Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Acetamiprid/ CONF2 water EM64L-G16RevC.01 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 58 58 404 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C10H11ClN4)] C1[X(C10H11ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 211.58679999999993 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4386,.6719,-1.0053;1.7584,-1.2382,.3558;-2.8276,-.9196,.2763;2.7771,.7711,.6551;4.4585,2.5159,.2021;.7663,-.9188,1.3767;-.5294,-.4524,.7752;2.7087,-.373,.0139;1.5533,-2.4727,-.3868;-.6512,.7863,.1482;-1.655,-1.2592,.8078;3.64,-.7668,-1.0849;-1.8605,1.1547,-.4078;-2.906,.2486,-.3093;3.6976,1.65,.3679;1.1749,-.1649,2.044;.5975,-1.8184,1.9686;2.4083,-3.1414,-.293;1.3657,-2.2849,-1.4434;.6864,-2.9864,.0187;.1902,1.4648,.0971;-1.6165,-2.229,1.2909;4.1121,-1.7261,-.874;4.4232,-.0274,-1.2303;3.0949,-.8712,-2.0242;-1.9864,2.1095,-.8974; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5088008/Gau-6110.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5088008/" chk=/home/valentin/Almacen/Insecticides/G4/Acetamiprid/gaussian/water/CONF2/opt #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 Acetamiprid/ CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 14 6 8 9 11 14 8 15 15 7 16 17 10 11 12 18 19 20 13 21 22 23 24 25 14 26 1.7357 1.4589 1.3298 1.4552 1.3315 1.309 1.3134 1.3047 1.1645 1.5028 1.0866 1.09 1.3937 1.3853 1.4933 1.0896 1.0895 1.0862 1.381 1.082 1.0841 1.0898 1.0868 1.091 1.387 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 11 8 2 2 2 7 7 16 6 6 10 2 2 4 2 2 2 18 18 19 7 7 13 3 3 7 8 8 8 23 23 24 10 10 14 1 1 3 2 2 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 9 9 14 15 7 16 17 16 17 17 10 11 11 4 12 12 18 19 20 19 20 20 13 21 21 7 22 22 23 24 25 24 25 25 14 26 26 3 13 13 121.5649 116.5503 121.4253 117.3185 121.0729 111.973 109.0232 107.7385 110.7784 109.8725 107.2973 122.0925 120.689 117.2117 118.5816 117.6063 123.8121 111.4801 111.9031 108.8563 108.9248 107.6915 107.8301 119.6511 120.703 119.6451 123.8883 115.9315 120.1795 111.0889 111.6192 110.3121 108.2199 107.3868 108.0609 117.2058 121.3459 121.4482 116.7375 118.5391 124.7234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 4 4 15 15 5 5 24 24 -1 -2 186.69 estimate D2E/DX2|estimate D2E/DX2 179.6803 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 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 14 14 11 11 15 15 2 2 16 16 17 17 6 6 11 11 6 6 10 10 2 2 2 4 4 4 7 7 21 21 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 14 14 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 16 17 7 16 17 4 12 4 12 18 19 20 18 19 20 7 22 1 13 2 12 10 11 10 11 10 11 13 21 13 21 3 22 3 22 23 24 25 23 24 25 14 26 14 26 1 3 1 3 98.4042 -24.5354 -140.6708 -73.9218 163.1387 47.0033 2.7339 -177.2773 174.6867 -5.3245 -122.2462 115.4868 -3.5943 65.4163 -56.8507 -175.9317 0.0464 179.7306 179.6416 -0.3512 179.353 -0.6351 -70.7089 108.3125 51.2309 -129.7478 169.6096 -11.3691 178.8903 -1.4355 -0.1634 179.5108 -178.865 1.4635 0.2027 -179.4688 -54.5424 -175.4265 64.4214 125.4458 4.5617 -115.5904 -0.1011 179.7967 -179.7788 0.119 -179.6124 0.3804 0.4899 -179.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 419 A 404 A 645 419 1015.9806831916 26 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= 404 RedAO= T EigKep= 2.08D-06 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 Berny optimization. local minimum Step number 53 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00089 0.00168 0.00444 0.00812 0.01093 0.01581 0.01821 0.02098 0.02294 0.02315 0.02416 0.02590 0.02831 0.02919 0.03219 0.05157 0.06325 0.07043 0.07260 0.07364 0.07718 0.08994 0.10645 0.12562 0.12844 0.13109 0.15176 0.15388 0.15744 0.15948 0.16001 0.16174 0.16558 0.17085 0.19108 0.20412 0.21799 0.22368 0.23694 0.24244 0.24984 0.25349 0.26853 0.27773 0.31646 0.32585 0.33644 0.34305 0.34564 0.34812 0.34863 0.34871 0.35085 0.35246 0.35386 0.35521 0.35602 0.35946 0.36537 0.37323 0.38596 0.42705 0.45523 0.47163 0.50277 0.52431 0.57633 0.61963 0.65556 0.73862 1.19393 -2.37306908e-06 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 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 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 3.34860 2.77425 2.52986 2.77733 2.53924 2.48970 2.50902 2.46687 2.21491 2.85955 2.05631 2.06209 2.64099 2.63013 2.83446 2.05740 2.06471 2.05631 2.62370 2.04803 2.05004 2.06526 2.05668 2.06423 2.62976 2.04344 2.12304 2.02098 2.12029 2.04096 2.11761 1.96495 1.89234 1.88689 1.91953 1.91662 1.88131 2.13733 2.09520 2.05052 2.06992 2.06130 2.15192 1.93785 1.93907 1.88734 1.90944 1.89109 1.89789 2.08878 2.10765 2.08673 2.15935 2.02445 2.09938 1.92360 1.93371 1.92636 1.89763 1.88086 1.90057 2.04289 2.12369 2.11661 2.03204 2.06732 2.18380 3.25168 3.13461 1.77089 -0.35687 -2.39196 -1.16601 2.98941 0.95433 0.11160 -3.03949 3.03691 -0.11419 -2.45753 1.69643 -0.38506 0.88841 -1.24082 2.96087 0.00829 -3.13112 3.13718 0.00263 3.12213 -0.00943 -0.67842 2.48130 1.43388 -1.68959 -2.78174 0.37797 -3.11518 0.03350 0.00873 -3.12578 3.11045 -0.03341 -0.01390 3.12542 -1.08614 3.09598 0.98940 2.04548 -0.05559 -2.16218 0.00087 -3.13972 3.13547 -0.00512 -3.14148 -0.00707 -0.00089 3.13352 0.00001 -0.00003 -0.00002 -0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00007 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00014 0.00009 -0.00008 0.00005 -0.00006 0.00006 -0.00001 -0.00005 0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00010 0.00002 -0.00006 -0.00002 -0.00001 0.00007 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00011 0.00001 0.00002 -0.00002 0.00004 -0.00008 -0.00005 0.00018 0.00004 -0.00016 0.00003 -0.00010 -0.00000 -0.00002 -0.00003 0.00004 -0.00004 0.00016 -0.00012 -0.00004 -0.00010 0.00003 -0.00001 0.00007 0.00005 -0.00002 -0.00008 0.00009 -0.00002 -0.00000 0.00003 -0.00015 -0.00006 0.00014 0.00001 0.00009 -0.00003 -0.00007 0.00010 -0.00004 -0.00011 -0.00003 0.00014 0.00011 0.00039 0.00029 0.00009 0.00017 -0.00003 -0.00022 -0.00014 -0.00030 -0.00034 0.00002 -0.00002 0.00002 0.00013 0.00011 -0.00028 -0.00018 -0.00020 -0.00006 0.00019 -0.00004 -0.00007 -0.00004 -0.00000 -0.00011 0.00009 0.00009 0.00029 0.00005 0.00025 0.00012 0.00009 -0.00008 -0.00010 -0.00006 -0.00032 0.00013 -0.00013 -0.00028 -0.00015 -0.00017 -0.00032 -0.00020 -0.00021 -0.00004 -0.00000 -0.00001 0.00002 0.00009 0.00011 0.00006 0.00008 -0.00016 -0.00011 0.00009 -0.00007 0.00006 -0.00008 0.00003 0.00006 -0.00004 -0.00003 0.00001 0.00003 0.00006 -0.00014 -0.00001 0.00006 0.00003 0.00001 -0.00008 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00011 -0.00000 0.00006 -0.00003 -0.00007 0.00009 0.00007 -0.00020 -0.00001 0.00017 -0.00006 0.00010 0.00000 0.00003 0.00002 -0.00005 0.00010 -0.00023 0.00013 0.00002 0.00009 0.00000 -0.00000 -0.00007 -0.00005 0.00002 0.00006 -0.00007 0.00002 0.00000 -0.00003 0.00012 0.00009 -0.00013 -0.00002 -0.00009 0.00002 0.00007 -0.00011 0.00004 0.00009 0.00006 -0.00015 -0.00006 -0.00053 -0.00052 -0.00031 -0.00040 -0.00027 -0.00005 -0.00015 0.00020 0.00041 -0.00006 0.00015 -0.00037 -0.00044 -0.00043 -0.00013 -0.00020 -0.00019 0.00001 -0.00010 0.00014 0.00011 0.00029 0.00007 0.00021 -0.00005 0.00002 -0.00024 0.00006 -0.00021 -0.00023 -0.00019 0.00002 0.00007 0.00017 0.00028 -0.00008 0.00004 -0.00005 -0.00017 -0.00017 0.00016 0.00005 0.00004 0.00009 0.00006 0.00004 0.00001 -0.00019 -0.00016 -0.00016 -0.00013 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00008 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00014 -0.00024 -0.00021 -0.00023 -0.00029 -0.00027 -0.00029 -0.00010 0.00007 -0.00004 0.00013 -0.00034 -0.00031 -0.00032 -0.00041 -0.00038 -0.00039 -0.00005 0.00010 0.00010 0.00005 0.00024 0.00006 0.00010 0.00004 0.00011 0.00005 0.00010 0.00004 -0.00012 -0.00010 -0.00006 -0.00004 0.00012 -0.00004 0.00006 -0.00010 -0.00033 -0.00033 -0.00035 -0.00015 -0.00015 -0.00017 0.00005 0.00006 0.00003 0.00004 -0.00010 -0.00005 -0.00010 -0.00006 3.34857 2.77423 2.52987 2.77730 2.53924 2.48968 2.50905 2.46688 2.21490 2.85956 2.05630 2.06209 2.64101 2.63009 2.83447 2.05740 2.06471 2.05631 2.62368 2.04803 2.05004 2.06527 2.05668 2.06422 2.62975 2.04344 2.12312 2.02094 2.12026 2.04097 2.11764 1.96493 1.89237 1.88690 1.91950 1.91663 1.88131 2.13735 2.09519 2.05051 2.06997 2.06124 2.15194 1.93783 1.93906 1.88737 1.90943 1.89110 1.89789 2.08878 2.10764 2.08675 2.15935 2.02445 2.09938 1.92357 1.93374 1.92637 1.89763 1.88086 1.90057 2.04289 2.12368 2.11661 2.03202 2.06735 2.18379 3.25172 3.13447 1.77066 -0.35709 -2.39219 -1.16630 2.98914 0.95403 0.11150 -3.03942 3.03687 -0.11406 -2.45787 1.69611 -0.38539 0.88800 -1.24121 2.96048 0.00824 -3.13103 3.13727 0.00268 3.12237 -0.00937 -0.67831 2.48134 1.43399 -1.68954 -2.78164 0.37801 -3.11529 0.03340 0.00867 -3.12582 3.11057 -0.03345 -0.01385 3.12532 -1.08646 3.09565 0.98905 2.04533 -0.05575 -2.16235 0.00092 -3.13966 3.13550 -0.00508 -3.14158 -0.00712 -0.00099 3.13347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.001044 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.743010e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 14 6 8 9 11 14 8 15 15 7 16 17 10 11 12 18 19 20 13 21 22 23 24 25 14 26 1.772 1.4681 1.3387 1.4697 1.3437 1.3175 1.3277 1.3054 1.1721 1.5132 1.0882 1.0912 1.3976 1.3918 1.4999 1.0887 1.0926 1.0882 1.3884 1.0838 1.0848 1.0929 1.0883 1.0923 1.3916 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 11 8 2 2 2 7 7 16 6 6 10 2 2 4 2 2 2 18 18 19 7 7 13 3 3 7 8 8 8 23 23 24 10 10 14 1 1 3 2 2 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 9 9 14 15 7 16 17 16 17 17 10 11 11 4 12 12 18 19 20 19 20 20 13 21 21 7 22 22 23 24 25 24 25 25 14 26 26 3 13 13 121.6413 115.7938 121.4835 116.9384 121.3303 112.5836 108.4228 108.1108 109.9809 109.8142 107.7913 122.4601 120.0461 117.486 118.5975 118.104 123.2961 111.0304 111.1006 108.1365 109.4031 108.3517 108.7409 119.6781 120.7597 119.561 123.7217 115.9926 120.2856 110.2142 110.7933 110.3724 108.7261 107.7654 108.8947 117.0488 121.6783 121.2728 116.4275 118.4488 125.1224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 4 15 5 24 -1 186.3074 -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 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 14 14 11 11 15 15 2 2 16 16 17 17 6 6 11 11 6 6 10 10 2 2 2 4 4 4 7 7 21 21 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 14 14 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 7 16 17 7 16 17 4 12 4 12 18 19 20 18 19 20 7 22 1 13 2 12 10 11 10 11 10 11 13 21 13 21 3 22 3 22 23 24 25 23 24 25 14 26 14 26 1 3 1 101.4648 -20.4474 -137.0492 -66.8072 171.2806 54.6788 6.3943 -174.1499 174.0019 -6.5423 -140.8059 97.1981 -22.0625 50.902 -71.094 169.6454 0.475 -179.4002 179.7469 0.1509 178.8851 -0.5405 -38.8704 142.1681 82.1552 -96.8063 -159.3822 21.6563 -178.4865 1.9193 0.5002 -179.0941 178.2157 -1.9143 -0.7966 179.0734 -62.231 177.3864 56.6882 117.1973 -3.1853 -123.8836 0.05 -179.8925 179.6492 -0.2933 -179.9937 -0.4051 -0.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0248815877 PCM SMD-Coulomb. 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1.1144093 0.2314343 0.2146214 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= 416 416 416 416 416 MxSgAt= 26 MxSgA2= 26. 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= 404 RedAO= T EigKep= 1.62D-06 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 416 416 416 416 416 MxSgAt= 26 MxSgA2= 26. 1 -2.72741146e-01 3.49995369e+00 7.66390386e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013835441 0.003710531 -0.006120073 0.000431099 -0.001741298 0.000044942 -0.009236560 -0.007272409 0.000659419 0.002195855 0.012146203 0.006075466 0.010305797 0.010999216 -0.002364436 -0.002995269 -0.000278391 0.008285389 0.000802446 0.000537040 0.001289762 0.002577413 -0.007156243 -0.006205102 -0.001920829 -0.007971949 -0.003569862 0.004272272 0.003276923 -0.000000510 0.004731824 -0.007094174 0.004948598 0.003876279 -0.000195292 -0.003584213 0.000825165 0.004943704 -0.002204713 0.006162899 0.003373132 0.000208663 -0.009100460 -0.008141879 0.002802518 0.000356862 0.001034944 -0.000608170 -0.000203151 -0.000793682 0.000165385 0.001687898 -0.000186947 0.000147626 -0.000151537 0.000830261 -0.001283673 -0.000925849 0.000120459 0.000751185 0.001245101 -0.000027401 -0.000012938 0.000562775 -0.000688063 0.000285922 0.000023629 -0.001590524 0.000808498 0.000368052 0.001769363 0.000968414 -0.001478516 -0.000290924 -0.001005693 -0.000577754 0.000687401 -0.000482404 0.013835441 0.004351152 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1067.10847114859 -1067.10851022521 -0.000039076617 -1067.10851053975 -0.000000314540 -1067.10851069207 -0.000000152318 -1067.10851071289 -0.000000020818 -1067.10851071779 -0.000000004904 -1067.10851071809 -0.000000000304 -1067.10851071809 0.000000000000 -1067.10851071813 -0.000000000034 -1067.10851071813 0.000000000002 -1067.10851072 10 1.063360904041e+03 -4.517001418702e+03 1.379438892019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887077697 LenY= 1886901695 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) PT138964.300S 2023-05-14T11:29:19.000 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 Cl N N N N C C C C C C C C C C H H H H H H H H H H H 0.439447 0.251236 -0.024267 -0.139985 -0.555197 -1.399471 1.360881 -0.016671 -0.257756 -0.261469 -0.420522 -0.634562 -0.120277 -0.557196 0.182775 0.232945 0.222858 0.183510 0.191172 0.184137 0.200378 0.169405 0.200600 0.177955 0.201321 0.188752 -0.00000 -101.56030 -14.37161 -14.33460 -14.32561 -14.29403 -10.28674 -10.27538 -10.23240 -10.22155 -10.21720 -10.20240 -10.20173 -10.20162 -10.19832 -10.17740 -9.47508 -7.23940 -7.23015 -7.22959 -1.00779 -0.97991 -0.94291 -0.88209 -0.86439 -0.83117 -0.78585 -0.75552 -0.73145 -0.69812 -0.65464 -0.62728 -0.61186 -0.54698 -0.52655 -0.52205 -0.49800 -0.48340 -0.46566 -0.44631 -0.44040 -0.43572 -0.42287 -0.41926 -0.41775 -0.40424 -0.39925 -0.39610 -0.38417 -0.37435 -0.36265 -0.34514 -0.32786 -0.32595 -0.30465 -0.29210 -0.27905 -0.26293 -0.24468 -0.04974 -0.03802 -0.02645 -0.00064 0.00673 0.01258 0.02069 0.02399 0.03617 0.04167 0.04328 0.04517 0.05147 0.05741 0.06113 0.06470 0.06856 0.07012 0.07612 0.08200 0.08711 0.09140 0.09398 0.09734 0.10442 0.10758 0.11365 0.11420 0.11607 0.12394 0.12951 0.13203 0.13742 0.13848 0.14866 0.15026 0.15365 0.16023 0.16280 0.16761 0.17556 0.17635 0.18052 0.18530 0.18814 0.19111 0.19598 0.20084 0.20495 0.20879 0.21125 0.21544 0.22250 0.22551 0.22943 0.23364 0.23870 0.23938 0.24368 0.24536 0.25054 0.25493 0.25635 0.26261 0.26350 0.26669 0.27424 0.27733 0.28312 0.29373 0.29622 0.29870 0.30153 0.31326 0.31802 0.32711 0.32741 0.33127 0.33645 0.34540 0.35145 0.35575 0.36322 0.36619 0.38761 0.39567 0.40618 0.41185 0.43664 0.44354 0.45067 0.45817 0.46402 0.46668 0.50450 0.50713 0.51762 0.52865 0.53816 0.54616 0.55436 0.56837 0.57446 0.58449 0.59316 0.59956 0.60457 0.62000 0.62859 0.63185 0.64116 0.65283 0.65571 0.66866 0.66995 0.67675 0.68938 0.69667 0.69981 0.70916 0.72402 0.72591 0.72755 0.73629 0.74326 0.75030 0.76736 0.77030 0.77591 0.79320 0.80249 0.81741 0.82313 0.83376 0.84565 0.85361 0.85796 0.86484 0.86923 0.88072 0.88714 0.90452 0.90589 0.91352 0.92453 0.92793 0.93446 0.94311 0.94999 0.95204 0.96557 0.96789 0.99145 1.01100 1.01822 1.03109 1.03659 1.05049 1.07085 1.08341 1.09851 1.10467 1.13422 1.14099 1.14843 1.17513 1.20317 1.23199 1.24099 1.25252 1.27376 1.29116 1.30686 1.32544 1.34508 1.34857 1.35239 1.37549 1.40087 1.40797 1.43895 1.44707 1.47233 1.48354 1.49208 1.52126 1.52640 1.53756 1.54435 1.55507 1.56245 1.57541 1.59698 1.60137 1.60901 1.61176 1.62741 1.63763 1.65227 1.65456 1.68142 1.69217 1.71002 1.73040 1.73724 1.76032 1.76534 1.78244 1.79938 1.80314 1.83528 1.84145 1.85332 1.86942 1.89272 1.89748 1.91631 1.94442 1.96461 1.97244 1.99415 2.01105 2.04222 2.07216 2.07678 2.08384 2.08843 2.10933 2.12100 2.12624 2.16088 2.17358 2.18094 2.18836 2.21408 2.22857 2.24557 2.25945 2.29741 2.30694 2.34471 2.37898 2.38470 2.39857 2.40452 2.41494 2.44356 2.45670 2.46414 2.47421 2.49166 2.50769 2.53299 2.54531 2.55799 2.57243 2.58413 2.59250 2.60538 2.62099 2.63124 2.65666 2.66957 2.68837 2.71233 2.72016 2.72980 2.74121 2.75813 2.77256 2.77954 2.81425 2.82250 2.84867 2.86172 2.87514 2.88549 2.89327 2.90731 2.91604 2.93338 2.94711 2.97094 2.97266 2.97929 3.00353 3.02778 3.04924 3.07675 3.10007 3.16023 3.18802 3.21897 3.24268 3.31836 3.34908 3.39502 3.44615 3.48588 3.50544 3.61693 3.64983 3.66266 3.70640 3.73523 3.78237 3.80420 3.81067 3.86541 3.88235 3.92435 3.93777 3.94819 3.99541 4.03792 4.04623 4.07947 4.11156 4.27825 4.39158 4.41488 4.47384 4.65783 4.86394 4.90839 5.19542 5.20433 9.77338 23.64522 23.83443 23.86141 23.89870 23.95879 23.97940 23.98518 24.06913 24.12964 24.42639 25.81366 26.03385 26.55832 35.55431 35.64515 35.66194 35.91084 215.76498 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 Cl N N N N C C C C C C C C C C H H H H H H H H H H H 0.439165 0.262552 -0.024600 -0.178312 -0.554468 -1.262242 1.425812 0.081598 -0.283742 -0.480498 -0.522647 -0.566977 -0.080723 -0.602889 0.154259 0.254818 0.216673 0.185323 0.200812 0.181864 0.203008 0.172749 0.216862 0.176051 0.195125 0.190427 -0.00000 -2.52977405e-01 3.73054425e+00 1.69900953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6430 9.4821 4.3185 10.4390 -153.1108 -103.2827 -90.0456 36.5715 9.5908 -4.8213 -37.6311 12.1970 25.4341 36.5715 9.5908 -4.8213 -98.4293 78.8060 8.7967 -73.0293 150.1279 64.8677 3.1570 12.2295 12.6452 -6.2305 -6602.6117 -1050.8894 -486.8452 791.9407 139.2629 307.9410 -28.5118 16.3441 -17.2628 -1406.8897 -971.9837 -227.5931 -44.5932 47.4689 37.3484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1067.1085107 3.225E-9 1.1E-5 -27.5778723,9.2798839,18.2979884,-26.8908146,-8.8269645,-4.7441011 C01 [X(C10H11Cl1N4)] -0.1936314 -3.8009179 -1.5437361 -0.000003051 0.000003244 -0.000008975 0.000002389 -0.000000945 0.000009126 -0.000002917 -0.000003146 -0.000028023 0.000015433 0.000016425 0.000021078 -0.000012091 -0.000008068 0.000014783 -0.000007243 -0.000016232 -0.000001432 -0.000016806 -0.000031683 -0.000010923 -0.000038354 -0.000007516 0.000007193 -0.000001897 -0.000007615 -0.000001862 0.000002687 0.000017565 -0.000004452 0.000013956 0.000037240 -0.000001733 0.000000258 0.000001835 -0.000003128 0.000007446 -0.000002982 0.000000726 0.000000627 0.000003599 0.000019984 0.000012390 0.000000620 0.000006747 0.000001035 -0.000006084 -0.000002377 0.000003805 -0.000005787 -0.000008761 0.000003988 0.000003915 -0.000005782 0.000000979 0.000008305 -0.000002272 0.000000933 0.000001910 -0.000006758 0.000021897 -0.000006931 -0.000004421 -0.000004522 -0.000003905 -0.000005090 -0.000004096 0.000002424 0.000004290 -0.000001172 -0.000001301 0.000003506 0.000000562 0.000001776 0.000004260 0.000003763 0.000003337 0.000004298 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5691,.8178,-.7214;1.7805,-1.2436,.3133;-2.9652,-.5708,.8448;2.8703,.6825,.9124;4.6183,2.4231,.7269;.7537,-1.0191,1.3383;-.5549,-.5339,.7536;2.7602,-.3579,.0948;1.5185,-2.345,-.6238;-.6116,.3775,-.3044;-1.7625,-.9793,1.2832;3.6879,-.6005,-1.0586;-1.8446,.8079,-.7756;-2.976,.2936,-.1495;3.8187,1.5668,.7617;1.1342,-.2917,2.0526;.5952,-1.9582,1.8711;2.4321,-2.8932,-.8477;1.0803,-1.9746,-1.5536;.8147,-3.0293,-.1541;.2962,.7477,-.7662;-1.7716,-1.6985,2.0953;4.2334,-1.5364,-.914;4.4063,.2114,-1.1541;3.123,-.6844,-1.9897;-1.9262,1.5108,-1.5932; Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Acetamiprid/ CONF2 water EM64L-G16RevC.01 72 C1[X(C10H11ClN4)] 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 0 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5691,.8178,-.7214;1.7805,-1.2436,.3133;-2.9652,-.5708,.8448;2.8703,.6825,.9124;4.6183,2.4231,.7269;.7537,-1.0191,1.3383;-.5549,-.5339,.7536;2.7602,-.3579,.0948;1.5185,-2.345,-.6238;-.6116,.3775,-.3044;-1.7625,-.9793,1.2832;3.6879,-.6005,-1.0586;-1.8446,.8079,-.7756;-2.976,.2936,-.1495;3.8187,1.5668,.7617;1.1342,-.2917,2.0526;.5952,-1.9582,1.8711;2.4321,-2.8932,-.8477;1.0803,-1.9746,-1.5536;.8147,-3.0293,-.1541;.2962,.7477,-.7662;-1.7716,-1.6985,2.0953;4.2334,-1.5364,-.914;4.4063,.2114,-1.1541;3.123,-.6844,-1.9897;-1.9262,1.5108,-1.5932; Optimization Acetamiprid/ CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Acetamiprid/gaussian/water/CONF2/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 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 14 6 8 9 11 14 8 15 15 7 16 17 10 11 12 18 19 20 13 21 22 23 24 25 14 26 1.772 1.4681 1.3387 1.4697 1.3437 1.3175 1.3277 1.3054 1.1721 1.5132 1.0882 1.0912 1.3976 1.3918 1.4999 1.0887 1.0926 1.0882 1.3884 1.0838 1.0848 1.0929 1.0883 1.0923 1.3916 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 11 8 2 2 2 7 7 16 6 6 10 2 2 4 2 2 2 18 18 19 7 7 13 3 3 7 8 8 8 23 23 24 10 10 14 1 1 3 2 2 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 9 9 14 15 7 16 17 16 17 17 10 11 11 4 12 12 18 19 20 19 20 20 13 21 21 7 22 22 23 24 25 24 25 25 14 26 26 3 13 13 121.6413 115.7938 121.4835 116.9384 121.3303 112.5836 108.4228 108.1108 109.9809 109.8142 107.7913 122.4601 120.0461 117.486 118.5975 118.104 123.2961 111.0304 111.1006 108.1365 109.4031 108.3517 108.7409 119.6781 120.7597 119.561 123.7217 115.9926 120.2856 110.2142 110.7933 110.3724 108.7261 107.7654 108.8947 117.0488 121.6783 121.2728 116.4275 118.4488 125.1224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 4 4 15 15 5 5 24 24 -1 -2 186.3074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5998 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 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 14 14 11 11 15 15 2 2 16 16 17 17 6 6 11 11 6 6 10 10 2 2 2 4 4 4 7 7 21 21 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 14 14 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 16 17 7 16 17 4 12 4 12 18 19 20 18 19 20 7 22 1 13 2 12 10 11 10 11 10 11 13 21 13 21 3 22 3 22 23 24 25 23 24 25 14 26 14 26 1 3 1 3 101.4648 -20.4474 -137.0492 -66.8072 171.2806 54.6788 6.3943 -174.1499 174.0019 -6.5423 -140.8059 97.1981 -22.0625 50.902 -71.094 169.6454 0.475 -179.4002 179.7469 0.1509 178.8851 -0.5405 -38.8704 142.1681 82.1552 -96.8063 -159.3822 21.6563 -178.4865 1.9193 0.5002 -179.0941 178.2157 -1.9143 -0.7966 179.0734 -62.231 177.3864 56.6882 117.1973 -3.1853 -123.8836 0.05 -179.8925 179.6492 -0.2933 -179.9937 -0.4051 -0.0509 179.5376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00132 0.00217 0.00727 0.00859 0.01423 0.01443 0.01629 0.01883 0.01965 0.02420 0.02691 0.02914 0.03516 0.03728 0.04332 0.04993 0.05334 0.05654 0.05671 0.06031 0.06077 0.08961 0.11325 0.12084 0.12289 0.12773 0.12862 0.13068 0.13246 0.13681 0.14109 0.14961 0.14986 0.17628 0.18012 0.18167 0.18972 0.19548 0.20736 0.21020 0.21432 0.23406 0.24608 0.25339 0.26975 0.28563 0.29819 0.32286 0.33280 0.33671 0.33717 0.34085 0.34316 0.34743 0.34975 0.35024 0.35498 0.35819 0.36077 0.36496 0.37410 0.42561 0.43875 0.45977 0.47176 0.50118 0.51029 0.54945 0.58421 0.65360 1.05853 Angle between quadratic step and forces= 79.28 degrees. 1 2 3 0.01873423 0.00019305 0.00000002 0.00011119 0.00000033 0.00000033 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 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 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 3.34860 2.77425 2.52986 2.77733 2.53924 2.48970 2.50902 2.46687 2.21491 2.85955 2.05631 2.06209 2.64099 2.63013 2.83446 2.05740 2.06471 2.05631 2.62370 2.04803 2.05004 2.06526 2.05668 2.06423 2.62976 2.04344 2.12304 2.02098 2.12029 2.04096 2.11761 1.96495 1.89234 1.88689 1.91953 1.91662 1.88131 2.13733 2.09520 2.05052 2.06992 2.06130 2.15192 1.93785 1.93907 1.88734 1.90944 1.89109 1.89789 2.08878 2.10765 2.08673 2.15935 2.02445 2.09938 1.92360 1.93371 1.92636 1.89763 1.88086 1.90057 2.04289 2.12369 2.11661 2.03204 2.06732 2.18380 3.25168 3.13461 1.77089 -0.35687 -2.39196 -1.16601 2.98941 0.95433 0.11160 -3.03949 3.03691 -0.11419 -2.45753 1.69643 -0.38506 0.88841 -1.24082 2.96087 0.00829 -3.13112 3.13718 0.00263 3.12213 -0.00943 -0.67842 2.48130 1.43388 -1.68959 -2.78174 0.37797 -3.11518 0.03350 0.00873 -3.12578 3.11045 -0.03341 -0.01390 3.12542 -1.08614 3.09598 0.98940 2.04548 -0.05559 -2.16218 0.00087 -3.13972 3.13547 -0.00512 -3.14148 -0.00707 -0.00089 3.13352 0.00001 -0.00003 -0.00002 -0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00007 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00066 0.00020 0.00009 -0.00029 0.00021 -0.00010 0.00006 -0.00004 0.00055 0.00014 -0.00002 -0.00026 0.00026 -0.00001 0.00005 -0.00001 -0.00005 0.00029 -0.00009 0.00004 -0.00005 -0.00000 0.00006 -0.00032 -0.00001 -0.00058 0.00041 -0.00033 -0.00001 0.00005 0.00151 0.00021 -0.00050 -0.00059 -0.00032 -0.00037 0.00182 -0.00159 -0.00025 -0.00025 0.00002 0.00023 -0.00006 -0.00005 -0.00008 -0.00005 0.00017 0.00009 -0.00002 0.00066 -0.00064 0.00028 -0.00012 -0.00015 0.00011 0.00008 -0.00023 0.00018 -0.00010 -0.00004 0.00024 -0.00039 0.00016 -0.00004 0.00026 -0.00022 0.00018 -0.00011 -0.01104 -0.01142 -0.01083 -0.00837 -0.00875 -0.00816 -0.00052 -0.00019 -0.00326 -0.00293 0.00176 0.00191 0.00188 0.00446 0.00461 0.00458 -0.00073 -0.00041 -0.00029 -0.00003 0.00029 -0.00005 0.02790 0.02931 0.02877 0.03018 0.02776 0.02917 0.00071 0.00100 -0.00069 -0.00040 -0.00024 -0.00057 0.00108 0.00076 0.00356 0.00321 0.00336 0.00390 0.00355 0.00370 0.00001 0.00010 -0.00026 -0.00017 0.00063 0.00037 0.00055 0.00029 0.00009 -0.00066 0.00020 0.00009 -0.00029 0.00021 -0.00010 0.00006 -0.00004 0.00055 0.00014 -0.00002 -0.00026 0.00026 -0.00001 0.00005 -0.00001 -0.00005 0.00029 -0.00009 0.00004 -0.00005 -0.00000 0.00006 -0.00032 -0.00001 -0.00058 0.00041 -0.00033 -0.00001 0.00005 0.00151 0.00021 -0.00050 -0.00059 -0.00032 -0.00037 0.00182 -0.00159 -0.00025 -0.00025 0.00002 0.00023 -0.00006 -0.00005 -0.00008 -0.00005 0.00017 0.00009 -0.00002 0.00066 -0.00064 0.00028 -0.00012 -0.00015 0.00011 0.00008 -0.00023 0.00018 -0.00010 -0.00004 0.00024 -0.00039 0.00016 -0.00004 0.00026 -0.00022 0.00018 -0.00011 -0.01104 -0.01142 -0.01083 -0.00837 -0.00875 -0.00816 -0.00052 -0.00019 -0.00326 -0.00293 0.00176 0.00191 0.00188 0.00446 0.00461 0.00458 -0.00072 -0.00041 -0.00029 -0.00003 0.00029 -0.00005 0.02790 0.02931 0.02877 0.03018 0.02776 0.02918 0.00071 0.00100 -0.00069 -0.00040 -0.00024 -0.00057 0.00108 0.00076 0.00356 0.00321 0.00336 0.00390 0.00355 0.00370 0.00002 0.00010 -0.00026 -0.00017 0.00063 0.00037 0.00055 0.00029 3.34869 2.77358 2.53006 2.77742 2.53894 2.48991 2.50892 2.46694 2.21487 2.86010 2.05645 2.06208 2.64073 2.63039 2.83446 2.05745 2.06470 2.05626 2.62399 2.04795 2.05008 2.06522 2.05668 2.06429 2.62944 2.04342 2.12246 2.02139 2.11996 2.04095 2.11766 1.96647 1.89254 1.88639 1.91893 1.91630 1.88095 2.13915 2.09361 2.05027 2.06966 2.06133 2.15216 1.93778 1.93902 1.88726 1.90939 1.89126 1.89798 2.08876 2.10831 2.08609 2.15963 2.02433 2.09923 1.92371 1.93379 1.92613 1.89781 1.88076 1.90053 2.04312 2.12330 2.11677 2.03200 2.06759 2.18357 3.25185 3.13450 1.75986 -0.36830 -2.40279 -1.17437 2.98066 0.94617 0.11108 -3.03968 3.03365 -0.11711 -2.45576 1.69834 -0.38318 0.89287 -1.23622 2.96545 0.00756 -3.13154 3.13689 0.00260 3.12243 -0.00949 -0.65052 2.51061 1.46265 -1.65941 -2.75398 0.40715 -3.11447 0.03449 0.00804 -3.12618 3.11021 -0.03398 -0.01282 3.12618 -1.08257 3.09919 0.99276 2.04938 -0.05204 -2.15847 0.00089 -3.13961 3.13521 -0.00529 -3.14085 -0.00670 -0.00034 3.13381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.069378 0.018740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.052288e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 404 A 404 645 419 58 58 1007.1096711085 26 26 26 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 -0.0248477025 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.755534 0.000000 2.637020 4.822454 0.000000 7.617945 2.292741 5.968965 0.000000 9.438368 4.655020 8.153899 2.473739 0.000000 5.995801 1.468069 3.778203 2.748997 5.211282 0.000000 4.485193 2.480176 2.412293 3.638285 5.958729 1.513210 0.000000 7.467776 1.338745 5.778221 1.327719 3.403777 2.451434 3.384502 0.000000 6.860875 1.469697 5.040583 3.654248 5.845402 2.488561 3.078313 2.450992 0.000000 4.003735 2.954880 2.785520 3.700985 5.709606 2.552062 1.397552 3.474068 3.471478 0.000000 3.889128 3.682776 1.343706 4.935810 7.252591 2.517132 1.391805 4.717326 4.033143 2.384480 0.000000 8.384706 2.435959 6.920016 2.489810 3.632635 3.811769 4.614038 1.499933 2.817578 4.473329 5.944208 0.000000 2.725062 4.305288 2.404580 5.009553 6.828998 3.815492 2.408787 4.829191 4.612400 1.388400 2.727518 5.715958 0.000000 1.772000 5.020056 1.317494 5.954698 7.935737 4.224643 2.713316 5.778257 5.233290 2.370966 2.268339 6.784769 1.391608 0.000000 8.550824 3.500568 7.113195 1.305413 1.172082 4.051374 4.851974 2.295515 4.744821 4.709422 6.156671 2.833324 5.917138 6.972778 0.000000 6.438492 2.085424 4.282708 2.294240 4.611583 1.088151 2.144571 2.545839 3.395173 3.008490 3.074996 4.036866 4.252197 4.699520 3.511033 0.000000 6.410751 2.083732 3.956590 3.615013 6.057184 1.091213 2.144760 3.225388 2.688223 3.412361 2.619658 4.471066 4.539689 4.680460 4.903763 1.760808 0.000000 7.924918 2.119855 6.114597 4.009462 5.960064 3.332852 4.129433 2.724728 1.088731 4.500720 5.079159 2.622582 5.656280 6.315883 4.940106 4.106618 3.411765 0.000000 6.356590 2.123670 4.908057 4.042929 6.087479 3.063183 3.173735 2.855381 1.092598 3.155204 4.137581 2.988692 4.111299 4.854890 5.039903 3.979959 3.458954 1.780300 0.000000 6.641386 2.083202 4.618392 4.374964 6.706107 2.504369 2.987724 3.314130 1.088154 3.696357 3.593058 3.869362 4.709828 5.040947 5.566562 3.530718 2.301478 1.765055 1.772519 0.000000 4.866060 2.708120 3.869198 3.073759 4.869944 2.785741 2.162636 2.834621 3.328584 1.083772 3.379523 3.661499 2.141708 3.360680 3.925986 3.119089 3.790361 4.221983 2.940372 3.861309 0.000000 4.700190 3.999955 2.063999 5.349427 7.725997 2.722496 2.153340 5.131936 4.316964 3.378431 1.084832 6.399890 3.811736 3.233870 6.610048 3.228719 2.391597 5.268746 4.639470 3.676948 4.295185 0.000000 9.113920 2.758426 7.472941 3.180766 4.303359 4.177156 5.168493 2.139401 2.847610 5.244846 6.410013 1.092890 6.515910 7.477204 3.551046 4.467134 4.601155 2.256091 3.246957 3.806997 4.554176 6.718797 0.000000 9.006235 3.341450 7.677582 2.617462 2.911103 4.589915 5.367279 2.143207 3.893103 5.091987 6.738800 1.088348 6.290661 7.450752 2.419142 4.608965 5.327532 3.691915 4.000000 4.939783 4.162977 7.236888 1.772749 0.000000 7.939391 2.723829 6.716634 3.217852 4.390080 4.098975 4.590785 2.140972 2.682916 4.232634 5.887855 1.092343 5.327132 6.445215 3.622473 4.522214 4.787277 2.580790 2.455017 3.767794 3.396862 6.455487 1.765256 1.774171 0.000000 2.867988 4.996096 3.369933 5.474561 7.003241 4.709200 3.401325 5.320145 5.260494 2.161897 3.808051 6.021737 1.081340 2.160600 6.209100 5.089929 5.512969 6.240644 4.603093 5.495120 2.491050 4.891713 6.905602 6.479285 5.520005 0.000000 C10H11ClN4 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 0 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7022,-.8434,.5001;1.7184,1.1843,-.0485;-2.9913,.5938,-.9003;2.8251,-.7264,-.6658;4.5417,-2.4947,-.4522;.7551,1.0182,-1.1437;-.5917,.5235,-.663;2.6744,.2779,.1895;1.4093,2.2461,.9196;-.7224,-.4333,.3473;-1.76,1.0067,-1.2451;3.5311,.4576,1.4075;-1.9863,-.8692,.7219;-3.0718,-.3138,.0514;3.754,-1.628,-.4973;1.1721,.3187,-1.8654;.6387,1.9819,-1.6423;2.3125,2.7726,1.2237;.911,1.84,1.803;.7425,2.9591,.4389;.1515,-.8348,.8468;-1.712,1.7614,-2.0229;4.0933,1.3923,1.3392;4.2345,-.3665,1.5102;2.9105,.5069,2.3051;-2.1249,-1.6067,1.5004; 1.1144093 0.2314343 0.2146214 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= 404 RedAO= T EigKep= 1.62D-06 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 416 416 416 416 416 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1067.10851071810 -1067.10851072 1 1.063360903804e+03 -4.517001421472e+03 1.379438895026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887077697 LenY= 1886901695 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 8029 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 860000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.48D-14 1.23D-09 XBig12= 2.06D+02 5.54D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.48D-14 1.23D-09 XBig12= 4.48D+01 1.06D+00. 78 vectors produced by pass 2 Test12= 2.48D-14 1.23D-09 XBig12= 8.66D-01 9.05D-02. 78 vectors produced by pass 3 Test12= 2.48D-14 1.23D-09 XBig12= 6.54D-03 9.03D-03. 78 vectors produced by pass 4 Test12= 2.48D-14 1.23D-09 XBig12= 1.74D-05 2.60D-04. 70 vectors produced by pass 5 Test12= 2.48D-14 1.23D-09 XBig12= 3.06D-08 1.31D-05. 30 vectors produced by pass 6 Test12= 2.48D-14 1.23D-09 XBig12= 4.34D-11 6.50D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.23D-09 XBig12= 6.29D-14 2.52D-08. 1 vectors produced by pass 8 Test12= 2.48D-14 1.23D-09 XBig12= 9.11D-17 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 494 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.738 -34.551 224.938 -5.830 -16.036 179.647 285.035 -39.172 244.868 -5.125 -23.789 192.964 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22526.700S 2023-05-14T12:16:21.000 -101.56030 -14.37161 -14.33460 -14.32561 -14.29403 -10.28674 -10.27538 -10.23240 -10.22155 -10.21720 -10.20240 -10.20173 -10.20162 -10.19832 -10.17740 -9.47508 -7.23940 -7.23015 -7.22959 -1.00779 -0.97991 -0.94291 -0.88209 -0.86439 -0.83117 -0.78585 -0.75552 -0.73145 -0.69812 -0.65464 -0.62728 -0.61186 -0.54698 -0.52655 -0.52205 -0.49800 -0.48340 -0.46566 -0.44631 -0.44040 -0.43572 -0.42287 -0.41926 -0.41775 -0.40424 -0.39925 -0.39610 -0.38417 -0.37435 -0.36265 -0.34514 -0.32786 -0.32595 -0.30465 -0.29210 -0.27905 -0.26293 -0.24468 -0.04974 -0.03802 -0.02645 -0.00064 0.00673 0.01258 0.02069 0.02399 0.03617 0.04167 0.04328 0.04517 0.05147 0.05741 0.06113 0.06470 0.06856 0.07012 0.07612 0.08200 0.08711 0.09140 0.09398 0.09734 0.10442 0.10758 0.11365 0.11420 0.11607 0.12394 0.12951 0.13203 0.13742 0.13848 0.14866 0.15026 0.15365 0.16023 0.16280 0.16761 0.17556 0.17635 0.18052 0.18530 0.18814 0.19111 0.19598 0.20084 0.20495 0.20879 0.21125 0.21544 0.22250 0.22551 0.22943 0.23364 0.23870 0.23938 0.24368 0.24536 0.25054 0.25493 0.25635 0.26261 0.26350 0.26669 0.27424 0.27733 0.28312 0.29373 0.29622 0.29870 0.30153 0.31326 0.31802 0.32711 0.32741 0.33127 0.33645 0.34540 0.35145 0.35575 0.36322 0.36619 0.38761 0.39567 0.40618 0.41185 0.43664 0.44354 0.45067 0.45817 0.46402 0.46668 0.50450 0.50713 0.51762 0.52865 0.53816 0.54616 0.55436 0.56837 0.57446 0.58449 0.59316 0.59956 0.60457 0.62000 0.62859 0.63185 0.64116 0.65283 0.65571 0.66866 0.66995 0.67675 0.68938 0.69667 0.69981 0.70916 0.72402 0.72591 0.72755 0.73629 0.74326 0.75030 0.76736 0.77030 0.77591 0.79320 0.80249 0.81741 0.82313 0.83376 0.84565 0.85361 0.85796 0.86484 0.86923 0.88072 0.88714 0.90452 0.90589 0.91352 0.92453 0.92793 0.93446 0.94311 0.94999 0.95204 0.96557 0.96789 0.99145 1.01100 1.01822 1.03109 1.03659 1.05049 1.07085 1.08341 1.09851 1.10467 1.13422 1.14099 1.14843 1.17513 1.20317 1.23199 1.24099 1.25252 1.27376 1.29116 1.30686 1.32544 1.34508 1.34857 1.35239 1.37549 1.40087 1.40797 1.43895 1.44707 1.47233 1.48354 1.49208 1.52126 1.52640 1.53756 1.54435 1.55507 1.56245 1.57541 1.59698 1.60137 1.60901 1.61176 1.62741 1.63763 1.65227 1.65456 1.68142 1.69217 1.71002 1.73040 1.73724 1.76032 1.76534 1.78244 1.79938 1.80314 1.83528 1.84145 1.85332 1.86942 1.89272 1.89748 1.91631 1.94442 1.96461 1.97244 1.99415 2.01105 2.04222 2.07216 2.07678 2.08384 2.08843 2.10933 2.12100 2.12624 2.16088 2.17358 2.18094 2.18836 2.21408 2.22857 2.24557 2.25945 2.29741 2.30694 2.34471 2.37898 2.38470 2.39857 2.40452 2.41494 2.44356 2.45670 2.46414 2.47421 2.49166 2.50769 2.53299 2.54531 2.55799 2.57243 2.58413 2.59250 2.60538 2.62099 2.63124 2.65666 2.66957 2.68837 2.71233 2.72016 2.72980 2.74121 2.75813 2.77256 2.77954 2.81425 2.82250 2.84867 2.86172 2.87514 2.88549 2.89327 2.90731 2.91604 2.93338 2.94711 2.97094 2.97266 2.97929 3.00353 3.02778 3.04924 3.07675 3.10007 3.16023 3.18802 3.21897 3.24268 3.31836 3.34908 3.39502 3.44615 3.48588 3.50544 3.61693 3.64983 3.66266 3.70640 3.73523 3.78237 3.80420 3.81067 3.86541 3.88235 3.92435 3.93777 3.94819 3.99541 4.03792 4.04623 4.07947 4.11156 4.27825 4.39158 4.41488 4.47384 4.65783 4.86394 4.90839 5.19542 5.20433 9.77338 23.64522 23.83443 23.86141 23.89870 23.95879 23.97940 23.98518 24.06913 24.12964 24.42639 25.81366 26.03385 26.55832 35.55431 35.64515 35.66194 35.91084 215.76498 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 Cl N N N N C C C C C C C C C C H H H H H H H H H H H 0.439165 0.262552 -0.024600 -0.178312 -0.554468 -1.262242 1.425812 0.081598 -0.283742 -0.480498 -0.522647 -0.566977 -0.080723 -0.602889 0.154260 0.254818 0.216673 0.185323 0.200812 0.181864 0.203008 0.172749 0.216862 0.176051 0.195125 0.190427 -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 Cl N N N N C C C C C C C C C C 0.439165 0.262552 -0.024600 -0.178312 -0.554468 -0.790751 1.425812 0.081598 0.284256 -0.277489 -0.349898 0.021062 0.109704 -0.602889 0.154260 0.00000 -2.52977070e-01 3.73054447e+00 1.69900957e+00 2.76737653e+02 -3.45509242e+01 2.24938212e+02 -5.83048734e+00 -1.60362918e+01 1.79646859e+02 -9.0468 0.0014 0.0022 0.0022 6.1735 11.7916 17.5659 36.4980 63.4462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8461 36.3559 63.4187 98.0409 114.7842 130.3982 139.4093 157.8935 193.4271 214.4135 282.0504 309.9229 334.4050 369.9946 416.9224 419.8787 432.8803 492.6896 510.8934 538.7109 574.4939 594.7009 636.0576 654.1300 692.1055 749.6534 791.2737 829.0399 847.3645 916.8882 946.9164 988.7651 1005.7304 1042.3428 1051.1789 1067.1329 1106.6779 1110.4192 1140.1295 1175.3801 1185.9586 1230.1540 1252.0750 1287.1219 1321.1354 1324.4864 1368.4442 1397.4610 1424.1355 1454.2249 1459.6704 1465.1761 1469.0794 1483.4270 1491.5694 1494.3984 1525.6561 1581.4598 1609.6756 1622.3900 2193.5765 3049.5233 3051.1562 3079.1621 3110.5548 3127.8072 3135.4113 3147.1694 3156.9678 3177.3928 3189.7219 3219.7812 5.6238 6.9073 4.3649 3.9355 4.6270 1.4443 3.6546 2.8909 1.6670 2.6691 4.7738 4.5219 4.8699 3.6038 2.4711 3.6378 5.1214 3.0762 4.1331 4.3347 10.1213 3.4560 6.4588 6.7123 5.0412 4.9193 4.6325 3.0752 1.8181 2.1356 1.6744 1.7114 1.4780 3.3446 1.6506 1.6178 4.2548 3.3623 1.3348 1.4666 1.8583 2.6478 2.0597 7.0662 1.9872 1.6570 1.6097 1.2148 1.8385 1.2888 1.2089 1.0917 1.1755 1.1689 2.2235 1.0551 2.6155 3.2780 5.8881 5.0462 12.5968 1.0381 1.0396 1.0649 1.1005 1.0985 1.1003 1.1026 1.1052 1.0922 1.0910 1.0957 0.0007 0.0054 0.0103 0.0223 0.0359 0.0145 0.0418 0.0425 0.0367 0.0723 0.2238 0.2559 0.3209 0.2907 0.2531 0.3779 0.5654 0.4400 0.6356 0.7412 1.9682 0.7202 1.5395 1.6922 1.4228 1.6288 1.7089 1.2453 0.7692 1.0578 0.8846 0.9858 0.8808 2.1410 1.0746 1.0855 3.0702 2.4426 1.0223 1.1938 1.5399 2.3608 1.9024 6.8972 2.0436 1.7126 1.7760 1.3977 2.1969 1.6058 1.5176 1.3808 1.4947 1.5155 2.9146 1.3882 3.5869 4.8303 8.9887 7.8258 35.7121 5.6879 5.7020 5.9488 6.2736 6.3319 6.3728 6.4342 6.4897 6.4966 6.5401 6.6927 13.9999 8.7319 1.6434 3.6765 0.7667 2.8278 1.7649 4.5310 3.4965 2.3354 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1067.1085107 2.742E-9 1.1E-5 0.2011113 0.2156649 -1066.8928458 -1066.8919016 -1066.9513796 -27.5778744,9.2798848,18.2979897,-26.8908161,-8.8269642,-4.7441014 C01 [X(C10H11Cl1N4)] -0.1936311 -3.8009181 -1.5437361 -1.1173705 0.3448804 -0.3836485 0.3188553 -0.2257899 0.1185267 -0.3459977 0.1158472 -0.2490035 -1.4403773 -0.8054385 -0.1511995 -0.8103674 -1.4875643 -0.2372456 0.4540425 0.3306788 -0.5177692 -0.8907052 -0.0288105 0.0354931 0.1732673 -0.5719501 0.2795221 -0.2137559 0.2761509 -0.6466037 -1.5975271 -1.1873647 -0.0396693 -1.7147506 -2.4704371 -0.4678687 -0.3614882 -0.7214832 -0.7568518 -1.2144394 -0.6974475 -0.0711078 -0.7384005 -1.3541199 -0.0824032 -0.0006937 -0.0018272 -0.5633982 0.6260375 -0.0921068 -0.1530983 -0.3128328 0.2624415 -0.0944254 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5691,.8178,-.7214;1.7805,-1.2436,.3133;-2.9652,-.5708,.8448;2.8703,.6825,.9124;4.6183,2.4231,.7269;.7537,-1.0191,1.3383;-.5549,-.5339,.7536;2.7602,-.3579,.0948;1.5185,-2.345,-.6238;-.6116,.3775,-.3044;-1.7625,-.9793,1.2832;3.6879,-.6005,-1.0586;-1.8446,.8079,-.7756;-2.976,.2936,-.1495;3.8187,1.5668,.7617;1.1342,-.2917,2.0526;.5952,-1.9582,1.8711;2.4321,-2.8932,-.8477;1.0803,-1.9746,-1.5536;.8147,-3.0293,-.1541;.2962,.7477,-.7662;-1.7716,-1.6985,2.0953;4.2334,-1.5364,-.914;4.4063,.2114,-1.1541;3.123,-.6844,-1.9897;-1.9262,1.5108,-1.5932; Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C10H11ClN4)] 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 0 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5691,.8178,-.7214;1.7805,-1.2436,.3133;-2.9652,-.5708,.8448;2.8703,.6825,.9124;4.6183,2.4231,.7269;.7537,-1.0191,1.3383;-.5549,-.5339,.7536;2.7602,-.3579,.0948;1.5185,-2.345,-.6238;-.6116,.3775,-.3044;-1.7625,-.9793,1.2832;3.6879,-.6005,-1.0586;-1.8446,.8079,-.7756;-2.976,.2936,-.1495;3.8187,1.5668,.7617;1.1342,-.2917,2.0526;.5952,-1.9582,1.8711;2.4321,-2.8932,-.8477;1.0803,-1.9746,-1.5536;.8147,-3.0293,-.1541;.2962,.7477,-.7662;-1.7716,-1.6985,2.0953;4.2334,-1.5364,-.914;4.4063,.2114,-1.1541;3.123,-.6844,-1.9897;-1.9262,1.5108,-1.5932; oldchk=/home/valentin/Almacen/Insecticides/G4/Acetamiprid/gaussian/water/CONF2/ #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 Acetamiprid/ CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 404 A 404 645 419 58 58 1007.1096711085 26 26 26 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 -0.0248477025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.755534 0.000000 2.637020 4.822454 0.000000 7.617945 2.292741 5.968965 0.000000 9.438368 4.655020 8.153899 2.473739 0.000000 5.995801 1.468069 3.778203 2.748997 5.211282 0.000000 4.485193 2.480176 2.412293 3.638285 5.958729 1.513210 0.000000 7.467776 1.338745 5.778221 1.327719 3.403777 2.451434 3.384502 0.000000 6.860875 1.469697 5.040583 3.654248 5.845402 2.488561 3.078313 2.450992 0.000000 4.003735 2.954880 2.785520 3.700985 5.709606 2.552062 1.397552 3.474068 3.471478 0.000000 3.889128 3.682776 1.343706 4.935810 7.252591 2.517132 1.391805 4.717326 4.033143 2.384480 0.000000 8.384706 2.435959 6.920016 2.489810 3.632635 3.811769 4.614038 1.499933 2.817578 4.473329 5.944208 0.000000 2.725062 4.305288 2.404580 5.009553 6.828998 3.815492 2.408787 4.829191 4.612400 1.388400 2.727518 5.715958 0.000000 1.772000 5.020056 1.317494 5.954698 7.935737 4.224643 2.713316 5.778257 5.233290 2.370966 2.268339 6.784769 1.391608 0.000000 8.550824 3.500568 7.113195 1.305413 1.172082 4.051374 4.851974 2.295515 4.744821 4.709422 6.156671 2.833324 5.917138 6.972778 0.000000 6.438492 2.085424 4.282708 2.294240 4.611583 1.088151 2.144571 2.545839 3.395173 3.008490 3.074996 4.036866 4.252197 4.699520 3.511033 0.000000 6.410751 2.083732 3.956590 3.615013 6.057184 1.091213 2.144760 3.225388 2.688223 3.412361 2.619658 4.471066 4.539689 4.680460 4.903763 1.760808 0.000000 7.924918 2.119855 6.114597 4.009462 5.960064 3.332852 4.129433 2.724728 1.088731 4.500720 5.079159 2.622582 5.656280 6.315883 4.940106 4.106618 3.411765 0.000000 6.356590 2.123670 4.908057 4.042929 6.087479 3.063183 3.173735 2.855381 1.092598 3.155204 4.137581 2.988692 4.111299 4.854890 5.039903 3.979959 3.458954 1.780300 0.000000 6.641386 2.083202 4.618392 4.374964 6.706107 2.504369 2.987724 3.314130 1.088154 3.696357 3.593058 3.869362 4.709828 5.040947 5.566562 3.530718 2.301478 1.765055 1.772519 0.000000 4.866060 2.708120 3.869198 3.073759 4.869944 2.785741 2.162636 2.834621 3.328584 1.083772 3.379523 3.661499 2.141708 3.360680 3.925986 3.119089 3.790361 4.221983 2.940372 3.861309 0.000000 4.700190 3.999955 2.063999 5.349427 7.725997 2.722496 2.153340 5.131936 4.316964 3.378431 1.084832 6.399890 3.811736 3.233870 6.610048 3.228719 2.391597 5.268746 4.639470 3.676948 4.295185 0.000000 9.113920 2.758426 7.472941 3.180766 4.303359 4.177156 5.168493 2.139401 2.847610 5.244846 6.410013 1.092890 6.515910 7.477204 3.551046 4.467134 4.601155 2.256091 3.246957 3.806997 4.554176 6.718797 0.000000 9.006235 3.341450 7.677582 2.617462 2.911103 4.589915 5.367279 2.143207 3.893103 5.091987 6.738800 1.088348 6.290661 7.450752 2.419142 4.608965 5.327532 3.691915 4.000000 4.939783 4.162977 7.236888 1.772749 0.000000 7.939391 2.723829 6.716634 3.217852 4.390080 4.098975 4.590785 2.140972 2.682916 4.232634 5.887855 1.092343 5.327132 6.445215 3.622473 4.522214 4.787277 2.580790 2.455017 3.767794 3.396862 6.455487 1.765256 1.774171 0.000000 2.867988 4.996096 3.369933 5.474561 7.003241 4.709200 3.401325 5.320145 5.260494 2.161897 3.808051 6.021737 1.081340 2.160600 6.209100 5.089929 5.512969 6.240644 4.603093 5.495120 2.491050 4.891713 6.905602 6.479285 5.520005 0.000000 C10H11ClN4 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 0 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7022,-.8434,.5001;1.7184,1.1843,-.0485;-2.9913,.5938,-.9003;2.8251,-.7264,-.6658;4.5417,-2.4947,-.4522;.7551,1.0182,-1.1437;-.5917,.5235,-.663;2.6744,.2779,.1895;1.4093,2.2461,.9196;-.7224,-.4333,.3473;-1.76,1.0067,-1.2451;3.5311,.4576,1.4075;-1.9863,-.8692,.7219;-3.0718,-.3138,.0514;3.754,-1.628,-.4973;1.1721,.3187,-1.8654;.6387,1.9819,-1.6423;2.3125,2.7726,1.2237;.911,1.84,1.803;.7425,2.9591,.4389;.1515,-.8348,.8468;-1.712,1.7614,-2.0229;4.0933,1.3923,1.3392;4.2345,-.3665,1.5102;2.9105,.5069,2.3051;-2.1249,-1.6067,1.5004; 1.1144093 0.2314343 0.2146214 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= 404 RedAO= T EigKep= 1.62D-06 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 416 416 416 416 416 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1067.10851071817 -1067.10851072 1 1.063360904159e+03 -4.517001421434e+03 1.379438894633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887077697 LenY= 1886901695 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. PT277.700S 2023-05-14T12:16:56.000 -101.56030 -14.37161 -14.33460 -14.32561 -14.29403 -10.28674 -10.27538 -10.23240 -10.22155 -10.21720 -10.20240 -10.20173 -10.20162 -10.19832 -10.17740 -9.47508 -7.23940 -7.23015 -7.22959 -1.00779 -0.97991 -0.94291 -0.88209 -0.86439 -0.83117 -0.78585 -0.75552 -0.73145 -0.69812 -0.65464 -0.62728 -0.61186 -0.54698 -0.52655 -0.52205 -0.49800 -0.48340 -0.46566 -0.44631 -0.44040 -0.43572 -0.42287 -0.41926 -0.41775 -0.40424 -0.39925 -0.39610 -0.38417 -0.37435 -0.36265 -0.34514 -0.32786 -0.32595 -0.30465 -0.29210 -0.27905 -0.26293 -0.24468 -0.04974 -0.03802 -0.02645 -0.00064 0.00673 0.01258 0.02069 0.02399 0.03617 0.04167 0.04328 0.04517 0.05147 0.05741 0.06113 0.06470 0.06856 0.07012 0.07612 0.08200 0.08711 0.09140 0.09398 0.09734 0.10442 0.10758 0.11365 0.11420 0.11607 0.12394 0.12951 0.13203 0.13742 0.13848 0.14866 0.15026 0.15365 0.16023 0.16280 0.16761 0.17556 0.17635 0.18052 0.18530 0.18814 0.19111 0.19598 0.20084 0.20495 0.20879 0.21125 0.21544 0.22250 0.22551 0.22943 0.23364 0.23870 0.23938 0.24368 0.24536 0.25054 0.25493 0.25635 0.26261 0.26350 0.26669 0.27424 0.27733 0.28312 0.29373 0.29622 0.29870 0.30153 0.31326 0.31802 0.32711 0.32741 0.33127 0.33645 0.34540 0.35145 0.35575 0.36322 0.36619 0.38761 0.39567 0.40618 0.41185 0.43664 0.44354 0.45067 0.45817 0.46402 0.46668 0.50450 0.50713 0.51762 0.52865 0.53816 0.54616 0.55436 0.56837 0.57446 0.58449 0.59316 0.59956 0.60457 0.62000 0.62859 0.63185 0.64116 0.65283 0.65571 0.66866 0.66995 0.67675 0.68938 0.69667 0.69981 0.70916 0.72402 0.72591 0.72755 0.73629 0.74326 0.75030 0.76736 0.77030 0.77591 0.79320 0.80249 0.81741 0.82313 0.83376 0.84565 0.85361 0.85796 0.86484 0.86923 0.88072 0.88714 0.90452 0.90589 0.91352 0.92453 0.92793 0.93446 0.94311 0.94999 0.95204 0.96557 0.96789 0.99145 1.01100 1.01822 1.03109 1.03659 1.05049 1.07085 1.08341 1.09851 1.10467 1.13422 1.14099 1.14843 1.17513 1.20317 1.23199 1.24099 1.25252 1.27376 1.29116 1.30686 1.32544 1.34508 1.34857 1.35239 1.37549 1.40087 1.40797 1.43895 1.44707 1.47233 1.48354 1.49208 1.52126 1.52640 1.53756 1.54435 1.55507 1.56245 1.57541 1.59698 1.60137 1.60901 1.61176 1.62741 1.63763 1.65227 1.65456 1.68142 1.69217 1.71002 1.73040 1.73724 1.76032 1.76534 1.78244 1.79938 1.80314 1.83528 1.84145 1.85332 1.86942 1.89272 1.89748 1.91631 1.94442 1.96461 1.97244 1.99415 2.01105 2.04222 2.07216 2.07678 2.08384 2.08843 2.10933 2.12100 2.12624 2.16088 2.17358 2.18094 2.18836 2.21408 2.22857 2.24557 2.25945 2.29741 2.30694 2.34471 2.37898 2.38470 2.39857 2.40452 2.41494 2.44356 2.45670 2.46414 2.47421 2.49166 2.50769 2.53299 2.54531 2.55799 2.57243 2.58413 2.59250 2.60538 2.62099 2.63124 2.65666 2.66957 2.68837 2.71233 2.72016 2.72980 2.74121 2.75813 2.77256 2.77954 2.81425 2.82250 2.84867 2.86172 2.87514 2.88549 2.89327 2.90731 2.91604 2.93338 2.94711 2.97094 2.97266 2.97929 3.00353 3.02778 3.04924 3.07675 3.10007 3.16023 3.18802 3.21897 3.24268 3.31836 3.34908 3.39502 3.44615 3.48588 3.50544 3.61693 3.64983 3.66266 3.70640 3.73523 3.78237 3.80420 3.81067 3.86541 3.88235 3.92435 3.93777 3.94819 3.99541 4.03792 4.04623 4.07947 4.11156 4.27825 4.39158 4.41488 4.47384 4.65783 4.86394 4.90839 5.19542 5.20433 9.77338 23.64522 23.83443 23.86141 23.89870 23.95879 23.97940 23.98518 24.06913 24.12964 24.42639 25.81366 26.03385 26.55832 35.55431 35.64515 35.66194 35.91084 215.76498 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 Cl N N N N C C C C C C C C C C H H H H H H H H H H H 0.439165 0.262552 -0.024601 -0.178312 -0.554468 -1.262243 1.425812 0.081598 -0.283742 -0.480498 -0.522647 -0.566977 -0.080723 -0.602888 0.154259 0.254818 0.216673 0.185323 0.200812 0.181864 0.203008 0.172749 0.216862 0.176051 0.195125 0.190427 -0.00000 -0.6430 9.4821 4.3185 10.4390 -153.1108 -103.2827 -90.0456 36.5715 9.5908 -4.8213 -37.6311 12.1970 25.4341 36.5715 9.5908 -4.8213 -98.4293 78.8060 8.7967 -73.0293 150.1279 64.8677 3.1570 12.2295 12.6452 -6.2305 -6602.6117 -1050.8894 -486.8452 791.9407 139.2629 307.9410 -28.5118 16.3441 -17.2628 -1406.8897 -971.9837 -227.5931 -44.5932 47.4689 37.3484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-14T00:00:00.000 0 Wavefunction Acetamiprid/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.1085107 RMSD=4.375e-09 Dipole=-0.1936317,-3.8009176,-1.5437362 Quadrupole=-27.5778695,9.2798828,18.2979866,-26.8908132,-8.8269646,-4.7441006 PG=C01 [X(C10H11Cl1N4)] 0 -4.5691200752 0.8177890255 -0.7214240663 0 1.7804580682 -1.2436153728 0.3133264498 0 -2.965168553 -0.5708188561 0.8447762495 0 2.8703370547 0.6825150157 0.9123661311 0 4.6182635972 2.4231302648 0.7269006555 0 0.7537353435 -1.0191093859 1.3383448324 0 -0.5548821153 -0.5339467798 0.7535874463 0 2.7602210705 -0.3578563093 0.0948464569 0 1.5184539382 -2.3450444416 -0.6238063755 0 -0.6115863098 0.3774630299 -0.3043677436 0 -1.7624776073 -0.9793366287 1.2831739691 0 3.6878770425 -0.6005301459 -1.0585673968 0 -1.8446136365 0.8078868996 -0.7755730122 0 -2.9759988477 0.2935574552 -0.1494703242 0 3.8187274886 1.5667963783 0.7616795149 0 1.1341916211 -0.2917100947 2.0526389991 0 0.5952487554 -1.9581523289 1.8710988421 0 2.4320782916 -2.8932225607 -0.8476949739 0 1.0803443691 -1.9745621088 -1.5536311217 0 0.8147438266 -3.029301911 -0.1540588552 0 0.29622952 0.7477458963 -0.7662373858 0 -1.7716166359 -1.6985084506 2.0953126716 0 4.2333823464 -1.5364424005 -0.9139988518 0 4.4062598482 0.211447559 -1.154066536 0 3.1229981399 -0.6844144335 -1.9897427087 0 -1.9261953199 1.5107807269 -1.5932407634 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C10H11ClN4)] 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 0 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5691,.8178,-.7214;1.7805,-1.2436,.3133;-2.9652,-.5708,.8448;2.8703,.6825,.9124;4.6183,2.4231,.7269;.7537,-1.0191,1.3383;-.5549,-.5339,.7536;2.7602,-.3579,.0948;1.5185,-2.345,-.6238;-.6116,.3775,-.3044;-1.7625,-.9793,1.2832;3.6879,-.6005,-1.0586;-1.8446,.8079,-.7756;-2.976,.2936,-.1495;3.8187,1.5668,.7617;1.1342,-.2917,2.0526;.5952,-1.9582,1.8711;2.4321,-2.8932,-.8477;1.0803,-1.9746,-1.5536;.8147,-3.0293,-.1541;.2962,.7477,-.7662;-1.7716,-1.6985,2.0953;4.2334,-1.5364,-.914;4.4063,.2114,-1.1541;3.123,-.6844,-1.9897;-1.9262,1.5108,-1.5932; oldchk=/home/valentin/Almacen/Insecticides/G4/Acetamiprid/gaussian/water/CONF2/ #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 Acetamiprid/ CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 404 A 404 645 419 58 58 1007.1096711085 26 26 26 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 -0.0248477025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.755534 0.000000 2.637020 4.822454 0.000000 7.617945 2.292741 5.968965 0.000000 9.438368 4.655020 8.153899 2.473739 0.000000 5.995801 1.468069 3.778203 2.748997 5.211282 0.000000 4.485193 2.480176 2.412293 3.638285 5.958729 1.513210 0.000000 7.467776 1.338745 5.778221 1.327719 3.403777 2.451434 3.384502 0.000000 6.860875 1.469697 5.040583 3.654248 5.845402 2.488561 3.078313 2.450992 0.000000 4.003735 2.954880 2.785520 3.700985 5.709606 2.552062 1.397552 3.474068 3.471478 0.000000 3.889128 3.682776 1.343706 4.935810 7.252591 2.517132 1.391805 4.717326 4.033143 2.384480 0.000000 8.384706 2.435959 6.920016 2.489810 3.632635 3.811769 4.614038 1.499933 2.817578 4.473329 5.944208 0.000000 2.725062 4.305288 2.404580 5.009553 6.828998 3.815492 2.408787 4.829191 4.612400 1.388400 2.727518 5.715958 0.000000 1.772000 5.020056 1.317494 5.954698 7.935737 4.224643 2.713316 5.778257 5.233290 2.370966 2.268339 6.784769 1.391608 0.000000 8.550824 3.500568 7.113195 1.305413 1.172082 4.051374 4.851974 2.295515 4.744821 4.709422 6.156671 2.833324 5.917138 6.972778 0.000000 6.438492 2.085424 4.282708 2.294240 4.611583 1.088151 2.144571 2.545839 3.395173 3.008490 3.074996 4.036866 4.252197 4.699520 3.511033 0.000000 6.410751 2.083732 3.956590 3.615013 6.057184 1.091213 2.144760 3.225388 2.688223 3.412361 2.619658 4.471066 4.539689 4.680460 4.903763 1.760808 0.000000 7.924918 2.119855 6.114597 4.009462 5.960064 3.332852 4.129433 2.724728 1.088731 4.500720 5.079159 2.622582 5.656280 6.315883 4.940106 4.106618 3.411765 0.000000 6.356590 2.123670 4.908057 4.042929 6.087479 3.063183 3.173735 2.855381 1.092598 3.155204 4.137581 2.988692 4.111299 4.854890 5.039903 3.979959 3.458954 1.780300 0.000000 6.641386 2.083202 4.618392 4.374964 6.706107 2.504369 2.987724 3.314130 1.088154 3.696357 3.593058 3.869362 4.709828 5.040947 5.566562 3.530718 2.301478 1.765055 1.772519 0.000000 4.866060 2.708120 3.869198 3.073759 4.869944 2.785741 2.162636 2.834621 3.328584 1.083772 3.379523 3.661499 2.141708 3.360680 3.925986 3.119089 3.790361 4.221983 2.940372 3.861309 0.000000 4.700190 3.999955 2.063999 5.349427 7.725997 2.722496 2.153340 5.131936 4.316964 3.378431 1.084832 6.399890 3.811736 3.233870 6.610048 3.228719 2.391597 5.268746 4.639470 3.676948 4.295185 0.000000 9.113920 2.758426 7.472941 3.180766 4.303359 4.177156 5.168493 2.139401 2.847610 5.244846 6.410013 1.092890 6.515910 7.477204 3.551046 4.467134 4.601155 2.256091 3.246957 3.806997 4.554176 6.718797 0.000000 9.006235 3.341450 7.677582 2.617462 2.911103 4.589915 5.367279 2.143207 3.893103 5.091987 6.738800 1.088348 6.290661 7.450752 2.419142 4.608965 5.327532 3.691915 4.000000 4.939783 4.162977 7.236888 1.772749 0.000000 7.939391 2.723829 6.716634 3.217852 4.390080 4.098975 4.590785 2.140972 2.682916 4.232634 5.887855 1.092343 5.327132 6.445215 3.622473 4.522214 4.787277 2.580790 2.455017 3.767794 3.396862 6.455487 1.765256 1.774171 0.000000 2.867988 4.996096 3.369933 5.474561 7.003241 4.709200 3.401325 5.320145 5.260494 2.161897 3.808051 6.021737 1.081340 2.160600 6.209100 5.089929 5.512969 6.240644 4.603093 5.495120 2.491050 4.891713 6.905602 6.479285 5.520005 0.000000 C10H11ClN4 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 0 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7022,-.8434,.5001;1.7184,1.1843,-.0485;-2.9913,.5938,-.9003;2.8251,-.7264,-.6658;4.5417,-2.4947,-.4522;.7551,1.0182,-1.1437;-.5917,.5235,-.663;2.6744,.2779,.1895;1.4093,2.2461,.9196;-.7224,-.4333,.3473;-1.76,1.0067,-1.2451;3.5311,.4576,1.4075;-1.9863,-.8692,.7219;-3.0718,-.3138,.0514;3.754,-1.628,-.4973;1.1721,.3187,-1.8654;.6387,1.9819,-1.6423;2.3125,2.7726,1.2237;.911,1.84,1.803;.7425,2.9591,.4389;.1515,-.8348,.8468;-1.712,1.7614,-2.0229;4.0933,1.3923,1.3392;4.2345,-.3665,1.5102;2.9105,.5069,2.3051;-2.1249,-1.6067,1.5004; 1.1144093 0.2314343 0.2146214 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= 404 RedAO= T EigKep= 1.62D-06 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 416 416 416 416 416 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1067.10851071817 -1067.10851072 1 1.063360904159e+03 -4.517001421434e+03 1.379438894633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887077697 LenY= 1886901695 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 4.6239 268.14 0.0063 0.000 58 59 0.69907 -1066.93858696 2 Singlet-A 4.9979 248.07 0.1107 0.000 57 59 0.21832 58 60 0.63709 58 61 -0.16028 3 Singlet-A 5.0838 243.88 0.1621 0.000 54 60 0.16524 54 61 -0.10158 55 59 -0.11630 57 59 0.61612 58 60 -0.23554 4 Singlet-A 5.2729 235.13 0.0095 0.000 56 59 -0.12699 56 60 0.37760 56 61 0.34786 57 60 -0.37042 57 61 -0.27331 5 Singlet-A 5.3282 232.69 0.0082 0.000 55 59 0.68401 57 59 0.11102 6 Singlet-A 5.4107 229.15 0.4013 0.000 56 59 -0.15875 57 60 0.13189 58 60 0.14320 58 61 0.63620 7 Singlet-A 5.6443 219.66 0.0629 0.000 55 60 0.38606 55 61 -0.19092 56 59 -0.33385 56 60 -0.18904 56 61 -0.15461 57 60 -0.30075 57 61 0.13808 8 Singlet-A 5.6858 218.06 0.0395 0.000 55 60 0.35579 55 61 -0.17126 56 59 0.53389 58 61 0.18142 9 Singlet-A 5.7426 215.90 0.0507 0.000 54 59 -0.13343 55 60 0.32068 55 61 -0.16706 56 59 -0.19956 56 60 0.17856 56 61 0.22364 57 60 0.45404 58 61 -0.10128 10 Singlet-A 5.8436 212.17 0.0013 0.000 57 61 0.10436 58 62 0.65540 58 64 -0.18972 PT10759.100S 2023-05-14T12:39:28.000 -101.56030 -14.37161 -14.33460 -14.32561 -14.29403 -10.28674 -10.27538 -10.23240 -10.22155 -10.21720 -10.20240 -10.20173 -10.20162 -10.19832 -10.17740 -9.47508 -7.23940 -7.23015 -7.22959 -1.00779 -0.97991 -0.94291 -0.88209 -0.86439 -0.83117 -0.78585 -0.75552 -0.73145 -0.69812 -0.65464 -0.62728 -0.61186 -0.54698 -0.52655 -0.52205 -0.49800 -0.48340 -0.46566 -0.44631 -0.44040 -0.43572 -0.42287 -0.41926 -0.41775 -0.40424 -0.39925 -0.39610 -0.38417 -0.37435 -0.36265 -0.34514 -0.32786 -0.32595 -0.30465 -0.29210 -0.27905 -0.26293 -0.24468 -0.04974 -0.03802 -0.02645 -0.00064 0.00673 0.01258 0.02069 0.02399 0.03617 0.04167 0.04328 0.04517 0.05147 0.05741 0.06113 0.06470 0.06856 0.07012 0.07612 0.08200 0.08711 0.09140 0.09398 0.09734 0.10442 0.10758 0.11365 0.11420 0.11607 0.12394 0.12951 0.13203 0.13742 0.13848 0.14866 0.15026 0.15365 0.16023 0.16280 0.16761 0.17556 0.17635 0.18052 0.18530 0.18814 0.19111 0.19598 0.20084 0.20495 0.20879 0.21125 0.21544 0.22250 0.22551 0.22943 0.23364 0.23870 0.23938 0.24368 0.24536 0.25054 0.25493 0.25635 0.26261 0.26350 0.26669 0.27424 0.27733 0.28312 0.29373 0.29622 0.29870 0.30153 0.31326 0.31802 0.32711 0.32741 0.33127 0.33645 0.34540 0.35145 0.35575 0.36322 0.36619 0.38761 0.39567 0.40618 0.41185 0.43664 0.44354 0.45067 0.45817 0.46402 0.46668 0.50450 0.50713 0.51762 0.52865 0.53816 0.54616 0.55436 0.56837 0.57446 0.58449 0.59316 0.59956 0.60457 0.62000 0.62859 0.63185 0.64116 0.65283 0.65571 0.66866 0.66995 0.67675 0.68938 0.69667 0.69981 0.70916 0.72402 0.72591 0.72755 0.73629 0.74326 0.75030 0.76736 0.77030 0.77591 0.79320 0.80249 0.81741 0.82313 0.83376 0.84565 0.85361 0.85796 0.86484 0.86923 0.88072 0.88714 0.90452 0.90589 0.91352 0.92453 0.92793 0.93446 0.94311 0.94999 0.95204 0.96557 0.96789 0.99145 1.01100 1.01822 1.03109 1.03659 1.05049 1.07085 1.08341 1.09851 1.10467 1.13422 1.14099 1.14843 1.17513 1.20317 1.23199 1.24099 1.25252 1.27376 1.29116 1.30686 1.32544 1.34508 1.34857 1.35239 1.37549 1.40087 1.40797 1.43895 1.44707 1.47233 1.48354 1.49208 1.52126 1.52640 1.53756 1.54435 1.55507 1.56245 1.57541 1.59698 1.60137 1.60901 1.61176 1.62741 1.63763 1.65227 1.65456 1.68142 1.69217 1.71002 1.73040 1.73724 1.76032 1.76534 1.78244 1.79938 1.80314 1.83528 1.84145 1.85332 1.86942 1.89272 1.89748 1.91631 1.94442 1.96461 1.97244 1.99415 2.01105 2.04222 2.07216 2.07678 2.08384 2.08843 2.10933 2.12100 2.12624 2.16088 2.17358 2.18094 2.18836 2.21408 2.22857 2.24557 2.25945 2.29741 2.30694 2.34471 2.37898 2.38470 2.39857 2.40452 2.41494 2.44356 2.45670 2.46414 2.47421 2.49166 2.50769 2.53299 2.54531 2.55799 2.57243 2.58413 2.59250 2.60538 2.62099 2.63124 2.65666 2.66957 2.68837 2.71233 2.72016 2.72980 2.74121 2.75813 2.77256 2.77954 2.81425 2.82250 2.84867 2.86172 2.87514 2.88549 2.89327 2.90731 2.91604 2.93338 2.94711 2.97094 2.97266 2.97929 3.00353 3.02778 3.04924 3.07675 3.10007 3.16023 3.18802 3.21897 3.24268 3.31836 3.34908 3.39502 3.44615 3.48588 3.50544 3.61693 3.64983 3.66266 3.70640 3.73523 3.78237 3.80420 3.81067 3.86541 3.88235 3.92435 3.93777 3.94819 3.99541 4.03792 4.04623 4.07947 4.11156 4.27825 4.39158 4.41488 4.47384 4.65783 4.86394 4.90839 5.19542 5.20433 9.77338 23.64522 23.83443 23.86141 23.89870 23.95879 23.97940 23.98518 24.06913 24.12964 24.42639 25.81366 26.03385 26.55832 35.55431 35.64515 35.66194 35.91084 215.76498 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 Cl N N N N C C C C C C C C C C H H H H H H H H H H H 0.439165 0.262552 -0.024601 -0.178312 -0.554468 -1.262243 1.425812 0.081598 -0.283742 -0.480498 -0.522647 -0.566977 -0.080723 -0.602888 0.154259 0.254818 0.216673 0.185323 0.200812 0.181864 0.203008 0.172749 0.216862 0.176051 0.195125 0.190427 -0.00000 -0.6430 9.4821 4.3185 10.4390 -153.1108 -103.2827 -90.0456 36.5715 9.5908 -4.8213 -37.6311 12.1970 25.4341 36.5715 9.5908 -4.8213 -98.4293 78.8060 8.7967 -73.0293 150.1279 64.8677 3.1570 12.2295 12.6452 -6.2305 -6602.6117 -1050.8894 -486.8452 791.9407 139.2629 307.9410 -28.5118 16.3441 -17.2628 -1406.8897 -971.9837 -227.5931 -44.5932 47.4689 37.3484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-14T00:00:00.000 0 Electronic spectrum Acetamiprid/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.1085107 RMSD=4.109e-09 PG=C01 [X(C10H11Cl1N4)] 0 -4.5691200752 0.8177890255 -0.7214240663 0 1.7804580682 -1.2436153728 0.3133264498 0 -2.965168553 -0.5708188561 0.8447762495 0 2.8703370547 0.6825150157 0.9123661311 0 4.6182635972 2.4231302648 0.7269006555 0 0.7537353435 -1.0191093859 1.3383448324 0 -0.5548821153 -0.5339467798 0.7535874463 0 2.7602210705 -0.3578563093 0.0948464569 0 1.5184539382 -2.3450444416 -0.6238063755 0 -0.6115863098 0.3774630299 -0.3043677436 0 -1.7624776073 -0.9793366287 1.2831739691 0 3.6878770425 -0.6005301459 -1.0585673968 0 -1.8446136365 0.8078868996 -0.7755730122 0 -2.9759988477 0.2935574552 -0.1494703242 0 3.8187274886 1.5667963783 0.7616795149 0 1.1341916211 -0.2917100947 2.0526389991 0 0.5952487554 -1.9581523289 1.8710988421 0 2.4320782916 -2.8932225607 -0.8476949739 0 1.0803443691 -1.9745621088 -1.5536311217 0 0.8147438266 -3.029301911 -0.1540588552 0 0.29622952 0.7477458963 -0.7662373858 0 -1.7716166359 -1.6985084506 2.0953126716 0 4.2333823464 -1.5364424005 -0.9139988518 0 4.4062598482 0.211447559 -1.154066536 0 3.1229981399 -0.6844144335 -1.9897427087 0 -1.9261953199 1.5107807269 -1.5932407634 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C10H11ClN4)] 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 0 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5691,.8178,-.7214;1.7805,-1.2436,.3133;-2.9652,-.5708,.8448;2.8703,.6825,.9124;4.6183,2.4231,.7269;.7537,-1.0191,1.3383;-.5549,-.5339,.7536;2.7602,-.3579,.0948;1.5185,-2.345,-.6238;-.6116,.3775,-.3044;-1.7625,-.9793,1.2832;3.6879,-.6005,-1.0586;-1.8446,.8079,-.7756;-2.976,.2936,-.1495;3.8187,1.5668,.7617;1.1342,-.2917,2.0526;.5952,-1.9582,1.8711;2.4321,-2.8932,-.8477;1.0803,-1.9746,-1.5536;.8147,-3.0293,-.1541;.2962,.7477,-.7662;-1.7716,-1.6985,2.0953;4.2334,-1.5364,-.914;4.4063,.2114,-1.1541;3.123,-.6844,-1.9897;-1.9262,1.5108,-1.5932; oldchk=/home/valentin/Almacen/Insecticides/G4/Acetamiprid/gaussian/water/CONF2/ #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 Acetamiprid/ CONF2 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 782 A 692 A 692 1008 782 58 58 1007.1096711085 26 26 26 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 -0.0248477025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.755534 0.000000 2.637020 4.822454 0.000000 7.617945 2.292741 5.968965 0.000000 9.438368 4.655020 8.153899 2.473739 0.000000 5.995801 1.468069 3.778203 2.748997 5.211282 0.000000 4.485193 2.480176 2.412293 3.638285 5.958729 1.513210 0.000000 7.467776 1.338745 5.778221 1.327719 3.403777 2.451434 3.384502 0.000000 6.860875 1.469697 5.040583 3.654248 5.845402 2.488561 3.078313 2.450992 0.000000 4.003735 2.954880 2.785520 3.700985 5.709606 2.552062 1.397552 3.474068 3.471478 0.000000 3.889128 3.682776 1.343706 4.935810 7.252591 2.517132 1.391805 4.717326 4.033143 2.384480 0.000000 8.384706 2.435959 6.920016 2.489810 3.632635 3.811769 4.614038 1.499933 2.817578 4.473329 5.944208 0.000000 2.725062 4.305288 2.404580 5.009553 6.828998 3.815492 2.408787 4.829191 4.612400 1.388400 2.727518 5.715958 0.000000 1.772000 5.020056 1.317494 5.954698 7.935737 4.224643 2.713316 5.778257 5.233290 2.370966 2.268339 6.784769 1.391608 0.000000 8.550824 3.500568 7.113195 1.305413 1.172082 4.051374 4.851974 2.295515 4.744821 4.709422 6.156671 2.833324 5.917138 6.972778 0.000000 6.438492 2.085424 4.282708 2.294240 4.611583 1.088151 2.144571 2.545839 3.395173 3.008490 3.074996 4.036866 4.252197 4.699520 3.511033 0.000000 6.410751 2.083732 3.956590 3.615013 6.057184 1.091213 2.144760 3.225388 2.688223 3.412361 2.619658 4.471066 4.539689 4.680460 4.903763 1.760808 0.000000 7.924918 2.119855 6.114597 4.009462 5.960064 3.332852 4.129433 2.724728 1.088731 4.500720 5.079159 2.622582 5.656280 6.315883 4.940106 4.106618 3.411765 0.000000 6.356590 2.123670 4.908057 4.042929 6.087479 3.063183 3.173735 2.855381 1.092598 3.155204 4.137581 2.988692 4.111299 4.854890 5.039903 3.979959 3.458954 1.780300 0.000000 6.641386 2.083202 4.618392 4.374964 6.706107 2.504369 2.987724 3.314130 1.088154 3.696357 3.593058 3.869362 4.709828 5.040947 5.566562 3.530718 2.301478 1.765055 1.772519 0.000000 4.866060 2.708120 3.869198 3.073759 4.869944 2.785741 2.162636 2.834621 3.328584 1.083772 3.379523 3.661499 2.141708 3.360680 3.925986 3.119089 3.790361 4.221983 2.940372 3.861309 0.000000 4.700190 3.999955 2.063999 5.349427 7.725997 2.722496 2.153340 5.131936 4.316964 3.378431 1.084832 6.399890 3.811736 3.233870 6.610048 3.228719 2.391597 5.268746 4.639470 3.676948 4.295185 0.000000 9.113920 2.758426 7.472941 3.180766 4.303359 4.177156 5.168493 2.139401 2.847610 5.244846 6.410013 1.092890 6.515910 7.477204 3.551046 4.467134 4.601155 2.256091 3.246957 3.806997 4.554176 6.718797 0.000000 9.006235 3.341450 7.677582 2.617462 2.911103 4.589915 5.367279 2.143207 3.893103 5.091987 6.738800 1.088348 6.290661 7.450752 2.419142 4.608965 5.327532 3.691915 4.000000 4.939783 4.162977 7.236888 1.772749 0.000000 7.939391 2.723829 6.716634 3.217852 4.390080 4.098975 4.590785 2.140972 2.682916 4.232634 5.887855 1.092343 5.327132 6.445215 3.622473 4.522214 4.787277 2.580790 2.455017 3.767794 3.396862 6.455487 1.765256 1.774171 0.000000 2.867988 4.996096 3.369933 5.474561 7.003241 4.709200 3.401325 5.320145 5.260494 2.161897 3.808051 6.021737 1.081340 2.160600 6.209100 5.089929 5.512969 6.240644 4.603093 5.495120 2.491050 4.891713 6.905602 6.479285 5.520005 0.000000 C10H11ClN4 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 0 211.58679999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7022,-.8434,.5001;1.7184,1.1843,-.0485;-2.9913,.5938,-.9003;2.8251,-.7264,-.6658;4.5417,-2.4947,-.4522;.7551,1.0182,-1.1437;-.5917,.5235,-.663;2.6744,.2779,.1895;1.4093,2.2461,.9196;-.7224,-.4333,.3473;-1.76,1.0067,-1.2451;3.5311,.4576,1.4075;-1.9863,-.8692,.7219;-3.0718,-.3138,.0514;3.754,-1.628,-.4973;1.1721,.3187,-1.8654;.6387,1.9819,-1.6423;2.3125,2.7726,1.2237;.911,1.84,1.803;.7425,2.9591,.4389;.1515,-.8348,.8468;-1.712,1.7614,-2.0229;4.0933,1.3923,1.3392;4.2345,-.3665,1.5102;2.9105,.5069,2.3051;-2.1249,-1.6067,1.5004; 1.1144093 0.2314343 0.2146214 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 692 1.00D-06 EigRej= -1.00D+00 NBFU= 692 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= 776 776 776 776 776 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1067.11162296488 -1067.15497626825 -0.043353303370 -1067.15492253155 0.000053736700 -1067.15520833095 -0.000285799403 -1067.15524074710 -0.000032416155 -1067.15524429064 -0.000003543535 -1067.15524504445 -0.000000753812 -1067.15524507667 -0.000000032220 -1067.15524508294 -0.000000006269 -1067.15524508315 -0.000000000210 -1067.15524508319 -0.000000000043 -1067.15524508 11 1.063156998331e+03 -4.517084289248e+03 1.379678933910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886200345 LenY= 1885588039 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. PT10105.600S 2023-05-14T13:00:34.000 -101.55859 -14.37055 -14.33295 -14.32443 -14.29205 -10.28455 -10.27291 -10.23082 -10.21955 -10.21537 -10.20065 -10.19995 -10.19988 -10.19623 -10.17575 -9.47349 -7.23708 -7.22892 -7.22840 -1.00517 -0.97636 -0.94020 -0.87850 -0.86155 -0.82882 -0.78383 -0.75372 -0.72971 -0.69624 -0.65249 -0.62524 -0.60973 -0.54522 -0.52505 -0.52014 -0.49657 -0.48222 -0.46437 -0.44507 -0.43936 -0.43433 -0.42162 -0.41841 -0.41648 -0.40302 -0.39844 -0.39524 -0.38253 -0.37343 -0.36159 -0.34478 -0.32734 -0.32513 -0.30389 -0.29106 -0.27831 -0.26202 -0.24422 -0.04981 -0.03796 -0.02610 -0.00198 0.00566 0.01080 0.01944 0.02295 0.03484 0.04006 0.04203 0.04321 0.05094 0.05569 0.05924 0.06327 0.06621 0.06852 0.07407 0.08066 0.08584 0.09010 0.09214 0.09461 0.10103 0.10499 0.11058 0.11210 0.11392 0.12092 0.12678 0.12858 0.13417 0.13520 0.14504 0.14575 0.15019 0.15489 0.15896 0.16384 0.16904 0.17089 0.17623 0.17830 0.18096 0.18565 0.18984 0.19519 0.19835 0.20166 0.20489 0.20726 0.21485 0.21723 0.21942 0.22503 0.22788 0.23094 0.23608 0.23739 0.24226 0.24442 0.24777 0.25077 0.25457 0.25672 0.26289 0.26419 0.27145 0.27672 0.28223 0.28367 0.28776 0.29621 0.30118 0.30652 0.30943 0.31235 0.31582 0.31869 0.32110 0.32922 0.33696 0.33933 0.34344 0.34741 0.35154 0.36056 0.36633 0.37352 0.37781 0.38116 0.38690 0.38928 0.40331 0.40471 0.41020 0.41414 0.42205 0.42499 0.42858 0.44152 0.44974 0.45308 0.46313 0.46741 0.47884 0.48166 0.49054 0.49588 0.50074 0.51267 0.51554 0.52591 0.52999 0.53228 0.54089 0.54780 0.55443 0.55632 0.56332 0.56716 0.57161 0.57509 0.57735 0.58572 0.59498 0.59739 0.60169 0.60702 0.61277 0.61492 0.62104 0.62212 0.62764 0.63433 0.63844 0.64420 0.65308 0.65686 0.66609 0.67604 0.67757 0.68188 0.69232 0.69697 0.70230 0.70395 0.70963 0.71631 0.72229 0.72724 0.73139 0.73949 0.74342 0.74530 0.74891 0.75871 0.76276 0.76831 0.77061 0.78434 0.79211 0.79851 0.80452 0.80920 0.81222 0.82212 0.82566 0.83956 0.84592 0.85736 0.86457 0.86835 0.87764 0.89046 0.90074 0.90484 0.90685 0.91355 0.92151 0.92624 0.93716 0.95187 0.96051 0.96585 0.97267 0.98375 0.99431 1.00839 1.02387 1.02896 1.03730 1.04716 1.05477 1.06366 1.07835 1.09235 1.09891 1.10502 1.11093 1.11311 1.12030 1.13107 1.13617 1.13996 1.14156 1.14665 1.15274 1.16019 1.16595 1.17059 1.18068 1.18611 1.20335 1.20724 1.20874 1.21559 1.22130 1.22978 1.23858 1.24887 1.25432 1.25856 1.26179 1.26769 1.28234 1.29001 1.29956 1.30548 1.31456 1.32049 1.32486 1.33308 1.33856 1.34484 1.35958 1.36514 1.37415 1.38728 1.39540 1.40333 1.40662 1.41192 1.41574 1.43218 1.43826 1.44248 1.44713 1.45999 1.46431 1.47311 1.47612 1.48685 1.50690 1.51096 1.52391 1.53486 1.54669 1.55273 1.56098 1.56415 1.57541 1.58798 1.60260 1.62555 1.62910 1.63772 1.64490 1.66075 1.66791 1.68573 1.69087 1.70431 1.72029 1.72704 1.73096 1.75865 1.76267 1.77035 1.79124 1.80317 1.82567 1.85193 1.86024 1.87954 1.88708 1.89478 1.90713 1.92260 1.92469 1.92871 1.94597 1.96110 1.97643 1.98846 2.00377 2.01719 2.03117 2.03669 2.04932 2.05966 2.07118 2.07825 2.07924 2.09019 2.11182 2.11906 2.14344 2.14784 2.16395 2.16893 2.17228 2.18912 2.19723 2.21566 2.21782 2.23969 2.24926 2.27762 2.28106 2.29404 2.31654 2.32990 2.35764 2.37281 2.40134 2.42507 2.44670 2.45172 2.47025 2.48564 2.50650 2.51577 2.52412 2.53944 2.54479 2.56193 2.56745 2.58485 2.60373 2.63087 2.64724 2.68297 2.70061 2.71029 2.72538 2.74030 2.74502 2.75344 2.77123 2.79019 2.80708 2.81072 2.81508 2.82429 2.84619 2.84939 2.86202 2.87372 2.88504 2.89187 2.90860 2.90973 2.91914 2.93038 2.93606 2.94040 2.95248 2.95299 2.97055 2.97382 2.99612 3.00187 3.00764 3.01243 3.02415 3.03338 3.04009 3.05756 3.06563 3.07907 3.09191 3.10456 3.13153 3.14685 3.15197 3.18788 3.18983 3.19449 3.20583 3.21737 3.22705 3.23337 3.24673 3.26187 3.26297 3.27629 3.30390 3.31148 3.33535 3.34267 3.34629 3.36395 3.37240 3.38416 3.39968 3.40149 3.41141 3.42053 3.42559 3.46831 3.47736 3.49399 3.50232 3.51909 3.52543 3.54309 3.55525 3.56887 3.59199 3.62302 3.63065 3.63800 3.65864 3.67680 3.68438 3.69156 3.70604 3.73048 3.74897 3.76088 3.76694 3.78984 3.79673 3.80359 3.80749 3.83684 3.84899 3.87935 3.91888 3.93448 3.94811 3.96752 3.99263 4.00776 4.03306 4.04746 4.05989 4.06916 4.08249 4.11042 4.12326 4.14685 4.15820 4.18327 4.19296 4.20446 4.21094 4.22747 4.23437 4.24036 4.25377 4.28075 4.29665 4.30365 4.32114 4.32958 4.33113 4.35530 4.35862 4.36597 4.38051 4.38524 4.39410 4.40053 4.42167 4.43144 4.44169 4.44778 4.46919 4.48492 4.49612 4.50362 4.51844 4.52563 4.53204 4.54715 4.56198 4.57279 4.58281 4.60440 4.62379 4.65604 4.67351 4.69786 4.70838 4.73782 4.76758 4.78366 4.79828 4.82128 4.83745 4.84627 4.88035 4.92278 4.92989 4.98501 5.00167 5.05833 5.08421 5.12097 5.15033 5.15306 5.18159 5.19619 5.21517 5.22558 5.27654 5.28509 5.32175 5.33728 5.36541 5.42795 5.62235 5.63467 5.67828 5.74462 5.75042 5.78241 5.80369 5.83387 5.83705 5.85552 5.86749 5.93968 5.94495 6.04235 6.13163 6.15578 6.16939 6.24750 6.38998 6.85052 7.01391 7.05891 7.08569 7.13468 7.15591 7.16753 7.17554 7.20088 7.23674 7.27943 7.30096 7.30550 7.32712 7.33135 7.36851 7.38574 7.39901 7.42378 7.43392 7.45994 7.46480 7.47371 7.49341 7.53395 7.54739 7.57175 7.61638 7.69225 7.75756 7.79709 7.81266 7.82644 7.89856 7.91218 7.96182 8.00230 8.01909 8.05584 8.06448 8.10955 8.14628 8.16467 8.19277 8.21209 8.31624 8.32528 8.39403 8.40601 8.44712 8.64008 8.78617 10.01870 10.21615 10.22495 10.38624 10.40319 10.49600 10.50690 10.55317 10.62690 10.69312 10.71024 10.83432 10.88685 11.11976 11.12311 11.17129 11.18420 11.30396 11.43126 11.47487 11.56274 24.20860 24.39211 24.42566 24.48554 24.88725 25.12258 25.19834 25.40523 25.41286 25.66989 25.95428 26.83640 28.18335 36.17689 36.29383 36.32329 37.42580 216.03971 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 Cl N N N N C C C C C C C C C C H H H H H H H H H H H -0.463147 -0.462045 -0.981170 -0.920944 -1.222316 -0.480025 1.288619 0.848872 -0.222197 0.380989 -0.031997 -0.445141 -0.681580 0.293089 1.068276 0.214239 0.169299 0.172922 0.174788 0.170722 0.200158 0.173746 0.205849 0.178905 0.198075 0.172013 -0.00000 -0.7673 9.4867 4.2138 10.4088 -152.6060 -103.0754 -89.8093 36.4816 9.5227 -4.7316 -37.4425 12.0882 25.3543 36.4816 9.5227 -4.7316 -102.1689 78.4768 8.6340 -73.0824 150.3631 63.8002 2.9051 12.1269 12.3421 -6.3099 -6584.1875 -1049.5841 -485.9521 789.1874 140.2381 306.9495 -28.4363 16.2519 -17.0551 -1402.5117 -969.0681 -227.9416 -44.0261 46.8936 37.3473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-14T00:00:00.000 0 Single Point Acetamiprid/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.1552451 RMSD=8.021e-09 Dipole=-0.2449895,-3.8004112,-1.5056345 Quadrupole=-27.4430937,9.2037665,18.2393272,-26.8280869,-8.7662879,-4.6731257 PG=C01 [X(C10H11Cl1N4)] 0 -4.5691200752 0.8177890255 -0.7214240663 0 1.7804580682 -1.2436153728 0.3133264498 0 -2.965168553 -0.5708188561 0.8447762495 0 2.8703370547 0.6825150157 0.9123661311 0 4.6182635972 2.4231302648 0.7269006555 0 0.7537353435 -1.0191093859 1.3383448324 0 -0.5548821153 -0.5339467798 0.7535874463 0 2.7602210705 -0.3578563093 0.0948464569 0 1.5184539382 -2.3450444416 -0.6238063755 0 -0.6115863098 0.3774630299 -0.3043677436 0 -1.7624776073 -0.9793366287 1.2831739691 0 3.6878770425 -0.6005301459 -1.0585673968 0 -1.8446136365 0.8078868996 -0.7755730122 0 -2.9759988477 0.2935574552 -0.1494703242 0 3.8187274886 1.5667963783 0.7616795149 0 1.1341916211 -0.2917100947 2.0526389991 0 0.5952487554 -1.9581523289 1.8710988421 0 2.4320782916 -2.8932225607 -0.8476949739 0 1.0803443691 -1.9745621088 -1.5536311217 0 0.8147438266 -3.029301911 -0.1540588552 0 0.29622952 0.7477458963 -0.7662373858 0 -1.7716166359 -1.6985084506 2.0953126716 0 4.2333823464 -1.5364424005 -0.9139988518 0 4.4062598482 0.211447559 -1.154066536 0 3.1229981399 -0.6844144335 -1.9897427087 0 -1.9261953199 1.5107807269 -1.5932407634