64482 71 76 0.10531 72 75 0.20082 3 Singlet-A 4.8137 257.57 0.0090 0.000 68 73 0.25935 69 74 0.13380 70 73 0.58352 72 75 0.15272 4 Singlet-A 4.8804 254.05 0.0180 0.000 68 73 0.37121 69 73 0.50099 69 74 -0.12461 70 73 -0.20191 70 74 -0.11602 72 74 0.11601 5 Singlet-A 5.0545 245.29 0.1681 0.000 68 73 -0.15004 71 73 -0.25139 71 76 0.20741 72 74 0.23612 72 75 0.53612 6 Singlet-A 5.1603 240.27 0.0115 0.000 70 73 0.13516 72 74 0.63317 72 75 -0.23280 7 Singlet-A 5.3457 231.93 0.0438 0.000 68 73 0.44363 69 73 -0.34061 70 73 -0.19115 70 74 0.19223 71 74 -0.13852 71 75 -0.11039 71 76 0.13960 72 74 0.11141 72 76 0.18126 8 Singlet-A 5.4490 227.53 0.0582 0.000 68 73 -0.13367 69 73 0.11935 70 74 -0.12125 71 75 -0.30688 72 76 0.55743 72 77 -0.15745 9 Singlet-A 5.5714 222.54 0.0048 0.000 71 75 -0.16137 72 77 0.63550 72 78 0.16449 10 Singlet-A 5.6032 221.27 0.0095 0.000 69 73 -0.11829 71 74 0.65897 PT26501.600S 2022-09-28T23:27:58.000 -19.15225 -19.10912 -14.36270 -10.29417 -10.24133 -10.23091 -10.22763 -10.19478 -10.19234 -10.18390 -10.18052 -10.17949 -10.17688 -10.17554 -10.17292 -10.17194 -10.17150 -10.16052 -10.15532 -10.15459 -1.06299 -1.05755 -0.95451 -0.87100 -0.85590 -0.79476 -0.78057 -0.77379 -0.74778 -0.73914 -0.69258 -0.68908 -0.65917 -0.63247 -0.62375 -0.60170 -0.58280 -0.57124 -0.54607 -0.53049 -0.49742 -0.49201 -0.48617 -0.47836 -0.47073 -0.45764 -0.45038 -0.43815 -0.43312 -0.43002 -0.42198 -0.41801 -0.41409 -0.39945 -0.39164 -0.39062 -0.38652 -0.38058 -0.37053 -0.36593 -0.36252 -0.35687 -0.35535 -0.34823 -0.33602 -0.32495 -0.30615 -0.28165 -0.26343 -0.25454 -0.24331 -0.22630 -0.04956 -0.01952 -0.01564 -0.00711 0.00485 0.01419 0.02105 0.02414 0.02745 0.03316 0.03362 0.04047 0.04147 0.04453 0.04918 0.05215 0.05829 0.05997 0.06481 0.06518 0.07024 0.07387 0.07861 0.08160 0.08341 0.08714 0.09407 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0.65124 0.66006 0.66514 0.67082 0.67185 0.67839 0.68648 0.68941 0.69566 0.70079 0.70146 0.70414 0.70520 0.70995 0.72015 0.72585 0.72982 0.73142 0.73715 0.74300 0.74764 0.75023 0.75879 0.76205 0.77524 0.78064 0.78846 0.79743 0.80716 0.81778 0.82396 0.83097 0.83797 0.84307 0.84720 0.85668 0.86419 0.86925 0.88022 0.88802 0.89697 0.91033 0.91593 0.92485 0.93719 0.94399 0.95563 0.95949 0.97312 0.97975 0.99328 1.00108 1.00749 1.01228 1.01943 1.02259 1.03086 1.04418 1.05222 1.06914 1.07440 1.08307 1.08393 1.10248 1.11000 1.12534 1.12710 1.13476 1.13995 1.16802 1.16929 1.19793 1.20143 1.21309 1.23211 1.24217 1.25994 1.27461 1.28955 1.30731 1.32114 1.33233 1.34166 1.37888 1.38263 1.39735 1.40418 1.41963 1.43884 1.45839 1.46612 1.47869 1.48241 1.49348 1.49679 1.50889 1.51270 1.52234 1.53306 1.54214 1.54662 1.55186 1.55474 1.56073 1.56436 1.57240 1.57852 1.58216 1.58525 1.58966 1.59334 1.60350 1.60598 1.61462 1.62832 1.64220 1.64436 1.65105 1.65918 1.66835 1.68113 1.68967 1.71488 1.71795 1.72258 1.72932 1.73704 1.74648 1.75302 1.76326 1.76820 1.78715 1.79448 1.80655 1.80808 1.81457 1.82594 1.83542 1.84825 1.86427 1.88781 1.89387 1.90458 1.91260 1.91941 1.92258 1.93152 1.94584 1.95218 1.95605 1.96634 1.96876 1.97237 1.97607 1.98383 2.00410 2.01286 2.02369 2.03611 2.04532 2.04671 2.04959 2.05993 2.07729 2.08519 2.08694 2.10413 2.12871 2.15226 2.17169 2.17993 2.19340 2.21018 2.22021 2.23710 2.24921 2.26673 2.28713 2.29248 2.33214 2.34370 2.35674 2.37786 2.37971 2.39250 2.39338 2.39984 2.42120 2.43686 2.44722 2.46171 2.47121 2.48136 2.49640 2.50753 2.51626 2.53879 2.54382 2.55995 2.57357 2.57727 2.59170 2.60215 2.60311 2.60862 2.62706 2.63825 2.64477 2.66727 2.67765 2.67897 2.68794 2.69538 2.70422 2.70850 2.71806 2.72394 2.72749 2.73901 2.74496 2.76505 2.76908 2.77828 2.78010 2.79024 2.79619 2.80943 2.81834 2.82181 2.83544 2.84473 2.84714 2.85772 2.86481 2.87513 2.87889 2.90471 2.91044 2.92576 2.92764 2.93405 2.94877 2.97388 2.99629 3.00673 3.01587 3.03551 3.06610 3.08616 3.10606 3.11131 3.11863 3.15502 3.17142 3.18653 3.21190 3.23634 3.23848 3.28293 3.31600 3.33777 3.36439 3.37778 3.39274 3.41381 3.42068 3.43558 3.51133 3.52602 3.53280 3.57026 3.60662 3.63502 3.64075 3.69757 3.74539 3.79342 3.80914 3.80990 3.84632 3.85662 3.87043 3.91423 3.93032 3.98037 4.02197 4.03744 4.03991 4.05911 4.14912 4.16227 4.17616 4.20496 4.21581 4.29102 4.34388 4.35524 4.84061 4.84666 4.85956 5.07867 5.10475 5.11667 5.29017 5.39479 5.78845 5.82184 23.57719 23.64216 23.81727 23.86057 23.92039 23.93940 23.94766 23.96460 23.97914 23.98586 23.98636 24.06774 24.07188 24.08894 24.09845 24.18366 24.18743 35.63290 49.97178 50.01993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.138145 -0.447296 -0.006821 -0.024612 -0.009399 -0.152958 0.412568 0.001682 0.244170 -0.558227 -0.381986 -0.188288 0.309776 -0.286643 -0.217964 -0.607795 -0.350542 -0.635562 -0.236301 -0.082813 0.175252 0.165562 0.341446 0.161201 0.168397 0.158036 0.162539 0.162677 0.158401 0.173891 0.158340 0.179837 0.169017 0.161767 0.162525 0.188914 0.174370 0.167061 0.167925 -0.00000 -0.2594 5.4523 -2.1464 5.8654 -76.7328 -113.0798 -123.2566 1.7941 -1.6468 3.3423 27.6236 -8.7234 -18.9002 1.7941 -1.6468 3.3423 -66.4823 23.0276 2.6291 4.9160 5.2459 -7.6560 -9.0199 -2.2624 -12.3709 26.3711 -8451.0773 -1408.8632 -484.5531 29.1292 9.3236 -7.9530 -18.0304 -25.8855 12.0366 -1852.6565 -1845.3149 -315.5125 84.3929 13.6156 22.4831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-09-28T00:00:00.000 0 Electronicspectrum mepronil CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-864.7604675 RMSD=5.594e-09 PG=C01 [X(C17H19N1O2)] 0 -3.4690340712 0.7121499075 -1.2234655619 0 1.2723547315 1.0026475386 -0.8220396723 0 0.7233595257 -0.6002440715 0.7230792635 0 -4.8988847126 0.5740589272 -1.4702450459 0 -2.8241273671 -0.1410151843 -0.3657939864 0 -0.6742757877 -0.7359628466 0.5714400702 0 3.0400214051 0.0064697718 0.4446549049 0 -1.4385138774 0.0549773027 -0.2861615689 0 3.8454273681 1.1270132981 0.7332063905 0 -5.3442806051 1.9116569668 -2.0354177677 0 -5.1597977922 -0.5832149343 -2.4250881735 0 1.6038956287 0.1925930426 0.0502274745 0 -3.4511844913 -1.1247564108 0.40266697 0 -1.297385518 -1.7249517275 1.3525070776 0 3.5816955153 -1.2849727274 0.4779650195 0 -2.6690589136 -1.9053753509 1.2575456403 0 5.1877801506 0.9000772464 1.0560751611 0 3.3062557763 2.5359440616 0.7261945668 0 4.9252322484 -1.4842768391 0.7840687925 0 5.7292815342 -0.384602915 1.0762709285 0 -5.3998521782 0.4044063886 -0.5128236294 0 -0.986151805 0.825029979 -0.8895754867 0 1.1287565942 -1.2035312345 1.4277282257 0 -4.8236069185 2.1235623577 -2.9736019163 0 -6.4184827772 1.8881385464 -2.234304898 0 -5.1398846196 2.718908245 -1.3282791112 0 -4.6772412249 -0.390879403 -3.3875942774 0 -6.2351511464 -0.6884114269 -2.5908821974 0 -4.7822710909 -1.5276286764 -2.0287810586 0 -4.5165279849 -1.2941129464 0.3466062508 0 -0.7041209954 -2.340756856 2.0189364713 0 2.9532367218 -2.1373131193 0.2446778831 0 -3.1475374724 -2.6710134472 1.8576168232 0 5.8173731035 1.7492893237 1.2997624749 0 3.9832719706 3.2039626218 1.261714789 0 3.1995276419 2.9102605802 -0.295480578 0 2.3207257708 2.5944076873 1.1940910148 0 5.3364136302 -2.486893883 0.794602905 0 6.7755635706 -0.5243095551 1.3240984231 Gaussian 16 28-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C17H19NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.469,.7121,-1.2235;1.2724,1.0026,-.822;.7234,-.6002,.7231;-4.8989,.5741,-1.4702;-2.8241,-.141,-.3658;-.6743,-.736,.5714;3.04,.0065,.4447;-1.4385,.055,-.2862;3.8454,1.127,.7332;-5.3443,1.9117,-2.0354;-5.1598,-.5832,-2.4251;1.6039,.1926,.0502;-3.4512,-1.1248,.4027;-1.2974,-1.725,1.3525;3.5817,-1.285,.478;-2.6691,-1.9054,1.2575;5.1878,.9001,1.0561;3.3063,2.5359,.7262;4.9252,-1.4843,.7841;5.7293,-.3846,1.0763;-5.3999,.4044,-.5128;-.9862,.825,-.8896;1.1288,-1.2035,1.4277;-4.8236,2.1236,-2.9736;-6.4185,1.8881,-2.2343;-5.1399,2.7189,-1.3283;-4.6772,-.3909,-3.3876;-6.2352,-.6884,-2.5909;-4.7823,-1.5276,-2.0288;-4.5165,-1.2941,.3466;-.7041,-2.3408,2.0189;2.9532,-2.1373,.2447;-3.1475,-2.671,1.8576;5.8174,1.7493,1.2998;3.9833,3.204,1.2617;3.1995,2.9103,-.2955;2.3207,2.5944,1.1941;5.3364,-2.4869,.7946;6.7756,-.5243,1.3241; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point mepronil CONF62 water 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 38 39 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 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 1 5.6000000 5.6000000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1071 A 951 A 951 1369 1071 72 72 1432.1748889761 39 39 39 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 -0.0351463904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.767211 0.000000 4.804954 2.293044 0.000000 1.457547 6.219972 6.148113 0.000000 1.370911 4.277533 3.739144 2.456779 0.000000 3.623450 2.958703 1.412373 4.871546 2.419552 0.000000 6.756361 2.391972 2.410922 8.186283 5.921724 3.789892 0.000000 2.330971 2.921310 2.474182 3.694004 1.401670 1.394678 4.538031 0.000000 7.583009 3.009146 3.568029 9.034597 6.877402 4.891274 1.409808 5.487113 0.000000 2.369522 6.788111 7.122865 1.518870 3.654077 5.967792 8.948576 4.664994 9.629729 0.000000 2.445516 6.815960 6.672540 1.522854 3.145090 5.396519 8.707479 4.339384 9.695039 2.531850 0.000000 5.256125 1.235701 1.362595 6.689059 4.460017 2.514745 1.500890 3.064042 2.522710 7.455350 7.244074 0.000000 2.453335 5.323305 4.219549 2.913693 1.396954 2.809069 6.589172 2.432509 7.643315 4.329882 3.347958 5.235786 0.000000 4.158264 4.332668 2.396781 5.120955 2.791479 1.405856 4.757638 2.423489 5.913185 6.409393 5.521958 3.713535 2.429255 0.000000 7.523041 3.500896 2.949410 8.897852 6.561641 4.292254 1.400837 5.251843 2.439750 9.808597 9.237634 2.505564 7.035108 4.976328 0.000000 3.694160 5.321279 3.673898 4.308197 2.402550 2.411934 6.075322 2.782131 7.204779 5.707027 4.638284 4.910930 1.397106 1.386744 6.329658 0.000000 8.953885 4.343776 4.721536 10.403336 8.203429 6.105342 2.405252 6.813484 1.399162 11.022927 11.017759 3.788996 8.897112 7.002573 2.772754 8.345123 0.000000 7.282304 2.980735 4.062886 8.717664 6.777916 5.154993 2.558981 5.449119 1.508589 9.102089 9.556872 2.974266 7.692100 6.304047 3.838866 7.464050 2.514958 0.000000 8.906076 4.701903 4.294295 10.287466 7.948529 5.653289 2.427251 6.634151 2.826199 11.177869 10.621602 3.792320 8.392799 6.253161 1.392305 7.620680 2.414138 4.334352 0.000000 9.544667 5.039072 5.022997 10.970948 8.677539 6.433028 2.789981 7.309360 2.439587 11.729416 11.439887 4.290073 9.234854 7.158693 2.404321 8.536846 1.394286 3.810932 1.393255 0.000000 2.080331 6.706106 6.326966 1.093804 2.636942 4.980677 8.503328 3.983174 9.356813 2.143172 2.165589 7.029536 2.640789 4.984361 9.192598 3.990806 10.714714 9.048477 10.576220 11.269666 0.000000 2.507774 2.266486 2.748543 3.963539 2.141435 2.160679 4.319755 1.077832 5.105759 4.635407 4.664791 2.826933 3.398227 3.409722 5.214164 3.859717 6.473687 4.895171 6.563417 7.101043 4.449676 0.000000 5.642547 3.154251 1.012340 6.920299 4.468887 2.050067 2.466469 3.333488 3.646107 7.974835 7.401007 2.018026 4.693913 2.482681 2.631652 3.865870 4.586825 4.383757 3.860873 4.686043 6.998138 3.736013 0.000000 2.624868 6.560977 7.200931 2.160257 3.990851 6.161263 8.831943 4.791684 9.480807 1.093707 2.782182 7.361044 4.882040 6.779419 9.704666 6.227120 10.861081 8.941656 11.053346 11.578248 3.056630 4.555811 8.116150 0.000000 3.332265 7.869407 8.120596 2.149365 4.530804 6.910429 10.009036 5.652949 10.711362 1.092712 2.779977 8.511904 4.983575 7.221169 10.836448 6.375104 12.104057 10.186008 12.213257 12.794274 2.490495 5.696378 8.940343 1.773588 0.000000 2.613390 6.657225 7.042902 2.163010 3.803718 5.957074 8.798379 4.677893 9.355196 1.092464 3.479570 7.332198 4.541106 6.457500 9.765221 5.845979 10.754253 8.694344 11.110147 11.556488 2.467685 4.586146 7.891576 1.778076 1.773661 0.000000 2.712912 6.627343 6.790284 2.157883 3.553553 5.640635 8.625553 4.506332 9.587538 2.752271 1.093742 7.184131 4.050663 5.972582 9.162532 5.282407 10.896395 9.445940 10.526433 11.323509 3.069031 4.619813 7.586656 2.552495 3.091265 3.758404 0.000000 3.388629 7.896273 7.707852 2.152967 4.109227 6.397334 9.783975 5.373276 10.768630 2.804023 1.093133 8.318791 4.111229 6.403613 10.302630 5.385946 12.095741 10.603674 11.686653 12.517506 2.492048 5.721621 8.404863 3.169563 2.607560 3.795208 1.774925 0.000000 2.718406 6.672107 6.224528 2.177763 2.919341 4.925800 8.346233 4.089264 9.439962 3.484908 1.091560 6.932861 2.801078 4.859678 8.734907 3.925341 10.715037 9.461859 10.106910 11.020009 2.532251 4.609047 6.855125 3.771683 3.793006 4.318757 1.774712 1.769493 0.000000 2.754534 6.336561 5.299019 2.633859 2.168264 3.889085 7.668283 3.419738 8.713989 4.078747 2.932825 6.305372 1.080176 3.400050 8.099294 2.148626 9.974538 8.718335 9.453802 10.311946 2.098535 4.299124 5.748588 4.774786 4.517218 4.392966 3.845246 3.456787 2.401586 0.000000 5.241961 4.812063 2.597370 6.185999 3.875594 2.161365 4.691102 3.404754 5.863184 7.486781 6.533863 3.952293 3.411355 1.084116 4.675200 2.151803 6.792982 6.444883 5.826498 6.789980 5.999635 4.308270 2.236571 7.862935 8.284175 7.515322 6.987008 7.387352 5.803146 4.292621 0.000000 7.177775 3.717876 2.750237 8.482235 6.142949 3.902487 2.154838 4.937145 3.419136 9.510089 8.681256 2.699443 6.485896 4.411929 1.084374 5.717509 3.857109 4.711243 2.146198 3.386734 8.764031 5.057745 2.366492 9.433540 10.496606 9.568474 8.629463 9.724515 8.085692 7.517896 4.070092 0.000000 4.587180 6.341277 4.534215 4.967130 3.383643 3.393478 6.888488 3.866209 8.036844 6.401739 5.172007 5.834639 2.144759 2.138511 7.007648 1.084080 9.103443 8.369228 8.229852 9.199788 4.488888 4.943781 4.541475 7.009839 6.944694 6.570437 5.920409 5.766560 4.368498 2.460314 2.470906 6.332918 0.000000 9.678827 5.071165 5.639312 11.130691 9.001270 6.989166 3.388556 7.617988 2.144011 11.650421 11.824270 4.662406 9.745311 7.917886 3.857506 9.240015 1.084865 2.693235 3.393789 2.147372 11.442042 7.206622 5.542441 11.473107 12.736761 11.309653 11.691389 12.897397 11.583171 10.814819 7.731467 4.941878 10.010989 0.000000 8.241488 4.066558 5.038764 9.657780 7.757470 6.139401 3.432385 6.458157 2.147566 9.977193 10.560822 4.024609 8.645630 7.224111 4.574502 8.388019 2.607876 1.091504 4.805728 3.995090 9.951358 5.914604 5.253743 9.831902 11.052151 9.496069 10.466301 11.593500 10.490475 9.660057 7.299928 5.533946 9.258449 2.341249 0.000000 7.082553 2.762290 4.415033 8.510123 6.752751 5.390070 3.000874 5.446481 2.157627 8.776175 9.306875 3.170374 7.810297 6.665079 4.283019 7.748713 3.133798 1.093309 4.843082 4.374641 8.959681 4.713921 4.917400 8.494817 9.864578 8.405301 9.083071 10.355311 9.295607 8.810593 6.940330 5.082365 8.721908 3.278074 1.767873 0.000000 6.550480 2.774449 3.602670 7.956335 6.032022 4.522068 2.788631 4.771974 2.165728 8.345550 8.896852 2.755174 6.911836 5.636727 4.141554 6.719377 3.333137 1.092527 4.856670 4.528426 8.204693 4.290432 3.987445 8.284495 9.414164 7.876456 8.881178 9.914936 8.822168 7.911186 5.846872 4.867303 7.620159 3.598880 1.772058 1.758090 0.000000 9.583444 5.595267 4.984459 10.920636 8.569953 6.264499 3.407748 7.316338 3.909877 11.892582 11.142749 4.654614 8.901175 6.700679 2.150328 8.039905 3.400299 5.418037 1.083708 2.157153 11.195373 7.333494 4.444350 11.776319 12.903208 11.889484 11.052481 12.190043 10.548908 9.934983 6.165096 2.470659 8.552270 4.293222 5.868137 5.906254 5.922296 0.000000 10.628767 6.101050 6.082447 12.054357 9.754830 7.490754 3.874200 8.390446 3.414926 12.810578 12.510504 5.374276 10.285716 8.161792 3.390478 9.545295 2.149830 4.664626 2.153345 1.084270 12.348180 8.183233 5.688454 12.649989 13.876779 12.630577 12.384853 13.587962 12.076092 11.360432 7.728387 4.286853 10.166657 2.467382 4.658411 5.216066 5.439566 2.490634 0.000000 C17H19NO2 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 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6011,-.8339,.0788;1.1118,-1.3587,.5674;.9141,.778,-.2409;-5.0506,-.6812,.0638;-2.7849,.2338,-.1918;-.4828,.9646,-.3345;3.1131,-.0946,.2233;-1.4156,-.0359,-.0622;3.9669,-1.0665,-.3371;-5.6053,-2.0871,-.0866;-5.5219,.0028,1.3402;1.6259,-.2961,.202;-3.2291,1.4976,-.5879;-.9204,2.238,-.7387;3.6436,1.0433,.8447;-2.2795,2.486,-.8585;5.3465,-.8487,-.2545;3.4452,-2.3005,-1.0305;5.0207,1.229,.9308;5.8739,.2777,.3756;-5.3267,-.0907,-.8145;-1.1058,-1.0225,.2416;1.4637,1.5776,-.5295;-5.3056,-2.7098,.7611;-6.6969,-2.0507,-.1194;-5.2456,-2.5494,-1.0087;-5.2648,-.6087,2.2098;-6.6076,.127,1.312;-5.0694,.9887,1.4616;-4.2809,1.7241,-.6843;-.1961,3.0165,-.95;2.9756,1.7784,1.28;-2.6155,3.4696,-1.1665;6.0179,-1.5768,-.6975;4.227,-2.7489,-1.6462;3.1153,-3.0486,-.3046;2.5887,-2.0739,-1.6697;5.42,2.107,1.4249;6.9486,.4121,.4278; 0.8595801 0.1320421 0.1204456 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= 951 RedAO= T EigKep= 1.01D-06 NBF= 951 NBsUse= 946 1.00D-06 EigRej= 9.80D-07 NBFU= 946 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= 1029 1029 1029 1029 1029 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -864.766027776812 -864.819076563393 -0.053048786580 -864.819129287142 -0.000052723749 -864.819276077094 -0.000146789952 -864.819287455746 -0.000011378651 -864.819291077874 -0.000003622129 -864.819291199972 -0.000000122098 -864.819291220855 -0.000000020883 -864.819291222199 -0.000000001344 -864.819291222534 -0.000000000335 -864.819291222396 0.000000000138 -864.819291222 11 8.606764835639e+02 -4.877758699780e+03 1.720111027160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772552458 LenY= 3771404346 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. PT23099.700S 2022-09-28T23:52:05.000 -19.15167 -19.10775 -14.36089 -10.29098 -10.23912 -10.22882 -10.22578 -10.19367 -10.19095 -10.18244 -10.17888 -10.17809 -10.17544 -10.17420 -10.17110 -10.17009 -10.16967 -10.15922 -10.15390 -10.15315 -1.05980 -1.05372 -0.95184 -0.86909 -0.85358 -0.79304 -0.77903 -0.77198 -0.74587 -0.73727 -0.69141 -0.68826 -0.65718 -0.63034 -0.62210 -0.60017 -0.58117 -0.56926 -0.54454 -0.52887 -0.49584 -0.49025 -0.48465 -0.47689 -0.46907 -0.45676 -0.44910 -0.43711 -0.43201 -0.42847 -0.42049 -0.41759 -0.41293 -0.39879 -0.39089 -0.38967 -0.38576 -0.37994 -0.36923 -0.36555 -0.36182 -0.35591 -0.35431 -0.34708 -0.33526 -0.32416 -0.30563 -0.28061 -0.26300 -0.25422 -0.24281 -0.22565 -0.04922 -0.01972 -0.01577 -0.00696 0.00363 0.01293 0.02009 0.02270 0.02636 0.03217 0.03359 0.03953 0.04015 0.04335 0.04789 0.05099 0.05724 0.05919 0.06374 0.06425 0.06913 0.07252 0.07732 0.08043 0.08208 0.08583 0.09286 0.09542 0.10043 0.10471 0.10845 0.11321 0.11461 0.11717 0.11826 0.12387 0.12557 0.12734 0.12866 0.13336 0.14065 0.14376 0.14985 0.15206 0.15420 0.15541 0.15833 0.16408 0.16748 0.16923 0.17247 0.17293 0.17516 0.17827 0.18277 0.18441 0.19160 0.19528 0.19922 0.19966 0.20047 0.20494 0.20707 0.21057 0.21143 0.21359 0.21600 0.21693 0.21951 0.22312 0.22650 0.22831 0.23147 0.23330 0.23695 0.23822 0.24492 0.24624 0.24771 0.25221 0.25322 0.25588 0.25889 0.26121 0.26670 0.26911 0.27411 0.27856 0.28082 0.28280 0.28547 0.29088 0.29252 0.29409 0.29745 0.29869 0.30266 0.30875 0.31221 0.31442 0.31987 0.32012 0.32352 0.33025 0.33468 0.33752 0.34146 0.34629 0.35156 0.35353 0.35688 0.36399 0.36573 0.36805 0.37247 0.37377 0.38152 0.38714 0.38862 0.39187 0.39805 0.40251 0.40621 0.41316 0.41410 0.42066 0.42466 0.43157 0.43432 0.43895 0.44650 0.44777 0.45458 0.45761 0.46311 0.46553 0.46651 0.47596 0.47921 0.48121 0.48425 0.49005 0.49050 0.49572 0.49613 0.50529 0.51449 0.51797 0.51980 0.52506 0.52894 0.53206 0.54074 0.54634 0.55021 0.55198 0.55710 0.55882 0.56402 0.56786 0.57034 0.57414 0.57770 0.57907 0.58115 0.58373 0.59026 0.59317 0.59591 0.59870 0.60519 0.60701 0.60835 0.61099 0.61346 0.61725 0.62188 0.62630 0.62804 0.63122 0.63500 0.64135 0.64600 0.64734 0.65084 0.65318 0.65968 0.66504 0.66600 0.67232 0.67571 0.68062 0.68683 0.69107 0.69739 0.69988 0.70087 0.70943 0.71646 0.71965 0.72122 0.72283 0.73027 0.73288 0.73826 0.73990 0.74824 0.74947 0.75878 0.76047 0.76478 0.77128 0.77489 0.77985 0.78630 0.78869 0.79644 0.79741 0.80677 0.81186 0.81760 0.82251 0.82483 0.83580 0.84290 0.84566 0.85149 0.85450 0.86286 0.86932 0.87761 0.88389 0.89949 0.90079 0.90766 0.91228 0.92585 0.92826 0.93163 0.93932 0.94830 0.95169 0.95610 0.96004 0.97088 0.97567 0.98376 0.99243 0.99977 1.00312 1.00953 1.02357 1.02704 1.03020 1.03541 1.04330 1.04685 1.05612 1.06468 1.06736 1.07724 1.08072 1.09108 1.10203 1.10508 1.10886 1.11036 1.11658 1.11738 1.12770 1.13210 1.13676 1.14286 1.14678 1.15025 1.15549 1.16309 1.16547 1.16848 1.17600 1.17874 1.18219 1.18928 1.19070 1.19391 1.19452 1.20293 1.20735 1.20982 1.21566 1.22397 1.22902 1.23463 1.23986 1.24064 1.24358 1.25024 1.25363 1.26043 1.26555 1.26792 1.27136 1.27372 1.27915 1.28521 1.28802 1.29212 1.29589 1.30185 1.30613 1.31278 1.32070 1.32461 1.32551 1.32985 1.33370 1.33869 1.34027 1.34413 1.34574 1.35209 1.35491 1.36359 1.36997 1.37903 1.38343 1.39257 1.39379 1.39672 1.40415 1.41377 1.41777 1.42388 1.42595 1.43495 1.43574 1.44267 1.45051 1.45657 1.45998 1.46701 1.46990 1.47236 1.47871 1.48340 1.49314 1.49689 1.50015 1.50329 1.50864 1.51191 1.51851 1.52456 1.52823 1.52921 1.53850 1.54604 1.54888 1.55379 1.56280 1.57274 1.58063 1.59267 1.59908 1.60593 1.61023 1.62252 1.62787 1.63412 1.64775 1.64917 1.65545 1.66609 1.67579 1.67995 1.68889 1.69165 1.70470 1.71830 1.72620 1.73465 1.74501 1.75469 1.77057 1.78795 1.79820 1.81329 1.82451 1.83324 1.83751 1.85487 1.86244 1.87868 1.89623 1.89828 1.90137 1.91166 1.92799 1.93828 1.94522 1.95333 1.95884 1.96582 1.97429 1.98092 2.00321 2.01208 2.01765 2.02277 2.02910 2.03609 2.03907 2.04522 2.05559 2.06476 2.07240 2.08046 2.08234 2.10119 2.10431 2.11103 2.11754 2.12894 2.13459 2.13911 2.14856 2.16155 2.17706 2.18443 2.20547 2.22713 2.24779 2.25236 2.26385 2.27930 2.29230 2.31022 2.32935 2.33911 2.35525 2.37192 2.37554 2.39661 2.40638 2.41699 2.42430 2.43313 2.43529 2.46561 2.47186 2.47935 2.49015 2.50170 2.51096 2.53947 2.54302 2.56440 2.57681 2.59920 2.61970 2.63118 2.63791 2.65080 2.68768 2.69518 2.71047 2.71727 2.73687 2.74389 2.75869 2.76750 2.77892 2.78125 2.78509 2.79135 2.79531 2.80086 2.81334 2.83139 2.83445 2.83643 2.84700 2.85634 2.85891 2.87086 2.87352 2.87698 2.88169 2.88255 2.88695 2.88988 2.90566 2.91598 2.91735 2.92193 2.93055 2.93655 2.94166 2.94824 2.95682 2.96171 2.96545 2.97011 2.97958 3.00051 3.00346 3.00791 3.01293 3.02146 3.02892 3.04271 3.05331 3.05807 3.06601 3.07909 3.08396 3.08757 3.10022 3.11075 3.11741 3.12052 3.13854 3.14228 3.14610 3.16243 3.18309 3.19019 3.19666 3.20851 3.21502 3.22863 3.23741 3.24010 3.24467 3.25447 3.25594 3.25827 3.26557 3.27302 3.28317 3.28692 3.29204 3.30021 3.31353 3.31872 3.32357 3.33430 3.34763 3.35603 3.36161 3.37102 3.37353 3.38704 3.39337 3.39708 3.40432 3.41863 3.42181 3.43200 3.44411 3.44813 3.45625 3.46127 3.47714 3.47987 3.48429 3.49878 3.52239 3.52753 3.53355 3.53693 3.54959 3.56874 3.57501 3.59550 3.60733 3.60893 3.61232 3.62929 3.63767 3.64849 3.65572 3.65746 3.67093 3.68263 3.69129 3.69733 3.71124 3.73097 3.73961 3.74281 3.75498 3.75579 3.77832 3.78172 3.78745 3.80025 3.80281 3.80985 3.81617 3.82607 3.82915 3.86770 3.87700 3.88588 3.90083 3.90205 3.91861 3.92683 3.94143 3.94269 3.96621 3.98103 4.00171 4.02225 4.04258 4.05128 4.05501 4.08452 4.09554 4.13333 4.13403 4.14331 4.15249 4.17305 4.18131 4.18355 4.19446 4.20351 4.20769 4.22481 4.25391 4.27830 4.29129 4.29468 4.30156 4.30507 4.31147 4.31734 4.32382 4.32802 4.33051 4.33918 4.34381 4.34522 4.34902 4.35238 4.35546 4.36011 4.36809 4.38091 4.38936 4.40729 4.41434 4.42019 4.43418 4.44441 4.46315 4.47050 4.47711 4.48091 4.49384 4.50517 4.51102 4.51633 4.52597 4.53089 4.54418 4.54551 4.54935 4.56564 4.58206 4.58402 4.59196 4.60276 4.61035 4.61841 4.64436 4.65762 4.66805 4.68134 4.68459 4.69849 4.71175 4.73025 4.73299 4.74840 4.75670 4.77057 4.79973 4.80221 4.82246 4.82412 4.85925 4.88167 4.90361 4.92870 4.94469 4.98493 5.00590 5.02283 5.05234 5.10468 5.15244 5.16085 5.20630 5.24223 5.25314 5.28575 5.33249 5.33698 5.35389 5.40547 5.43758 5.44366 5.46516 5.50519 5.51639 5.53040 5.62397 5.62953 5.65616 5.66756 5.69594 5.73874 5.77075 5.78825 5.80074 5.80396 5.81089 5.81827 5.83273 5.85587 5.87853 5.92368 5.93610 5.94630 5.95676 5.97675 6.00758 6.04863 6.05916 6.15208 6.17963 6.28453 6.31228 6.34172 6.40829 6.50893 6.60108 6.67143 6.82440 6.87398 6.97296 7.09036 7.09458 7.12380 7.13454 7.15031 7.16026 7.16740 7.17374 7.18158 7.19520 7.22836 7.24817 7.27710 7.28627 7.29503 7.30602 7.30666 7.31075 7.33208 7.34381 7.35913 7.36349 7.37218 7.38772 7.40269 7.42265 7.44382 7.44809 7.45957 7.46404 7.49218 7.49861 7.50844 7.51483 7.52763 7.54560 7.55331 7.56418 7.61047 7.62891 7.63933 7.66238 7.67799 7.68627 7.71032 7.71661 7.77473 7.79498 7.86376 7.87020 7.90605 7.91375 7.94056 7.94261 7.96327 7.97130 7.98000 7.98306 7.99260 8.00849 8.03221 8.08540 8.09483 8.13133 8.14778 8.16801 8.18048 8.23609 8.29100 8.30573 8.31253 8.32511 8.35913 8.36140 8.42103 8.47480 8.47899 8.48909 8.50985 8.54981 8.59430 8.69185 8.83322 9.38343 9.38574 10.35967 10.63034 10.83948 11.23896 11.40878 14.44977 14.45686 14.49323 14.52654 14.59398 14.66865 14.84369 15.04567 15.09663 15.11928 24.00854 24.13511 24.24796 24.42716 24.44496 24.54236 24.94880 24.95349 24.96729 24.99262 25.12697 25.34904 25.36566 25.39572 25.42034 25.77002 25.78827 36.15060 50.28202 50.44243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.726314 -0.855846 -0.796737 0.217223 0.917356 0.502702 0.606900 -0.398979 0.371242 -0.433729 -0.483789 0.646482 -0.711792 -0.367809 -0.344705 0.094647 -0.492981 -0.480911 -0.251807 -0.279229 0.179098 0.185508 0.300701 0.165391 0.166451 0.148376 0.169804 0.172131 0.169410 0.167598 0.150958 0.168292 0.154941 0.143537 0.147432 0.183901 0.179670 0.157950 0.156928 -0.00000 -0.2571 5.2829 -2.1023 5.6916 -77.3783 -113.1432 -122.8632 2.0532 -1.6733 3.2826 27.0832 -8.6816 -18.4016 2.0532 -1.6733 3.2826 -65.2918 22.0041 2.6212 4.5689 4.0606 -7.5746 -8.9081 -2.3706 -11.8671 25.5995 -8487.4853 -1412.3080 -483.4223 30.8111 9.7814 -6.0987 -17.8403 -25.3132 11.6586 -1853.9821 -1841.5998 -315.8104 81.4311 13.1058 22.5294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-09-28T00:00:00.000 0 Single Point mepronil CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-864.8192912 RMSD=3.956e-09 Dipole=-0.4534282,-1.5417655,1.5593494 Quadrupole=17.6696076,-5.8715825,-11.7980251,-0.4879666,9.0617804,-1.2959982 PG=C01 [X(C17H19N1O2)] 0 -3.4690340712 0.7121499075 -1.2234655619 0 1.2723547315 1.0026475386 -0.8220396723 0 0.7233595257 -0.6002440715 0.7230792635 0 -4.8988847126 0.5740589272 -1.4702450459 0 -2.8241273671 -0.1410151843 -0.3657939864 0 -0.6742757877 -0.7359628466 0.5714400702 0 3.0400214051 0.0064697718 0.4446549049 0 -1.4385138774 0.0549773027 -0.2861615689 0 3.8454273681 1.1270132981 0.7332063905 0 -5.3442806051 1.9116569668 -2.0354177677 0 -5.1597977922 -0.5832149343 -2.4250881735 0 1.6038956287 0.1925930426 0.0502274745 0 -3.4511844913 -1.1247564108 0.40266697 0 -1.297385518 -1.7249517275 1.3525070776 0 3.5816955153 -1.2849727274 0.4779650195 0 -2.6690589136 -1.9053753509 1.2575456403 0 5.1877801506 0.9000772464 1.0560751611 0 3.3062557763 2.5359440616 0.7261945668 0 4.9252322484 -1.4842768391 0.7840687925 0 5.7292815342 -0.384602915 1.0762709285 0 -5.3998521782 0.4044063886 -0.5128236294 0 -0.986151805 0.825029979 -0.8895754867 0 1.1287565942 -1.2035312345 1.4277282257 0 -4.8236069185 2.1235623577 -2.9736019163 0 -6.4184827772 1.8881385464 -2.234304898 0 -5.1398846196 2.718908245 -1.3282791112 0 -4.6772412249 -0.390879403 -3.3875942774 0 -6.2351511464 -0.6884114269 -2.5908821974 0 -4.7822710909 -1.5276286764 -2.0287810586 0 -4.5165279849 -1.2941129464 0.3466062508 0 -0.7041209954 -2.340756856 2.0189364713 0 2.9532367218 -2.1373131193 0.2446778831 0 -3.1475374724 -2.6710134472 1.8576168232 0 5.8173731035 1.7492893237 1.2997624749 0 3.9832719706 3.2039626218 1.261714789 0 3.1995276419 2.9102605802 -0.295480578 0 2.3207257708 2.5944076873 1.1940910148 0 5.3364136302 -2.486893883 0.794602905 0 6.7755635706 -0.5243095551 1.3240984231