Gaussian 16 GINC-DEPAZ04 VALENTIN Optimization Dinotefuran_R/ CONF7 octanol EM64L-G16RevC.01 15-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 54 54 392 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14N4O3)] C1[X(C7H14N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 188.09989999999993 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8051,-.1432,.0364;3.1543,-1.7839,.3702;3.5791,-.0498,-.7986;-.1226,1.1336,.2424;1.7216,1.7667,-.9568;1.6032,-.3062,.243;2.8172,-.7041,-.0828;-1.6025,-.8754,.23;-2.4668,-1.7685,1.1343;-2.6445,-.3369,-.7447;-.9327,.2336,1.0401;-3.8997,-1.2502,.9177;1.1152,.8714,-.1857;1.1329,3.0164,-1.3765;-.8349,-1.4525,-.2877;-2.1608,-1.7047,2.1801;-2.3818,-2.8145,.8406;-2.3758,.6144,-1.2105;-2.8227,-1.0615,-1.5518;-.3196,-.2014,1.8278;-1.6884,.8503,1.5289;-4.5326,-2.0332,.4834;-4.3772,-.9132,1.8395;-.5712,1.9767,-.0777;2.6555,1.535,-1.2579;.8758,3.6535,-.5281;.2405,2.8647,-1.9873;1.8633,3.5455,-1.9808; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5089149/Gau-30706.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5089149/" chk=/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/octanol/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dinotefuran_R/ CONF7 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.4123 1.4181 1.2185 1.2333 1.45 1.3357 1.0072 1.3281 1.4438 1.0082 1.3185 1.3449 1.537 1.5251 1.528 1.0909 1.5391 1.0915 1.0897 1.0927 1.0992 1.0889 1.0911 1.0965 1.0915 1.0918 1.0921 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 106.9423 124.9055 116.4553 118.371 124.4784 116.2017 119.3198 121.3082 120.9972 115.4914 123.5111 101.3599 110.8744 111.5581 112.4583 111.3622 109.0938 104.1833 111.8453 110.8149 112.0933 110.9734 107.0056 104.861 108.5653 111.3 114.3219 110.321 107.5018 113.8153 109.3479 106.4163 109.9003 110.1331 106.9574 106.7567 110.4731 108.2429 110.6492 113.1082 107.5994 118.4838 113.9523 127.563 112.0421 112.0569 108.0216 108.8633 107.8573 107.8242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 12 12 12 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 18 19 9 22 23 2 8 20 21 8 20 21 5 6 5 6 4 6 4 6 26 27 28 26 27 28 2 3 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 23 -40.6012 -163.1915 78.68 26.8186 -93.5478 148.8787 179.7864 -79.457 43.863 159.0585 94.4748 -142.2052 -27.0097 177.2467 -3.0678 3.4215 -176.893 -0.2469 -179.8843 179.8264 0.1889 60.3643 -62.3466 179.0248 -119.7111 117.578 -1.0506 179.5555 -0.6474 -179.3467 0.3046 -19.9897 -141.273 99.4196 99.5899 -21.6934 -141.0008 -138.6009 100.1158 -19.1915 36.8478 155.6259 -83.0882 -81.5972 37.1809 158.4668 155.5997 -85.6222 35.6637 -178.7387 58.2426 -59.3434 -66.0487 170.9326 53.3466 58.0204 -64.9983 177.4157 -2.6681 117.5853 -121.6101 118.45 -121.2966 -0.4921 -121.9699 -1.7164 119.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 406 A 392 A 616 406 958.9832384604 28 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= 392 RedAO= T EigKep= 8.83D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 Berny optimization. local minimum Step number 60 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00149 0.00312 0.00423 0.00529 0.00674 0.00998 0.01865 0.02006 0.02516 0.02599 0.02656 0.03427 0.03572 0.04306 0.04651 0.04818 0.05011 0.05277 0.05426 0.05517 0.05825 0.06785 0.06908 0.07076 0.07447 0.07793 0.08111 0.09835 0.10267 0.10610 0.11370 0.11644 0.13207 0.14089 0.15257 0.15528 0.15907 0.16151 0.16263 0.18869 0.21047 0.21202 0.21962 0.22877 0.24265 0.24714 0.25730 0.28155 0.28882 0.29351 0.32067 0.32884 0.33871 0.34076 0.34387 0.34562 0.34585 0.34627 0.34729 0.34748 0.34804 0.34929 0.35217 0.35536 0.36897 0.37625 0.39527 0.40453 0.41756 0.45931 0.46705 0.49127 0.56658 0.61053 0.71352 0.73206 1.35256 -5.21155617e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.71649 2.73682 2.35037 2.37929 2.76913 2.53956 1.90663 2.52215 2.75236 1.91422 2.51519 2.57720 2.91427 2.88674 2.90283 2.06210 2.91635 2.06398 2.06315 2.06379 2.07575 2.05857 2.06327 2.06912 2.06519 2.06816 2.06824 2.05682 1.88725 2.18619 2.03531 2.05536 2.17402 2.01282 2.09633 2.10889 2.09941 2.02061 2.16316 1.76107 1.93604 1.95162 1.96349 1.94661 1.90275 1.81327 1.96335 1.91709 1.95742 1.93043 1.88238 1.83242 1.88056 1.92512 1.99930 1.93000 1.89481 1.98238 1.90301 1.85320 1.91655 1.92247 1.88289 1.86372 1.90844 1.87289 1.95213 1.96981 1.89441 2.07859 1.98784 2.21674 1.94366 1.94300 1.88265 1.90718 1.89341 1.89246 -0.58678 -2.72486 1.49275 0.23305 -1.88210 2.34956 3.13863 -1.36792 0.77542 2.79994 1.64989 -2.48996 -0.46544 3.07118 -0.07442 0.05466 -3.09094 -0.00912 3.13706 3.12560 -0.01141 1.08510 -1.04807 -3.12231 -2.04931 2.10071 0.02647 3.14018 -0.00425 -3.13157 0.00563 -0.52819 -2.64913 1.53718 1.55571 -0.56523 -2.66210 -2.59934 1.56291 -0.53396 0.68672 2.74597 -1.38954 -1.37732 0.68192 2.82960 2.76149 -1.46244 0.68523 -3.06915 1.07817 -0.99308 -1.11119 3.03612 0.96488 1.05760 -1.07827 3.13367 0.20476 2.29191 -1.84900 2.32965 -1.86639 0.27589 -1.85140 0.23574 2.37802 0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00002 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 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00006 0.00003 0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00005 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00005 -0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00000 -0.00003 0.00004 -0.00004 0.00001 -0.00002 -0.00002 -0.00000 0.00006 -0.00002 0.00008 -0.00010 -0.00005 -0.00002 0.00010 0.00000 -0.00004 0.00008 0.00000 -0.00008 0.00004 0.00003 -0.00001 -0.00006 -0.00001 -0.00002 0.00007 -0.00002 0.00011 -0.00002 -0.00002 -0.00005 0.00001 0.00001 -0.00006 0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00003 0.00002 0.00025 0.00027 0.00021 -0.00040 -0.00043 -0.00048 0.00010 0.00012 0.00013 0.00018 -0.00000 0.00001 0.00005 -0.00004 0.00002 0.00009 0.00014 0.00021 0.00015 -0.00010 -0.00017 -0.00051 -0.00049 -0.00049 -0.00017 -0.00016 -0.00016 -0.00011 -0.00002 0.00020 0.00027 -0.00023 -0.00020 -0.00031 -0.00026 -0.00024 -0.00034 -0.00019 -0.00016 -0.00027 -0.00002 -0.00007 -0.00008 -0.00000 -0.00005 -0.00006 -0.00007 -0.00012 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-0.00004 0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00004 0.00003 0.00031 0.00034 0.00031 -0.00046 -0.00048 -0.00048 -0.00015 0.00024 0.00028 0.00033 0.00044 0.00048 0.00053 0.00006 0.00014 -0.00015 -0.00007 0.00013 0.00004 -0.00012 -0.00022 -0.00054 -0.00052 -0.00052 -0.00027 -0.00025 -0.00025 0.00005 -0.00010 0.00004 0.00013 -0.00025 -0.00019 -0.00026 -0.00027 -0.00021 -0.00028 -0.00015 -0.00009 -0.00016 -0.00003 -0.00009 -0.00005 -0.00006 -0.00012 -0.00007 -0.00019 -0.00025 -0.00021 -0.00029 -0.00027 -0.00038 -0.00033 -0.00032 -0.00042 -0.00028 -0.00026 -0.00037 0.00045 0.00051 0.00046 0.00043 0.00049 0.00044 0.00062 0.00068 0.00064 2.71653 2.73677 2.35037 2.37938 2.76915 2.53954 1.90663 2.52212 2.75239 1.91424 2.51522 2.57728 2.91431 2.88684 2.90273 2.06209 2.91627 2.06397 2.06315 2.06378 2.07572 2.05855 2.06327 2.06913 2.06520 2.06814 2.06822 2.05680 1.88728 2.18619 2.03537 2.05533 2.17402 2.01274 2.09641 2.10888 2.09939 2.02059 2.16320 1.76101 1.93610 1.95152 1.96347 1.94659 1.90287 1.81324 1.96336 1.91692 1.95738 1.93050 1.88252 1.83244 1.88051 1.92513 1.99929 1.92999 1.89486 1.98233 1.90298 1.85317 1.91663 1.92244 1.88295 1.86378 1.90847 1.87286 1.95210 1.96979 1.89441 2.07860 1.98780 2.21677 1.94364 1.94298 1.88263 1.90719 1.89345 1.89249 -0.58647 -2.72453 1.49306 0.23258 -1.88258 2.34909 3.13848 -1.36768 0.77570 2.80026 1.65033 -2.48947 -0.46491 3.07124 -0.07428 0.05451 -3.09101 -0.00898 3.13711 3.12547 -0.01162 1.08456 -1.04859 -3.12283 -2.04958 2.10046 0.02622 3.14023 -0.00435 -3.13153 0.00576 -0.52844 -2.64932 1.53693 1.55544 -0.56544 -2.66238 -2.59948 1.56282 -0.53411 0.68669 2.74588 -1.38958 -1.37738 0.68180 2.82953 2.76130 -1.46270 0.68503 -3.06943 1.07790 -0.99346 -1.11152 3.03581 0.96445 1.05732 -1.07853 3.13330 0.20521 2.29242 -1.84854 2.33008 -1.86590 0.27632 -1.85078 0.23643 2.37865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.001267 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.451959e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.4375 1.4483 1.2438 1.2591 1.4654 1.3439 1.0089 1.3347 1.4565 1.013 1.331 1.3638 1.5422 1.5276 1.5361 1.0912 1.5433 1.0922 1.0918 1.0921 1.0984 1.0893 1.0918 1.0949 1.0929 1.0944 1.0945 1.0884 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 108.1314 125.2594 116.6149 117.7634 124.5619 115.3259 120.111 120.8305 120.2875 115.7726 123.9397 100.9018 110.9272 111.8196 112.4994 111.5326 109.0196 103.8926 112.4915 109.8412 112.1516 110.6055 107.8524 104.9901 107.7484 110.3012 114.5513 110.581 108.5647 113.5817 109.0345 106.1803 109.8104 110.1497 107.8816 106.7834 109.3455 107.3084 111.8487 112.862 108.5419 119.0945 113.895 127.0101 111.3636 111.3258 107.8682 109.2734 108.4844 108.43 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 12 12 12 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 18 19 9 22 23 2 8 20 21 8 20 21 5 6 5 6 4 6 4 6 26 27 28 26 27 28 2 3 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 -33.62 -156.1231 85.5285 13.3527 -107.8364 134.6201 179.8303 -78.376 44.4285 160.4246 94.5316 -142.664 -26.6679 175.9658 -4.2639 3.132 -177.0977 -0.5224 179.7405 179.0834 -0.6537 62.1714 -60.05 -178.895 -117.4167 120.3618 1.5168 179.9192 -0.2436 -179.4259 0.3228 -30.2633 -151.7839 88.0742 89.1353 -32.3853 -152.5272 -148.9311 89.5483 -30.5936 39.3462 157.3325 -79.6146 -78.9149 39.0714 162.1243 158.2218 -83.7919 39.2611 -175.8491 61.7744 -56.8992 -63.6665 173.957 55.2833 60.5962 -61.7803 179.5461 11.7321 131.3167 -105.9401 133.4792 -106.9361 15.807 -106.0775 13.5071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0250057553 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8051,-.1432,.0364;3.1543,-1.7839,.3702;3.5791,-.0498,-.7986;-.1226,1.1336,.2424;1.7216,1.7666,-.9568;1.6032,-.3062,.243;2.8172,-.7041,-.0828;-1.6025,-.8754,.23;-2.4668,-1.7685,1.1343;-2.6445,-.3369,-.7447;-.9327,.2336,1.0401;-3.8997,-1.2501,.9177;1.1152,.8714,-.1857;1.1329,3.0164,-1.3765;-.8349,-1.4525,-.2877;-2.1608,-1.7047,2.1801;-2.3818,-2.8145,.8406;-2.3758,.6144,-1.2105;-2.8227,-1.0615,-1.5518;-.3196,-.2014,1.8278;-1.6884,.8503,1.5289;-4.5326,-2.0332,.4834;-4.3772,-.9132,1.8395;-.5712,1.9767,-.0777;2.6555,1.535,-1.2579;.8758,3.6535,-.528;.2405,2.8647,-1.9873;1.8633,3.5455,-1.9809; 0.000000 7.158032 0.000000 7.431847 2.133945 0.000000 3.903066 4.389339 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0.000000 3.120484 5.615419 6.675170 3.995616 6.079743 4.458212 5.558984 2.191391 1.091479 3.264816 2.562221 2.196307 4.792206 6.766575 2.812699 0.000000 3.131877 5.650901 6.772261 4.588026 6.407490 4.746476 5.686503 2.177231 1.089750 2.953108 3.380965 2.181055 5.183488 7.160216 2.349685 1.753459 0.000000 2.042415 6.231634 6.005991 2.730952 4.263927 4.335042 5.475205 2.211954 3.344338 1.092745 2.700513 3.213672 3.647419 4.255439 2.738290 4.113440 3.995567 0.000000 2.081012 6.319902 6.524888 3.915200 5.385473 4.835305 5.839043 2.167573 2.800263 1.099169 3.459357 2.700653 4.594523 5.683947 2.387957 3.844266 2.998507 1.767681 0.000000 3.919369 4.086240 4.703275 2.081914 3.974109 2.493920 3.707102 2.157114 2.747249 3.470067 1.088883 3.839941 2.695088 4.767732 2.511208 2.402963 3.472166 3.758334 4.292681 0.000000 2.774012 5.633316 5.828739 2.046258 4.318162 3.718288 5.031354 2.161690 2.760445 2.737331 1.091066 3.110507 3.286389 4.592724 3.054774 2.678694 3.792860 2.834219 3.799008 1.751885 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7.370304 4.502851 6.079389 4.673258 4.320219 7.912821 7.352189 2.260202 2.861489 0.000000 5.432246 5.971413 4.588395 2.846099 2.112194 4.109213 4.796161 4.722433 6.208078 4.485230 4.178981 6.520084 2.825630 1.092085 4.762727 6.634197 6.864916 3.537286 4.998778 4.926417 4.488002 7.271564 7.088011 2.257015 2.851730 1.776383 0.000000 7.057350 5.966274 4.155405 3.834540 2.057419 4.455160 4.750969 6.036868 7.529423 6.076279 5.283168 8.038102 3.306497 1.085643 5.926825 7.814796 8.150545 5.211054 6.585380 5.771454 5.674227 8.837499 8.568474 3.465520 2.278602 1.759959 1.759857 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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35.71191 49.90288 49.94246 50.00907 1-A. -4.2616 8.5712 0.9705 9.6213 -105.6042 -85.1417 -81.5280 31.7466 0.4782 0.1112 -14.8462 5.6162 9.2300 31.7466 0.4782 0.1112 -33.1995 74.1976 -0.9027 -6.3339 31.1496 15.8981 -2.9283 -0.0294 1.3263 -7.5748 -3726.4162 -1085.9250 -246.3118 343.1340 0.7076 153.1024 3.3177 -3.1768 2.6050 -813.4448 -589.2978 -216.7646 -14.9128 -0.7362 -3.9968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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3.042037 5.907040 6.964361 4.641093 6.484177 4.906203 5.882295 2.170985 1.091771 2.836970 3.433120 2.181645 5.279903 7.201655 2.380004 1.765222 0.000000 2.053350 6.211007 5.949414 2.715636 4.195557 4.292346 5.421416 2.216449 3.350060 1.092108 2.722630 3.244636 3.590055 4.205342 2.733575 4.190031 3.894373 0.000000 2.090137 6.361934 6.556962 3.943865 5.399954 4.856042 5.860071 2.172520 2.766406 1.098438 3.479548 2.807903 4.610892 5.708215 2.413946 3.828124 2.812966 1.778516 0.000000 3.941764 4.155923 4.769798 2.091689 4.008435 2.519531 3.752130 2.163454 2.785932 3.481156 1.089346 3.751244 2.718840 4.816308 2.495294 2.475695 3.601111 3.772983 4.306415 0.000000 2.759590 5.708994 5.892438 2.056954 4.352291 3.751734 5.078811 2.169613 2.753087 2.762007 1.091835 2.925826 3.309240 4.638693 3.061508 2.781776 3.803395 2.892738 3.819786 1.763287 0.000000 2.084932 7.937516 8.654052 5.436206 7.535837 6.513942 7.680650 3.266520 2.199609 2.982988 4.250393 1.094933 6.460982 7.848886 4.028505 2.870003 2.347260 3.941843 3.094910 4.753063 4.020304 0.000000 2.057561 7.644634 8.258630 4.656283 6.934685 6.016995 7.290117 3.090325 2.210544 3.144675 3.399562 1.092851 5.842258 7.173730 4.099420 2.395820 3.012877 3.875144 3.799232 3.832013 2.809169 1.776017 0.000000 3.809403 5.367429 4.708725 1.008945 2.478610 3.189793 4.345971 3.067047 4.378811 3.173342 2.118944 4.619403 2.021680 2.407854 3.485285 4.690610 5.215763 2.531595 4.095009 2.918236 2.271181 5.626174 4.788636 0.000000 6.755025 3.735535 1.869813 3.198563 1.012961 2.594748 2.516438 5.126021 6.585308 5.605589 4.481882 7.403195 1.990997 2.151224 4.721297 6.801874 7.066731 5.039125 6.078866 4.647567 5.235396 8.318924 7.792291 3.480332 0.000000 6.025671 6.013419 4.597992 2.863155 2.116710 4.133452 4.810881 5.275313 6.644181 5.345789 4.242333 6.915663 2.832871 1.094421 5.460927 6.871543 7.442822 4.512729 6.139597 4.739518 4.394667 7.917617 7.016721 2.306471 2.866103 0.000000 5.316983 6.009513 4.604244 2.842700 2.116282 4.121455 4.808483 4.714140 6.190709 4.424093 4.183177 6.407130 2.819466 1.094465 4.791379 6.684495 6.829319 3.452400 4.996051 4.932400 4.486687 7.279027 6.753060 2.248572 2.879708 1.785033 0.000000 6.979038 6.003652 4.153768 3.867589 2.068533 4.483205 4.764614 6.056140 7.556801 6.033246 5.330096 7.956824 3.323883 1.088420 5.966820 7.909069 8.182313 5.138354 6.586688 5.824660 5.725226 8.877635 8.251657 3.494741 2.304302 1.771367 1.770797 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6306,.8071,-.3697;2.7547,-2.5674,-.0979;3.6751,-.6367,-.4681;.0909,.9092,.6742;2.2047,1.4836,-.0562;1.5115,-.8094,.2512;2.682,-1.3259,-.1158;-1.7185,-.5597,-.2621;-2.9261,-1.4336,.1332;-2.4077,.535,-1.0746;-1.0089,-.0085,.9838;-4.0964,-.4313,.2192;1.3186,.5405,.2708;1.9388,2.9152,-.0206;-.9977,-1.1131,-.8662;-2.7678,-1.9637,1.0749;-3.1143,-2.1784,-.6426;-1.8477,1.4702,-1.1429;-2.6246,.1822,-2.092;-.6258,-.8321,1.5851;-1.7126,.5564,1.5984;-4.9766,-.7847,-.3279;-4.3921,-.2111,1.248;-.13,1.8936,.668;3.116,1.1428,-.3382;1.7051,3.2521,.9941;1.1149,3.1837,-.6891;2.8367,3.4301,-.357; 1.1326142 0.3625870 0.2932422 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 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= 392 RedAO= T EigKep= 1.04D-05 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 -1.67664428e+00 3.37216905e+00 3.81810734e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009800875 0.010728678 -0.001843742 0.011364062 -0.031183420 0.012365259 0.020187579 0.016112729 -0.018335415 -0.005776619 0.005394820 0.000307661 0.005120970 0.002412816 -0.003696505 -0.010555364 -0.005174048 0.007535725 -0.013216332 0.007435544 0.002018574 0.003186768 -0.002541034 -0.001914222 0.001837599 -0.004559369 0.003797605 0.010015808 0.001574945 -0.010344701 -0.002927083 -0.001608227 0.006890037 -0.005029293 -0.009932603 0.009759680 -0.001192234 0.004143923 -0.001815103 -0.001946517 0.006497170 -0.002858774 0.000559218 0.000504457 0.000026839 0.000131645 0.000676105 0.000782213 -0.000244328 -0.000945110 -0.000725743 -0.000362356 0.000575323 0.000721313 -0.001661953 -0.001164106 0.000134731 0.000898256 -0.000574164 -0.000105727 -0.001626074 0.000225483 -0.000037832 -0.000784655 0.000163293 -0.002034999 -0.000270446 0.001515229 0.000092105 0.000083570 0.001155271 -0.000808837 0.002391796 -0.001707142 -0.000067716 -0.000262557 0.000521235 0.002175238 -0.001753448 -0.001167202 -0.000799602 0.001632863 0.000919403 -0.001218061 0.031183420 0.006616394 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -719.998504924587 -719.998718072316 -0.000213147729 -719.998719793342 -0.000001721026 -719.998720146959 -0.000000353617 -719.998720374810 -0.000000227851 -719.998720395513 -0.000000020703 -719.998720395975 -0.000000000463 -719.998720396137 -0.000000000162 -719.998720396165 -0.000000000028 -719.998720396 9 7.171542143339e+02 -3.587385266869e+03 1.197729631874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246388738 LenY= 4246223461 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) PT127374.200S 2023-05-15T18:11:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.232274 -0.180434 -0.156389 -0.288342 -0.424309 0.050092 -0.343620 0.294143 -0.335741 -0.427344 -0.392338 -0.267375 0.226375 -0.332123 0.174432 0.167192 0.172449 0.167894 0.161163 0.194764 0.192313 0.154177 0.165360 0.333841 0.360743 0.189133 0.187319 0.188899 -0.00000 -19.14764 -19.14206 -19.12515 -14.56736 -14.35921 -14.35913 -14.34631 -10.31568 -10.21116 -10.21114 -10.21057 -10.20896 -10.17663 -10.16739 -1.23115 -1.04329 -1.03443 -1.02523 -0.93831 -0.92955 -0.80300 -0.75359 -0.73801 -0.70069 -0.69082 -0.61256 -0.59327 -0.57666 -0.57004 -0.55032 -0.54406 -0.51335 -0.50358 -0.49668 -0.49208 -0.47549 -0.46249 -0.44468 -0.42600 -0.41524 -0.40939 -0.39365 -0.38854 -0.35370 -0.34648 -0.34597 -0.33837 -0.32397 -0.32295 -0.31546 -0.27845 -0.27402 -0.26786 -0.26031 -0.07341 0.00090 0.01370 0.01750 0.02403 0.03177 0.03531 0.03914 0.04545 0.05013 0.05485 0.06016 0.06082 0.07192 0.07547 0.08900 0.09171 0.09407 0.09977 0.10361 0.10958 0.11319 0.11850 0.12433 0.13081 0.13766 0.14016 0.14870 0.15178 0.15355 0.15437 0.15969 0.16461 0.16686 0.17846 0.18002 0.18332 0.18706 0.19012 0.19479 0.19974 0.20584 0.21123 0.22061 0.22503 0.22828 0.23062 0.23487 0.23814 0.24225 0.24873 0.25149 0.25649 0.26048 0.26522 0.26692 0.26845 0.27540 0.28273 0.28974 0.29145 0.29744 0.30047 0.30578 0.31020 0.31123 0.31434 0.31936 0.32005 0.32711 0.33196 0.34064 0.34168 0.34892 0.35651 0.36420 0.37282 0.38283 0.38619 0.39009 0.39542 0.42141 0.42709 0.44408 0.45289 0.46356 0.48618 0.49990 0.50483 0.50952 0.51730 0.53212 0.53777 0.55861 0.56687 0.57424 0.58310 0.60377 0.61163 0.61899 0.63321 0.63986 0.64791 0.65010 0.65892 0.67338 0.68064 0.68564 0.69520 0.70954 0.71622 0.71776 0.72925 0.73087 0.74153 0.75158 0.75583 0.76941 0.77462 0.78584 0.79010 0.81255 0.84182 0.85754 0.88121 0.88810 0.89956 0.91058 0.92228 0.92869 0.94312 0.95983 0.97383 0.98754 1.02132 1.03329 1.04680 1.05800 1.06708 1.07610 1.08261 1.10703 1.12321 1.12591 1.14613 1.15490 1.17107 1.18814 1.19057 1.20385 1.20645 1.22213 1.23537 1.26540 1.26845 1.27811 1.30803 1.32276 1.35746 1.37882 1.38812 1.40579 1.44005 1.44925 1.46999 1.48071 1.49526 1.51343 1.52691 1.54323 1.55753 1.56563 1.57270 1.58460 1.59749 1.60819 1.61924 1.62346 1.63844 1.64073 1.66628 1.66989 1.67612 1.68212 1.69686 1.70955 1.71691 1.73181 1.74961 1.75177 1.75382 1.76488 1.77645 1.78892 1.79206 1.79640 1.81781 1.83420 1.84370 1.86362 1.89834 1.90428 1.93258 1.95049 1.96320 1.98194 2.01575 2.04339 2.05238 2.06700 2.10019 2.11670 2.12974 2.14047 2.14910 2.17266 2.19026 2.21094 2.22644 2.25831 2.27237 2.27465 2.29373 2.30298 2.31494 2.33643 2.35595 2.37683 2.40669 2.41588 2.46059 2.48347 2.48871 2.49586 2.51207 2.51980 2.52821 2.54799 2.55788 2.57346 2.58624 2.61555 2.63263 2.65377 2.66001 2.67446 2.67688 2.69506 2.71113 2.71495 2.73870 2.74114 2.76342 2.77981 2.80007 2.80764 2.82019 2.82080 2.84945 2.86028 2.87914 2.88573 2.90392 2.91505 2.92219 2.93796 2.95542 2.98110 3.00834 3.02479 3.03940 3.07069 3.12439 3.13106 3.15648 3.17375 3.19280 3.21604 3.26791 3.31952 3.32220 3.33599 3.37682 3.42217 3.45786 3.52711 3.57776 3.60050 3.67145 3.70308 3.74144 3.75200 3.76959 3.78554 3.79937 3.84162 3.86120 3.90707 3.92887 3.95124 3.96929 4.00907 4.04874 4.12517 4.13689 4.19198 4.24660 4.40320 4.43434 4.48823 4.75885 4.84187 4.85361 4.98309 5.03214 5.05108 5.10606 5.17977 5.18528 5.24571 5.38864 5.61804 5.87621 6.19032 23.81469 23.83338 23.85038 23.89988 23.91594 23.92743 23.93994 35.32669 35.50633 35.65253 35.69254 49.88917 49.94668 49.97871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.272592 -0.187581 -0.164641 -0.280727 -0.413574 0.050941 -0.335892 0.249750 -0.298924 -0.406460 -0.390750 -0.263976 0.200381 -0.329000 0.178309 0.170149 0.173699 0.171186 0.164080 0.198247 0.193367 0.160965 0.167678 0.332551 0.362076 0.192184 0.188063 0.190489 -0.00000 -1.90329906e+00 3.34762893e+00 5.00189461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8377 8.5088 1.2714 9.8701 -108.1668 -85.0090 -81.5544 32.8499 -0.2644 0.3684 -16.5901 6.5677 10.0224 32.8499 -0.2644 0.3684 -44.2292 75.6154 -1.0248 -6.9372 31.7315 19.6877 -3.6744 0.0912 1.8017 -8.6381 -3791.0092 -1086.5945 -255.3470 357.4700 -3.2049 161.0868 1.8734 -2.2995 3.0725 -825.1002 -596.8186 -218.4779 -9.2318 -2.2500 -2.6056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -719.9987204 5.67E-9 1.705E-5 -23.0170595,13.7652325,9.2518271,16.5041992,-4.9422707,-3.6203421 C01 [X(C7H14N4O3)] -2.6431102 2.8111056 -0.4370468 -0.000017313 0.000000404 0.000022839 -0.000010850 0.000011925 0.000004131 0.000042088 0.000014702 -0.000032414 0.000010190 -0.000006034 -0.000007706 -0.000021221 -0.000005637 -0.000012599 -0.000022728 -0.000038088 0.000030371 -0.000002424 -0.000026372 0.000034579 0.000049202 0.000024821 0.000026577 -0.000031757 -0.000019793 0.000025396 -0.000006991 -0.000006818 -0.000030516 -0.000010373 -0.000024903 0.000004771 0.000022765 0.000014659 -0.000010469 -0.000002541 0.000044258 -0.000020355 -0.000008704 0.000014493 -0.000014873 -0.000008485 -0.000011303 0.000004707 -0.000003943 0.000020819 0.000008768 0.000009058 0.000008908 -0.000001434 -0.000005190 -0.000004352 0.000002266 0.000002843 -0.000004223 0.000012336 0.000002052 0.000015538 -0.000001899 -0.000006887 0.000009589 -0.000010987 0.000001166 -0.000001868 0.000010033 -0.000000240 0.000014989 0.000000659 0.000009086 0.000003933 -0.000006143 0.000005410 -0.000015976 0.000001040 -0.000001445 -0.000009010 -0.000016469 0.000006004 -0.000010393 -0.000010108 0.000001229 -0.000014268 -0.000012502 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7841,-.146,-.0723;3.2463,-1.7585,.3818;3.6265,.0265,-.7934;-.1453,1.116,.2684;1.703,1.7887,-.9411;1.6288,-.2994,.27;2.8639,-.6634,-.0669;-1.5878,-.9393,.2151;-2.5085,-1.8231,1.0808;-2.5824,-.4091,-.816;-.9566,.1822,1.0538;-3.8841,-1.13,.9855;1.1056,.8829,-.164;1.09,3.0355,-1.3782;-.7938,-1.5206,-.2565;-2.1593,-1.9054,2.1124;-2.5559,-2.8303,.6622;-2.2805,.5218,-1.3009;-2.772,-1.1624,-1.5926;-.3398,-.2485,1.8417;-1.7364,.7813,1.5283;-4.6824,-1.8401,.7461;-4.1554,-.5975,1.9004;-.6057,1.9537,-.0545;2.6495,1.562,-1.222;.8483,3.6805,-.5277;.182,2.85,-1.9604;1.8055,3.555,-2.0129; Gaussian 16 GINC-DEPAZ04 VALENTIN Optimization Dinotefuran_R/ CONF7 octanol EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7841,-.146,-.0723;3.2463,-1.7585,.3818;3.6265,.0265,-.7934;-.1453,1.116,.2684;1.703,1.7887,-.9411;1.6288,-.2994,.27;2.8639,-.6634,-.0669;-1.5878,-.9393,.2151;-2.5085,-1.8231,1.0808;-2.5824,-.4091,-.816;-.9566,.1822,1.0538;-3.8841,-1.13,.9855;1.1056,.8829,-.164;1.09,3.0355,-1.3782;-.7938,-1.5206,-.2565;-2.1593,-1.9054,2.1124;-2.5559,-2.8303,.6622;-2.2805,.5218,-1.3009;-2.772,-1.1624,-1.5926;-.3398,-.2485,1.8417;-1.7364,.7813,1.5283;-4.6824,-1.8401,.7461;-4.1554,-.5975,1.9004;-.6057,1.9537,-.0545;2.6495,1.562,-1.222;.8483,3.6805,-.5277;.182,2.85,-1.9604;1.8055,3.555,-2.0129; Optimization Dinotefuran_R/ CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/octanol/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.4375 1.4483 1.2438 1.2591 1.4654 1.3439 1.0089 1.3347 1.4565 1.013 1.331 1.3638 1.5422 1.5276 1.5361 1.0912 1.5433 1.0922 1.0918 1.0921 1.0984 1.0893 1.0918 1.0949 1.0929 1.0944 1.0945 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 108.1314 125.2594 116.6149 117.7634 124.5619 115.3259 120.111 120.8305 120.2875 115.7726 123.9397 100.9018 110.9272 111.8196 112.4994 111.5326 109.0196 103.8926 112.4915 109.8412 112.1516 110.6055 107.8524 104.9901 107.7484 110.3012 114.5513 110.581 108.5647 113.5817 109.0345 106.1803 109.8104 110.1497 107.8816 106.7834 109.3455 107.3084 111.8487 112.862 108.5419 119.0945 113.895 127.0101 111.3636 111.3258 107.8682 109.2734 108.4844 108.43 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 12 12 12 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 18 19 9 22 23 2 8 20 21 8 20 21 5 6 5 6 4 6 4 6 26 27 28 26 27 28 2 3 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 23 -33.62 -156.1231 85.5285 13.3527 -107.8364 134.6201 179.8303 -78.376 44.4285 160.4246 94.5316 -142.664 -26.6679 175.9658 -4.2639 3.132 -177.0977 -0.5224 179.7405 179.0834 -0.6537 62.1714 -60.05 -178.895 -117.4167 120.3618 1.5168 179.9192 -0.2436 -179.4259 0.3228 -30.2633 -151.7839 88.0742 89.1353 -32.3853 -152.5272 -148.9311 89.5483 -30.5936 39.3462 157.3325 -79.6146 -78.9149 39.0714 162.1243 158.2218 -83.7919 39.2611 -175.8491 61.7744 -56.8992 -63.6665 173.957 55.2833 60.5962 -61.7803 179.5461 11.7321 131.3167 -105.9401 133.4792 -106.9361 15.807 -106.0775 13.5071 136.2503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00157 0.00284 0.00367 0.00474 0.00554 0.00572 0.00767 0.01067 0.01740 0.02342 0.02890 0.03542 0.03691 0.04007 0.04284 0.04511 0.04677 0.04755 0.04914 0.05140 0.05785 0.05944 0.06126 0.06154 0.06520 0.07899 0.08046 0.08515 0.09222 0.09752 0.09849 0.10566 0.11561 0.11664 0.12541 0.12974 0.14025 0.17505 0.18089 0.19271 0.19572 0.20407 0.21886 0.22057 0.23276 0.24036 0.24811 0.26094 0.27400 0.28470 0.28536 0.29587 0.30796 0.32112 0.32368 0.32574 0.32819 0.32950 0.33189 0.33605 0.33765 0.33891 0.34051 0.34223 0.34453 0.34829 0.35505 0.36459 0.38250 0.42035 0.45058 0.46771 0.49936 0.53125 0.62807 0.68078 1.11449 Angle between quadratic step and forces= 82.80 degrees. 1 2 0.00053464 0.00000023 0.00000019 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.71649 2.73682 2.35037 2.37929 2.76913 2.53956 1.90663 2.52215 2.75236 1.91422 2.51519 2.57720 2.91427 2.88674 2.90283 2.06210 2.91635 2.06398 2.06315 2.06379 2.07575 2.05857 2.06327 2.06912 2.06519 2.06816 2.06824 2.05682 1.88725 2.18619 2.03531 2.05536 2.17402 2.01282 2.09633 2.10889 2.09941 2.02061 2.16316 1.76107 1.93604 1.95162 1.96349 1.94661 1.90275 1.81327 1.96335 1.91709 1.95742 1.93043 1.88238 1.83242 1.88056 1.92512 1.99930 1.93000 1.89481 1.98238 1.90301 1.85320 1.91655 1.92247 1.88289 1.86372 1.90844 1.87289 1.95213 1.96981 1.89441 2.07859 1.98784 2.21674 1.94366 1.94300 1.88265 1.90718 1.89341 1.89246 -0.58678 -2.72486 1.49275 0.23305 -1.88210 2.34956 3.13863 -1.36792 0.77542 2.79994 1.64989 -2.48996 -0.46544 3.07118 -0.07442 0.05466 -3.09094 -0.00912 3.13706 3.12560 -0.01141 1.08510 -1.04807 -3.12231 -2.04931 2.10071 0.02647 3.14018 -0.00425 -3.13157 0.00563 -0.52819 -2.64913 1.53718 1.55571 -0.56523 -2.66210 -2.59934 1.56291 -0.53396 0.68672 2.74597 -1.38954 -1.37732 0.68192 2.82960 2.76149 -1.46244 0.68523 -3.06915 1.07817 -0.99308 -1.11119 3.03612 0.96488 1.05760 -1.07827 3.13367 0.20476 2.29191 -1.84900 2.32965 -1.86639 0.27589 -1.85140 0.23574 2.37802 0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00002 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 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00004 -0.00004 0.00012 0.00005 -0.00004 -0.00000 -0.00004 0.00003 0.00003 0.00005 0.00011 0.00005 0.00011 -0.00012 -0.00001 -0.00015 -0.00001 0.00000 -0.00000 -0.00004 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00012 -0.00001 0.00007 -0.00004 -0.00001 -0.00009 0.00010 -0.00005 -0.00002 -0.00003 0.00004 -0.00012 0.00010 -0.00013 -0.00001 -0.00003 0.00016 -0.00005 0.00004 -0.00023 -0.00003 0.00008 0.00017 0.00004 -0.00007 -0.00001 -0.00001 -0.00002 0.00006 -0.00006 -0.00003 -0.00006 0.00012 -0.00004 0.00006 0.00004 0.00004 -0.00001 0.00002 -0.00008 -0.00001 0.00003 -0.00006 0.00004 -0.00002 -0.00005 -0.00002 0.00002 0.00005 0.00004 0.00079 0.00081 0.00078 -0.00124 -0.00132 -0.00132 -0.00006 0.00036 0.00046 0.00048 0.00057 0.00066 0.00068 -0.00016 -0.00010 -0.00038 -0.00032 0.00029 0.00023 -0.00019 -0.00025 -0.00058 -0.00055 -0.00055 -0.00008 -0.00005 -0.00005 0.00001 -0.00004 -0.00003 0.00004 -0.00072 -0.00068 -0.00076 -0.00075 -0.00071 -0.00079 -0.00056 -0.00051 -0.00060 -0.00003 -0.00009 -0.00003 -0.00008 -0.00014 -0.00008 -0.00026 -0.00032 -0.00026 -0.00032 -0.00033 -0.00045 -0.00041 -0.00042 -0.00054 -0.00034 -0.00035 -0.00047 0.00121 0.00130 0.00124 0.00122 0.00131 0.00125 0.00147 0.00157 0.00150 0.00010 -0.00004 -0.00004 0.00012 0.00005 -0.00004 -0.00000 -0.00004 0.00003 0.00003 0.00005 0.00011 0.00005 0.00011 -0.00012 -0.00001 -0.00015 -0.00001 0.00000 -0.00000 -0.00004 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00012 -0.00001 0.00007 -0.00004 -0.00001 -0.00009 0.00010 -0.00005 -0.00002 -0.00003 0.00004 -0.00012 0.00010 -0.00013 -0.00001 -0.00003 0.00016 -0.00005 0.00004 -0.00023 -0.00003 0.00008 0.00017 0.00004 -0.00007 -0.00001 -0.00001 -0.00002 0.00006 -0.00006 -0.00003 -0.00006 0.00012 -0.00004 0.00006 0.00004 0.00004 -0.00001 0.00002 -0.00008 -0.00001 0.00003 -0.00006 0.00004 -0.00002 -0.00005 -0.00002 0.00002 0.00005 0.00004 0.00079 0.00081 0.00078 -0.00124 -0.00132 -0.00132 -0.00006 0.00036 0.00046 0.00048 0.00057 0.00066 0.00068 -0.00016 -0.00010 -0.00038 -0.00032 0.00029 0.00023 -0.00019 -0.00025 -0.00058 -0.00055 -0.00055 -0.00008 -0.00005 -0.00005 0.00001 -0.00004 -0.00003 0.00004 -0.00072 -0.00068 -0.00076 -0.00075 -0.00071 -0.00079 -0.00056 -0.00051 -0.00060 -0.00003 -0.00009 -0.00003 -0.00008 -0.00014 -0.00008 -0.00026 -0.00032 -0.00026 -0.00032 -0.00033 -0.00045 -0.00041 -0.00042 -0.00054 -0.00034 -0.00035 -0.00047 0.00121 0.00130 0.00124 0.00122 0.00131 0.00125 0.00147 0.00157 0.00150 2.71659 2.73678 2.35033 2.37941 2.76917 2.53952 1.90663 2.52211 2.75240 1.91424 2.51524 2.57732 2.91432 2.88686 2.90270 2.06209 2.91621 2.06397 2.06315 2.06378 2.07571 2.05856 2.06327 2.06912 2.06521 2.06814 2.06822 2.05680 1.88737 2.18618 2.03538 2.05532 2.17401 2.01272 2.09643 2.10884 2.09940 2.02059 2.16320 1.76095 1.93614 1.95149 1.96348 1.94658 1.90291 1.81321 1.96339 1.91686 1.95739 1.93051 1.88255 1.83246 1.88050 1.92511 1.99929 1.92998 1.89487 1.98232 1.90298 1.85314 1.91668 1.92244 1.88294 1.86377 1.90848 1.87287 1.95215 1.96973 1.89440 2.07862 1.98778 2.21678 1.94364 1.94295 1.88263 1.90720 1.89346 1.89250 -0.58599 -2.72405 1.49354 0.23181 -1.88342 2.34825 3.13857 -1.36756 0.77588 2.80041 1.65045 -2.48929 -0.46476 3.07102 -0.07452 0.05429 -3.09126 -0.00882 3.13729 3.12541 -0.01166 1.08452 -1.04862 -3.12286 -2.04939 2.10066 0.02642 3.14020 -0.00430 -3.13160 0.00567 -0.52891 -2.64980 1.53642 1.55496 -0.56594 -2.66290 -2.59990 1.56240 -0.53456 0.68669 2.74588 -1.38957 -1.37740 0.68179 2.82953 2.76123 -1.46276 0.68498 -3.06946 1.07784 -0.99353 -1.11160 3.03571 0.96434 1.05727 -1.07862 3.13320 0.20598 2.29321 -1.84776 2.33087 -1.86508 0.27714 -1.84993 0.23731 2.37952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.002901 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.979335e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 406 A 392 A 392 616 406 54 54 952.5255130078 28 28 28 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 -0.0252497908 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.227313 0.000000 7.447662 2.170662 0.000000 3.866505 4.447353 4.067073 0.000000 5.882738 4.088390 2.612914 2.309035 0.000000 5.425899 2.181287 2.286487 2.269522 2.415087 0.000000 6.668142 1.243764 1.259068 3.511957 2.850384 1.330981 0.000000 2.352857 4.905875 5.398036 2.511558 4.428117 3.280054 4.469131 0.000000 2.402062 5.797451 6.676203 3.857865 5.905091 4.482838 5.614669 1.542165 0.000000 1.437503 6.101639 6.224239 3.072659 4.817748 4.350350 5.503463 1.527598 2.367048 0.000000 3.061183 4.677902 4.943860 1.465359 3.692498 2.744190 4.070304 1.536109 2.535780 2.547376 0.000000 1.448260 7.183442 7.804543 4.420113 6.591392 5.620782 6.845452 2.429572 1.543268 2.336583 3.208811 0.000000 4.997660 3.443515 2.735821 1.343878 1.334665 1.363798 2.343506 3.273915 4.683335 3.961792 2.495379 5.501825 0.000000 5.965242 5.543497 3.978770 2.814520 1.456488 3.758806 4.306753 5.050554 6.527005 5.066322 4.271403 6.905072 2.471487 0.000000 3.296352 4.097102 4.713880 2.765450 4.201699 2.763542 3.761543 1.091215 2.195447 2.178976 2.154742 3.353357 3.064812 5.056196 0.000000 3.241710 5.677827 6.756609 4.072540 6.155329 4.508134 5.614691 2.204516 1.092210 3.315670 2.631523 2.201300 4.859661 6.866924 2.761234 0.000000 3.042037 5.907040 6.964361 4.641093 6.484177 4.906203 5.882295 2.170985 1.091771 2.836970 3.433120 2.181645 5.279903 7.201655 2.380004 1.765222 0.000000 2.053350 6.211007 5.949414 2.715636 4.195557 4.292346 5.421416 2.216449 3.350060 1.092108 2.722630 3.244636 3.590055 4.205342 2.733575 4.190031 3.894373 0.000000 2.090137 6.361934 6.556962 3.943865 5.399954 4.856042 5.860071 2.172520 2.766406 1.098438 3.479548 2.807903 4.610892 5.708215 2.413946 3.828124 2.812966 1.778516 0.000000 3.941764 4.155923 4.769798 2.091689 4.008435 2.519531 3.752130 2.163454 2.785932 3.481156 1.089346 3.751244 2.718840 4.816308 2.495294 2.475695 3.601111 3.772983 4.306415 0.000000 2.759590 5.708994 5.892438 2.056954 4.352291 3.751734 5.078811 2.169613 2.753087 2.762007 1.091835 2.925826 3.309240 4.638693 3.061508 2.781776 3.803395 2.892738 3.819786 1.763287 0.000000 2.084932 7.937516 8.654052 5.436206 7.535837 6.513942 7.680650 3.266520 2.199609 2.982988 4.250393 1.094933 6.460982 7.848886 4.028505 2.870003 2.347260 3.941843 3.094910 4.753063 4.020304 0.000000 2.057561 7.644634 8.258630 4.656283 6.934685 6.016995 7.290117 3.090325 2.210544 3.144675 3.399562 1.092851 5.842258 7.173730 4.099420 2.395820 3.012877 3.875144 3.799232 3.832013 2.809169 1.776017 0.000000 3.809403 5.367429 4.708725 1.008945 2.478610 3.189793 4.345971 3.067047 4.378811 3.173342 2.118944 4.619403 2.021680 2.407854 3.485285 4.690610 5.215763 2.531595 4.095009 2.918236 2.271181 5.626174 4.788636 0.000000 6.755025 3.735535 1.869813 3.198563 1.012961 2.594748 2.516438 5.126021 6.585308 5.605589 4.481882 7.403195 1.990997 2.151224 4.721297 6.801874 7.066731 5.039125 6.078866 4.647567 5.235396 8.318924 7.792291 3.480332 0.000000 6.025671 6.013419 4.597992 2.863155 2.116710 4.133452 4.810881 5.275313 6.644181 5.345789 4.242333 6.915663 2.832871 1.094421 5.460927 6.871543 7.442822 4.512729 6.139597 4.739518 4.394667 7.917617 7.016721 2.306471 2.866103 0.000000 5.316983 6.009513 4.604244 2.842700 2.116282 4.121455 4.808483 4.714140 6.190709 4.424093 4.183177 6.407130 2.819466 1.094465 4.791379 6.684495 6.829319 3.452400 4.996051 4.932400 4.486687 7.279027 6.753060 2.248572 2.879708 1.785033 0.000000 6.979038 6.003652 4.153768 3.867589 2.068533 4.483205 4.764614 6.056140 7.556801 6.033246 5.330096 7.956824 3.323883 1.088420 5.966820 7.909069 8.182313 5.138354 6.586688 5.824660 5.725226 8.877635 8.251657 3.494741 2.304302 1.771367 1.770797 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6306,.8071,-.3697;2.7547,-2.5674,-.0979;3.6751,-.6367,-.4681;.0909,.9092,.6742;2.2047,1.4836,-.0562;1.5115,-.8094,.2512;2.682,-1.3259,-.1158;-1.7185,-.5597,-.2621;-2.9261,-1.4336,.1332;-2.4077,.535,-1.0746;-1.0089,-.0085,.9838;-4.0964,-.4313,.2192;1.3186,.5405,.2708;1.9388,2.9152,-.0206;-.9977,-1.1131,-.8662;-2.7678,-1.9637,1.0749;-3.1143,-2.1784,-.6426;-1.8477,1.4702,-1.1429;-2.6246,.1822,-2.092;-.6258,-.8321,1.5851;-1.7126,.5564,1.5984;-4.9766,-.7847,-.3279;-4.3921,-.2111,1.248;-.13,1.8936,.668;3.116,1.1428,-.3382;1.7051,3.2521,.9941;1.1149,3.1837,-.6891;2.8367,3.4301,-.357; 1.1326142 0.3625870 0.2932422 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= 392 RedAO= T EigKep= 1.04D-05 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.998720396164 -719.998720396 1 7.171542150861e+02 -3.587385271688e+03 1.197729635942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246388738 LenY= 4246223461 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8674 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3000419604. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 77028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 1.40D+02 6.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 4.36D+01 2.28D+00. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 4.51D-01 6.44D-02. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.67D-03 6.43D-03. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 3.80D-06 1.81D-04. 73 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 7.17D-09 7.49D-06. 20 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 8.35D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 8.72D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 516 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.157 -6.917 197.932 -18.176 -1.044 130.169 205.869 -6.521 218.134 -23.127 -1.354 142.474 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18961.100S 2023-05-15T18:25:01.000 -19.14764 -19.14206 -19.12515 -14.56737 -14.35921 -14.35913 -14.34631 -10.31568 -10.21116 -10.21114 -10.21057 -10.20896 -10.17663 -10.16739 -1.23115 -1.04329 -1.03443 -1.02523 -0.93832 -0.92955 -0.80300 -0.75359 -0.73801 -0.70069 -0.69082 -0.61256 -0.59327 -0.57666 -0.57004 -0.55032 -0.54407 -0.51335 -0.50358 -0.49668 -0.49208 -0.47549 -0.46249 -0.44468 -0.42600 -0.41524 -0.40939 -0.39365 -0.38854 -0.35370 -0.34648 -0.34597 -0.33837 -0.32397 -0.32295 -0.31546 -0.27845 -0.27402 -0.26786 -0.26031 -0.07341 0.00090 0.01370 0.01750 0.02403 0.03177 0.03531 0.03914 0.04545 0.05013 0.05485 0.06016 0.06082 0.07192 0.07547 0.08900 0.09171 0.09407 0.09977 0.10361 0.10958 0.11319 0.11850 0.12433 0.13081 0.13766 0.14016 0.14870 0.15178 0.15355 0.15437 0.15969 0.16461 0.16686 0.17846 0.18002 0.18332 0.18706 0.19012 0.19479 0.19974 0.20584 0.21123 0.22061 0.22503 0.22828 0.23062 0.23487 0.23814 0.24225 0.24873 0.25149 0.25649 0.26048 0.26522 0.26692 0.26845 0.27540 0.28273 0.28974 0.29145 0.29744 0.30047 0.30578 0.31020 0.31123 0.31434 0.31936 0.32005 0.32711 0.33196 0.34064 0.34168 0.34892 0.35651 0.36420 0.37282 0.38283 0.38619 0.39009 0.39542 0.42141 0.42709 0.44408 0.45289 0.46356 0.48618 0.49990 0.50483 0.50952 0.51730 0.53212 0.53777 0.55861 0.56687 0.57424 0.58310 0.60377 0.61163 0.61899 0.63321 0.63986 0.64791 0.65010 0.65892 0.67338 0.68064 0.68564 0.69520 0.70954 0.71622 0.71776 0.72925 0.73087 0.74153 0.75158 0.75583 0.76941 0.77462 0.78584 0.79010 0.81255 0.84182 0.85754 0.88121 0.88810 0.89956 0.91058 0.92228 0.92869 0.94312 0.95983 0.97383 0.98754 1.02132 1.03329 1.04680 1.05800 1.06708 1.07610 1.08261 1.10703 1.12321 1.12591 1.14613 1.15490 1.17107 1.18814 1.19057 1.20385 1.20645 1.22213 1.23537 1.26540 1.26845 1.27811 1.30803 1.32276 1.35746 1.37882 1.38812 1.40579 1.44005 1.44925 1.46999 1.48071 1.49526 1.51343 1.52691 1.54323 1.55753 1.56563 1.57270 1.58460 1.59749 1.60819 1.61924 1.62346 1.63844 1.64073 1.66628 1.66989 1.67612 1.68212 1.69686 1.70955 1.71691 1.73181 1.74961 1.75177 1.75382 1.76488 1.77645 1.78892 1.79206 1.79640 1.81781 1.83420 1.84370 1.86362 1.89834 1.90428 1.93258 1.95049 1.96320 1.98194 2.01575 2.04339 2.05238 2.06700 2.10018 2.11670 2.12974 2.14047 2.14910 2.17266 2.19026 2.21094 2.22644 2.25831 2.27237 2.27465 2.29373 2.30298 2.31494 2.33643 2.35595 2.37683 2.40669 2.41588 2.46059 2.48347 2.48871 2.49586 2.51207 2.51980 2.52821 2.54799 2.55788 2.57346 2.58624 2.61555 2.63263 2.65377 2.66001 2.67446 2.67688 2.69506 2.71113 2.71495 2.73870 2.74114 2.76342 2.77981 2.80007 2.80764 2.82019 2.82080 2.84945 2.86028 2.87914 2.88573 2.90392 2.91505 2.92219 2.93796 2.95542 2.98110 3.00834 3.02479 3.03940 3.07069 3.12439 3.13106 3.15648 3.17375 3.19280 3.21604 3.26791 3.31952 3.32220 3.33599 3.37682 3.42217 3.45786 3.52711 3.57776 3.60050 3.67145 3.70308 3.74144 3.75200 3.76959 3.78554 3.79937 3.84162 3.86120 3.90707 3.92887 3.95124 3.96929 4.00907 4.04874 4.12517 4.13689 4.19198 4.24660 4.40320 4.43434 4.48823 4.75885 4.84187 4.85361 4.98309 5.03214 5.05108 5.10606 5.17977 5.18528 5.24571 5.38864 5.61804 5.87621 6.19032 23.81469 23.83338 23.85038 23.89988 23.91594 23.92743 23.93994 35.32669 35.50633 35.65253 35.69254 49.88918 49.94668 49.97871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.272592 -0.187581 -0.164640 -0.280726 -0.413573 0.050940 -0.335893 0.249751 -0.298924 -0.406460 -0.390750 -0.263976 0.200381 -0.329000 0.178309 0.170149 0.173699 0.171186 0.164080 0.198247 0.193367 0.160965 0.167678 0.332551 0.362076 0.192184 0.188063 0.190489 -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 O O O N N N N C C C C C C C -0.272592 -0.187581 -0.164640 0.051825 -0.051497 0.050940 -0.335893 0.428060 0.044924 -0.071194 0.000864 0.064667 0.200381 0.241736 -0.00000 -1.90329736e+00 3.34762935e+00 5.00189005e-01 1.98156517e+02 -6.91701400e+00 1.97932130e+02 -1.81763738e+01 -1.04360591e+00 1.30168771e+02 -14.3060 -0.0009 -0.0008 -0.0007 10.6055 20.6961 38.8571 47.7835 48.6864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6778 47.2931 48.4513 56.5107 66.8191 118.4768 137.1711 197.2003 214.5591 226.4814 242.3815 286.9453 307.8259 401.0304 443.7092 450.3750 480.1114 574.4226 580.1203 681.7742 702.5541 719.8000 732.2015 781.7174 782.6801 818.2830 860.2099 879.9960 887.4724 922.8523 941.4109 995.6075 1005.0696 1050.6395 1060.8665 1071.5347 1107.9626 1148.1734 1156.2118 1168.2297 1203.2798 1207.8238 1223.7305 1248.5552 1267.2029 1272.1416 1300.0834 1324.6821 1352.5475 1355.0069 1375.2637 1391.1954 1396.6843 1416.1847 1427.7085 1477.9529 1481.4122 1488.3968 1490.9550 1510.2037 1518.3972 1520.3811 1583.9651 1634.6115 2994.3750 3022.5833 3024.4675 3055.7731 3067.1127 3073.2869 3079.3746 3085.6544 3086.9629 3101.1192 3126.6580 3147.8479 3533.5230 3624.1860 6.0267 5.2390 5.4020 2.2057 3.6467 4.4916 5.5901 1.7481 2.4108 3.5454 2.6394 2.8822 3.4406 2.7557 2.6048 3.5505 1.3048 1.8232 1.6371 4.2808 4.2207 6.5476 4.3879 12.0193 11.1940 1.5343 2.4888 5.2149 4.2762 2.2882 2.2063 2.1039 2.0311 5.1020 2.3244 2.6115 2.0111 1.2917 1.9658 3.5771 2.0400 1.3989 1.2054 1.2058 1.2941 5.1181 1.4099 1.3340 2.3832 1.2794 1.3943 2.2710 1.4101 1.8560 1.5582 1.1245 1.1195 1.0885 1.0390 1.0867 1.1424 1.0979 2.4821 3.2130 1.0700 1.0375 1.0621 1.0610 1.1052 1.0640 1.1062 1.0943 1.0857 1.1059 1.1053 1.0994 1.0787 1.0781 0.0053 0.0069 0.0075 0.0042 0.0096 0.0371 0.0620 0.0401 0.0654 0.1071 0.0914 0.1398 0.1921 0.2611 0.3022 0.4243 0.1772 0.3544 0.3246 1.1723 1.2274 1.9987 1.3860 4.3274 4.0402 0.6053 1.0851 2.3793 1.9844 1.1482 1.1521 1.2287 1.2089 3.3182 1.5413 1.7667 1.4546 1.0033 1.5483 2.8763 1.7403 1.2024 1.0635 1.1075 1.2244 4.8801 1.4040 1.3792 2.5687 1.3840 1.5537 2.5897 1.6206 2.1931 1.8714 1.4473 1.4475 1.4208 1.3608 1.4602 1.5518 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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) 0 1-A -719.9987204 3.597E-9 1.706E-5 0.2321113 0.246263 -719.7524574 -719.7515132 -719.8097719 -23.0170517,13.7652314,9.2518204,16.5041945,-4.9422776,-3.6203454 C01 [X(C7H14N4O3)] -2.6431087 2.8111061 -0.4370476 -1.0584266 0.0908404 0.2494403 -0.019967 -0.7288046 0.2139388 0.2644898 0.2293391 -1.0032515 -0.9812334 0.6355936 -0.1233924 0.8130316 -1.8691417 0.508741 -0.1980216 0.5529761 -0.6204648 -1.3988171 -0.0915134 0.4786672 -0.3688087 -0.8768732 0.4569533 0.6843209 0.3426841 -0.8140162 -1.7890814 -0.2039222 0.4578859 0.3251529 -0.7023774 -0.1580296 0.4228009 0.0493187 -0.6979135 -0.9331191 -0.2740027 0.2897178 -0.0572563 -1.3043598 0.4492103 0.2258333 0.5957186 -0.8583976 -2.1839881 1.1477771 0.0857962 1.2245884 -1.4186664 0.1166102 0.0747346 0.1130558 -0.4427087 3.207718 -1.2781461 -0.4929687 -0.8339808 2.4936941 -0.9317289 -0.8355439 -0.7013305 1.0041305 0.0385954 -0.0277516 0.0307617 0.031592 0.0779802 0.0711297 -0.001485 0.0633314 -0.0269697 -0.0951581 0.0257735 0.0021957 -0.0900789 0.0698616 0.0763974 -0.0097507 0.0581039 0.1055181 0.792005 -0.0610735 -0.2827401 -0.1078732 0.3628554 0.1610579 -0.2151942 0.0731173 0.5781588 0.6032304 0.2294925 -0.1371899 0.4221154 0.4632698 -0.12659 -0.3784992 -0.1108575 0.4021979 0.4590621 0.1060746 -0.0249861 0.1708563 0.5788379 -0.2308967 -0.0879031 -0.2222811 0.7202196 2.5073368 0.0187741 -0.7302211 -1.1083835 2.002324 -0.4148407 -0.2584618 -0.865173 1.0470103 0.2328133 -0.1795837 0.1163222 -0.0856288 0.6142186 -0.1229412 0.0903643 -0.1134149 0.3048958 -0.0761513 0.0639041 0.0694248 0.056839 0.0150702 -0.0658963 0.0692664 -0.0609104 0.0236434 0.0532104 0.0221361 -0.0732151 0.023236 0.0754588 0.0056229 -0.0687815 0.0626209 -0.1447412 0.0103637 -0.0262366 0.0028593 -0.0280192 -0.1548111 -0.049072 0.0242309 -0.0988531 0.0413074 0.0583868 -0.0347875 0.0471881 -0.0508763 -0.1176637 0.1340751 0.08072 0.0729154 -0.0067963 -0.049044 -0.063099 -0.0346817 -0.00275 -0.0746541 -0.2016991 -0.0115222 -0.1259408 -0.1430994 -0.0087223 -0.0143028 -0.1012015 -0.0753052 0.0255455 0.0768593 -0.0347679 0.0546608 -0.033907 -0.0524811 0.0499743 0.1157649 0.0412763 -0.0199763 -0.0535466 0.0834895 -0.0160756 0.0559088 -0.1483746 -0.1406019 0.009016 -0.1510497 -0.0777102 0.0245469 -0.0698285 -0.0389932 0.0126599 0.0202872 0.015144 0.0549273 0.0559858 -0.0248717 -0.1044975 0.102399 -0.0599248 -0.1530701 0.2577717 -0.0192666 0.0422825 -0.1102591 0.3329043 0.0739454 0.0784493 0.0740778 0.2863003 0.4765363 -0.0775439 -0.0005934 -0.0724021 0.3422787 0.033109 -0.0155103 0.0459778 0.3358826 0.0926074 0.0964765 -0.0121764 0.0463064 -0.0746132 0.0021391 0.0248143 -0.0879094 -0.0675278 -0.0438998 0.0459739 -0.1303039 -0.0522091 -0.0390846 -0.0028198 -0.096513 0.0258797 0.0331699 0.0085723 -0.0561031 0.0914204 0.0038676 0.0293089 0.058222 0.0558699 0.087887 0.0618605 198.8510266|-14.3264884|181.7474882|-17.8259559|-25.5856362|145.6589032 -0.000017331 0.000000405 0.000022833 -0.000010912 0.000011881 0.000004184 0.000042042 0.000014757 -0.000032435 0.000010178 -0.000006076 -0.000007675 -0.000021172 -0.000005591 -0.000012641 -0.000022814 -0.000038106 0.000030438 -0.000002117 -0.000026512 0.000034522 0.000049191 0.000024839 0.000026581 -0.000031736 -0.000019790 0.000025382 -0.000006945 -0.000006814 -0.000030505 -0.000010354 -0.000024925 0.000004715 0.000022768 0.000014672 -0.000010437 -0.000002732 0.000044449 -0.000020379 -0.000008698 0.000014473 -0.000014867 -0.000008491 -0.000011297 0.000004713 -0.000003946 0.000020817 0.000008768 0.000009055 0.000008910 -0.000001431 -0.000005198 -0.000004362 0.000002270 0.000002834 -0.000004226 0.000012332 0.000002059 0.000015538 -0.000001891 -0.000006881 0.000009587 -0.000010987 0.000001153 -0.000001875 0.000010025 -0.000000238 0.000014983 0.000000649 0.000009102 0.000003919 -0.000006141 0.000005399 -0.000015981 0.000001047 -0.000001446 -0.000009010 -0.000016466 0.000006004 -0.000010394 -0.000010107 0.000001225 -0.000014272 -0.000012497 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7841,-.146,-.0723;3.2463,-1.7585,.3818;3.6265,.0265,-.7934;-.1453,1.116,.2684;1.703,1.7887,-.9411;1.6288,-.2994,.27;2.8639,-.6634,-.0669;-1.5878,-.9393,.2151;-2.5085,-1.8231,1.0808;-2.5824,-.4091,-.816;-.9566,.1822,1.0538;-3.8841,-1.13,.9855;1.1056,.8829,-.164;1.09,3.0355,-1.3782;-.7938,-1.5206,-.2565;-2.1593,-1.9054,2.1124;-2.5559,-2.8303,.6622;-2.2805,.5218,-1.3009;-2.772,-1.1624,-1.5926;-.3398,-.2485,1.8417;-1.7364,.7813,1.5283;-4.6824,-1.8401,.7461;-4.1554,-.5975,1.9004;-.6057,1.9537,-.0545;2.6495,1.562,-1.222;.8483,3.6805,-.5277;.182,2.85,-1.9604;1.8055,3.555,-2.0129; Gaussian 16 15-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7841,-.146,-.0723;3.2463,-1.7585,.3818;3.6265,.0265,-.7934;-.1453,1.116,.2684;1.703,1.7887,-.9411;1.6288,-.2994,.27;2.8639,-.6634,-.0669;-1.5878,-.9393,.2151;-2.5085,-1.8231,1.0808;-2.5824,-.4091,-.816;-.9566,.1822,1.0538;-3.8841,-1.13,.9855;1.1056,.8829,-.164;1.09,3.0355,-1.3782;-.7938,-1.5206,-.2565;-2.1593,-1.9054,2.1124;-2.5559,-2.8303,.6622;-2.2805,.5218,-1.3009;-2.772,-1.1624,-1.5926;-.3398,-.2485,1.8417;-1.7364,.7813,1.5283;-4.6824,-1.8401,.7461;-4.1554,-.5975,1.9004;-.6057,1.9537,-.0545;2.6495,1.562,-1.222;.8483,3.6805,-.5277;.182,2.85,-1.9604;1.8055,3.555,-2.0129; oldchk=/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dinotefuran_R/ CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 406 A 392 A 392 616 406 54 54 952.5255130078 28 28 28 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 -0.0252497908 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.227313 0.000000 7.447662 2.170662 0.000000 3.866505 4.447353 4.067073 0.000000 5.882738 4.088390 2.612914 2.309035 0.000000 5.425899 2.181287 2.286487 2.269522 2.415087 0.000000 6.668142 1.243764 1.259068 3.511957 2.850384 1.330981 0.000000 2.352857 4.905875 5.398036 2.511558 4.428117 3.280054 4.469131 0.000000 2.402062 5.797451 6.676203 3.857865 5.905091 4.482838 5.614669 1.542165 0.000000 1.437503 6.101639 6.224239 3.072659 4.817748 4.350350 5.503463 1.527598 2.367048 0.000000 3.061183 4.677902 4.943860 1.465359 3.692498 2.744190 4.070304 1.536109 2.535780 2.547376 0.000000 1.448260 7.183442 7.804543 4.420113 6.591392 5.620782 6.845452 2.429572 1.543268 2.336583 3.208811 0.000000 4.997660 3.443515 2.735821 1.343878 1.334665 1.363798 2.343506 3.273915 4.683335 3.961792 2.495379 5.501825 0.000000 5.965242 5.543497 3.978770 2.814520 1.456488 3.758806 4.306753 5.050554 6.527005 5.066322 4.271403 6.905072 2.471487 0.000000 3.296352 4.097102 4.713880 2.765450 4.201699 2.763542 3.761543 1.091215 2.195447 2.178976 2.154742 3.353357 3.064812 5.056196 0.000000 3.241710 5.677827 6.756609 4.072540 6.155329 4.508134 5.614691 2.204516 1.092210 3.315670 2.631523 2.201300 4.859661 6.866924 2.761234 0.000000 3.042037 5.907040 6.964361 4.641093 6.484177 4.906203 5.882295 2.170985 1.091771 2.836970 3.433120 2.181645 5.279903 7.201655 2.380004 1.765222 0.000000 2.053350 6.211007 5.949414 2.715636 4.195557 4.292346 5.421416 2.216449 3.350060 1.092108 2.722630 3.244636 3.590055 4.205342 2.733575 4.190031 3.894373 0.000000 2.090137 6.361934 6.556962 3.943865 5.399954 4.856042 5.860071 2.172520 2.766406 1.098438 3.479548 2.807903 4.610892 5.708215 2.413946 3.828124 2.812966 1.778516 0.000000 3.941764 4.155923 4.769798 2.091689 4.008435 2.519531 3.752130 2.163454 2.785932 3.481156 1.089346 3.751244 2.718840 4.816308 2.495294 2.475695 3.601111 3.772983 4.306415 0.000000 2.759590 5.708994 5.892438 2.056954 4.352291 3.751734 5.078811 2.169613 2.753087 2.762007 1.091835 2.925826 3.309240 4.638693 3.061508 2.781776 3.803395 2.892738 3.819786 1.763287 0.000000 2.084932 7.937516 8.654052 5.436206 7.535837 6.513942 7.680650 3.266520 2.199609 2.982988 4.250393 1.094933 6.460982 7.848886 4.028505 2.870003 2.347260 3.941843 3.094910 4.753063 4.020304 0.000000 2.057561 7.644634 8.258630 4.656283 6.934685 6.016995 7.290117 3.090325 2.210544 3.144675 3.399562 1.092851 5.842258 7.173730 4.099420 2.395820 3.012877 3.875144 3.799232 3.832013 2.809169 1.776017 0.000000 3.809403 5.367429 4.708725 1.008945 2.478610 3.189793 4.345971 3.067047 4.378811 3.173342 2.118944 4.619403 2.021680 2.407854 3.485285 4.690610 5.215763 2.531595 4.095009 2.918236 2.271181 5.626174 4.788636 0.000000 6.755025 3.735535 1.869813 3.198563 1.012961 2.594748 2.516438 5.126021 6.585308 5.605589 4.481882 7.403195 1.990997 2.151224 4.721297 6.801874 7.066731 5.039125 6.078866 4.647567 5.235396 8.318924 7.792291 3.480332 0.000000 6.025671 6.013419 4.597992 2.863155 2.116710 4.133452 4.810881 5.275313 6.644181 5.345789 4.242333 6.915663 2.832871 1.094421 5.460927 6.871543 7.442822 4.512729 6.139597 4.739518 4.394667 7.917617 7.016721 2.306471 2.866103 0.000000 5.316983 6.009513 4.604244 2.842700 2.116282 4.121455 4.808483 4.714140 6.190709 4.424093 4.183177 6.407130 2.819466 1.094465 4.791379 6.684495 6.829319 3.452400 4.996051 4.932400 4.486687 7.279027 6.753060 2.248572 2.879708 1.785033 0.000000 6.979038 6.003652 4.153768 3.867589 2.068533 4.483205 4.764614 6.056140 7.556801 6.033246 5.330096 7.956824 3.323883 1.088420 5.966820 7.909069 8.182313 5.138354 6.586688 5.824660 5.725226 8.877635 8.251657 3.494741 2.304302 1.771367 1.770797 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6306,.8071,-.3697;2.7547,-2.5674,-.0979;3.6751,-.6367,-.4681;.0909,.9092,.6742;2.2047,1.4836,-.0562;1.5115,-.8094,.2512;2.682,-1.3259,-.1158;-1.7185,-.5597,-.2621;-2.9261,-1.4336,.1332;-2.4077,.535,-1.0746;-1.0089,-.0085,.9838;-4.0964,-.4313,.2192;1.3186,.5405,.2708;1.9388,2.9152,-.0206;-.9977,-1.1131,-.8662;-2.7678,-1.9637,1.0749;-3.1143,-2.1784,-.6426;-1.8477,1.4702,-1.1429;-2.6246,.1822,-2.092;-.6258,-.8321,1.5851;-1.7126,.5564,1.5984;-4.9766,-.7847,-.3279;-4.3921,-.2111,1.248;-.13,1.8936,.668;3.116,1.1428,-.3382;1.7051,3.2521,.9941;1.1149,3.1837,-.6891;2.8367,3.4301,-.357; 1.1326142 0.3625870 0.2932422 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= 392 RedAO= T EigKep= 1.04D-05 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.998720396183 -719.998720396 1 7.171542166250e+02 -3.587385278178e+03 1.197729640893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246388738 LenY= 4246223461 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. PT345.600S 2023-05-15T18:25:17.000 -19.14764 -19.14206 -19.12515 -14.56736 -14.35921 -14.35913 -14.34631 -10.31568 -10.21116 -10.21114 -10.21057 -10.20896 -10.17663 -10.16739 -1.23115 -1.04329 -1.03443 -1.02523 -0.93831 -0.92955 -0.80300 -0.75359 -0.73801 -0.70069 -0.69082 -0.61256 -0.59327 -0.57666 -0.57004 -0.55032 -0.54406 -0.51335 -0.50358 -0.49668 -0.49208 -0.47549 -0.46249 -0.44468 -0.42600 -0.41524 -0.40939 -0.39365 -0.38854 -0.35370 -0.34648 -0.34597 -0.33837 -0.32397 -0.32295 -0.31546 -0.27845 -0.27402 -0.26786 -0.26031 -0.07341 0.00090 0.01370 0.01750 0.02403 0.03177 0.03531 0.03914 0.04545 0.05013 0.05485 0.06016 0.06082 0.07192 0.07547 0.08900 0.09171 0.09407 0.09977 0.10361 0.10958 0.11319 0.11850 0.12433 0.13081 0.13766 0.14016 0.14870 0.15178 0.15355 0.15437 0.15969 0.16461 0.16686 0.17846 0.18002 0.18332 0.18706 0.19012 0.19479 0.19974 0.20584 0.21123 0.22061 0.22503 0.22828 0.23062 0.23487 0.23814 0.24225 0.24873 0.25149 0.25649 0.26048 0.26522 0.26692 0.26845 0.27540 0.28273 0.28974 0.29145 0.29744 0.30047 0.30578 0.31020 0.31123 0.31434 0.31936 0.32005 0.32711 0.33196 0.34064 0.34168 0.34892 0.35651 0.36420 0.37282 0.38283 0.38619 0.39009 0.39542 0.42141 0.42709 0.44408 0.45289 0.46356 0.48618 0.49990 0.50483 0.50952 0.51730 0.53212 0.53777 0.55861 0.56687 0.57424 0.58310 0.60377 0.61163 0.61899 0.63321 0.63986 0.64791 0.65010 0.65892 0.67338 0.68064 0.68564 0.69520 0.70954 0.71622 0.71776 0.72925 0.73087 0.74153 0.75158 0.75583 0.76941 0.77462 0.78584 0.79010 0.81255 0.84182 0.85754 0.88121 0.88810 0.89956 0.91058 0.92228 0.92869 0.94312 0.95983 0.97383 0.98754 1.02132 1.03329 1.04680 1.05800 1.06708 1.07610 1.08261 1.10703 1.12321 1.12591 1.14613 1.15490 1.17107 1.18814 1.19057 1.20385 1.20645 1.22213 1.23537 1.26540 1.26845 1.27811 1.30803 1.32276 1.35746 1.37882 1.38812 1.40579 1.44005 1.44925 1.46999 1.48071 1.49526 1.51343 1.52691 1.54323 1.55753 1.56563 1.57270 1.58460 1.59749 1.60819 1.61924 1.62346 1.63844 1.64073 1.66628 1.66989 1.67612 1.68212 1.69686 1.70955 1.71691 1.73181 1.74961 1.75177 1.75382 1.76488 1.77645 1.78892 1.79206 1.79640 1.81781 1.83420 1.84370 1.86362 1.89834 1.90428 1.93258 1.95049 1.96320 1.98194 2.01575 2.04339 2.05238 2.06700 2.10019 2.11670 2.12974 2.14047 2.14910 2.17266 2.19026 2.21094 2.22644 2.25831 2.27237 2.27465 2.29373 2.30298 2.31494 2.33643 2.35595 2.37683 2.40669 2.41588 2.46059 2.48347 2.48871 2.49586 2.51207 2.51980 2.52821 2.54799 2.55788 2.57346 2.58624 2.61555 2.63263 2.65377 2.66001 2.67446 2.67688 2.69506 2.71113 2.71495 2.73870 2.74114 2.76342 2.77981 2.80007 2.80764 2.82019 2.82080 2.84945 2.86028 2.87914 2.88573 2.90392 2.91505 2.92219 2.93796 2.95542 2.98110 3.00834 3.02479 3.03940 3.07069 3.12439 3.13106 3.15648 3.17375 3.19280 3.21604 3.26791 3.31952 3.32220 3.33599 3.37682 3.42217 3.45786 3.52711 3.57776 3.60050 3.67145 3.70308 3.74144 3.75200 3.76959 3.78554 3.79937 3.84162 3.86120 3.90707 3.92887 3.95124 3.96929 4.00907 4.04874 4.12517 4.13689 4.19198 4.24660 4.40320 4.43434 4.48823 4.75885 4.84187 4.85361 4.98309 5.03214 5.05108 5.10606 5.17977 5.18528 5.24571 5.38864 5.61804 5.87621 6.19032 23.81469 23.83338 23.85038 23.89988 23.91594 23.92743 23.93994 35.32669 35.50633 35.65253 35.69254 49.88917 49.94668 49.97871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.272591 -0.187582 -0.164641 -0.280727 -0.413574 0.050941 -0.335891 0.249750 -0.298924 -0.406460 -0.390750 -0.263976 0.200381 -0.329000 0.178309 0.170149 0.173700 0.171186 0.164080 0.198247 0.193367 0.160965 0.167678 0.332551 0.362076 0.192184 0.188063 0.190489 -0.00000 -4.8377 8.5088 1.2714 9.8702 -108.1668 -85.0090 -81.5544 32.8499 -0.2644 0.3684 -16.5901 6.5677 10.0224 32.8499 -0.2644 0.3684 -44.2293 75.6154 -1.0248 -6.9372 31.7316 19.6877 -3.6744 0.0912 1.8017 -8.6381 -3791.0096 -1086.5946 -255.3470 357.4701 -3.2049 161.0869 1.8734 -2.2995 3.0725 -825.1003 -596.8186 -218.4778 -9.2318 -2.2499 -2.6056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 VALENTIN 2023-05-15T00:00:00.000 0 Wavefunction Dinotefuran_R/CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-719.9987204 RMSD=6.346e-09 Dipole=-2.6431123,2.8111057,-0.4370458 Quadrupole=-23.0170728,13.765236,9.2518368,16.504203,-4.9422661,-3.6203404 PG=C01 [X(C7H14N4O3)] 0 -3.7841401383 -0.1459613498 -0.072329236 0 3.2463266211 -1.7585311783 0.3817762222 0 3.6265286418 0.0264609938 -0.7933926196 0 -0.1452929338 1.116013207 0.2683613372 0 1.7030071683 1.7887193842 -0.9411406027 0 1.6287743095 -0.299405956 0.2700032182 0 2.8638947907 -0.663374158 -0.0669161449 0 -1.5877888616 -0.9392946829 0.2150706054 0 -2.5084652327 -1.8231171668 1.08079819 0 -2.5824145142 -0.4090507342 -0.8160055923 0 -0.9566158894 0.1821803483 1.0538469918 0 -3.8840527171 -1.1300367865 0.9855322347 0 1.1056055833 0.882917508 -0.1639895162 0 1.0899716083 3.0355337526 -1.3781760172 0 -0.7937590262 -1.5206077748 -0.2564602659 0 -2.1593197987 -1.9053609028 2.1124264788 0 -2.5558900708 -2.8303345649 0.6621968947 0 -2.28047081 0.5217627296 -1.3008938412 0 -2.7720383072 -1.1623976771 -1.5925861457 0 -0.3397929949 -0.2485300355 1.8416874081 0 -1.7363645848 0.7813136793 1.528331661 0 -4.6824015661 -1.8401164941 0.7461478472 0 -4.1554325145 -0.597480658 1.9004427513 0 -0.6056948581 1.9537335858 -0.0544755883 0 2.6494833334 1.562003971 -1.2219830242 0 0.8482764205 3.6805337163 -0.5276967236 0 0.181966144 2.8499731856 -1.9603668204 0 1.805511816 3.5550031086 -2.0128511408 Gaussian 16 15-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7841,-.146,-.0723;3.2463,-1.7585,.3818;3.6265,.0265,-.7934;-.1453,1.116,.2684;1.703,1.7887,-.9411;1.6288,-.2994,.27;2.8639,-.6634,-.0669;-1.5878,-.9393,.2151;-2.5085,-1.8231,1.0808;-2.5824,-.4091,-.816;-.9566,.1822,1.0538;-3.8841,-1.13,.9855;1.1056,.8829,-.164;1.09,3.0355,-1.3782;-.7938,-1.5206,-.2565;-2.1593,-1.9054,2.1124;-2.5559,-2.8303,.6622;-2.2805,.5218,-1.3009;-2.772,-1.1624,-1.5926;-.3398,-.2485,1.8417;-1.7364,.7813,1.5283;-4.6824,-1.8401,.7461;-4.1554,-.5975,1.9004;-.6057,1.9537,-.0545;2.6495,1.562,-1.222;.8483,3.6805,-.5277;.182,2.85,-1.9604;1.8055,3.555,-2.0129; oldchk=/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dinotefuran_R/ CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 406 A 392 A 392 616 406 54 54 952.5255130078 28 28 28 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 -0.0252497908 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.227313 0.000000 7.447662 2.170662 0.000000 3.866505 4.447353 4.067073 0.000000 5.882738 4.088390 2.612914 2.309035 0.000000 5.425899 2.181287 2.286487 2.269522 2.415087 0.000000 6.668142 1.243764 1.259068 3.511957 2.850384 1.330981 0.000000 2.352857 4.905875 5.398036 2.511558 4.428117 3.280054 4.469131 0.000000 2.402062 5.797451 6.676203 3.857865 5.905091 4.482838 5.614669 1.542165 0.000000 1.437503 6.101639 6.224239 3.072659 4.817748 4.350350 5.503463 1.527598 2.367048 0.000000 3.061183 4.677902 4.943860 1.465359 3.692498 2.744190 4.070304 1.536109 2.535780 2.547376 0.000000 1.448260 7.183442 7.804543 4.420113 6.591392 5.620782 6.845452 2.429572 1.543268 2.336583 3.208811 0.000000 4.997660 3.443515 2.735821 1.343878 1.334665 1.363798 2.343506 3.273915 4.683335 3.961792 2.495379 5.501825 0.000000 5.965242 5.543497 3.978770 2.814520 1.456488 3.758806 4.306753 5.050554 6.527005 5.066322 4.271403 6.905072 2.471487 0.000000 3.296352 4.097102 4.713880 2.765450 4.201699 2.763542 3.761543 1.091215 2.195447 2.178976 2.154742 3.353357 3.064812 5.056196 0.000000 3.241710 5.677827 6.756609 4.072540 6.155329 4.508134 5.614691 2.204516 1.092210 3.315670 2.631523 2.201300 4.859661 6.866924 2.761234 0.000000 3.042037 5.907040 6.964361 4.641093 6.484177 4.906203 5.882295 2.170985 1.091771 2.836970 3.433120 2.181645 5.279903 7.201655 2.380004 1.765222 0.000000 2.053350 6.211007 5.949414 2.715636 4.195557 4.292346 5.421416 2.216449 3.350060 1.092108 2.722630 3.244636 3.590055 4.205342 2.733575 4.190031 3.894373 0.000000 2.090137 6.361934 6.556962 3.943865 5.399954 4.856042 5.860071 2.172520 2.766406 1.098438 3.479548 2.807903 4.610892 5.708215 2.413946 3.828124 2.812966 1.778516 0.000000 3.941764 4.155923 4.769798 2.091689 4.008435 2.519531 3.752130 2.163454 2.785932 3.481156 1.089346 3.751244 2.718840 4.816308 2.495294 2.475695 3.601111 3.772983 4.306415 0.000000 2.759590 5.708994 5.892438 2.056954 4.352291 3.751734 5.078811 2.169613 2.753087 2.762007 1.091835 2.925826 3.309240 4.638693 3.061508 2.781776 3.803395 2.892738 3.819786 1.763287 0.000000 2.084932 7.937516 8.654052 5.436206 7.535837 6.513942 7.680650 3.266520 2.199609 2.982988 4.250393 1.094933 6.460982 7.848886 4.028505 2.870003 2.347260 3.941843 3.094910 4.753063 4.020304 0.000000 2.057561 7.644634 8.258630 4.656283 6.934685 6.016995 7.290117 3.090325 2.210544 3.144675 3.399562 1.092851 5.842258 7.173730 4.099420 2.395820 3.012877 3.875144 3.799232 3.832013 2.809169 1.776017 0.000000 3.809403 5.367429 4.708725 1.008945 2.478610 3.189793 4.345971 3.067047 4.378811 3.173342 2.118944 4.619403 2.021680 2.407854 3.485285 4.690610 5.215763 2.531595 4.095009 2.918236 2.271181 5.626174 4.788636 0.000000 6.755025 3.735535 1.869813 3.198563 1.012961 2.594748 2.516438 5.126021 6.585308 5.605589 4.481882 7.403195 1.990997 2.151224 4.721297 6.801874 7.066731 5.039125 6.078866 4.647567 5.235396 8.318924 7.792291 3.480332 0.000000 6.025671 6.013419 4.597992 2.863155 2.116710 4.133452 4.810881 5.275313 6.644181 5.345789 4.242333 6.915663 2.832871 1.094421 5.460927 6.871543 7.442822 4.512729 6.139597 4.739518 4.394667 7.917617 7.016721 2.306471 2.866103 0.000000 5.316983 6.009513 4.604244 2.842700 2.116282 4.121455 4.808483 4.714140 6.190709 4.424093 4.183177 6.407130 2.819466 1.094465 4.791379 6.684495 6.829319 3.452400 4.996051 4.932400 4.486687 7.279027 6.753060 2.248572 2.879708 1.785033 0.000000 6.979038 6.003652 4.153768 3.867589 2.068533 4.483205 4.764614 6.056140 7.556801 6.033246 5.330096 7.956824 3.323883 1.088420 5.966820 7.909069 8.182313 5.138354 6.586688 5.824660 5.725226 8.877635 8.251657 3.494741 2.304302 1.771367 1.770797 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6306,.8071,-.3697;2.7547,-2.5674,-.0979;3.6751,-.6367,-.4681;.0909,.9092,.6742;2.2047,1.4836,-.0562;1.5115,-.8094,.2512;2.682,-1.3259,-.1158;-1.7185,-.5597,-.2621;-2.9261,-1.4336,.1332;-2.4077,.535,-1.0746;-1.0089,-.0085,.9838;-4.0964,-.4313,.2192;1.3186,.5405,.2708;1.9388,2.9152,-.0206;-.9977,-1.1131,-.8662;-2.7678,-1.9637,1.0749;-3.1143,-2.1784,-.6426;-1.8477,1.4702,-1.1429;-2.6246,.1822,-2.092;-.6258,-.8321,1.5851;-1.7126,.5564,1.5984;-4.9766,-.7847,-.3279;-4.3921,-.2111,1.248;-.13,1.8936,.668;3.116,1.1428,-.3382;1.7051,3.2521,.9941;1.1149,3.1837,-.6891;2.8367,3.4301,-.357; 1.1326142 0.3625870 0.2932422 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= 392 RedAO= T EigKep= 1.04D-05 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.998720396183 -719.998720396 1 7.171542166250e+02 -3.587385278178e+03 1.197729640893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246388738 LenY= 4246223461 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 3.9441 314.36 0.0001 0.000 51 55 0.69731 -719.853778450 2 Singlet-A 4.6029 269.36 0.0011 0.000 54 55 0.70101 3 Singlet-A 4.7111 263.17 0.1229 0.000 52 55 -0.11876 53 55 0.68186 4 Singlet-A 4.9254 251.73 0.4287 0.000 52 55 0.68695 53 55 0.11563 5 Singlet-A 5.1545 240.54 0.0037 0.000 49 55 0.69235 6 Singlet-A 5.8994 210.16 0.0012 0.000 44 55 0.20062 45 55 0.63889 46 55 -0.12301 48 55 -0.11905 7 Singlet-A 6.2549 198.22 0.0888 0.000 48 55 0.29777 50 55 0.61792 8 Singlet-A 6.2835 197.32 0.0241 0.000 45 55 0.10489 48 55 0.61929 50 55 -0.29615 9 Singlet-A 6.3065 196.60 0.0080 0.000 54 56 0.61477 54 57 -0.27275 54 58 -0.16601 10 Singlet-A 6.4498 192.23 0.0038 0.000 52 56 -0.11675 53 56 0.67692 53 57 0.10593 PT11548.700S 2023-05-15T18:33:21.000 -19.14764 -19.14206 -19.12515 -14.56736 -14.35921 -14.35913 -14.34631 -10.31568 -10.21116 -10.21114 -10.21057 -10.20896 -10.17663 -10.16739 -1.23115 -1.04329 -1.03443 -1.02523 -0.93831 -0.92955 -0.80300 -0.75359 -0.73801 -0.70069 -0.69082 -0.61256 -0.59327 -0.57666 -0.57004 -0.55032 -0.54406 -0.51335 -0.50358 -0.49668 -0.49208 -0.47549 -0.46249 -0.44468 -0.42600 -0.41524 -0.40939 -0.39365 -0.38854 -0.35370 -0.34648 -0.34597 -0.33837 -0.32397 -0.32295 -0.31546 -0.27845 -0.27402 -0.26786 -0.26031 -0.07341 0.00090 0.01370 0.01750 0.02403 0.03177 0.03531 0.03914 0.04545 0.05013 0.05485 0.06016 0.06082 0.07192 0.07547 0.08900 0.09171 0.09407 0.09977 0.10361 0.10958 0.11319 0.11850 0.12433 0.13081 0.13766 0.14016 0.14870 0.15178 0.15355 0.15437 0.15969 0.16461 0.16686 0.17846 0.18002 0.18332 0.18706 0.19012 0.19479 0.19974 0.20584 0.21123 0.22061 0.22503 0.22828 0.23062 0.23487 0.23814 0.24225 0.24873 0.25149 0.25649 0.26048 0.26522 0.26692 0.26845 0.27540 0.28273 0.28974 0.29145 0.29744 0.30047 0.30578 0.31020 0.31123 0.31434 0.31936 0.32005 0.32711 0.33196 0.34064 0.34168 0.34892 0.35651 0.36420 0.37282 0.38283 0.38619 0.39009 0.39542 0.42141 0.42709 0.44408 0.45289 0.46356 0.48618 0.49990 0.50483 0.50952 0.51730 0.53212 0.53777 0.55861 0.56687 0.57424 0.58310 0.60377 0.61163 0.61899 0.63321 0.63986 0.64791 0.65010 0.65892 0.67338 0.68064 0.68564 0.69520 0.70954 0.71622 0.71776 0.72925 0.73087 0.74153 0.75158 0.75583 0.76941 0.77462 0.78584 0.79010 0.81255 0.84182 0.85754 0.88121 0.88810 0.89956 0.91058 0.92228 0.92869 0.94312 0.95983 0.97383 0.98754 1.02132 1.03329 1.04680 1.05800 1.06708 1.07610 1.08261 1.10703 1.12321 1.12591 1.14613 1.15490 1.17107 1.18814 1.19057 1.20385 1.20645 1.22213 1.23537 1.26540 1.26845 1.27811 1.30803 1.32276 1.35746 1.37882 1.38812 1.40579 1.44005 1.44925 1.46999 1.48071 1.49526 1.51343 1.52691 1.54323 1.55753 1.56563 1.57270 1.58460 1.59749 1.60819 1.61924 1.62346 1.63844 1.64073 1.66628 1.66989 1.67612 1.68212 1.69686 1.70955 1.71691 1.73181 1.74961 1.75177 1.75382 1.76488 1.77645 1.78892 1.79206 1.79640 1.81781 1.83420 1.84370 1.86362 1.89834 1.90428 1.93258 1.95049 1.96320 1.98194 2.01575 2.04339 2.05238 2.06700 2.10019 2.11670 2.12974 2.14047 2.14910 2.17266 2.19026 2.21094 2.22644 2.25831 2.27237 2.27465 2.29373 2.30298 2.31494 2.33643 2.35595 2.37683 2.40669 2.41588 2.46059 2.48347 2.48871 2.49586 2.51207 2.51980 2.52821 2.54799 2.55788 2.57346 2.58624 2.61555 2.63263 2.65377 2.66001 2.67446 2.67688 2.69506 2.71113 2.71495 2.73870 2.74114 2.76342 2.77981 2.80007 2.80764 2.82019 2.82080 2.84945 2.86028 2.87914 2.88573 2.90392 2.91505 2.92219 2.93796 2.95542 2.98110 3.00834 3.02479 3.03940 3.07069 3.12439 3.13106 3.15648 3.17375 3.19280 3.21604 3.26791 3.31952 3.32220 3.33599 3.37682 3.42217 3.45786 3.52711 3.57776 3.60050 3.67145 3.70308 3.74144 3.75200 3.76959 3.78554 3.79937 3.84162 3.86120 3.90707 3.92887 3.95124 3.96929 4.00907 4.04874 4.12517 4.13689 4.19198 4.24660 4.40320 4.43434 4.48823 4.75885 4.84187 4.85361 4.98309 5.03214 5.05108 5.10606 5.17977 5.18528 5.24571 5.38864 5.61804 5.87621 6.19032 23.81469 23.83338 23.85038 23.89988 23.91594 23.92743 23.93994 35.32669 35.50633 35.65253 35.69254 49.88917 49.94668 49.97871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.272591 -0.187582 -0.164641 -0.280727 -0.413574 0.050941 -0.335891 0.249750 -0.298924 -0.406460 -0.390750 -0.263976 0.200381 -0.329000 0.178309 0.170149 0.173700 0.171186 0.164080 0.198247 0.193367 0.160965 0.167678 0.332551 0.362076 0.192184 0.188063 0.190489 -0.00000 -4.8377 8.5088 1.2714 9.8702 -108.1668 -85.0090 -81.5544 32.8499 -0.2644 0.3684 -16.5901 6.5677 10.0224 32.8499 -0.2644 0.3684 -44.2293 75.6154 -1.0248 -6.9372 31.7316 19.6877 -3.6744 0.0912 1.8017 -8.6381 -3791.0096 -1086.5946 -255.3470 357.4701 -3.2049 161.0869 1.8734 -2.2995 3.0725 -825.1003 -596.8186 -218.4778 -9.2318 -2.2499 -2.6056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 VALENTIN 2023-05-15T00:00:00.000 0 Electronic spectrum Dinotefuran_R/ CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-719.9987204 RMSD=6.346e-09 PG=C01 [X(C7H14N4O3)] 0 -3.7841401383 -0.1459613498 -0.072329236 0 3.2463266211 -1.7585311783 0.3817762222 0 3.6265286418 0.0264609938 -0.7933926196 0 -0.1452929338 1.116013207 0.2683613372 0 1.7030071683 1.7887193842 -0.9411406027 0 1.6287743095 -0.299405956 0.2700032182 0 2.8638947907 -0.663374158 -0.0669161449 0 -1.5877888616 -0.9392946829 0.2150706054 0 -2.5084652327 -1.8231171668 1.08079819 0 -2.5824145142 -0.4090507342 -0.8160055923 0 -0.9566158894 0.1821803483 1.0538469918 0 -3.8840527171 -1.1300367865 0.9855322347 0 1.1056055833 0.882917508 -0.1639895162 0 1.0899716083 3.0355337526 -1.3781760172 0 -0.7937590262 -1.5206077748 -0.2564602659 0 -2.1593197987 -1.9053609028 2.1124264788 0 -2.5558900708 -2.8303345649 0.6621968947 0 -2.28047081 0.5217627296 -1.3008938412 0 -2.7720383072 -1.1623976771 -1.5925861457 0 -0.3397929949 -0.2485300355 1.8416874081 0 -1.7363645848 0.7813136793 1.528331661 0 -4.6824015661 -1.8401164941 0.7461478472 0 -4.1554325145 -0.597480658 1.9004427513 0 -0.6056948581 1.9537335858 -0.0544755883 0 2.6494833334 1.562003971 -1.2219830242 0 0.8482764205 3.6805337163 -0.5276967236 0 0.181966144 2.8499731856 -1.9603668204 0 1.805511816 3.5550031086 -2.0128511408 Gaussian 16 15-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7841,-.146,-.0723;3.2463,-1.7585,.3818;3.6265,.0265,-.7934;-.1453,1.116,.2684;1.703,1.7887,-.9411;1.6288,-.2994,.27;2.8639,-.6634,-.0669;-1.5878,-.9393,.2151;-2.5085,-1.8231,1.0808;-2.5824,-.4091,-.816;-.9566,.1822,1.0538;-3.8841,-1.13,.9855;1.1056,.8829,-.164;1.09,3.0355,-1.3782;-.7938,-1.5206,-.2565;-2.1593,-1.9054,2.1124;-2.5559,-2.8303,.6622;-2.2805,.5218,-1.3009;-2.772,-1.1624,-1.5926;-.3398,-.2485,1.8417;-1.7364,.7813,1.5283;-4.6824,-1.8401,.7461;-4.1554,-.5975,1.9004;-.6057,1.9537,-.0545;2.6495,1.562,-1.222;.8483,3.6805,-.5277;.182,2.85,-1.9604;1.8055,3.555,-2.0129; oldchk=/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dinotefuran_R/ CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 756 A 672 A 672 966 756 54 54 952.5255130078 28 28 28 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 -0.0252497908 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.227313 0.000000 7.447662 2.170662 0.000000 3.866505 4.447353 4.067073 0.000000 5.882738 4.088390 2.612914 2.309035 0.000000 5.425899 2.181287 2.286487 2.269522 2.415087 0.000000 6.668142 1.243764 1.259068 3.511957 2.850384 1.330981 0.000000 2.352857 4.905875 5.398036 2.511558 4.428117 3.280054 4.469131 0.000000 2.402062 5.797451 6.676203 3.857865 5.905091 4.482838 5.614669 1.542165 0.000000 1.437503 6.101639 6.224239 3.072659 4.817748 4.350350 5.503463 1.527598 2.367048 0.000000 3.061183 4.677902 4.943860 1.465359 3.692498 2.744190 4.070304 1.536109 2.535780 2.547376 0.000000 1.448260 7.183442 7.804543 4.420113 6.591392 5.620782 6.845452 2.429572 1.543268 2.336583 3.208811 0.000000 4.997660 3.443515 2.735821 1.343878 1.334665 1.363798 2.343506 3.273915 4.683335 3.961792 2.495379 5.501825 0.000000 5.965242 5.543497 3.978770 2.814520 1.456488 3.758806 4.306753 5.050554 6.527005 5.066322 4.271403 6.905072 2.471487 0.000000 3.296352 4.097102 4.713880 2.765450 4.201699 2.763542 3.761543 1.091215 2.195447 2.178976 2.154742 3.353357 3.064812 5.056196 0.000000 3.241710 5.677827 6.756609 4.072540 6.155329 4.508134 5.614691 2.204516 1.092210 3.315670 2.631523 2.201300 4.859661 6.866924 2.761234 0.000000 3.042037 5.907040 6.964361 4.641093 6.484177 4.906203 5.882295 2.170985 1.091771 2.836970 3.433120 2.181645 5.279903 7.201655 2.380004 1.765222 0.000000 2.053350 6.211007 5.949414 2.715636 4.195557 4.292346 5.421416 2.216449 3.350060 1.092108 2.722630 3.244636 3.590055 4.205342 2.733575 4.190031 3.894373 0.000000 2.090137 6.361934 6.556962 3.943865 5.399954 4.856042 5.860071 2.172520 2.766406 1.098438 3.479548 2.807903 4.610892 5.708215 2.413946 3.828124 2.812966 1.778516 0.000000 3.941764 4.155923 4.769798 2.091689 4.008435 2.519531 3.752130 2.163454 2.785932 3.481156 1.089346 3.751244 2.718840 4.816308 2.495294 2.475695 3.601111 3.772983 4.306415 0.000000 2.759590 5.708994 5.892438 2.056954 4.352291 3.751734 5.078811 2.169613 2.753087 2.762007 1.091835 2.925826 3.309240 4.638693 3.061508 2.781776 3.803395 2.892738 3.819786 1.763287 0.000000 2.084932 7.937516 8.654052 5.436206 7.535837 6.513942 7.680650 3.266520 2.199609 2.982988 4.250393 1.094933 6.460982 7.848886 4.028505 2.870003 2.347260 3.941843 3.094910 4.753063 4.020304 0.000000 2.057561 7.644634 8.258630 4.656283 6.934685 6.016995 7.290117 3.090325 2.210544 3.144675 3.399562 1.092851 5.842258 7.173730 4.099420 2.395820 3.012877 3.875144 3.799232 3.832013 2.809169 1.776017 0.000000 3.809403 5.367429 4.708725 1.008945 2.478610 3.189793 4.345971 3.067047 4.378811 3.173342 2.118944 4.619403 2.021680 2.407854 3.485285 4.690610 5.215763 2.531595 4.095009 2.918236 2.271181 5.626174 4.788636 0.000000 6.755025 3.735535 1.869813 3.198563 1.012961 2.594748 2.516438 5.126021 6.585308 5.605589 4.481882 7.403195 1.990997 2.151224 4.721297 6.801874 7.066731 5.039125 6.078866 4.647567 5.235396 8.318924 7.792291 3.480332 0.000000 6.025671 6.013419 4.597992 2.863155 2.116710 4.133452 4.810881 5.275313 6.644181 5.345789 4.242333 6.915663 2.832871 1.094421 5.460927 6.871543 7.442822 4.512729 6.139597 4.739518 4.394667 7.917617 7.016721 2.306471 2.866103 0.000000 5.316983 6.009513 4.604244 2.842700 2.116282 4.121455 4.808483 4.714140 6.190709 4.424093 4.183177 6.407130 2.819466 1.094465 4.791379 6.684495 6.829319 3.452400 4.996051 4.932400 4.486687 7.279027 6.753060 2.248572 2.879708 1.785033 0.000000 6.979038 6.003652 4.153768 3.867589 2.068533 4.483205 4.764614 6.056140 7.556801 6.033246 5.330096 7.956824 3.323883 1.088420 5.966820 7.909069 8.182313 5.138354 6.586688 5.824660 5.725226 8.877635 8.251657 3.494741 2.304302 1.771367 1.770797 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6306,.8071,-.3697;2.7547,-2.5674,-.0979;3.6751,-.6367,-.4681;.0909,.9092,.6742;2.2047,1.4836,-.0562;1.5115,-.8094,.2512;2.682,-1.3259,-.1158;-1.7185,-.5597,-.2621;-2.9261,-1.4336,.1332;-2.4077,.535,-1.0746;-1.0089,-.0085,.9838;-4.0964,-.4313,.2192;1.3186,.5405,.2708;1.9388,2.9152,-.0206;-.9977,-1.1131,-.8662;-2.7678,-1.9637,1.0749;-3.1143,-2.1784,-.6426;-1.8477,1.4702,-1.1429;-2.6246,.1822,-2.092;-.6258,-.8321,1.5851;-1.7126,.5564,1.5984;-4.9766,-.7847,-.3279;-4.3921,-.2111,1.248;-.13,1.8936,.668;3.116,1.1428,-.3382;1.7051,3.2521,.9941;1.1149,3.1837,-.6891;2.8367,3.4301,-.357; 1.1326142 0.3625870 0.2932422 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= 672 RedAO= T EigKep= 6.54D-06 NBF= 672 NBsUse= 672 1.00D-06 EigRej= -1.00D+00 NBFU= 672 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= 753 750 750 750 753 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -720.002579939366 -720.046333728291 -0.043753788925 -720.046161409409 0.000172318882 -720.046661401095 -0.000499991686 -720.046679249153 -0.000017848058 -720.046683154277 -0.000003905124 -720.046683907556 -0.000000753279 -720.046683966179 -0.000000058623 -720.046683976841 -0.000000010662 -720.046683977540 -0.000000000699 -720.046683977608 -0.000000000068 -720.046683978 11 7.169118798869e+02 -3.587490736492e+03 1.198029472364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245564502 LenY= 4244992210 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. PT9100.900S 2023-05-15T18:39:42.000 -19.14589 -19.14081 -19.12533 -14.56491 -14.35745 -14.35672 -14.34373 -10.31222 -10.20940 -10.20899 -10.20891 -10.20718 -10.17495 -10.16591 -1.22475 -1.03807 -1.03159 -1.02114 -0.93385 -0.92673 -0.80128 -0.75091 -0.73606 -0.69860 -0.68802 -0.61049 -0.59213 -0.57501 -0.56779 -0.54785 -0.54113 -0.51142 -0.50211 -0.49557 -0.48990 -0.47410 -0.46120 -0.44348 -0.42485 -0.41429 -0.40808 -0.39253 -0.38749 -0.35258 -0.34484 -0.34447 -0.33750 -0.32347 -0.32113 -0.31445 -0.27726 -0.27292 -0.26719 -0.26031 -0.07066 -0.00029 0.01247 0.01640 0.02296 0.03242 0.03437 0.03812 0.04428 0.04877 0.05315 0.05892 0.05962 0.06989 0.07316 0.08707 0.09003 0.09194 0.09715 0.10090 0.10779 0.11086 0.11594 0.12182 0.12797 0.13529 0.13713 0.14483 0.14876 0.15053 0.15293 0.15624 0.16137 0.16397 0.17487 0.17667 0.17873 0.18363 0.18590 0.19085 0.19625 0.20109 0.20664 0.21607 0.21940 0.22304 0.22483 0.22820 0.22879 0.23501 0.24224 0.24356 0.24919 0.25225 0.25516 0.25917 0.26071 0.26741 0.27224 0.28081 0.28477 0.28852 0.29068 0.29371 0.29868 0.30190 0.30499 0.30878 0.30968 0.31499 0.31993 0.32547 0.33343 0.33679 0.34109 0.34374 0.35248 0.35445 0.35904 0.36622 0.37223 0.37894 0.38432 0.38995 0.39857 0.40478 0.40875 0.41806 0.42310 0.43117 0.43482 0.45719 0.46237 0.46735 0.47449 0.48423 0.48875 0.49420 0.49490 0.49961 0.51138 0.51662 0.52213 0.54022 0.54469 0.54705 0.55753 0.56572 0.57750 0.58372 0.59224 0.59774 0.60135 0.60498 0.60924 0.61534 0.62113 0.63025 0.63364 0.64658 0.65227 0.65661 0.66463 0.66881 0.67327 0.67891 0.68419 0.68968 0.69802 0.70178 0.70291 0.71472 0.71673 0.72348 0.72925 0.73499 0.75248 0.75785 0.76270 0.77253 0.77676 0.77786 0.78066 0.79387 0.79883 0.80495 0.81410 0.82621 0.82819 0.84065 0.84342 0.85420 0.85997 0.86289 0.86849 0.87768 0.88695 0.89703 0.91086 0.92783 0.93663 0.95727 0.95911 0.97294 0.98456 0.98753 0.99121 1.00243 1.01684 1.02102 1.02535 1.03394 1.03520 1.05040 1.05201 1.06056 1.06687 1.07065 1.07147 1.07624 1.08951 1.09686 1.10434 1.10889 1.11043 1.11933 1.11999 1.12891 1.13386 1.14517 1.15146 1.16664 1.16820 1.17333 1.18051 1.19227 1.20430 1.21244 1.21845 1.22522 1.22856 1.23088 1.24323 1.25075 1.25713 1.27277 1.28758 1.28901 1.30156 1.30756 1.31370 1.32710 1.33380 1.34486 1.35378 1.35648 1.37070 1.38058 1.38964 1.39304 1.40297 1.40897 1.41309 1.43092 1.43601 1.44275 1.44629 1.46192 1.46531 1.46870 1.47843 1.48663 1.49182 1.50103 1.51025 1.51782 1.52574 1.53751 1.54553 1.55123 1.55530 1.57094 1.58111 1.58876 1.61077 1.62288 1.62902 1.64375 1.64905 1.65348 1.67357 1.67690 1.68862 1.70670 1.73139 1.73862 1.74312 1.76894 1.77548 1.79504 1.80623 1.82610 1.84813 1.87003 1.88162 1.90564 1.91095 1.92712 1.93061 1.94063 1.94752 1.97895 1.98407 2.00791 2.01909 2.03251 2.04505 2.04834 2.06805 2.08223 2.08828 2.10340 2.12015 2.13565 2.14444 2.17054 2.18354 2.19852 2.21217 2.21894 2.24555 2.25218 2.26117 2.28108 2.29301 2.33017 2.34087 2.34585 2.36853 2.38710 2.39750 2.40523 2.42959 2.43950 2.44285 2.45668 2.48189 2.49490 2.52270 2.56998 2.58793 2.60091 2.63199 2.65127 2.68993 2.69378 2.71819 2.74283 2.74842 2.76000 2.77834 2.79402 2.80483 2.83925 2.85393 2.86549 2.87592 2.90183 2.90760 2.91985 2.92532 2.93419 2.94878 2.95705 2.96801 2.99199 2.99830 3.01297 3.02018 3.02711 3.04437 3.04932 3.08393 3.09741 3.11465 3.13226 3.13419 3.13990 3.16444 3.16893 3.18774 3.19678 3.20147 3.20685 3.21609 3.23712 3.24765 3.26620 3.27041 3.28717 3.30309 3.30959 3.31399 3.32826 3.34704 3.36412 3.37884 3.39468 3.40116 3.41293 3.41928 3.42485 3.43048 3.43506 3.45144 3.47535 3.47777 3.49486 3.51930 3.52705 3.53049 3.54794 3.55697 3.57557 3.60280 3.61087 3.63679 3.64910 3.66480 3.70215 3.71589 3.72182 3.72688 3.75072 3.75999 3.77030 3.77762 3.79521 3.82612 3.84338 3.86993 3.87797 3.88616 3.89403 3.91374 3.92212 3.92619 3.94691 3.95722 3.96673 3.97898 3.99566 4.01391 4.02754 4.05162 4.06061 4.08543 4.10459 4.11781 4.12576 4.14008 4.14587 4.14647 4.17530 4.18452 4.19745 4.22183 4.23474 4.25938 4.26713 4.27467 4.28676 4.29428 4.30583 4.32764 4.33113 4.34222 4.35600 4.35951 4.36949 4.38803 4.40434 4.41934 4.43196 4.43542 4.45163 4.46324 4.47813 4.48961 4.51381 4.52933 4.54047 4.56413 4.58141 4.59097 4.59218 4.61283 4.62894 4.63718 4.67170 4.68406 4.69108 4.70997 4.71166 4.71884 4.74636 4.76799 4.78253 4.80541 4.81821 4.84697 4.85498 4.87708 4.89556 4.92406 4.94179 5.00650 5.03301 5.04646 5.05492 5.07470 5.07998 5.09303 5.11426 5.13095 5.14193 5.19577 5.25927 5.27814 5.30337 5.32938 5.37011 5.37943 5.42086 5.43222 5.43482 5.46504 5.48960 5.50357 5.51383 5.51908 5.58023 5.61713 5.62622 5.65260 5.67024 5.68556 5.69503 5.72011 5.72649 5.74230 5.77000 5.77830 5.81448 5.85660 5.86533 5.89116 5.91981 5.93641 6.08053 6.11018 6.16623 6.23724 6.30115 6.31978 6.34469 6.36032 6.43236 6.51127 6.53998 6.60215 7.13055 7.18014 7.23500 7.27122 7.30174 7.32940 7.35477 7.36711 7.37920 7.39323 7.42938 7.46539 7.50349 7.53904 7.57771 7.63736 7.66954 7.72214 7.72430 7.77910 7.79658 7.84738 7.89103 7.92917 7.96354 8.05733 8.09810 8.14302 8.16820 8.19658 8.21090 8.26152 8.33293 8.42063 8.48719 8.64301 8.68456 8.93149 10.11422 10.32238 10.35180 10.37392 10.41547 10.45240 10.57737 10.67534 10.68763 10.78150 10.81796 10.85787 10.87506 10.94498 11.15526 11.22917 11.34395 11.46011 11.52587 11.75320 14.30928 14.33452 14.34623 14.43286 14.47520 14.52061 14.55828 14.56226 14.60944 14.64803 14.82872 14.88653 15.08300 15.09041 15.40706 24.21713 24.36711 24.41208 24.44857 24.48026 24.54868 25.19802 36.04404 36.13588 36.19228 36.25738 50.27980 50.28996 50.43676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.798231 -0.546603 -0.504923 -0.811995 -0.892641 -0.316704 0.219892 -0.090599 -0.185237 0.042668 0.129534 0.074840 1.371462 -0.163296 0.122216 0.145037 0.148611 0.148026 0.150310 0.180636 0.151541 0.156477 0.155538 0.278969 0.319287 0.175661 0.177691 0.161830 -0.00000 -4.8195 8.4338 1.2589 9.7950 -107.0914 -84.4863 -81.3667 31.9136 -0.3171 0.3743 -16.1099 6.4952 9.6148 31.9136 -0.3171 0.3743 -41.8183 72.8125 -0.8760 -6.0623 32.6309 18.6329 -3.2491 0.2723 1.7124 -8.4427 -3760.8706 -1081.5695 -255.0051 343.3639 -4.6514 151.8918 2.0943 -2.4259 3.2117 -819.1648 -595.4363 -218.1862 -9.0579 -2.0594 -3.0559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 VALENTIN 2023-05-15T00:00:00.000 0 Single Point Dinotefuran_R/ CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-720.046684 RMSD=5.769e-09 Dipole=-2.6291271,2.7841441,-0.432126 Quadrupole=-22.3572662,13.4300499,8.9272163,15.9956175,-4.8427166,-3.5742078 PG=C01 [X(C7H14N4O3)] 0 -3.7841401383 -0.1459613498 -0.072329236 0 3.2463266211 -1.7585311783 0.3817762222 0 3.6265286418 0.0264609938 -0.7933926196 0 -0.1452929338 1.116013207 0.2683613372 0 1.7030071683 1.7887193842 -0.9411406027 0 1.6287743095 -0.299405956 0.2700032182 0 2.8638947907 -0.663374158 -0.0669161449 0 -1.5877888616 -0.9392946829 0.2150706054 0 -2.5084652327 -1.8231171668 1.08079819 0 -2.5824145142 -0.4090507342 -0.8160055923 0 -0.9566158894 0.1821803483 1.0538469918 0 -3.8840527171 -1.1300367865 0.9855322347 0 1.1056055833 0.882917508 -0.1639895162 0 1.0899716083 3.0355337526 -1.3781760172 0 -0.7937590262 -1.5206077748 -0.2564602659 0 -2.1593197987 -1.9053609028 2.1124264788 0 -2.5558900708 -2.8303345649 0.6621968947 0 -2.28047081 0.5217627296 -1.3008938412 0 -2.7720383072 -1.1623976771 -1.5925861457 0 -0.3397929949 -0.2485300355 1.8416874081 0 -1.7363645848 0.7813136793 1.528331661 0 -4.6824015661 -1.8401164941 0.7461478472 0 -4.1554325145 -0.597480658 1.9004427513 0 -0.6056948581 1.9537335858 -0.0544755883 0 2.6494833334 1.562003971 -1.2219830242 0 0.8482764205 3.6805337163 -0.5276967236 0 0.181966144 2.8499731856 -1.9603668204 0 1.805511816 3.5550031086 -2.0128511408