Gaussian 16 GINC-DEPAZ02 VALENTIN Optimization Dinotefuran_R/ CONF13 water 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=Water) 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:-3.8485,-.792,-.4946;3.1999,-1.8029,.261;3.5638,-.0582,-.9131;-.0344,1.1702,.4088;1.6959,1.7513,-.9719;1.6553,-.3124,.2489;2.8374,-.7125,-.1587;-1.6531,-.7129,.3735;-2.5281,-1.6381,1.2428;-2.6796,.0041,-.5192;-.8283,.2541,1.2085;-3.9525,-1.2758,.8328;1.1468,.8764,-.1407;1.0855,3.0028,-1.3582;-.9761,-1.3085,-.2419;-2.3657,-1.4857,2.311;-2.3126,-2.6844,1.0273;-2.8942,1.0093,-.1254;-2.3554,.1144,-1.5547;-.1752,-.2855,1.8893;-1.4901,.8679,1.8213;-4.6408,-2.1214,.8432;-4.3597,-.5,1.4944;-.5124,1.9953,.0799;2.602,1.505,-1.3393;1.76,3.5059,-2.0431;.9227,3.6588,-.5022;.1356,2.8498,-1.8729; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5089147/Gau-17213.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5089147/" chk=/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/water/CONF13/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dinotefuran_R/ CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1.4145 1.4167 1.2233 1.2348 1.4522 1.3355 1.0087 1.3258 1.445 1.0083 1.3129 1.3505 1.5418 1.5377 1.5207 1.0917 1.5258 1.0913 1.0898 1.1007 1.0906 1.0869 1.0909 1.0904 1.0979 1.085 1.0906 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 105.6124 124.8447 115.8785 117.7039 124.3413 116.0703 119.5871 121.1766 120.5009 115.5877 123.9113 103.1947 112.3216 110.0209 112.5988 109.9479 108.6671 103.6412 112.5623 110.6327 111.6467 111.0675 107.3438 106.2088 110.2857 108.6004 110.3834 113.5718 107.7741 113.2849 109.2449 106.6218 110.7406 109.7042 106.9757 105.3268 108.6728 110.5177 113.7419 110.6137 107.9461 118.6296 114.0752 127.29 107.9224 111.9721 111.8656 108.0181 107.9637 108.9431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37.9443 -81.6695 160.44 -40.6883 -162.9159 78.8064 -179.8865 -81.4568 42.5023 157.7767 83.8558 -152.1851 -36.9107 172.4596 -8.3147 7.3907 -173.3836 -1.6448 179.2438 177.9474 -1.1639 -179.9679 61.2785 -61.3439 0.4532 -118.3004 119.0772 179.7191 -0.1724 -176.8907 2.255 -4.1577 -124.9471 114.9617 117.3709 -3.4184 -123.5096 -121.4406 117.77 -2.3212 -19.6964 99.8537 -138.9871 -141.0376 -21.4875 99.6718 97.638 -142.8119 -21.6527 -177.7848 59.0767 -58.7782 -61.7979 175.0636 57.2087 60.2534 -62.8851 179.2601 26.7107 145.6061 -92.7202 148.1166 -92.9881 28.6857 -92.1096 26.7858 148.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 616 406 954.9329049860 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= 7.03D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 Berny optimization. local minimum Step number 24 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00151 0.00337 0.00471 0.00503 0.01057 0.01240 0.01978 0.02219 0.02429 0.02635 0.02801 0.03598 0.03914 0.04302 0.04588 0.04821 0.04954 0.05219 0.05468 0.05570 0.05884 0.06019 0.06871 0.07416 0.07751 0.07779 0.08176 0.09652 0.10673 0.11246 0.11319 0.11616 0.13000 0.13790 0.15405 0.15596 0.15803 0.16052 0.16071 0.18471 0.20388 0.21234 0.22318 0.22536 0.23797 0.25901 0.26767 0.27426 0.27636 0.29870 0.31173 0.33255 0.33770 0.34205 0.34622 0.34674 0.34691 0.34716 0.34755 0.34799 0.34907 0.35024 0.35336 0.35666 0.36790 0.38518 0.39380 0.39797 0.41006 0.46353 0.46463 0.52675 0.60020 0.64050 0.77467 0.91182 1.20766 -1.53124138e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.71773 2.72047 2.36400 2.38226 2.77532 2.53988 1.90975 2.51769 2.75705 1.91332 2.50144 2.58749 2.93366 2.92489 2.89181 2.06155 2.89083 2.06438 2.06195 2.07661 2.05965 2.05573 2.06295 2.06025 2.07529 2.05487 2.06572 2.06635 1.83782 2.18050 2.01173 2.03415 2.16793 2.01753 2.09750 2.10845 2.09023 2.02258 2.17038 1.80673 1.95452 1.92462 1.96722 1.91787 1.89210 1.80867 1.96112 1.92794 1.95262 1.92659 1.88684 1.85618 1.90491 1.88191 1.93220 1.98716 1.89917 1.97174 1.90360 1.85368 1.92883 1.91901 1.88362 1.82637 1.88463 1.90959 1.99540 1.94033 1.90415 2.07928 1.99139 2.21230 1.88195 1.94068 1.93895 1.89876 1.89667 1.90581 0.62538 -1.45969 2.76316 -0.73306 -2.86536 1.34739 3.14015 -1.32164 0.83061 2.85652 1.45035 -2.68058 -0.65467 2.91700 -0.24557 0.14925 -3.01332 -0.02395 3.14154 3.09465 -0.02304 -3.11766 1.08539 -1.04109 0.04792 -2.03221 2.12450 -3.13872 0.00149 -3.11932 -0.00059 -0.16231 -2.27336 1.90123 1.96159 -0.14946 -2.25806 -2.21307 1.95907 -0.14953 -0.26698 1.80021 -2.33680 -2.38234 -0.31515 1.83102 1.78849 -2.42750 -0.28133 -3.05713 1.08783 -0.98977 -1.02819 3.11676 1.03917 1.09879 -1.03944 -3.11703 0.54022 2.59837 -1.51939 2.65699 -1.56805 0.59738 -1.52426 0.53389 2.69932 -0.00001 -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 0.00002 0.00028 0.00004 -0.00010 0.00005 0.00001 0.00006 -0.00007 0.00005 0.00001 -0.00007 0.00009 0.00019 -0.00042 -0.00015 0.00005 0.00016 -0.00000 -0.00003 0.00007 -0.00002 -0.00007 0.00001 -0.00002 -0.00005 -0.00001 0.00000 -0.00004 -0.00046 -0.00004 -0.00031 -0.00016 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 -0.00000 0.00004 -0.00002 0.00038 -0.00028 0.00023 -0.00030 -0.00004 0.00029 -0.00011 -0.00004 -0.00032 0.00031 -0.00011 -0.00038 -0.00004 0.00007 -0.00004 0.00023 0.00015 -0.00022 -0.00007 0.00012 0.00010 0.00007 0.00000 0.00029 -0.00007 -0.00027 0.00004 -0.00004 0.00004 0.00001 0.00009 -0.00007 -0.00002 0.00005 -0.00013 0.00007 -0.00002 0.00004 0.00310 0.00339 0.00319 0.00016 -0.00000 0.00015 0.00041 -0.00229 -0.00236 -0.00233 -0.00395 -0.00402 -0.00399 -0.00098 0.00015 0.00072 0.00185 0.00144 0.00015 -0.00362 -0.00491 -0.00084 -0.00095 -0.00095 0.00444 0.00433 0.00433 0.00132 0.00171 0.00349 0.00473 0.00485 0.00511 0.00535 0.00532 0.00558 0.00582 0.00534 0.00560 0.00584 -0.00501 -0.00530 -0.00497 -0.00559 -0.00588 -0.00555 -0.00549 -0.00578 -0.00545 -0.00117 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0.00080 0.00081 -0.00494 -0.00482 -0.00480 -0.00147 -0.00189 -0.00354 -0.00485 -0.00528 -0.00557 -0.00583 -0.00577 -0.00606 -0.00632 -0.00580 -0.00609 -0.00635 0.00541 0.00572 0.00538 0.00602 0.00632 0.00598 0.00592 0.00622 0.00588 0.00119 0.00105 0.00116 0.00078 0.00063 0.00074 0.00105 0.00090 0.00101 0.00355 0.00342 0.00338 0.00369 0.00356 0.00352 0.00385 0.00371 0.00368 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00022 -0.00024 -0.00022 -0.00007 -0.00006 -0.00007 -0.00003 -0.00004 -0.00006 -0.00006 -0.00027 -0.00029 -0.00029 -0.00000 -0.00007 0.00023 0.00016 -0.00008 -0.00001 0.00024 0.00032 -0.00017 -0.00015 -0.00014 -0.00050 -0.00049 -0.00048 -0.00015 -0.00018 -0.00005 -0.00012 -0.00043 -0.00046 -0.00047 -0.00045 -0.00048 -0.00050 -0.00046 -0.00049 -0.00051 0.00040 0.00042 0.00040 0.00043 0.00044 0.00043 0.00043 0.00044 0.00043 0.00002 0.00004 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 0.00032 0.00030 0.00031 0.00034 0.00032 0.00033 0.00036 0.00034 0.00035 2.71773 2.72045 2.36403 2.38227 2.77532 2.53990 1.90976 2.51770 2.75705 1.91333 2.50142 2.58748 2.93365 2.92493 2.89182 2.06155 2.89080 2.06438 2.06196 2.07660 2.05965 2.05573 2.06295 2.06025 2.07530 2.05487 2.06572 2.06635 1.83784 2.18047 2.01172 2.03412 2.16794 2.01753 2.09750 2.10845 2.09021 2.02259 2.17038 1.80672 1.95450 1.92464 1.96721 1.91790 1.89209 1.80864 1.96113 1.92793 1.95265 1.92657 1.88685 1.85621 1.90490 1.88190 1.93221 1.98715 1.89916 1.97175 1.90359 1.85368 1.92881 1.91903 1.88362 1.82633 1.88463 1.90961 1.99541 1.94033 1.90414 2.07927 1.99139 2.21230 1.88195 1.94067 1.93896 1.89875 1.89669 1.90580 0.62517 -1.45993 2.76294 -0.73313 -2.86542 1.34732 3.14012 -1.32168 0.83055 2.85646 1.45008 -2.68087 -0.65496 2.91700 -0.24564 0.14947 -3.01316 -0.02403 3.14154 3.09489 -0.02273 -3.11783 1.08524 -1.04123 0.04742 -2.03270 2.12402 -3.13886 0.00131 -3.11936 -0.00071 -0.16274 -2.27382 1.90075 1.96114 -0.14994 -2.25855 -2.21353 1.95858 -0.15004 -0.26658 1.80063 -2.33640 -2.38191 -0.31470 1.83145 1.78892 -2.42706 -0.28090 -3.05710 1.08787 -0.98973 -1.02820 3.11678 1.03918 1.09880 -1.03940 -3.11700 0.54054 2.59867 -1.51908 2.65733 -1.56773 0.59771 -1.52390 0.53423 2.69967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001071 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.786272e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 1.4382 1.4396 1.251 1.2606 1.4686 1.344 1.0106 1.3323 1.459 1.0125 1.3237 1.3692 1.5524 1.5478 1.5303 1.0909 1.5298 1.0924 1.0911 1.0989 1.0899 1.0878 1.0917 1.0902 1.0982 1.0874 1.0931 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 105.2994 124.9334 115.2638 116.5483 124.2134 115.5959 120.1777 120.8051 119.7613 115.8852 124.3534 103.5182 111.9855 110.2728 112.7134 109.8858 108.4094 103.6293 112.3639 110.4629 111.8767 110.3856 108.1081 106.3511 109.1434 107.8257 110.7067 113.856 108.8147 112.9727 109.0683 106.208 110.5136 109.9511 107.9234 104.6431 107.9811 109.4117 114.3281 111.1725 109.0995 119.1337 114.0981 126.7557 107.8276 111.1927 111.0939 108.791 108.6711 109.1948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35.8319 -83.6338 158.3172 -42.0012 -164.1728 77.1997 179.9176 -75.7245 47.5906 163.6667 83.0991 -153.5858 -37.5097 167.1316 -14.0702 8.5512 -172.6506 -1.3721 179.9972 177.3104 -1.3203 -178.6288 62.1883 -59.6498 2.7456 -116.4373 121.7247 -179.8351 0.0854 -178.7236 -0.0339 -9.2998 -130.2538 108.9323 112.3907 -8.5632 -129.3771 -126.7995 112.2466 -8.5674 -15.2969 103.1445 -133.8889 -136.498 -18.0567 104.9099 102.473 -139.0856 -16.1191 -175.1604 62.328 -56.7094 -58.9112 178.5772 59.5398 62.9561 -59.5555 -178.5929 30.9522 148.8755 -87.0547 152.2343 -89.8425 34.2273 -87.3335 30.5898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0247124223 PCM SMD-Coulomb. 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49.89652 49.92073 50.00126 1-A. -4.7043 10.3956 3.5248 11.9425 -108.8282 -83.6946 -84.9072 29.0674 -6.9881 0.0884 -16.3515 8.7821 7.5695 29.0674 -6.9881 0.0884 -38.4909 78.8708 2.5962 -17.8074 47.4277 48.6737 10.1417 1.1186 2.5401 -13.4811 -3820.9649 -1065.6578 -287.2294 321.2194 -86.5982 162.0851 0.3132 -20.0915 2.0364 -796.8789 -665.8908 -218.1483 -9.3934 2.7310 2.3795 0 0 0 0 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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3.510824 2.845242 1.323703 0.000000 2.391081 4.991758 5.377126 2.500590 4.329451 3.331104 4.497127 0.000000 2.350767 5.901603 6.679437 3.871312 5.841995 4.548485 5.662934 1.552425 0.000000 1.438162 6.154648 6.115989 3.028046 4.600301 4.360598 5.475881 1.547786 2.434955 0.000000 3.632154 4.699529 4.950126 1.468637 3.683144 2.760872 4.077792 1.530279 2.555489 2.562516 0.000000 1.439613 7.264349 7.788606 4.608594 6.582402 5.736868 6.891821 2.422684 1.529760 2.287662 3.465559 0.000000 5.235520 3.450702 2.739636 1.344048 1.332306 1.369242 2.341669 3.236319 4.675753 3.854869 2.494792 5.580131 0.000000 6.176787 5.548356 3.982996 2.807333 1.458970 3.760195 4.304020 4.903258 6.415614 4.763925 4.250466 6.864536 2.467698 0.000000 2.994675 4.199681 4.684556 2.760382 4.091197 2.824395 3.794549 1.090926 2.184893 2.175879 2.141564 3.213771 3.023144 4.902973 0.000000 3.280244 6.028140 6.956891 4.038472 6.163124 4.714783 5.864048 2.212227 1.092422 3.267799 2.579838 2.186075 4.917085 6.765643 2.890454 0.000000 2.832605 5.777050 6.786833 4.579524 6.324556 4.787707 5.729461 2.187461 1.091138 3.094883 3.344125 2.166476 5.152615 7.046807 2.316926 1.767747 0.000000 2.076631 6.667828 6.427360 2.851046 4.533742 4.672288 5.865809 2.192258 3.054018 1.098892 2.583978 2.726093 3.907238 4.415796 3.004484 3.635840 3.920360 0.000000 2.053268 6.055990 5.774392 3.282164 4.301961 4.361329 5.307338 2.224435 3.299629 1.089918 3.219311 3.211259 3.794992 4.434128 2.376821 4.211616 3.730402 1.779894 0.000000 4.433439 4.151320 4.790036 2.093845 4.036570 2.515935 3.752858 2.166075 2.821610 3.504388 1.087844 4.038478 2.733171 4.847377 2.475952 2.551226 3.413284 3.647049 4.130822 0.000000 3.690735 5.716227 5.904120 2.060011 4.364290 3.758222 5.080758 2.161835 2.770141 2.803226 1.091664 3.339037 3.316124 4.647941 3.049331 2.574320 3.756518 2.465681 3.652754 1.762404 0.000000 2.056729 7.992803 8.659184 5.667679 7.595509 6.636141 7.729371 3.365533 2.214254 3.227137 4.487584 1.090237 6.582711 7.907467 3.992299 2.775208 2.418356 3.733582 4.011998 4.952361 4.376414 0.000000 2.080724 7.789199 8.208058 4.636074 6.753195 6.091088 7.333434 2.901791 2.181683 2.670332 3.515122 1.098197 5.782240 6.878846 3.882679 2.409292 3.050897 2.656992 3.700820 4.141794 3.046296 1.782747 0.000000 4.353732 5.366194 4.698457 1.010596 2.462880 3.188415 4.333411 2.957515 4.312879 2.979253 2.108333 4.737372 2.010460 2.385784 3.379172 4.544473 5.123841 2.489610 3.176974 2.943138 2.296673 5.820086 4.627913 0.000000 6.794514 3.739833 1.872252 3.198419 1.012487 2.595707 2.514792 5.042003 6.532966 5.400259 4.477279 7.368863 1.991410 2.153797 4.623932 6.866238 6.894193 5.447990 5.007163 4.677920 5.248398 8.344351 7.622896 3.464829 0.000000 7.087150 6.009280 4.158959 3.860061 2.069398 4.484248 4.763382 5.894128 7.426883 5.697382 5.307447 7.863425 3.320012 1.087388 5.794855 7.814860 8.004417 5.385212 5.237280 5.859459 5.734529 8.886909 7.910451 3.470691 2.306839 0.000000 6.485039 6.013291 4.597577 2.846780 2.115805 4.129745 4.802955 5.169314 6.591474 5.090198 4.251302 7.016690 2.825210 1.093134 5.350529 6.790061 7.336969 4.553736 4.969593 4.813431 4.433387 8.093565 6.868566 2.307330 2.860676 1.772887 0.000000 5.404505 6.009195 4.605958 2.831213 2.114845 4.117123 4.800798 4.501996 5.994428 4.051772 4.115720 6.239059 2.808425 1.093464 4.580779 6.468354 6.643613 3.672965 3.631295 4.904744 4.452919 7.251897 6.267207 2.197778 2.884873 1.771827 1.782300 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:-3.694,.3883,-1.0873;2.7992,-2.5599,-.194;3.6096,-.6085,-.699;.1781,.8671,.9199;2.1508,1.4785,-.1096;1.5698,-.8282,.3088;2.6871,-1.314,-.2086;-1.7231,-.453,-.0267;-2.9503,-1.3352,.3279;-2.3496,.7668,-.7444;-.9219,-.0598,1.2164;-4.1455,-.4378,.0019;1.341,.5214,.3415;1.8501,2.9047,-.0464;-1.0598,-.9852,-.71;-2.9493,-1.6473,1.3748;-2.9677,-2.232,-.2934;-2.38,1.6379,-.0753;-1.8372,1.048,-1.6644;-.5194,-.944,1.7059;-1.5692,.4538,1.9297;-5.0339,-.9759,-.3297;-4.4091,.1982,.8574;-.0828,1.8417,.8625;3.0306,1.1605,-.4968;2.6762,3.4399,-.5083;1.7472,3.2414,.9885;.9324,3.138,-.5933; 1.0985430 0.3563554 0.2954142 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= 7.72D-06 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 -1.85079544e+00 4.08994340e+00 1.38674946e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.009799507 -0.001695934 -0.010491440 0.012156508 -0.032337097 0.011307611 0.019060175 0.015896460 -0.019338725 -0.004122109 0.005534246 0.001445864 0.005497042 0.001206841 -0.004382622 -0.009244768 -0.004768648 0.007884902 -0.013627474 0.008475017 0.002871001 0.003363729 -0.001374429 -0.001230004 0.001422146 -0.004237888 0.003749167 0.009781607 0.009569654 -0.005372438 -0.002099449 -0.001830261 0.007534906 -0.005710655 -0.006391745 0.012468386 -0.002783605 0.004064458 -0.000602770 -0.001949764 0.006845220 -0.002954839 0.000028517 0.000486873 -0.000259645 0.000099107 0.000830326 0.000860526 -0.000258165 -0.000950430 -0.000835687 -0.001342761 -0.000343476 0.000880205 -0.000696572 -0.000749115 -0.000465544 0.000765320 -0.000839402 -0.000224251 -0.001116116 0.000700320 0.000206143 -0.000396887 -0.000333197 -0.001135690 -0.000112349 0.002136247 -0.000899354 -0.000268974 0.000985456 -0.000916918 0.002161340 -0.001061736 -0.000584111 0.001422992 0.000802682 -0.001309030 -0.000344358 0.000410253 0.002164944 -0.001884969 -0.001030694 -0.000370590 0.032337097 0.006671681 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -719.998816493313 -719.998874145271 -0.000057651957 -719.998874766828 -0.000000621557 -719.998874890328 -0.000000123500 -719.998874929795 -0.000000039466 -719.998874935983 -0.000000006188 -719.998874936343 -0.000000000360 -719.998874936467 -0.000000000124 -719.998874936463 0.000000000005 -719.998874936 9 7.171576384738e+02 -3.581798046638e+03 1.194793611379e+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) PT50615.400S 2023-05-15T17:17:28.000 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 -0.268620 -0.221129 -0.177098 -0.235169 -0.412448 0.034771 -0.310140 0.315463 -0.366789 -0.419493 -0.441410 -0.258968 0.229065 -0.340001 0.179780 0.170138 0.174253 0.164495 0.182384 0.195104 0.194598 0.173603 0.158839 0.332921 0.366512 0.190964 0.194804 0.193573 -0.00000 -19.15236 -19.14613 -19.12986 -14.57169 -14.35942 -14.35750 -14.35164 -10.31625 -10.21043 -10.20969 -10.20750 -10.20635 -10.17536 -10.16428 -1.23400 -1.04498 -1.03980 -1.02638 -0.94301 -0.92859 -0.80019 -0.75304 -0.73736 -0.69594 -0.68949 -0.61276 -0.59778 -0.57784 -0.56973 -0.55219 -0.54762 -0.51807 -0.50675 -0.49055 -0.48621 -0.47162 -0.45654 -0.45160 -0.42884 -0.40962 -0.40390 -0.39769 -0.38499 -0.35397 -0.35161 -0.34845 -0.33279 -0.32727 -0.32182 -0.32065 -0.28354 -0.27707 -0.26933 -0.26590 -0.07818 0.00500 0.01552 0.01859 0.02517 0.03125 0.03887 0.03945 0.04837 0.05331 0.05585 0.06031 0.06676 0.07133 0.07728 0.09059 0.09498 0.09777 0.10182 0.10513 0.10928 0.11084 0.12009 0.12227 0.13208 0.13481 0.14219 0.14535 0.14953 0.15118 0.15767 0.16598 0.16920 0.17310 0.17800 0.18042 0.18366 0.18774 0.19311 0.19674 0.20068 0.20788 0.21258 0.21883 0.22422 0.22710 0.22977 0.23683 0.24081 0.24368 0.24869 0.25046 0.25723 0.25982 0.26343 0.26447 0.26877 0.27431 0.27974 0.28410 0.29015 0.29546 0.29784 0.30429 0.30588 0.31115 0.31431 0.31954 0.32567 0.32697 0.33282 0.33315 0.34311 0.34862 0.35842 0.36631 0.36884 0.37434 0.38302 0.38579 0.39751 0.40834 0.43261 0.44928 0.46284 0.47190 0.48478 0.49419 0.50030 0.50409 0.51372 0.52775 0.53587 0.54391 0.56294 0.57334 0.58309 0.60228 0.62275 0.62594 0.63404 0.64541 0.65580 0.65734 0.67182 0.67587 0.67731 0.68439 0.69973 0.70854 0.71097 0.72301 0.72657 0.73169 0.73990 0.74902 0.76031 0.76610 0.77851 0.79037 0.80658 0.81542 0.83885 0.85529 0.86779 0.88099 0.90869 0.91218 0.91635 0.92543 0.93559 0.95659 0.97224 0.98727 1.00731 1.02827 1.04218 1.05046 1.05500 1.06834 1.08134 1.10289 1.11440 1.13071 1.13364 1.17034 1.18010 1.18643 1.19870 1.20056 1.21261 1.21626 1.24160 1.26183 1.27352 1.28702 1.31231 1.33012 1.34535 1.37412 1.41137 1.41866 1.44052 1.45480 1.46039 1.48178 1.49528 1.50214 1.52769 1.54705 1.56332 1.56795 1.57090 1.58181 1.59151 1.59713 1.60460 1.62390 1.63692 1.64906 1.64994 1.66624 1.67308 1.68703 1.70063 1.70780 1.71190 1.73307 1.74017 1.75214 1.75853 1.77100 1.78028 1.78914 1.80153 1.80362 1.81915 1.84421 1.85391 1.85991 1.89727 1.90487 1.91705 1.95293 1.97880 2.01032 2.01370 2.04293 2.06666 2.07933 2.09353 2.11170 2.12694 2.13069 2.14126 2.17140 2.18612 2.20275 2.21643 2.23452 2.24662 2.26099 2.28628 2.29044 2.32072 2.34049 2.36063 2.36883 2.42041 2.43699 2.46377 2.47416 2.49500 2.50299 2.51243 2.52466 2.53732 2.54689 2.55370 2.56751 2.59788 2.61696 2.63166 2.65016 2.66053 2.66300 2.67861 2.68567 2.71365 2.72252 2.73058 2.74895 2.77221 2.77682 2.79065 2.79524 2.81024 2.81945 2.86052 2.86170 2.87494 2.88161 2.90516 2.91719 2.92765 2.94878 2.96654 2.98209 3.00202 3.01607 3.05781 3.07443 3.10611 3.12396 3.14128 3.18061 3.19300 3.22547 3.29381 3.30747 3.30868 3.31173 3.37260 3.41920 3.45536 3.51781 3.56002 3.59374 3.67684 3.68914 3.73412 3.74829 3.76610 3.78158 3.79845 3.84029 3.86543 3.90138 3.93833 3.95468 3.96848 3.99376 4.02730 4.11839 4.14070 4.21025 4.27160 4.41909 4.43740 4.47836 4.75237 4.84185 4.85181 4.97720 5.02551 5.04246 5.08112 5.16900 5.17865 5.24056 5.39717 5.62243 5.87030 6.17410 23.81880 23.84434 23.85631 23.89343 23.91244 23.93388 23.94532 35.31473 35.50277 35.64612 35.68739 49.88242 49.92056 49.97029 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 -0.288759 -0.230204 -0.189737 -0.201666 -0.387661 0.018711 -0.286719 0.299810 -0.325130 -0.412595 -0.482939 -0.264877 0.189608 -0.336373 0.183755 0.170975 0.174553 0.168244 0.185140 0.200702 0.197437 0.178084 0.163433 0.323581 0.366492 0.192518 0.197798 0.195819 -0.00000 -2.10376539e+00 4.14873716e+00 1.49482199e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3472 10.5450 3.7995 12.4188 -110.4037 -83.5755 -85.7228 29.7149 -7.0433 0.1887 -17.1697 9.6585 7.5112 29.7149 -7.0433 0.1887 -49.8790 81.3462 3.2063 -19.2564 49.0958 53.5406 8.9998 1.7308 2.4935 -14.2114 -3781.7251 -1062.8977 -315.7330 323.6208 -79.5013 167.9586 0.6293 -22.8697 1.4472 -800.4348 -673.2726 -223.0881 -10.0946 0.1378 5.9438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -719.9988749 6.679E-9 7.795E-6 -22.7527167,13.4724197,9.280297,12.3909852,-8.0370088,-5.2510262 C01 [X(C7H14N4O3)] -2.9317484 3.8969743 0.301304 0.000011311 -0.000010880 0.000008679 0.000014915 0.000003847 -0.000000864 0.000008062 0.000020759 -0.000009618 -0.000004585 0.000006073 0.000006349 -0.000005879 0.000015297 -0.000000290 0.000002367 0.000011875 -0.000005415 -0.000013007 0.000019553 0.000007765 0.000006436 -0.000005700 0.000002932 0.000010459 -0.000010826 0.000000375 -0.000011903 -0.000010411 -0.000001867 -0.000000179 -0.000002256 -0.000000877 0.000004345 -0.000007575 -0.000011334 0.000000655 -0.000000389 0.000001583 -0.000009231 0.000004776 0.000000963 0.000006340 -0.000000868 -0.000000539 0.000007233 -0.000008224 -0.000001231 0.000011444 -0.000007717 -0.000001366 -0.000003160 -0.000006932 0.000001301 0.000001049 -0.000005433 0.000000610 0.000003523 -0.000000502 -0.000001505 -0.000001031 -0.000004404 0.000001536 0.000009020 -0.000016220 -0.000000004 0.000002444 -0.000014183 0.000002426 -0.000007666 -0.000001267 -0.000002999 -0.000005344 0.000011105 -0.000001781 -0.000012378 0.000010559 0.000001898 -0.000014109 0.000006364 0.000002161 -0.000011131 0.000003579 0.000001112 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:-3.8071,-.7674,-.5425;3.2618,-1.8104,.2289;3.5242,-.0683,-1.0424;-.0229,1.1873,.5113;1.6495,1.7515,-.9752;1.689,-.299,.3004;2.8461,-.7091,-.1947;-1.6111,-.7412,.4031;-2.5511,-1.6535,1.2361;-2.5739,-.0283,-.5769;-.8337,.2382,1.2852;-3.9525,-1.2003,.8228;1.1388,.8906,-.0959;1.0135,3.0075,-1.3578;-.8945,-1.3458,-.1547;-2.3892,-1.5461,2.3111;-2.3975,-2.7012,.9731;-2.7636,1.0045,-.2528;-2.2221,-.014,-1.6084;-.1882,-.3003,1.9756;-1.5279,.8403,1.8745;-4.7051,-1.9888,.8475;-4.2946,-.3577,1.4384;-.5192,1.9971,.166;2.5464,1.4946,-1.3686;1.6428,3.4853,-2.1048;.9146,3.6778,-.4999;.0257,2.832,-1.7926; Gaussian 16 GINC-DEPAZ02 VALENTIN Optimization Dinotefuran_R/ CONF13 water 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:-3.8071,-.7674,-.5425;3.2618,-1.8104,.2289;3.5242,-.0683,-1.0424;-.0229,1.1873,.5113;1.6495,1.7515,-.9752;1.689,-.299,.3004;2.8461,-.7091,-.1947;-1.6111,-.7412,.4031;-2.5511,-1.6535,1.2361;-2.5739,-.0283,-.5769;-.8337,.2382,1.2852;-3.9525,-1.2003,.8228;1.1388,.8906,-.0959;1.0135,3.0075,-1.3578;-.8945,-1.3458,-.1547;-2.3892,-1.5461,2.3111;-2.3975,-2.7012,.9731;-2.7636,1.0045,-.2528;-2.2221,-.014,-1.6084;-.1882,-.3003,1.9756;-1.5279,.8403,1.8745;-4.7051,-1.9888,.8475;-4.2946,-.3577,1.4384;-.5192,1.9971,.166;2.5464,1.4946,-1.3686;1.6428,3.4853,-2.1048;.9146,3.6778,-.4999;.0257,2.832,-1.7926; Optimization Dinotefuran_R/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/water/CONF13/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 1.4382 1.4396 1.251 1.2606 1.4686 1.344 1.0106 1.3323 1.459 1.0125 1.3237 1.3692 1.5524 1.5478 1.5303 1.0909 1.5298 1.0924 1.0911 1.0989 1.0899 1.0878 1.0917 1.0902 1.0982 1.0874 1.0931 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 105.2994 124.9334 115.2638 116.5483 124.2134 115.5959 120.1777 120.8051 119.7613 115.8852 124.3534 103.5182 111.9855 110.2728 112.7134 109.8858 108.4094 103.6293 112.3639 110.4629 111.8767 110.3856 108.1081 106.3511 109.1434 107.8257 110.7067 113.856 108.8147 112.9727 109.0683 106.208 110.5136 109.9511 107.9234 104.6431 107.9811 109.4117 114.3281 111.1725 109.0995 119.1337 114.0981 126.7557 107.8276 111.1927 111.0939 108.791 108.6711 109.1948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 35.8319 -83.6338 158.3172 -42.0012 -164.1728 77.1997 179.9176 -75.7245 47.5906 163.6667 83.0991 -153.5858 -37.5097 167.1316 -14.0702 8.5512 -172.6506 -1.3721 179.9972 177.3104 -1.3203 -178.6288 62.1883 -59.6498 2.7456 -116.4373 121.7247 -179.8351 0.0854 -178.7236 -0.0339 -9.2998 -130.2538 108.9323 112.3907 -8.5632 -129.3771 -126.7995 112.2466 -8.5674 -15.2969 103.1445 -133.8889 -136.498 -18.0567 104.9099 102.473 -139.0856 -16.1191 -175.1604 62.328 -56.7094 -58.9112 178.5772 59.5398 62.9561 -59.5555 -178.5929 30.9522 148.8755 -87.0547 152.2343 -89.8425 34.2273 -87.3335 30.5898 154.6596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00145 0.00316 0.00426 0.00443 0.00460 0.00589 0.00745 0.01029 0.01635 0.02346 0.03136 0.03397 0.03756 0.04006 0.04241 0.04483 0.04618 0.04711 0.04837 0.05221 0.05443 0.05870 0.06072 0.06162 0.06375 0.07837 0.07942 0.08399 0.09336 0.09610 0.10194 0.10409 0.11280 0.11662 0.12418 0.12927 0.13838 0.17433 0.18153 0.19893 0.20017 0.20203 0.21703 0.21813 0.22127 0.23551 0.24095 0.25650 0.27376 0.27848 0.28225 0.29533 0.30912 0.31416 0.32336 0.32663 0.33106 0.33229 0.33251 0.33436 0.33605 0.33957 0.34353 0.34389 0.34790 0.35038 0.35390 0.36309 0.38225 0.41763 0.44984 0.46477 0.49244 0.52851 0.62057 0.66350 1.12286 Angle between quadratic step and forces= 79.54 degrees. 1 2 0.00020771 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.71773 2.72047 2.36400 2.38226 2.77532 2.53988 1.90975 2.51769 2.75705 1.91332 2.50144 2.58749 2.93366 2.92489 2.89181 2.06155 2.89083 2.06438 2.06195 2.07661 2.05965 2.05573 2.06295 2.06025 2.07529 2.05487 2.06572 2.06635 1.83782 2.18050 2.01173 2.03415 2.16793 2.01753 2.09750 2.10845 2.09023 2.02258 2.17038 1.80673 1.95452 1.92462 1.96722 1.91787 1.89210 1.80867 1.96112 1.92794 1.95262 1.92659 1.88684 1.85618 1.90491 1.88191 1.93220 1.98716 1.89917 1.97174 1.90360 1.85368 1.92883 1.91901 1.88362 1.82637 1.88463 1.90959 1.99540 1.94033 1.90415 2.07928 1.99139 2.21230 1.88195 1.94068 1.93895 1.89876 1.89667 1.90581 0.62538 -1.45969 2.76316 -0.73306 -2.86536 1.34739 3.14015 -1.32164 0.83061 2.85652 1.45035 -2.68058 -0.65467 2.91700 -0.24557 0.14925 -3.01332 -0.02395 3.14154 3.09465 -0.02304 -3.11766 1.08539 -1.04109 0.04792 -2.03221 2.12450 -3.13872 0.00149 -3.11932 -0.00059 -0.16231 -2.27336 1.90123 1.96159 -0.14946 -2.25806 -2.21307 1.95907 -0.14953 -0.26698 1.80021 -2.33680 -2.38234 -0.31515 1.83102 1.78849 -2.42750 -0.28133 -3.05713 1.08783 -0.98977 -1.02819 3.11676 1.03917 1.09879 -1.03944 -3.11703 0.54022 2.59837 -1.51939 2.65699 -1.56805 0.59738 -1.52426 0.53389 2.69932 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 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 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00010 -0.00010 -0.00004 -0.00003 -0.00004 -0.00003 -0.00012 -0.00015 -0.00015 -0.00044 -0.00047 -0.00047 -0.00001 -0.00006 0.00031 0.00026 -0.00008 -0.00002 0.00021 0.00026 -0.00017 -0.00015 -0.00014 -0.00046 -0.00045 -0.00044 -0.00010 -0.00014 0.00000 -0.00005 -0.00019 -0.00020 -0.00022 -0.00020 -0.00020 -0.00022 -0.00020 -0.00021 -0.00023 0.00018 0.00020 0.00018 0.00019 0.00020 0.00018 0.00020 0.00021 0.00019 -0.00001 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00015 0.00014 0.00013 0.00015 0.00015 0.00013 0.00016 0.00016 0.00014 -0.00004 -0.00004 0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 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 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00010 -0.00010 -0.00004 -0.00003 -0.00004 -0.00003 -0.00012 -0.00015 -0.00015 -0.00044 -0.00047 -0.00047 -0.00001 -0.00006 0.00031 0.00026 -0.00008 -0.00002 0.00021 0.00026 -0.00017 -0.00015 -0.00014 -0.00046 -0.00045 -0.00044 -0.00010 -0.00014 0.00000 -0.00005 -0.00019 -0.00020 -0.00022 -0.00020 -0.00020 -0.00022 -0.00020 -0.00021 -0.00023 0.00018 0.00020 0.00018 0.00019 0.00020 0.00018 0.00020 0.00021 0.00019 -0.00001 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00015 0.00014 0.00013 0.00015 0.00015 0.00013 0.00016 0.00016 0.00014 2.71770 2.72043 2.36402 2.38229 2.77533 2.53990 1.90976 2.51770 2.75705 1.91333 2.50141 2.58748 2.93365 2.92493 2.89181 2.06155 2.89084 2.06438 2.06195 2.07661 2.05965 2.05572 2.06295 2.06025 2.07530 2.05487 2.06572 2.06635 1.83784 2.18047 2.01171 2.03411 2.16793 2.01752 2.09751 2.10845 2.09021 2.02260 2.17038 1.80672 1.95452 1.92464 1.96722 1.91788 1.89209 1.80865 1.96113 1.92794 1.95263 1.92658 1.88685 1.85619 1.90492 1.88192 1.93220 1.98714 1.89917 1.97174 1.90358 1.85369 1.92882 1.91903 1.88362 1.82635 1.88463 1.90962 1.99539 1.94032 1.90414 2.07927 1.99140 2.21230 1.88195 1.94067 1.93896 1.89875 1.89668 1.90580 0.62529 -1.45979 2.76306 -0.73310 -2.86539 1.34734 3.14012 -1.32176 0.83046 2.85637 1.44992 -2.68105 -0.65513 2.91699 -0.24563 0.14956 -3.01306 -0.02402 3.14153 3.09486 -0.02278 -3.11783 1.08524 -1.04123 0.04746 -2.03266 2.12406 -3.13882 0.00135 -3.11931 -0.00064 -0.16250 -2.27356 1.90101 1.96139 -0.14966 -2.25828 -2.21327 1.95886 -0.14976 -0.26680 1.80041 -2.33663 -2.38215 -0.31495 1.83121 1.78869 -2.42729 -0.28114 -3.05714 1.08786 -0.98975 -1.02822 3.11678 1.03917 1.09877 -1.03942 -3.11703 0.54037 2.59851 -1.51926 2.65714 -1.56790 0.59751 -1.52410 0.53405 2.69946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000737 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.674129e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 1.4382 1.4396 1.251 1.2606 1.4686 1.344 1.0106 1.3323 1.459 1.0125 1.3237 1.3692 1.5524 1.5478 1.5303 1.0909 1.5298 1.0924 1.0911 1.0989 1.0899 1.0878 1.0917 1.0902 1.0982 1.0874 1.0931 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 105.2994 124.9334 115.2638 116.5483 124.2134 115.5959 120.1777 120.8051 119.7613 115.8852 124.3534 103.5182 111.9855 110.2728 112.7134 109.8858 108.4094 103.6293 112.3639 110.4629 111.8767 110.3856 108.1081 106.3511 109.1434 107.8257 110.7067 113.856 108.8147 112.9727 109.0683 106.208 110.5136 109.9511 107.9234 104.6431 107.9811 109.4117 114.3281 111.1725 109.0995 119.1337 114.0981 126.7557 107.8276 111.1927 111.0939 108.791 108.6711 109.1948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35.8319 -83.6338 158.3172 -42.0012 -164.1728 77.1997 179.9176 -75.7245 47.5906 163.6667 83.0991 -153.5858 -37.5097 167.1316 -14.0702 8.5512 -172.6506 -1.3721 179.9972 177.3104 -1.3203 -178.6288 62.1883 -59.6498 2.7456 -116.4373 121.7247 -179.8351 0.0854 -178.7236 -0.0339 -9.2998 -130.2538 108.9323 112.3907 -8.5632 -129.3771 -126.7995 112.2466 -8.5674 -15.2969 103.1445 -133.8889 -136.498 -18.0567 104.9099 102.473 -139.0856 -16.1191 -175.1604 62.328 -56.7094 -58.9112 178.5772 59.5398 62.9561 -59.5555 -178.5929 30.9522 148.8755 -87.0547 152.2343 -89.8425 34.2273 -87.3335 30.5898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 406 A 392 A 392 616 406 54 54 949.8639014803 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 -0.0250033815 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.186875 0.000000 7.381523 2.172509 0.000000 4.387603 4.455867 4.071019 0.000000 6.025441 4.090932 2.613587 2.307617 0.000000 5.580005 2.182425 2.285760 2.276862 2.415189 0.000000 6.662473 1.250976 1.260640 3.510824 2.845242 1.323703 0.000000 2.391081 4.991758 5.377126 2.500590 4.329451 3.331104 4.497127 0.000000 2.350767 5.901603 6.679437 3.871312 5.841995 4.548485 5.662934 1.552425 0.000000 1.438162 6.154648 6.115989 3.028046 4.600301 4.360598 5.475881 1.547786 2.434955 0.000000 3.632154 4.699529 4.950126 1.468637 3.683144 2.760872 4.077792 1.530279 2.555489 2.562516 0.000000 1.439613 7.264349 7.788606 4.608594 6.582402 5.736868 6.891821 2.422684 1.529760 2.287662 3.465559 0.000000 5.235520 3.450702 2.739636 1.344048 1.332306 1.369242 2.341669 3.236319 4.675753 3.854869 2.494792 5.580131 0.000000 6.176787 5.548356 3.982996 2.807333 1.458970 3.760195 4.304020 4.903258 6.415614 4.763925 4.250466 6.864536 2.467698 0.000000 2.994675 4.199681 4.684556 2.760382 4.091197 2.824395 3.794549 1.090926 2.184893 2.175879 2.141564 3.213771 3.023144 4.902973 0.000000 3.280244 6.028140 6.956891 4.038472 6.163124 4.714783 5.864048 2.212227 1.092422 3.267799 2.579838 2.186075 4.917085 6.765643 2.890454 0.000000 2.832605 5.777050 6.786833 4.579524 6.324556 4.787707 5.729461 2.187461 1.091138 3.094883 3.344125 2.166476 5.152615 7.046807 2.316926 1.767747 0.000000 2.076631 6.667828 6.427360 2.851046 4.533742 4.672288 5.865809 2.192258 3.054018 1.098892 2.583978 2.726093 3.907238 4.415796 3.004484 3.635840 3.920360 0.000000 2.053268 6.055990 5.774392 3.282164 4.301961 4.361329 5.307338 2.224435 3.299629 1.089918 3.219311 3.211259 3.794992 4.434128 2.376821 4.211616 3.730402 1.779894 0.000000 4.433439 4.151320 4.790036 2.093845 4.036570 2.515935 3.752858 2.166075 2.821610 3.504388 1.087844 4.038478 2.733171 4.847377 2.475952 2.551226 3.413284 3.647049 4.130822 0.000000 3.690735 5.716227 5.904120 2.060011 4.364290 3.758222 5.080758 2.161835 2.770141 2.803226 1.091664 3.339037 3.316124 4.647941 3.049331 2.574320 3.756518 2.465681 3.652754 1.762404 0.000000 2.056729 7.992803 8.659184 5.667679 7.595509 6.636141 7.729371 3.365533 2.214254 3.227137 4.487584 1.090237 6.582711 7.907467 3.992299 2.775208 2.418356 3.733582 4.011998 4.952361 4.376414 0.000000 2.080724 7.789199 8.208058 4.636074 6.753195 6.091088 7.333434 2.901791 2.181683 2.670332 3.515122 1.098197 5.782240 6.878846 3.882679 2.409292 3.050897 2.656992 3.700820 4.141794 3.046296 1.782747 0.000000 4.353732 5.366194 4.698457 1.010596 2.462880 3.188415 4.333411 2.957515 4.312879 2.979253 2.108333 4.737372 2.010460 2.385784 3.379172 4.544473 5.123841 2.489610 3.176974 2.943138 2.296673 5.820086 4.627913 0.000000 6.794514 3.739833 1.872252 3.198419 1.012487 2.595707 2.514792 5.042003 6.532966 5.400259 4.477279 7.368863 1.991410 2.153797 4.623932 6.866238 6.894193 5.447990 5.007163 4.677920 5.248398 8.344351 7.622896 3.464829 0.000000 7.087150 6.009280 4.158959 3.860061 2.069398 4.484248 4.763382 5.894128 7.426883 5.697382 5.307447 7.863425 3.320012 1.087388 5.794855 7.814860 8.004417 5.385212 5.237280 5.859459 5.734529 8.886909 7.910451 3.470691 2.306839 0.000000 6.485039 6.013291 4.597577 2.846780 2.115805 4.129745 4.802955 5.169314 6.591474 5.090198 4.251302 7.016690 2.825210 1.093134 5.350529 6.790061 7.336969 4.553736 4.969593 4.813431 4.433387 8.093565 6.868566 2.307330 2.860676 1.772887 0.000000 5.404505 6.009195 4.605958 2.831213 2.114845 4.117123 4.800798 4.501996 5.994428 4.051772 4.115720 6.239059 2.808425 1.093464 4.580779 6.468354 6.643613 3.672965 3.631295 4.904744 4.452919 7.251897 6.267207 2.197778 2.884873 1.771827 1.782300 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:-3.694,.3883,-1.0873;2.7992,-2.5599,-.194;3.6096,-.6085,-.699;.1781,.8671,.9199;2.1508,1.4785,-.1096;1.5698,-.8282,.3088;2.6871,-1.314,-.2086;-1.7231,-.453,-.0267;-2.9503,-1.3352,.3279;-2.3496,.7668,-.7444;-.9219,-.0598,1.2164;-4.1455,-.4378,.0019;1.341,.5214,.3415;1.8501,2.9047,-.0464;-1.0598,-.9852,-.71;-2.9493,-1.6473,1.3748;-2.9677,-2.232,-.2934;-2.38,1.6379,-.0753;-1.8372,1.048,-1.6644;-.5194,-.944,1.7059;-1.5692,.4538,1.9297;-5.0339,-.9759,-.3297;-4.4091,.1982,.8574;-.0828,1.8417,.8625;3.0306,1.1605,-.4968;2.6762,3.4399,-.5083;1.7472,3.2414,.9885;.9324,3.138,-.5933; 1.0985430 0.3563554 0.2954142 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= 7.72D-06 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 -719.998874936463 -719.998874936 1 7.171576371600e+02 -3.581798040235e+03 1.194793606289e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8667 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3000419597. 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= 1.38D+02 6.60D+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= 3.82D+01 1.96D+00. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 3.99D-01 5.54D-02. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.45D-03 5.15D-03. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 3.17D-06 1.95D-04. 71 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 6.24D-09 7.33D-06. 20 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 8.24D-12 1.89D-07. 3 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 9.22D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 514 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.316 -8.806 210.968 -25.764 0.474 144.763 202.162 -6.780 215.738 -29.504 -0.692 149.951 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19278.500S 2023-05-15T17:30:54.000 -19.15236 -19.14613 -19.12986 -14.57169 -14.35942 -14.35750 -14.35164 -10.31625 -10.21043 -10.20969 -10.20749 -10.20635 -10.17536 -10.16428 -1.23400 -1.04498 -1.03980 -1.02638 -0.94301 -0.92859 -0.80019 -0.75304 -0.73736 -0.69594 -0.68949 -0.61276 -0.59778 -0.57784 -0.56973 -0.55219 -0.54762 -0.51807 -0.50675 -0.49055 -0.48621 -0.47162 -0.45654 -0.45160 -0.42884 -0.40962 -0.40390 -0.39769 -0.38499 -0.35397 -0.35161 -0.34845 -0.33279 -0.32727 -0.32182 -0.32065 -0.28354 -0.27707 -0.26933 -0.26590 -0.07818 0.00500 0.01552 0.01859 0.02517 0.03125 0.03887 0.03945 0.04837 0.05331 0.05585 0.06031 0.06676 0.07133 0.07728 0.09059 0.09498 0.09777 0.10182 0.10513 0.10928 0.11084 0.12009 0.12227 0.13208 0.13481 0.14219 0.14535 0.14953 0.15118 0.15767 0.16598 0.16920 0.17310 0.17800 0.18042 0.18366 0.18774 0.19311 0.19674 0.20068 0.20788 0.21258 0.21883 0.22422 0.22710 0.22977 0.23683 0.24081 0.24368 0.24869 0.25046 0.25723 0.25982 0.26343 0.26447 0.26877 0.27431 0.27974 0.28410 0.29015 0.29546 0.29784 0.30429 0.30588 0.31115 0.31431 0.31954 0.32567 0.32697 0.33282 0.33315 0.34311 0.34862 0.35842 0.36631 0.36884 0.37434 0.38302 0.38579 0.39751 0.40834 0.43261 0.44928 0.46284 0.47190 0.48478 0.49419 0.50030 0.50409 0.51372 0.52775 0.53587 0.54391 0.56294 0.57334 0.58309 0.60228 0.62275 0.62594 0.63404 0.64541 0.65580 0.65734 0.67182 0.67587 0.67731 0.68439 0.69973 0.70854 0.71097 0.72301 0.72657 0.73169 0.73990 0.74902 0.76031 0.76610 0.77851 0.79037 0.80658 0.81542 0.83885 0.85529 0.86779 0.88099 0.90869 0.91218 0.91635 0.92543 0.93559 0.95659 0.97224 0.98727 1.00731 1.02827 1.04218 1.05046 1.05500 1.06834 1.08134 1.10289 1.11440 1.13071 1.13364 1.17034 1.18010 1.18643 1.19870 1.20056 1.21261 1.21626 1.24160 1.26183 1.27352 1.28702 1.31231 1.33012 1.34535 1.37412 1.41137 1.41866 1.44052 1.45480 1.46039 1.48178 1.49528 1.50214 1.52769 1.54705 1.56332 1.56795 1.57090 1.58181 1.59151 1.59713 1.60460 1.62390 1.63692 1.64906 1.64994 1.66624 1.67308 1.68703 1.70063 1.70780 1.71190 1.73307 1.74017 1.75214 1.75853 1.77100 1.78028 1.78914 1.80153 1.80362 1.81915 1.84421 1.85391 1.85991 1.89727 1.90487 1.91705 1.95293 1.97880 2.01032 2.01370 2.04293 2.06666 2.07933 2.09353 2.11170 2.12694 2.13069 2.14126 2.17140 2.18612 2.20275 2.21643 2.23452 2.24662 2.26099 2.28628 2.29044 2.32072 2.34049 2.36063 2.36883 2.42041 2.43699 2.46377 2.47416 2.49500 2.50299 2.51243 2.52466 2.53732 2.54689 2.55370 2.56751 2.59788 2.61696 2.63166 2.65016 2.66053 2.66300 2.67861 2.68567 2.71365 2.72252 2.73058 2.74895 2.77221 2.77683 2.79065 2.79524 2.81024 2.81945 2.86052 2.86170 2.87494 2.88161 2.90516 2.91719 2.92765 2.94878 2.96654 2.98209 3.00202 3.01607 3.05781 3.07443 3.10611 3.12396 3.14128 3.18061 3.19300 3.22547 3.29381 3.30747 3.30868 3.31173 3.37260 3.41920 3.45536 3.51781 3.56002 3.59374 3.67684 3.68914 3.73412 3.74829 3.76610 3.78158 3.79845 3.84029 3.86543 3.90138 3.93833 3.95468 3.96848 3.99376 4.02730 4.11839 4.14070 4.21025 4.27160 4.41909 4.43740 4.47836 4.75237 4.84185 4.85181 4.97720 5.02551 5.04246 5.08112 5.16900 5.17865 5.24056 5.39717 5.62243 5.87030 6.17410 23.81880 23.84434 23.85631 23.89343 23.91244 23.93388 23.94532 35.31473 35.50277 35.64612 35.68739 49.88242 49.92056 49.97029 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 -0.288759 -0.230203 -0.189736 -0.201666 -0.387662 0.018710 -0.286719 0.299811 -0.325130 -0.412595 -0.482939 -0.264877 0.189608 -0.336373 0.183755 0.170975 0.174553 0.168244 0.185140 0.200702 0.197437 0.178084 0.163433 0.323581 0.366492 0.192518 0.197798 0.195819 -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 -0.288759 -0.230203 -0.189736 0.121915 -0.021170 0.018710 -0.286719 0.483565 0.020397 -0.059212 -0.084800 0.076640 0.189608 0.249762 0.00000 -2.10376475e+00 4.14873571e+00 1.49482277e+00 2.03316078e+02 -8.80558577e+00 2.10967713e+02 -2.57635974e+01 4.73652359e-01 1.44763303e+02 -0.0003 -0.0000 0.0006 5.0645 6.9124 14.2844 27.7260 30.4459 40.4043 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 26.5660 30.1563 40.3476 50.1621 64.3234 118.7201 184.4395 207.5594 219.4584 230.0162 268.1859 292.9882 305.8796 411.6250 446.1780 446.7455 502.0132 564.5915 592.0284 637.3364 656.5421 697.9251 727.7787 777.0748 778.2349 824.7202 861.1749 880.2851 911.7170 927.6954 947.3667 1003.1095 1025.0726 1053.5473 1061.1906 1078.4413 1103.9573 1149.5567 1152.3673 1160.8078 1200.0596 1220.6647 1235.4643 1262.2479 1272.1203 1287.8785 1305.1742 1324.3668 1326.1926 1351.1054 1373.6302 1376.2672 1399.8148 1406.2675 1429.1252 1478.7226 1478.8634 1480.6815 1486.6107 1496.7787 1507.6331 1513.7727 1570.3443 1631.2565 2985.4381 2996.8651 3039.2279 3054.7740 3071.3115 3081.1364 3097.5263 3098.5659 3107.6006 3112.0273 3140.7595 3161.6365 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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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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:-3.8071,-.7674,-.5425;3.2618,-1.8104,.2289;3.5242,-.0683,-1.0424;-.0229,1.1873,.5113;1.6495,1.7515,-.9752;1.689,-.299,.3004;2.8461,-.7091,-.1947;-1.6111,-.7412,.4031;-2.5511,-1.6535,1.2361;-2.5739,-.0283,-.5769;-.8337,.2382,1.2852;-3.9525,-1.2003,.8228;1.1388,.8906,-.0959;1.0135,3.0075,-1.3578;-.8945,-1.3458,-.1547;-2.3892,-1.5461,2.3111;-2.3975,-2.7012,.9731;-2.7636,1.0045,-.2528;-2.2221,-.014,-1.6084;-.1882,-.3003,1.9756;-1.5279,.8403,1.8745;-4.7051,-1.9888,.8475;-4.2946,-.3577,1.4384;-.5192,1.9971,.166;2.5464,1.4946,-1.3686;1.6428,3.4853,-2.1048;.9146,3.6778,-.4999;.0257,2.832,-1.7926; oldchk=/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dinotefuran_R/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 54 949.8639014803 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 -0.0250033815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.186875 0.000000 7.381523 2.172509 0.000000 4.387603 4.455867 4.071019 0.000000 6.025441 4.090932 2.613587 2.307617 0.000000 5.580005 2.182425 2.285760 2.276862 2.415189 0.000000 6.662473 1.250976 1.260640 3.510824 2.845242 1.323703 0.000000 2.391081 4.991758 5.377126 2.500590 4.329451 3.331104 4.497127 0.000000 2.350767 5.901603 6.679437 3.871312 5.841995 4.548485 5.662934 1.552425 0.000000 1.438162 6.154648 6.115989 3.028046 4.600301 4.360598 5.475881 1.547786 2.434955 0.000000 3.632154 4.699529 4.950126 1.468637 3.683144 2.760872 4.077792 1.530279 2.555489 2.562516 0.000000 1.439613 7.264349 7.788606 4.608594 6.582402 5.736868 6.891821 2.422684 1.529760 2.287662 3.465559 0.000000 5.235520 3.450702 2.739636 1.344048 1.332306 1.369242 2.341669 3.236319 4.675753 3.854869 2.494792 5.580131 0.000000 6.176787 5.548356 3.982996 2.807333 1.458970 3.760195 4.304020 4.903258 6.415614 4.763925 4.250466 6.864536 2.467698 0.000000 2.994675 4.199681 4.684556 2.760382 4.091197 2.824395 3.794549 1.090926 2.184893 2.175879 2.141564 3.213771 3.023144 4.902973 0.000000 3.280244 6.028140 6.956891 4.038472 6.163124 4.714783 5.864048 2.212227 1.092422 3.267799 2.579838 2.186075 4.917085 6.765643 2.890454 0.000000 2.832605 5.777050 6.786833 4.579524 6.324556 4.787707 5.729461 2.187461 1.091138 3.094883 3.344125 2.166476 5.152615 7.046807 2.316926 1.767747 0.000000 2.076631 6.667828 6.427360 2.851046 4.533742 4.672288 5.865809 2.192258 3.054018 1.098892 2.583978 2.726093 3.907238 4.415796 3.004484 3.635840 3.920360 0.000000 2.053268 6.055990 5.774392 3.282164 4.301961 4.361329 5.307338 2.224435 3.299629 1.089918 3.219311 3.211259 3.794992 4.434128 2.376821 4.211616 3.730402 1.779894 0.000000 4.433439 4.151320 4.790036 2.093845 4.036570 2.515935 3.752858 2.166075 2.821610 3.504388 1.087844 4.038478 2.733171 4.847377 2.475952 2.551226 3.413284 3.647049 4.130822 0.000000 3.690735 5.716227 5.904120 2.060011 4.364290 3.758222 5.080758 2.161835 2.770141 2.803226 1.091664 3.339037 3.316124 4.647941 3.049331 2.574320 3.756518 2.465681 3.652754 1.762404 0.000000 2.056729 7.992803 8.659184 5.667679 7.595509 6.636141 7.729371 3.365533 2.214254 3.227137 4.487584 1.090237 6.582711 7.907467 3.992299 2.775208 2.418356 3.733582 4.011998 4.952361 4.376414 0.000000 2.080724 7.789199 8.208058 4.636074 6.753195 6.091088 7.333434 2.901791 2.181683 2.670332 3.515122 1.098197 5.782240 6.878846 3.882679 2.409292 3.050897 2.656992 3.700820 4.141794 3.046296 1.782747 0.000000 4.353732 5.366194 4.698457 1.010596 2.462880 3.188415 4.333411 2.957515 4.312879 2.979253 2.108333 4.737372 2.010460 2.385784 3.379172 4.544473 5.123841 2.489610 3.176974 2.943138 2.296673 5.820086 4.627913 0.000000 6.794514 3.739833 1.872252 3.198419 1.012487 2.595707 2.514792 5.042003 6.532966 5.400259 4.477279 7.368863 1.991410 2.153797 4.623932 6.866238 6.894193 5.447990 5.007163 4.677920 5.248398 8.344351 7.622896 3.464829 0.000000 7.087150 6.009280 4.158959 3.860061 2.069398 4.484248 4.763382 5.894128 7.426883 5.697382 5.307447 7.863425 3.320012 1.087388 5.794855 7.814860 8.004417 5.385212 5.237280 5.859459 5.734529 8.886909 7.910451 3.470691 2.306839 0.000000 6.485039 6.013291 4.597577 2.846780 2.115805 4.129745 4.802955 5.169314 6.591474 5.090198 4.251302 7.016690 2.825210 1.093134 5.350529 6.790061 7.336969 4.553736 4.969593 4.813431 4.433387 8.093565 6.868566 2.307330 2.860676 1.772887 0.000000 5.404505 6.009195 4.605958 2.831213 2.114845 4.117123 4.800798 4.501996 5.994428 4.051772 4.115720 6.239059 2.808425 1.093464 4.580779 6.468354 6.643613 3.672965 3.631295 4.904744 4.452919 7.251897 6.267207 2.197778 2.884873 1.771827 1.782300 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:-3.694,.3883,-1.0873;2.7992,-2.5599,-.194;3.6096,-.6085,-.699;.1781,.8671,.9199;2.1508,1.4785,-.1096;1.5698,-.8282,.3088;2.6871,-1.314,-.2086;-1.7231,-.453,-.0267;-2.9503,-1.3352,.3279;-2.3496,.7668,-.7444;-.9219,-.0598,1.2164;-4.1455,-.4378,.0019;1.341,.5214,.3415;1.8501,2.9047,-.0464;-1.0598,-.9852,-.71;-2.9493,-1.6473,1.3748;-2.9677,-2.232,-.2934;-2.38,1.6379,-.0753;-1.8372,1.048,-1.6644;-.5194,-.944,1.7059;-1.5692,.4538,1.9297;-5.0339,-.9759,-.3297;-4.4091,.1982,.8574;-.0828,1.8417,.8625;3.0306,1.1605,-.4968;2.6762,3.4399,-.5083;1.7472,3.2414,.9885;.9324,3.138,-.5933; 1.0985430 0.3563554 0.2954142 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= 7.72D-06 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 -719.998874936464 -719.998874936 1 7.171576392709e+02 -3.581798042987e+03 1.194793606930e+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. PT335.600S 2023-05-15T17:31:10.000 -19.15236 -19.14613 -19.12986 -14.57169 -14.35942 -14.35750 -14.35164 -10.31625 -10.21043 -10.20969 -10.20750 -10.20635 -10.17536 -10.16428 -1.23400 -1.04498 -1.03980 -1.02638 -0.94301 -0.92859 -0.80019 -0.75304 -0.73736 -0.69594 -0.68949 -0.61276 -0.59778 -0.57784 -0.56973 -0.55219 -0.54762 -0.51807 -0.50675 -0.49055 -0.48621 -0.47162 -0.45654 -0.45160 -0.42884 -0.40962 -0.40390 -0.39769 -0.38499 -0.35397 -0.35161 -0.34845 -0.33279 -0.32727 -0.32182 -0.32065 -0.28354 -0.27707 -0.26933 -0.26590 -0.07818 0.00500 0.01552 0.01859 0.02517 0.03125 0.03887 0.03945 0.04837 0.05331 0.05585 0.06031 0.06676 0.07133 0.07728 0.09059 0.09498 0.09777 0.10182 0.10513 0.10928 0.11084 0.12009 0.12227 0.13208 0.13481 0.14219 0.14535 0.14953 0.15118 0.15767 0.16598 0.16920 0.17310 0.17800 0.18042 0.18366 0.18774 0.19311 0.19674 0.20068 0.20788 0.21258 0.21883 0.22422 0.22710 0.22977 0.23683 0.24081 0.24368 0.24869 0.25046 0.25723 0.25982 0.26343 0.26447 0.26877 0.27431 0.27974 0.28410 0.29015 0.29546 0.29784 0.30429 0.30588 0.31115 0.31431 0.31954 0.32567 0.32697 0.33282 0.33315 0.34311 0.34862 0.35842 0.36631 0.36884 0.37434 0.38302 0.38579 0.39751 0.40834 0.43261 0.44928 0.46284 0.47190 0.48478 0.49419 0.50030 0.50409 0.51372 0.52775 0.53587 0.54391 0.56294 0.57334 0.58309 0.60228 0.62275 0.62594 0.63404 0.64541 0.65580 0.65734 0.67182 0.67587 0.67731 0.68439 0.69973 0.70854 0.71097 0.72301 0.72657 0.73169 0.73990 0.74902 0.76031 0.76610 0.77851 0.79037 0.80658 0.81542 0.83885 0.85529 0.86779 0.88099 0.90869 0.91218 0.91635 0.92543 0.93559 0.95659 0.97224 0.98727 1.00731 1.02827 1.04218 1.05046 1.05500 1.06834 1.08134 1.10289 1.11440 1.13071 1.13364 1.17034 1.18010 1.18643 1.19870 1.20056 1.21261 1.21626 1.24160 1.26183 1.27352 1.28702 1.31231 1.33012 1.34535 1.37412 1.41137 1.41866 1.44052 1.45480 1.46039 1.48178 1.49528 1.50214 1.52769 1.54705 1.56332 1.56795 1.57090 1.58181 1.59151 1.59713 1.60460 1.62390 1.63692 1.64906 1.64994 1.66624 1.67308 1.68703 1.70063 1.70780 1.71190 1.73307 1.74017 1.75214 1.75853 1.77100 1.78028 1.78914 1.80153 1.80362 1.81915 1.84421 1.85391 1.85991 1.89727 1.90487 1.91705 1.95293 1.97880 2.01032 2.01370 2.04293 2.06666 2.07933 2.09353 2.11170 2.12694 2.13069 2.14126 2.17140 2.18612 2.20275 2.21643 2.23452 2.24662 2.26099 2.28628 2.29044 2.32072 2.34049 2.36063 2.36883 2.42041 2.43699 2.46377 2.47416 2.49500 2.50299 2.51243 2.52466 2.53732 2.54689 2.55370 2.56751 2.59788 2.61696 2.63166 2.65016 2.66053 2.66300 2.67861 2.68567 2.71365 2.72252 2.73058 2.74895 2.77221 2.77682 2.79065 2.79524 2.81024 2.81945 2.86052 2.86170 2.87494 2.88161 2.90516 2.91719 2.92765 2.94878 2.96654 2.98209 3.00202 3.01607 3.05781 3.07443 3.10611 3.12396 3.14128 3.18061 3.19300 3.22547 3.29381 3.30747 3.30868 3.31173 3.37260 3.41920 3.45536 3.51781 3.56002 3.59374 3.67684 3.68914 3.73412 3.74829 3.76610 3.78158 3.79845 3.84029 3.86543 3.90138 3.93833 3.95468 3.96848 3.99376 4.02730 4.11839 4.14070 4.21025 4.27160 4.41909 4.43740 4.47836 4.75237 4.84185 4.85181 4.97720 5.02551 5.04246 5.08112 5.16900 5.17865 5.24056 5.39717 5.62243 5.87030 6.17410 23.81880 23.84434 23.85631 23.89343 23.91244 23.93388 23.94532 35.31473 35.50277 35.64612 35.68739 49.88242 49.92056 49.97029 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 -0.288758 -0.230204 -0.189737 -0.201667 -0.387661 0.018711 -0.286718 0.299810 -0.325130 -0.412595 -0.482939 -0.264877 0.189608 -0.336373 0.183755 0.170975 0.174553 0.168244 0.185140 0.200702 0.197437 0.178084 0.163433 0.323581 0.366492 0.192518 0.197798 0.195819 -0.00000 -5.3472 10.5450 3.7995 12.4188 -110.4037 -83.5755 -85.7228 29.7149 -7.0433 0.1887 -17.1697 9.6585 7.5112 29.7149 -7.0433 0.1887 -49.8791 81.3462 3.2063 -19.2565 49.0958 53.5406 8.9998 1.7308 2.4935 -14.2114 -3781.7252 -1062.8979 -315.7329 323.6209 -79.5012 167.9587 0.6293 -22.8697 1.4472 -800.4349 -673.2726 -223.0881 -10.0946 0.1378 5.9438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-05-15T00:00:00.000 0 Wavefunction Dinotefuran_R/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-719.9988749 RMSD=3.892e-09 Dipole=-2.9317492,3.896976,0.3013037 Quadrupole=-22.7527202,13.4724183,9.2803019,12.3909988,-8.0370087,-5.2510253 PG=C01 [X(C7H14N4O3)] 0 -3.8070767391 -0.7674253254 -0.5425085485 0 3.2617566287 -1.810353209 0.2288969803 0 3.5242418062 -0.0683237481 -1.0424133259 0 -0.0229454764 1.187263721 0.5113424441 0 1.6494777134 1.7514507508 -0.9751930502 0 1.6889648216 -0.2990006231 0.3004361083 0 2.8460544519 -0.7091180836 -0.1946760331 0 -1.6110573739 -0.7412391817 0.4030509958 0 -2.5511410521 -1.6535025873 1.2361416356 0 -2.5738742089 -0.0282792122 -0.5769053205 0 -0.8337429642 0.2382324336 1.2851908022 0 -3.9525311403 -1.2003120149 0.8227527645 0 1.1388450772 0.8905956532 -0.0958618768 0 1.0134787118 3.0075304407 -1.3577669227 0 -0.8944843642 -1.3458084675 -0.1547465944 0 -2.3891651143 -1.5460525831 2.3111319139 0 -2.397467182 -2.7012438368 0.9730756544 0 -2.7635767347 1.00446688 -0.2528494238 0 -2.2220896565 -0.0140213006 -1.608392704 0 -0.1881984204 -0.3002908173 1.9756030039 0 -1.5279228684 0.840319911 1.8745432499 0 -4.7050769854 -1.9887789642 0.8474638873 0 -4.2945997654 -0.3576623021 1.4383567177 0 -0.5191677107 1.9970995227 0.1660401318 0 2.5463717877 1.4945983554 -1.3685605499 0 1.6427899022 3.4853159621 -2.104828597 0 0.9145999027 3.6777609818 -0.4998887354 0 0.0256635182 2.8320239098 -1.7926038949 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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:-3.8071,-.7674,-.5425;3.2618,-1.8104,.2289;3.5242,-.0683,-1.0424;-.0229,1.1873,.5113;1.6495,1.7515,-.9752;1.689,-.299,.3004;2.8461,-.7091,-.1947;-1.6111,-.7412,.4031;-2.5511,-1.6535,1.2361;-2.5739,-.0283,-.5769;-.8337,.2382,1.2852;-3.9525,-1.2003,.8228;1.1388,.8906,-.0959;1.0135,3.0075,-1.3578;-.8945,-1.3458,-.1547;-2.3892,-1.5461,2.3111;-2.3975,-2.7012,.9731;-2.7636,1.0045,-.2528;-2.2221,-.014,-1.6084;-.1882,-.3003,1.9756;-1.5279,.8403,1.8745;-4.7051,-1.9888,.8475;-4.2946,-.3577,1.4384;-.5192,1.9971,.166;2.5464,1.4946,-1.3686;1.6428,3.4853,-2.1048;.9146,3.6778,-.4999;.0257,2.832,-1.7926; oldchk=/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dinotefuran_R/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 54 949.8639014803 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 -0.0250033815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.186875 0.000000 7.381523 2.172509 0.000000 4.387603 4.455867 4.071019 0.000000 6.025441 4.090932 2.613587 2.307617 0.000000 5.580005 2.182425 2.285760 2.276862 2.415189 0.000000 6.662473 1.250976 1.260640 3.510824 2.845242 1.323703 0.000000 2.391081 4.991758 5.377126 2.500590 4.329451 3.331104 4.497127 0.000000 2.350767 5.901603 6.679437 3.871312 5.841995 4.548485 5.662934 1.552425 0.000000 1.438162 6.154648 6.115989 3.028046 4.600301 4.360598 5.475881 1.547786 2.434955 0.000000 3.632154 4.699529 4.950126 1.468637 3.683144 2.760872 4.077792 1.530279 2.555489 2.562516 0.000000 1.439613 7.264349 7.788606 4.608594 6.582402 5.736868 6.891821 2.422684 1.529760 2.287662 3.465559 0.000000 5.235520 3.450702 2.739636 1.344048 1.332306 1.369242 2.341669 3.236319 4.675753 3.854869 2.494792 5.580131 0.000000 6.176787 5.548356 3.982996 2.807333 1.458970 3.760195 4.304020 4.903258 6.415614 4.763925 4.250466 6.864536 2.467698 0.000000 2.994675 4.199681 4.684556 2.760382 4.091197 2.824395 3.794549 1.090926 2.184893 2.175879 2.141564 3.213771 3.023144 4.902973 0.000000 3.280244 6.028140 6.956891 4.038472 6.163124 4.714783 5.864048 2.212227 1.092422 3.267799 2.579838 2.186075 4.917085 6.765643 2.890454 0.000000 2.832605 5.777050 6.786833 4.579524 6.324556 4.787707 5.729461 2.187461 1.091138 3.094883 3.344125 2.166476 5.152615 7.046807 2.316926 1.767747 0.000000 2.076631 6.667828 6.427360 2.851046 4.533742 4.672288 5.865809 2.192258 3.054018 1.098892 2.583978 2.726093 3.907238 4.415796 3.004484 3.635840 3.920360 0.000000 2.053268 6.055990 5.774392 3.282164 4.301961 4.361329 5.307338 2.224435 3.299629 1.089918 3.219311 3.211259 3.794992 4.434128 2.376821 4.211616 3.730402 1.779894 0.000000 4.433439 4.151320 4.790036 2.093845 4.036570 2.515935 3.752858 2.166075 2.821610 3.504388 1.087844 4.038478 2.733171 4.847377 2.475952 2.551226 3.413284 3.647049 4.130822 0.000000 3.690735 5.716227 5.904120 2.060011 4.364290 3.758222 5.080758 2.161835 2.770141 2.803226 1.091664 3.339037 3.316124 4.647941 3.049331 2.574320 3.756518 2.465681 3.652754 1.762404 0.000000 2.056729 7.992803 8.659184 5.667679 7.595509 6.636141 7.729371 3.365533 2.214254 3.227137 4.487584 1.090237 6.582711 7.907467 3.992299 2.775208 2.418356 3.733582 4.011998 4.952361 4.376414 0.000000 2.080724 7.789199 8.208058 4.636074 6.753195 6.091088 7.333434 2.901791 2.181683 2.670332 3.515122 1.098197 5.782240 6.878846 3.882679 2.409292 3.050897 2.656992 3.700820 4.141794 3.046296 1.782747 0.000000 4.353732 5.366194 4.698457 1.010596 2.462880 3.188415 4.333411 2.957515 4.312879 2.979253 2.108333 4.737372 2.010460 2.385784 3.379172 4.544473 5.123841 2.489610 3.176974 2.943138 2.296673 5.820086 4.627913 0.000000 6.794514 3.739833 1.872252 3.198419 1.012487 2.595707 2.514792 5.042003 6.532966 5.400259 4.477279 7.368863 1.991410 2.153797 4.623932 6.866238 6.894193 5.447990 5.007163 4.677920 5.248398 8.344351 7.622896 3.464829 0.000000 7.087150 6.009280 4.158959 3.860061 2.069398 4.484248 4.763382 5.894128 7.426883 5.697382 5.307447 7.863425 3.320012 1.087388 5.794855 7.814860 8.004417 5.385212 5.237280 5.859459 5.734529 8.886909 7.910451 3.470691 2.306839 0.000000 6.485039 6.013291 4.597577 2.846780 2.115805 4.129745 4.802955 5.169314 6.591474 5.090198 4.251302 7.016690 2.825210 1.093134 5.350529 6.790061 7.336969 4.553736 4.969593 4.813431 4.433387 8.093565 6.868566 2.307330 2.860676 1.772887 0.000000 5.404505 6.009195 4.605958 2.831213 2.114845 4.117123 4.800798 4.501996 5.994428 4.051772 4.115720 6.239059 2.808425 1.093464 4.580779 6.468354 6.643613 3.672965 3.631295 4.904744 4.452919 7.251897 6.267207 2.197778 2.884873 1.771827 1.782300 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:-3.694,.3883,-1.0873;2.7992,-2.5599,-.194;3.6096,-.6085,-.699;.1781,.8671,.9199;2.1508,1.4785,-.1096;1.5698,-.8282,.3088;2.6871,-1.314,-.2086;-1.7231,-.453,-.0267;-2.9503,-1.3352,.3279;-2.3496,.7668,-.7444;-.9219,-.0598,1.2164;-4.1455,-.4378,.0019;1.341,.5214,.3415;1.8501,2.9047,-.0464;-1.0598,-.9852,-.71;-2.9493,-1.6473,1.3748;-2.9677,-2.232,-.2934;-2.38,1.6379,-.0753;-1.8372,1.048,-1.6644;-.5194,-.944,1.7059;-1.5692,.4538,1.9297;-5.0339,-.9759,-.3297;-4.4091,.1982,.8574;-.0828,1.8417,.8625;3.0306,1.1605,-.4968;2.6762,3.4399,-.5083;1.7472,3.2414,.9885;.9324,3.138,-.5933; 1.0985430 0.3563554 0.2954142 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= 7.72D-06 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 -719.998874936465 -719.998874936 1 7.171576392709e+02 -3.581798042987e+03 1.194793606930e+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 3.9624 312.90 0.0004 0.000 51 55 0.69480 -719.853258083 2 Singlet-A 4.5551 272.19 0.0863 0.000 53 55 -0.22682 54 55 0.65715 3 Singlet-A 4.6966 263.99 0.0110 0.000 53 55 0.65959 54 55 0.24177 4 Singlet-A 4.9288 251.55 0.4422 0.000 52 55 0.68987 5 Singlet-A 5.2212 237.46 0.0039 0.000 47 55 0.48193 48 55 0.48797 49 55 0.10361 6 Singlet-A 5.8376 212.39 0.0012 0.000 44 55 0.17816 45 55 0.50178 46 55 0.31902 49 55 -0.26694 50 55 -0.15493 7 Singlet-A 6.0756 204.07 0.0047 0.000 45 55 0.22955 48 55 -0.25465 49 55 0.52135 50 55 0.29796 8 Singlet-A 6.2603 198.05 0.0791 0.000 47 55 -0.22085 48 55 0.19172 49 55 -0.24550 50 55 0.56699 9 Singlet-A 6.2855 197.25 0.0293 0.000 45 55 -0.14725 47 55 0.44687 48 55 -0.38124 49 55 -0.27583 50 55 0.19744 10 Singlet-A 6.5422 189.51 0.0048 0.000 53 56 -0.26054 53 57 0.15310 54 56 0.62104 PT11952.900S 2023-05-15T17:39:31.000 -19.15236 -19.14613 -19.12986 -14.57169 -14.35942 -14.35750 -14.35164 -10.31625 -10.21043 -10.20969 -10.20750 -10.20635 -10.17536 -10.16428 -1.23400 -1.04498 -1.03980 -1.02638 -0.94301 -0.92859 -0.80019 -0.75304 -0.73736 -0.69594 -0.68949 -0.61276 -0.59778 -0.57784 -0.56973 -0.55219 -0.54762 -0.51807 -0.50675 -0.49055 -0.48621 -0.47162 -0.45654 -0.45160 -0.42884 -0.40962 -0.40390 -0.39769 -0.38499 -0.35397 -0.35161 -0.34845 -0.33279 -0.32727 -0.32182 -0.32065 -0.28354 -0.27707 -0.26933 -0.26590 -0.07818 0.00500 0.01552 0.01859 0.02517 0.03125 0.03887 0.03945 0.04837 0.05331 0.05585 0.06031 0.06676 0.07133 0.07728 0.09059 0.09498 0.09777 0.10182 0.10513 0.10928 0.11084 0.12009 0.12227 0.13208 0.13481 0.14219 0.14535 0.14953 0.15118 0.15767 0.16598 0.16920 0.17310 0.17800 0.18042 0.18366 0.18774 0.19311 0.19674 0.20068 0.20788 0.21258 0.21883 0.22422 0.22710 0.22977 0.23683 0.24081 0.24368 0.24869 0.25046 0.25723 0.25982 0.26343 0.26447 0.26877 0.27431 0.27974 0.28410 0.29015 0.29546 0.29784 0.30429 0.30588 0.31115 0.31431 0.31954 0.32567 0.32697 0.33282 0.33315 0.34311 0.34862 0.35842 0.36631 0.36884 0.37434 0.38302 0.38579 0.39751 0.40834 0.43261 0.44928 0.46284 0.47190 0.48478 0.49419 0.50030 0.50409 0.51372 0.52775 0.53587 0.54391 0.56294 0.57334 0.58309 0.60228 0.62275 0.62594 0.63404 0.64541 0.65580 0.65734 0.67182 0.67587 0.67731 0.68439 0.69973 0.70854 0.71097 0.72301 0.72657 0.73169 0.73990 0.74902 0.76031 0.76610 0.77851 0.79037 0.80658 0.81542 0.83885 0.85529 0.86779 0.88099 0.90869 0.91218 0.91635 0.92543 0.93559 0.95659 0.97224 0.98727 1.00731 1.02827 1.04218 1.05046 1.05500 1.06834 1.08134 1.10289 1.11440 1.13071 1.13364 1.17034 1.18010 1.18643 1.19870 1.20056 1.21261 1.21626 1.24160 1.26183 1.27352 1.28702 1.31231 1.33012 1.34535 1.37412 1.41137 1.41866 1.44052 1.45480 1.46039 1.48178 1.49528 1.50214 1.52769 1.54705 1.56332 1.56795 1.57090 1.58181 1.59151 1.59713 1.60460 1.62390 1.63692 1.64906 1.64994 1.66624 1.67308 1.68703 1.70063 1.70780 1.71190 1.73307 1.74017 1.75214 1.75853 1.77100 1.78028 1.78914 1.80153 1.80362 1.81915 1.84421 1.85391 1.85991 1.89727 1.90487 1.91705 1.95293 1.97880 2.01032 2.01370 2.04293 2.06666 2.07933 2.09353 2.11170 2.12694 2.13069 2.14126 2.17140 2.18612 2.20275 2.21643 2.23452 2.24662 2.26099 2.28628 2.29044 2.32072 2.34049 2.36063 2.36883 2.42041 2.43699 2.46377 2.47416 2.49500 2.50299 2.51243 2.52466 2.53732 2.54689 2.55370 2.56751 2.59788 2.61696 2.63166 2.65016 2.66053 2.66300 2.67861 2.68567 2.71365 2.72252 2.73058 2.74895 2.77221 2.77682 2.79065 2.79524 2.81024 2.81945 2.86052 2.86170 2.87494 2.88161 2.90516 2.91719 2.92765 2.94878 2.96654 2.98209 3.00202 3.01607 3.05781 3.07443 3.10611 3.12396 3.14128 3.18061 3.19300 3.22547 3.29381 3.30747 3.30868 3.31173 3.37260 3.41920 3.45536 3.51781 3.56002 3.59374 3.67684 3.68914 3.73412 3.74829 3.76610 3.78158 3.79845 3.84029 3.86543 3.90138 3.93833 3.95468 3.96848 3.99376 4.02730 4.11839 4.14070 4.21025 4.27160 4.41909 4.43740 4.47836 4.75237 4.84185 4.85181 4.97720 5.02551 5.04246 5.08112 5.16900 5.17865 5.24056 5.39717 5.62243 5.87030 6.17410 23.81880 23.84434 23.85631 23.89343 23.91244 23.93388 23.94532 35.31473 35.50277 35.64612 35.68739 49.88242 49.92056 49.97029 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 -0.288758 -0.230204 -0.189737 -0.201667 -0.387661 0.018711 -0.286718 0.299810 -0.325130 -0.412595 -0.482939 -0.264877 0.189608 -0.336373 0.183755 0.170975 0.174553 0.168244 0.185140 0.200702 0.197437 0.178084 0.163433 0.323581 0.366492 0.192518 0.197798 0.195819 -0.00000 -5.3472 10.5450 3.7995 12.4188 -110.4037 -83.5755 -85.7228 29.7149 -7.0433 0.1887 -17.1697 9.6585 7.5112 29.7149 -7.0433 0.1887 -49.8791 81.3462 3.2063 -19.2565 49.0958 53.5406 8.9998 1.7308 2.4935 -14.2114 -3781.7252 -1062.8979 -315.7329 323.6209 -79.5012 167.9587 0.6293 -22.8697 1.4472 -800.4349 -673.2726 -223.0881 -10.0946 0.1378 5.9438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-05-15T00:00:00.000 0 Electronicspectrum Dinotefuran_R/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-719.9988749 RMSD=3.889e-09 PG=C01 [X(C7H14N4O3)] 0 -3.8070767391 -0.7674253254 -0.5425085485 0 3.2617566287 -1.810353209 0.2288969803 0 3.5242418062 -0.0683237481 -1.0424133259 0 -0.0229454764 1.187263721 0.5113424441 0 1.6494777134 1.7514507508 -0.9751930502 0 1.6889648216 -0.2990006231 0.3004361083 0 2.8460544519 -0.7091180836 -0.1946760331 0 -1.6110573739 -0.7412391817 0.4030509958 0 -2.5511410521 -1.6535025873 1.2361416356 0 -2.5738742089 -0.0282792122 -0.5769053205 0 -0.8337429642 0.2382324336 1.2851908022 0 -3.9525311403 -1.2003120149 0.8227527645 0 1.1388450772 0.8905956532 -0.0958618768 0 1.0134787118 3.0075304407 -1.3577669227 0 -0.8944843642 -1.3458084675 -0.1547465944 0 -2.3891651143 -1.5460525831 2.3111319139 0 -2.397467182 -2.7012438368 0.9730756544 0 -2.7635767347 1.00446688 -0.2528494238 0 -2.2220896565 -0.0140213006 -1.608392704 0 -0.1881984204 -0.3002908173 1.9756030039 0 -1.5279228684 0.840319911 1.8745432499 0 -4.7050769854 -1.9887789642 0.8474638873 0 -4.2945997654 -0.3576623021 1.4383567177 0 -0.5191677107 1.9970995227 0.1660401318 0 2.5463717877 1.4945983554 -1.3685605499 0 1.6427899022 3.4853159621 -2.104828597 0 0.9145999027 3.6777609818 -0.4998887354 0 0.0256635182 2.8320239098 -1.7926038949 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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:-3.8071,-.7674,-.5425;3.2618,-1.8104,.2289;3.5242,-.0683,-1.0424;-.0229,1.1873,.5113;1.6495,1.7515,-.9752;1.689,-.299,.3004;2.8461,-.7091,-.1947;-1.6111,-.7412,.4031;-2.5511,-1.6535,1.2361;-2.5739,-.0283,-.5769;-.8337,.2382,1.2852;-3.9525,-1.2003,.8228;1.1388,.8906,-.0959;1.0135,3.0075,-1.3578;-.8945,-1.3458,-.1547;-2.3892,-1.5461,2.3111;-2.3975,-2.7012,.9731;-2.7636,1.0045,-.2528;-2.2221,-.014,-1.6084;-.1882,-.3003,1.9756;-1.5279,.8403,1.8745;-4.7051,-1.9888,.8475;-4.2946,-.3577,1.4384;-.5192,1.9971,.166;2.5464,1.4946,-1.3686;1.6428,3.4853,-2.1048;.9146,3.6778,-.4999;.0257,2.832,-1.7926; oldchk=/home/valentin/Almacen/Insecticides/G4/Dinotefuran_R/gaussian/water/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dinotefuran_R/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 54 949.8639014803 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 -0.0250033815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.186875 0.000000 7.381523 2.172509 0.000000 4.387603 4.455867 4.071019 0.000000 6.025441 4.090932 2.613587 2.307617 0.000000 5.580005 2.182425 2.285760 2.276862 2.415189 0.000000 6.662473 1.250976 1.260640 3.510824 2.845242 1.323703 0.000000 2.391081 4.991758 5.377126 2.500590 4.329451 3.331104 4.497127 0.000000 2.350767 5.901603 6.679437 3.871312 5.841995 4.548485 5.662934 1.552425 0.000000 1.438162 6.154648 6.115989 3.028046 4.600301 4.360598 5.475881 1.547786 2.434955 0.000000 3.632154 4.699529 4.950126 1.468637 3.683144 2.760872 4.077792 1.530279 2.555489 2.562516 0.000000 1.439613 7.264349 7.788606 4.608594 6.582402 5.736868 6.891821 2.422684 1.529760 2.287662 3.465559 0.000000 5.235520 3.450702 2.739636 1.344048 1.332306 1.369242 2.341669 3.236319 4.675753 3.854869 2.494792 5.580131 0.000000 6.176787 5.548356 3.982996 2.807333 1.458970 3.760195 4.304020 4.903258 6.415614 4.763925 4.250466 6.864536 2.467698 0.000000 2.994675 4.199681 4.684556 2.760382 4.091197 2.824395 3.794549 1.090926 2.184893 2.175879 2.141564 3.213771 3.023144 4.902973 0.000000 3.280244 6.028140 6.956891 4.038472 6.163124 4.714783 5.864048 2.212227 1.092422 3.267799 2.579838 2.186075 4.917085 6.765643 2.890454 0.000000 2.832605 5.777050 6.786833 4.579524 6.324556 4.787707 5.729461 2.187461 1.091138 3.094883 3.344125 2.166476 5.152615 7.046807 2.316926 1.767747 0.000000 2.076631 6.667828 6.427360 2.851046 4.533742 4.672288 5.865809 2.192258 3.054018 1.098892 2.583978 2.726093 3.907238 4.415796 3.004484 3.635840 3.920360 0.000000 2.053268 6.055990 5.774392 3.282164 4.301961 4.361329 5.307338 2.224435 3.299629 1.089918 3.219311 3.211259 3.794992 4.434128 2.376821 4.211616 3.730402 1.779894 0.000000 4.433439 4.151320 4.790036 2.093845 4.036570 2.515935 3.752858 2.166075 2.821610 3.504388 1.087844 4.038478 2.733171 4.847377 2.475952 2.551226 3.413284 3.647049 4.130822 0.000000 3.690735 5.716227 5.904120 2.060011 4.364290 3.758222 5.080758 2.161835 2.770141 2.803226 1.091664 3.339037 3.316124 4.647941 3.049331 2.574320 3.756518 2.465681 3.652754 1.762404 0.000000 2.056729 7.992803 8.659184 5.667679 7.595509 6.636141 7.729371 3.365533 2.214254 3.227137 4.487584 1.090237 6.582711 7.907467 3.992299 2.775208 2.418356 3.733582 4.011998 4.952361 4.376414 0.000000 2.080724 7.789199 8.208058 4.636074 6.753195 6.091088 7.333434 2.901791 2.181683 2.670332 3.515122 1.098197 5.782240 6.878846 3.882679 2.409292 3.050897 2.656992 3.700820 4.141794 3.046296 1.782747 0.000000 4.353732 5.366194 4.698457 1.010596 2.462880 3.188415 4.333411 2.957515 4.312879 2.979253 2.108333 4.737372 2.010460 2.385784 3.379172 4.544473 5.123841 2.489610 3.176974 2.943138 2.296673 5.820086 4.627913 0.000000 6.794514 3.739833 1.872252 3.198419 1.012487 2.595707 2.514792 5.042003 6.532966 5.400259 4.477279 7.368863 1.991410 2.153797 4.623932 6.866238 6.894193 5.447990 5.007163 4.677920 5.248398 8.344351 7.622896 3.464829 0.000000 7.087150 6.009280 4.158959 3.860061 2.069398 4.484248 4.763382 5.894128 7.426883 5.697382 5.307447 7.863425 3.320012 1.087388 5.794855 7.814860 8.004417 5.385212 5.237280 5.859459 5.734529 8.886909 7.910451 3.470691 2.306839 0.000000 6.485039 6.013291 4.597577 2.846780 2.115805 4.129745 4.802955 5.169314 6.591474 5.090198 4.251302 7.016690 2.825210 1.093134 5.350529 6.790061 7.336969 4.553736 4.969593 4.813431 4.433387 8.093565 6.868566 2.307330 2.860676 1.772887 0.000000 5.404505 6.009195 4.605958 2.831213 2.114845 4.117123 4.800798 4.501996 5.994428 4.051772 4.115720 6.239059 2.808425 1.093464 4.580779 6.468354 6.643613 3.672965 3.631295 4.904744 4.452919 7.251897 6.267207 2.197778 2.884873 1.771827 1.782300 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:-3.694,.3883,-1.0873;2.7992,-2.5599,-.194;3.6096,-.6085,-.699;.1781,.8671,.9199;2.1508,1.4785,-.1096;1.5698,-.8282,.3088;2.6871,-1.314,-.2086;-1.7231,-.453,-.0267;-2.9503,-1.3352,.3279;-2.3496,.7668,-.7444;-.9219,-.0598,1.2164;-4.1455,-.4378,.0019;1.341,.5214,.3415;1.8501,2.9047,-.0464;-1.0598,-.9852,-.71;-2.9493,-1.6473,1.3748;-2.9677,-2.232,-.2934;-2.38,1.6379,-.0753;-1.8372,1.048,-1.6644;-.5194,-.944,1.7059;-1.5692,.4538,1.9297;-5.0339,-.9759,-.3297;-4.4091,.1982,.8574;-.0828,1.8417,.8625;3.0306,1.1605,-.4968;2.6762,3.4399,-.5083;1.7472,3.2414,.9885;.9324,3.138,-.5933; 1.0985430 0.3563554 0.2954142 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= 4.94D-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= 753 747 753 753 753 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -720.002743294232 -720.045958223346 -0.043214929114 -720.045818640814 0.000139582532 -720.046265258191 -0.000446617378 -720.046282480130 -0.000017221939 -720.046285639448 -0.000003159319 -720.046286172588 -0.000000533140 -720.046286227160 -0.000000054572 -720.046286232735 -0.000000005575 -720.046286233343 -0.000000000608 -720.046286233433 -0.000000000090 -720.046286233 11 7.169166275751e+02 -3.581915079236e+03 1.195104243579e+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. PT9130.500S 2023-05-15T17:45:53.000 -19.15055 -19.14485 -19.12975 -14.56923 -14.35709 -14.35579 -14.34900 -10.31287 -10.20862 -10.20797 -10.20570 -10.20424 -10.17381 -10.16283 -1.22763 -1.03979 -1.03677 -1.02233 -0.93855 -0.92585 -0.79848 -0.75042 -0.73535 -0.69382 -0.68685 -0.61090 -0.59642 -0.57612 -0.56761 -0.54969 -0.54478 -0.51589 -0.50545 -0.48853 -0.48476 -0.47041 -0.45520 -0.45040 -0.42788 -0.40852 -0.40279 -0.39648 -0.38391 -0.35288 -0.34975 -0.34705 -0.33144 -0.32598 -0.32098 -0.31961 -0.28224 -0.27598 -0.26891 -0.26535 -0.07541 0.00359 0.01441 0.01714 0.02432 0.03180 0.03758 0.03835 0.04707 0.05206 0.05383 0.05844 0.06559 0.06966 0.07497 0.08833 0.09268 0.09559 0.09980 0.10275 0.10748 0.10899 0.11707 0.11980 0.12870 0.13224 0.13882 0.14361 0.14729 0.15060 0.15395 0.16307 0.16614 0.16989 0.17525 0.17637 0.18058 0.18363 0.18857 0.19208 0.19659 0.20341 0.20783 0.21411 0.21909 0.22237 0.22424 0.23051 0.23339 0.23629 0.23879 0.24509 0.24842 0.25215 0.25661 0.25737 0.26086 0.26683 0.26907 0.27656 0.27972 0.28554 0.28811 0.29674 0.29930 0.30188 0.30641 0.30813 0.30962 0.31181 0.32053 0.32475 0.33130 0.33448 0.33834 0.34441 0.34951 0.35485 0.35893 0.36441 0.37306 0.38398 0.38593 0.38917 0.40019 0.40604 0.41030 0.42103 0.42338 0.43198 0.44127 0.44614 0.45103 0.45792 0.46527 0.48743 0.49124 0.49769 0.50075 0.50243 0.50874 0.52273 0.52809 0.53833 0.54637 0.54931 0.55714 0.56434 0.57066 0.57684 0.58483 0.59225 0.60078 0.61252 0.61838 0.62019 0.62537 0.63385 0.63862 0.65165 0.65309 0.65825 0.66612 0.66888 0.67278 0.67749 0.68483 0.69269 0.69664 0.70142 0.70496 0.71319 0.71468 0.71861 0.72875 0.73388 0.75252 0.75721 0.76042 0.76576 0.77303 0.77904 0.78852 0.79809 0.80021 0.80422 0.81895 0.82214 0.82449 0.84069 0.84813 0.85362 0.86043 0.86857 0.87401 0.87623 0.89479 0.90287 0.90831 0.92868 0.93763 0.95180 0.95932 0.96605 0.97751 0.98523 0.99698 0.99873 1.01199 1.01763 1.02566 1.02903 1.03322 1.04260 1.04717 1.05662 1.06176 1.06485 1.07837 1.08314 1.08700 1.09341 1.09699 1.10451 1.11171 1.11541 1.12279 1.13252 1.13765 1.14119 1.15182 1.16483 1.17773 1.18123 1.18531 1.19604 1.20274 1.21033 1.21227 1.21817 1.23103 1.23643 1.24078 1.24857 1.25992 1.27279 1.27804 1.29217 1.29641 1.30835 1.31118 1.32033 1.33054 1.33493 1.34147 1.35796 1.37215 1.38399 1.38617 1.40278 1.40933 1.41215 1.42497 1.43722 1.44948 1.45088 1.45634 1.46184 1.47570 1.47931 1.48692 1.49295 1.49865 1.50833 1.51838 1.52365 1.53067 1.54858 1.55219 1.55517 1.56452 1.57430 1.58561 1.59747 1.60082 1.62120 1.62520 1.63101 1.64920 1.66323 1.68469 1.69021 1.70871 1.71843 1.72228 1.72712 1.73264 1.76555 1.79020 1.80494 1.82556 1.84652 1.85336 1.86682 1.87900 1.88344 1.89893 1.92062 1.92452 1.93432 1.95227 1.96187 1.96912 1.99306 2.00926 2.01927 2.03445 2.06298 2.06509 2.08403 2.09175 2.09801 2.11232 2.12670 2.14653 2.16129 2.16653 2.17934 2.20477 2.22318 2.24050 2.24778 2.26869 2.27546 2.29005 2.31628 2.33362 2.34838 2.35666 2.36388 2.39213 2.40805 2.41003 2.43419 2.43629 2.44715 2.45419 2.47554 2.51885 2.55209 2.58546 2.59670 2.62799 2.65141 2.69517 2.69693 2.72018 2.74195 2.75701 2.76996 2.77257 2.79534 2.80611 2.82709 2.85713 2.86671 2.88034 2.88515 2.90482 2.91095 2.92823 2.94462 2.95131 2.95983 2.97253 2.98714 3.00510 3.01492 3.02274 3.03842 3.04620 3.07068 3.08348 3.10447 3.11717 3.12742 3.14142 3.15856 3.16694 3.16916 3.18418 3.19305 3.19579 3.21303 3.21672 3.23589 3.25132 3.26650 3.27400 3.28299 3.29865 3.30807 3.31739 3.32098 3.33179 3.35490 3.36533 3.38584 3.39582 3.39809 3.40407 3.41182 3.43081 3.44044 3.45912 3.47148 3.47690 3.48287 3.50395 3.51417 3.52260 3.53956 3.55603 3.56009 3.59365 3.60983 3.64008 3.65325 3.66079 3.67983 3.70169 3.72185 3.73514 3.74664 3.76036 3.76780 3.78055 3.79799 3.83603 3.84688 3.86183 3.86491 3.88795 3.90109 3.90933 3.92451 3.93337 3.93655 3.94995 3.96582 3.97732 3.98439 4.00959 4.01883 4.04072 4.05350 4.07056 4.08738 4.12145 4.12901 4.14750 4.15579 4.16029 4.18057 4.18259 4.20051 4.20519 4.22597 4.24978 4.25874 4.26849 4.28974 4.30364 4.32128 4.32376 4.34176 4.34752 4.34990 4.36456 4.38472 4.39541 4.40446 4.41140 4.42897 4.44702 4.45140 4.46545 4.47369 4.48171 4.51227 4.53252 4.53643 4.56980 4.57721 4.58683 4.59562 4.61793 4.63848 4.64745 4.64927 4.68434 4.69749 4.71100 4.71449 4.73046 4.75803 4.77844 4.79113 4.80742 4.82158 4.84321 4.85146 4.86850 4.91201 4.93127 4.93852 4.99624 5.02627 5.04627 5.05026 5.07092 5.07778 5.09248 5.11927 5.12427 5.14137 5.18203 5.21804 5.25065 5.28654 5.31487 5.31841 5.38099 5.40658 5.42519 5.44289 5.46732 5.48004 5.50068 5.50680 5.55275 5.59131 5.60893 5.63687 5.64477 5.64823 5.67961 5.68467 5.71661 5.72612 5.75454 5.76876 5.77456 5.78352 5.85963 5.87741 5.87918 5.89591 5.90881 6.10473 6.11268 6.14814 6.22375 6.29146 6.30979 6.31618 6.38861 6.41966 6.52094 6.52883 6.59583 7.11188 7.19185 7.24084 7.25740 7.28349 7.31902 7.33985 7.37303 7.38014 7.39220 7.43014 7.47113 7.49902 7.52030 7.57990 7.63777 7.65136 7.69571 7.74943 7.78539 7.79063 7.85090 7.88843 7.93470 7.96652 8.02589 8.09298 8.14996 8.16815 8.20879 8.21522 8.25430 8.34551 8.39436 8.49407 8.56501 8.71074 8.94214 10.10839 10.31280 10.35492 10.38703 10.40762 10.44199 10.58050 10.67680 10.69092 10.78755 10.82172 10.85111 10.86698 10.94513 11.15227 11.22874 11.34256 11.46258 11.52647 11.72777 14.30435 14.32956 14.33964 14.42709 14.47102 14.51398 14.53981 14.55129 14.59919 14.63602 14.81083 14.85154 15.08089 15.10974 15.39507 24.24439 24.37069 24.40298 24.42526 24.48356 24.53194 25.18550 36.02385 36.13836 36.18757 36.26110 50.24363 50.27681 50.42212 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 -0.783859 -0.578385 -0.523404 -0.788929 -0.885280 -0.360961 0.246997 -0.222782 0.067249 0.170246 0.008782 -0.128702 1.438459 -0.168019 0.134016 0.134653 0.155521 0.150614 0.158041 0.180082 0.160255 0.157359 0.157589 0.272447 0.321617 0.163990 0.178770 0.183633 -0.00000 -5.3123 10.4070 3.6926 12.2541 -109.3937 -83.1434 -85.2867 29.0753 -6.7556 0.1805 -16.7858 9.4646 7.3213 29.0753 -6.7556 0.1805 -47.5710 78.3242 2.9071 -17.8258 49.0201 50.7887 8.8867 1.9027 2.3344 -13.8801 -3754.4110 -1057.9967 -314.1294 314.1617 -76.0083 159.6070 1.0429 -21.4395 1.6676 -795.6041 -668.6756 -222.7613 -10.3196 0.4455 5.3793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-05-15T00:00:00.000 0 Single Point Dinotefuran_R/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-720.0462862 RMSD=5.758e-09 Dipole=-2.9085214,3.8348339,0.278861 Quadrupole=-22.2367086,13.2014439,9.0352648,12.1615113,-7.7765379,-5.1385567 PG=C01 [X(C7H14N4O3)] 0 -3.8070767391 -0.7674253254 -0.5425085485 0 3.2617566287 -1.810353209 0.2288969803 0 3.5242418062 -0.0683237481 -1.0424133259 0 -0.0229454764 1.187263721 0.5113424441 0 1.6494777134 1.7514507508 -0.9751930502 0 1.6889648216 -0.2990006231 0.3004361083 0 2.8460544519 -0.7091180836 -0.1946760331 0 -1.6110573739 -0.7412391817 0.4030509958 0 -2.5511410521 -1.6535025873 1.2361416356 0 -2.5738742089 -0.0282792122 -0.5769053205 0 -0.8337429642 0.2382324336 1.2851908022 0 -3.9525311403 -1.2003120149 0.8227527645 0 1.1388450772 0.8905956532 -0.0958618768 0 1.0134787118 3.0075304407 -1.3577669227 0 -0.8944843642 -1.3458084675 -0.1547465944 0 -2.3891651143 -1.5460525831 2.3111319139 0 -2.397467182 -2.7012438368 0.9730756544 0 -2.7635767347 1.00446688 -0.2528494238 0 -2.2220896565 -0.0140213006 -1.608392704 0 -0.1881984204 -0.3002908173 1.9756030039 0 -1.5279228684 0.840319911 1.8745432499 0 -4.7050769854 -1.9887789642 0.8474638873 0 -4.2945997654 -0.3576623021 1.4383567177 0 -0.5191677107 1.9970995227 0.1660401318 0 2.5463717877 1.4945983554 -1.3685605499 0 1.6427899022 3.4853159621 -2.104828597 0 0.9145999027 3.6777609818 -0.4998887354 0 0.0256635182 2.8320239098 -1.7926038949