Gaussian 16 GINC-BELVIS8 APULGAR Optimization Pirimiphos-methyl CONF12 octanol EM64L-G16RevC.01 5-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 81 81 554 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C11H20N3O3PS)] C1[X(C11H20N3O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 285.1747609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8712,-1.4706,2.011;2.2498,-.1125,.7199;1.2899,1.206,.6782;3.5741,.7523,.9505;2.3289,-.6865,-.7626;-2.394,-1.0701,-.8077;-2.6329,1.1518,-.2624;-.5385,.06,-.062;-3.8192,-1.1636,-1.0764;-1.6031,-2.2774,-.9783;-1.8446,.0744,-.3656;-4.192,-.7558,-2.4912;-1.5562,-3.1378,.2732;-2.088,2.2731,.186;-.0297,1.1816,.3753;-.7449,2.3536,.5399;-2.9691,3.4733,.3034;4.8362,.0959,1.1026;2.4901,.1608,-1.9089;-4.1143,-2.1996,-.9002;-4.368,-.5593,-.3556;-2.044,-2.8405,-1.8031;-.5933,-2.0118,-1.288;-5.2634,-.8864,-2.6505;-3.9518,.2908,-2.6785;-3.6704,-1.364,-3.2321;-1.015,-4.064,.0738;-1.0454,-2.6227,1.0874;-2.5587,-3.4057,.6116;-.293,3.2641,.9062;-3.0557,3.7853,1.3458;-2.5507,4.3173,-.2465;-3.9667,3.2679,-.0786;4.8072,-.6362,1.9116;5.5621,.8683,1.3471;5.1392,-.399,.1782;3.2362,.9392,-1.7473;1.5402,.6195,-2.1844;2.8217,-.4785,-2.7237; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6019238/Gau-2263281.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6019238/" chk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Pirimiphos-methyl CONF12 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 2 3 4 5 15 18 19 9 10 11 11 14 11 15 12 20 21 13 22 23 24 25 26 27 28 29 16 17 16 30 31 32 33 34 35 36 37 38 39 1.9117 1.6314 1.5983 1.5918 1.3541 1.4308 1.4345 1.4533 1.4533 1.3443 1.3389 1.3249 1.3411 1.307 1.5189 1.0915 1.089 1.5194 1.0917 1.0891 1.091 1.09 1.0914 1.0912 1.0904 1.0915 1.3912 1.4936 1.3828 1.0804 1.0915 1.0908 1.0878 1.0914 1.0879 1.0914 1.0902 1.0902 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 3 3 4 2 2 2 9 9 10 11 11 6 6 6 12 12 20 6 6 6 13 13 22 6 6 7 9 9 9 24 24 25 10 10 10 27 27 28 7 7 16 3 3 8 14 14 15 14 14 14 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 18 19 10 11 11 14 15 12 20 21 20 21 21 13 22 23 22 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 16 17 17 8 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.3503 116.8109 112.4965 93.0918 107.2679 106.7601 124.375 119.8657 122.4654 117.2914 121.0857 121.5654 117.705 116.4659 113.3045 107.237 109.6404 109.8033 110.1119 106.482 112.9868 107.3005 109.5954 110.0416 110.1009 106.5815 118.023 117.6008 124.3757 110.1769 111.3303 111.4342 107.8315 107.672 108.2493 110.2119 111.2228 111.4678 107.763 107.6874 108.3427 122.1537 117.6484 120.1979 118.0088 117.5292 124.4594 114.8321 122.6037 122.5618 110.5806 110.8437 111.1999 106.9055 108.4593 108.7162 111.288 106.6604 111.2787 109.113 109.3333 109.0935 112.3496 110.638 106.6048 109.4715 108.7895 108.881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 15 15 11 11 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 17 17 7 7 7 16 16 16 3 3 8 8 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 15 15 15 15 3 3 3 4 4 4 5 5 5 15 15 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 11 11 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 15 15 15 18 18 18 19 19 19 8 16 34 35 36 37 38 39 12 20 21 12 20 21 13 22 23 13 22 23 7 8 7 8 6 8 16 17 6 7 3 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 14 30 14 30 -63.612 173.5402 64.9253 54.6668 178.7317 -72.198 174.6534 42.8198 -55.958 -8.2807 172.2815 -55.4033 -174.3118 66.8084 43.5435 -79.1384 162.6223 -94.6293 26.6951 141.9174 88.0883 -150.5872 -35.365 -87.6932 33.7753 149.1261 89.5752 -148.9563 -33.6055 -4.2592 175.9911 178.5755 -1.1742 179.3698 -0.899 0.1813 -179.8732 -179.4906 0.7771 -179.3304 0.0649 177.5358 -62.8785 58.0829 57.6653 177.251 -61.7876 -59.2702 60.3155 -178.7231 175.827 -64.7192 56.3102 55.9195 175.3733 -63.5973 -61.2728 58.1809 179.2103 0.5483 179.9917 -179.3959 0.0475 116.4486 -125.1704 -4.1093 -63.6047 54.7763 175.8374 178.7123 -0.7314 -0.6857 179.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 573 A 554 A 872 573 1902.2297657318 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.10D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Berny optimization. local minimum Step number 43 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00189 0.00269 0.00442 0.00498 0.00509 0.00916 0.00981 0.01115 0.01566 0.01978 0.02159 0.02348 0.02384 0.02590 0.02886 0.03121 0.03753 0.04248 0.04320 0.04600 0.05141 0.05446 0.05522 0.05645 0.05653 0.05741 0.05759 0.06358 0.07348 0.09653 0.09705 0.10156 0.10357 0.10713 0.10742 0.12601 0.12932 0.12970 0.14033 0.14743 0.15556 0.15838 0.15887 0.15962 0.15977 0.15985 0.16001 0.16011 0.16023 0.16036 0.16073 0.16103 0.16226 0.16333 0.16483 0.17441 0.19469 0.21994 0.22551 0.22928 0.23534 0.24015 0.24283 0.24764 0.24946 0.25166 0.25502 0.27277 0.29424 0.30567 0.30947 0.31270 0.33281 0.33870 0.34569 0.34598 0.34608 0.34649 0.34657 0.34675 0.34686 0.34706 0.34720 0.34734 0.34771 0.34824 0.34852 0.34949 0.35006 0.35105 0.35128 0.35251 0.35630 0.36102 0.37843 0.38244 0.39872 0.41128 0.43833 0.45547 0.46459 0.48965 0.51825 0.53447 0.54800 0.55135 0.57192 0.58639 0.60976 0.66163 -9.52578381e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.66245 3.09918 3.04027 3.02503 2.60989 2.74504 2.75006 2.77155 2.77612 2.55870 2.55115 2.53108 2.56548 2.47723 2.88745 2.06567 2.05878 2.88632 2.06451 2.06077 2.06836 2.06543 2.06750 2.06843 2.06374 2.06774 2.63923 2.83612 2.62440 2.04106 2.06733 2.06178 2.06815 2.06312 2.05654 2.06378 2.06289 2.06176 2.05650 2.05153 2.05614 1.95784 1.63438 1.88283 1.84710 2.15946 2.09303 2.12373 2.05009 2.12078 2.11232 2.05086 2.02606 1.97045 1.86830 1.89934 1.92389 1.92531 1.87318 1.97391 1.86362 1.90325 1.92519 1.92155 1.87281 2.07399 2.03878 2.17041 1.92242 1.93282 1.93844 1.88985 1.88630 1.89260 1.92033 1.93188 1.93778 1.88735 1.88791 1.89726 2.13190 2.03520 2.11608 2.04990 2.05103 2.18207 2.00505 2.14977 2.12833 1.92027 1.95091 1.91758 1.90169 1.87200 1.89955 1.92409 1.84275 1.92919 1.91972 1.92580 1.92073 1.92887 1.91670 1.84285 1.92928 1.92299 1.92144 -1.01144 3.10605 1.22242 1.02265 -3.09843 -1.18306 3.02782 0.74127 -0.99109 -0.51325 2.64837 -1.14031 3.07013 0.99351 0.95037 -1.18263 3.02955 -1.55182 0.56834 2.58762 1.58970 -2.57333 -0.55405 -1.64151 0.47919 2.49754 1.50016 -2.66233 -0.64398 -0.06424 3.08172 3.07727 -0.05995 3.13656 -0.00976 0.00502 -3.13917 -3.13812 0.00811 -3.12166 -0.00175 3.09755 -1.09562 1.00836 1.00915 3.09917 -1.08004 -1.05643 1.03359 3.13757 3.08597 -1.11225 0.99655 1.00032 3.08529 -1.08910 -1.06328 1.02169 3.13049 0.00058 -3.13244 -3.13829 0.01187 0.99922 3.11449 -1.05797 -2.14495 -0.02968 2.08105 3.11760 -0.03245 -0.00230 3.13084 -0.00002 -0.00005 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 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 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00004 -0.00009 0.00003 0.00005 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00003 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0.00008 0.00008 0.00008 0.00016 0.00016 0.00017 -0.00042 -0.00048 -0.00054 -0.00050 -0.00056 -0.00062 0.00015 0.00018 0.00023 0.00026 -0.00010 -0.00013 -0.00004 -0.00023 0.00016 0.00019 -0.00010 -0.00010 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00015 0.00014 0.00014 -0.00014 -0.00013 -0.00012 -0.00008 -0.00006 -0.00005 -0.00004 -0.00002 -0.00001 0.00012 0.00007 0.00032 0.00027 -0.00040 -0.00039 -0.00057 -0.00060 -0.00059 -0.00076 -0.00005 0.00000 -0.00005 -0.00000 3.66240 3.09901 3.04028 3.02511 2.60992 2.74501 2.75001 2.77153 2.77614 2.55872 2.55114 2.53109 2.56551 2.47722 2.88745 2.06568 2.05878 2.88636 2.06450 2.06078 2.06836 2.06543 2.06750 2.06843 2.06372 2.06775 2.63925 2.83614 2.62437 2.04107 2.06730 2.06180 2.06816 2.06313 2.05655 2.06379 2.06289 2.06176 2.05650 2.05147 2.05622 1.95779 1.63434 1.88293 1.84708 2.15951 2.09299 2.12373 2.05011 2.12076 2.11231 2.05088 2.02602 1.97042 1.86833 1.89934 1.92389 1.92532 1.87318 1.97396 1.86358 1.90328 1.92514 1.92160 1.87277 2.07400 2.03877 2.17040 1.92241 1.93284 1.93843 1.88984 1.88631 1.89259 1.92035 1.93193 1.93772 1.88733 1.88791 1.89727 2.13188 2.03528 2.11602 2.04985 2.05103 2.18211 2.00504 2.14979 2.12833 1.92038 1.95083 1.91756 1.90168 1.87209 1.89947 1.92410 1.84276 1.92921 1.91972 1.92577 1.92074 1.92891 1.91669 1.84289 1.92924 1.92298 1.92141 -1.01150 3.10595 1.22233 1.02267 -3.09848 -1.18302 3.02814 0.74163 -0.99071 -0.51325 2.64836 -1.14035 3.07009 0.99345 0.95055 -1.18244 3.02977 -1.55174 0.56841 2.58770 1.58987 -2.57317 -0.55388 -1.64193 0.47871 2.49701 1.49965 -2.66289 -0.64460 -0.06410 3.08190 3.07751 -0.05968 3.13646 -0.00989 0.00499 -3.13940 -3.13796 0.00831 -3.12176 -0.00185 3.09770 -1.09547 1.00851 1.00929 3.09930 -1.07990 -1.05628 1.03373 3.13771 3.08582 -1.11237 0.99643 1.00024 3.08523 -1.08915 -1.06332 1.02167 3.13047 0.00070 -3.13237 -3.13797 0.01214 0.99882 3.11410 -1.05854 -2.14555 -0.03027 2.08029 3.11755 -0.03245 -0.00235 3.13083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.001272 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.827282e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 2 3 4 5 15 18 19 9 10 11 11 14 11 15 12 20 21 13 22 23 24 25 26 27 28 29 16 17 16 30 31 32 33 34 35 36 37 38 39 1.9381 1.64 1.6088 1.6008 1.3811 1.4526 1.4553 1.4666 1.4691 1.354 1.35 1.3394 1.3576 1.3109 1.528 1.0931 1.0895 1.5274 1.0925 1.0905 1.0945 1.093 1.0941 1.0946 1.0921 1.0942 1.3966 1.5008 1.3888 1.0801 1.094 1.091 1.0944 1.0918 1.0883 1.0921 1.0916 1.091 1.0883 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 3 3 4 2 2 2 9 9 10 11 11 6 6 6 12 12 20 6 6 6 13 13 22 6 6 7 9 9 9 24 24 25 10 10 10 27 27 28 7 7 16 3 3 8 14 14 15 14 14 14 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 18 19 10 11 11 14 15 12 20 21 20 21 21 13 22 23 22 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 16 17 17 8 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.5442 117.8082 112.1757 93.643 107.8781 105.831 123.7281 119.9215 121.6805 117.4615 121.5117 121.0269 117.5054 116.0844 112.8983 107.0458 108.8239 110.231 110.3124 107.3254 113.0965 106.7778 109.0484 110.3051 110.097 107.304 118.8307 116.8137 124.3551 110.1466 110.7425 111.0644 108.2802 108.0769 108.4377 110.0268 110.6888 111.0264 108.1371 108.1695 108.7049 122.1491 116.6085 121.2422 117.4506 117.5152 125.0232 114.8808 123.173 121.9444 110.0233 111.7787 109.869 108.9586 107.2576 108.8364 110.2425 105.582 110.5345 109.9921 110.3404 110.0499 110.5159 109.8186 105.5873 110.5393 110.1791 110.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 15 15 11 11 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 17 17 7 7 7 16 16 16 3 3 8 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 15 15 15 3 3 3 4 4 4 5 5 5 15 15 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 11 11 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 15 15 15 18 18 18 19 19 19 8 16 34 35 36 37 38 39 12 20 21 12 20 21 13 22 23 13 22 23 7 8 7 8 6 8 16 17 6 7 3 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 14 30 14 -57.9513 177.9638 70.0395 58.5937 -177.5268 -67.7841 173.4816 42.4718 -56.7851 -29.4069 151.7403 -65.3349 175.9053 56.9241 54.4522 -67.7597 173.5806 -88.9125 32.5633 148.2597 91.0833 -147.4408 -31.7445 -94.0516 27.4558 143.0987 85.9526 -152.54 -36.8971 -3.6809 176.5695 176.3148 -3.4348 179.7115 -0.5592 0.2878 -179.8614 -179.801 0.4647 -178.8581 -0.1005 177.4766 -62.7742 57.7749 57.82 177.5692 -61.8817 -60.529 59.2202 179.7692 176.8129 -63.727 57.0979 57.3141 176.7742 -62.4009 -60.9213 58.5388 179.3637 0.033 -179.4758 -179.811 0.6802 57.2511 178.4472 -60.6171 -122.8966 -1.7005 119.2352 178.6251 -1.8593 -0.1317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0406632042 PCM SMD-Coulomb. 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3.737855 1.787610 1.786152 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 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0.4894097 0.2049011 0.1716000 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= 570 570 570 570 570 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 39 MxSgA2= 39. 1 2.11486599e-01 4.70382318e-01 1.90282012e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002378887 -0.010709042 0.009831737 -0.002190886 0.001898552 0.000229786 0.011591296 0.004816925 0.001631999 -0.000047377 0.006679414 -0.001652256 0.000761281 -0.005296422 0.000682500 -0.001470011 -0.002660970 -0.001353217 -0.012486816 0.001648089 -0.002630544 0.007953359 -0.007819726 -0.001134879 -0.007423807 -0.002427788 0.001399851 0.004421747 -0.005075179 -0.003927508 -0.000414363 -0.001946807 -0.000673117 -0.001296878 0.001012059 -0.003974614 0.000725587 -0.002562464 0.003650416 0.000438518 0.006967549 0.002108048 -0.008837520 0.004912558 -0.000208504 0.002580749 0.004831573 0.001754211 -0.003068107 0.003734560 0.000228794 0.012126359 -0.004389860 0.001603341 0.001539785 0.005961038 -0.011463135 0.000146597 -0.001221271 0.000059450 0.000288231 0.001118995 0.000682685 -0.001085038 -0.000427853 -0.000892389 0.000593982 0.001150894 0.000394516 -0.002545993 -0.000443167 -0.000120356 0.000982481 0.001840106 0.000400851 0.001502944 -0.001326120 -0.000905739 0.001416765 -0.001851888 -0.000656588 0.000617637 0.001467303 0.000614785 -0.002089804 -0.000055624 0.000074240 0.000874413 -0.000326142 0.000195983 0.000122044 0.000341284 0.002378265 0.001284891 0.001614780 -0.001133971 -0.001424946 -0.001054641 -0.000750991 -0.000932231 0.000001298 0.001049004 -0.000389599 0.001536501 0.000127700 -0.001139120 -0.000207349 -0.001866097 0.001249893 0.000285987 0.002726386 -0.002292017 -0.000064754 0.001656063 0.000294839 -0.001952399 -0.000136705 0.012486816 0.003656648 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1561.11441575931 -1561.11445156209 -0.000035802776 -1561.11445169191 -0.000000129818 -1561.11445202380 -0.000000331895 -1561.11445203146 -0.000000007662 -1561.11445203326 -0.000000001801 -1561.11445203369 -0.000000000428 -1561.11445203367 0.000000000025 -1561.11445203355 0.000000000115 -1561.11445203367 -0.000000000117 -1561.11445203360 0.000000000069 -1561.11445203367 -0.000000000068 -1561.11445203 12 1.556560498464e+03 -7.454649152923e+03 2.448026106778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246055918 LenY= 4245727016 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) PT320054.800S Mon Feb 5 14:21:54 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.359103 0.397075 -0.071430 -0.135007 -0.136958 0.126065 -0.190863 -0.090386 -0.163712 -0.154260 -0.522771 -0.420861 -0.426043 0.158050 0.305822 -0.569294 -0.501477 -0.317811 -0.336821 0.168278 0.175868 0.167710 0.172258 0.151406 0.151276 0.145847 0.154740 0.153259 0.144011 0.161385 0.185825 0.179491 0.164116 0.191666 0.190540 0.190370 0.189965 0.185859 0.185914 -0.00000 -88.81568 -77.21512 -19.18400 -19.16640 -19.16620 -14.33777 -14.31126 -14.30300 -10.28881 -10.27752 -10.23075 -10.22742 -10.22642 -10.19690 -10.19657 -10.17171 -10.16358 -10.15414 -10.15083 -7.90369 -6.69503 -5.86832 -5.86036 -5.85994 -4.85798 -4.85695 -4.85482 -1.11967 -1.07043 -1.04754 -1.00730 -0.93260 -0.89525 -0.80202 -0.77190 -0.76426 -0.73390 -0.72759 -0.71409 -0.69929 -0.66448 -0.65138 -0.63443 -0.58437 -0.58212 -0.55312 -0.53707 -0.51877 -0.50488 -0.49138 -0.48006 -0.47668 -0.47043 -0.45956 -0.45475 -0.45000 -0.44509 -0.43780 -0.42930 -0.41703 -0.41009 -0.40182 -0.39590 -0.38677 -0.38513 -0.38082 -0.37097 -0.36902 -0.36345 -0.34910 -0.34570 -0.34125 -0.33285 -0.32735 -0.31787 -0.30068 -0.29662 -0.26367 -0.25708 -0.25325 -0.21741 -0.03597 -0.00805 -0.00198 0.00713 0.01386 0.01704 0.02112 0.02592 0.02879 0.03495 0.03607 0.04006 0.04149 0.04679 0.05003 0.05240 0.06094 0.06178 0.06366 0.06974 0.07370 0.07771 0.08044 0.08165 0.08244 0.08733 0.09436 0.09521 0.09897 0.10354 0.10587 0.10666 0.11037 0.11557 0.11581 0.11882 0.12311 0.12404 0.12661 0.13545 0.13876 0.14019 0.14539 0.14884 0.15248 0.16033 0.16330 0.16681 0.17063 0.17351 0.17563 0.17576 0.17973 0.18340 0.18474 0.18896 0.19333 0.19608 0.19728 0.19964 0.20192 0.20530 0.20878 0.21204 0.21676 0.22202 0.22409 0.22572 0.22857 0.23168 0.23586 0.24012 0.24393 0.24576 0.25147 0.25159 0.25767 0.25842 0.26479 0.26654 0.26800 0.27413 0.28132 0.28298 0.28730 0.29138 0.29970 0.30187 0.30415 0.30840 0.31143 0.31701 0.31876 0.32292 0.32466 0.32633 0.33380 0.33793 0.34216 0.34315 0.34571 0.35494 0.36360 0.36742 0.36977 0.37150 0.37505 0.37913 0.38263 0.38819 0.39031 0.39680 0.41100 0.41960 0.42330 0.42908 0.43250 0.44053 0.44615 0.45422 0.45797 0.46489 0.47429 0.47712 0.48508 0.49515 0.50233 0.50587 0.51169 0.51349 0.52441 0.53338 0.54316 0.55358 0.55959 0.56101 0.57343 0.58024 0.58610 0.59722 0.60290 0.60742 0.61103 0.61494 0.62611 0.62930 0.63620 0.64210 0.64829 0.64905 0.65548 0.66284 0.66687 0.67575 0.67745 0.68774 0.69156 0.70209 0.70368 0.70465 0.71113 0.71628 0.72647 0.72852 0.73777 0.74372 0.74762 0.75767 0.76263 0.76850 0.77479 0.78230 0.78948 0.79925 0.81462 0.82037 0.84117 0.84627 0.85500 0.86167 0.86228 0.87269 0.88221 0.88950 0.90392 0.91710 0.92396 0.93087 0.93442 0.95004 0.95178 0.96252 0.97125 0.97633 0.98813 0.99198 0.99335 0.99598 1.01542 1.02078 1.02820 1.03971 1.05006 1.05609 1.06354 1.08137 1.09373 1.10014 1.10687 1.12916 1.13922 1.15070 1.15802 1.16684 1.19101 1.21214 1.22206 1.22899 1.24107 1.24859 1.28032 1.28899 1.29550 1.31197 1.32416 1.34143 1.35082 1.35648 1.36610 1.37082 1.38621 1.39213 1.39906 1.41808 1.42731 1.45053 1.45553 1.46380 1.46985 1.47739 1.48486 1.49257 1.51379 1.51860 1.52749 1.54418 1.54810 1.55519 1.55916 1.56702 1.56960 1.57641 1.57981 1.58299 1.59043 1.59701 1.60819 1.61148 1.61459 1.62627 1.63535 1.63804 1.64298 1.65518 1.66565 1.67412 1.67681 1.69190 1.70215 1.70708 1.71107 1.72021 1.73045 1.73139 1.73920 1.75434 1.75671 1.76074 1.77334 1.78337 1.78985 1.79930 1.80233 1.81192 1.83341 1.83666 1.84423 1.85100 1.85630 1.86952 1.87961 1.89051 1.89287 1.92975 1.94199 1.95981 1.96694 1.96881 1.98878 2.00536 2.02498 2.02791 2.04556 2.05778 2.07524 2.08064 2.10911 2.11831 2.12265 2.13907 2.14758 2.17051 2.18082 2.19621 2.20012 2.22851 2.23576 2.24183 2.26297 2.27942 2.29477 2.30676 2.33284 2.35904 2.37239 2.38519 2.39732 2.41961 2.44089 2.44728 2.45203 2.46854 2.47073 2.48606 2.48842 2.49342 2.50169 2.51309 2.52695 2.52802 2.53215 2.53469 2.54985 2.55629 2.57024 2.57703 2.58666 2.59672 2.60254 2.62781 2.63174 2.63372 2.64167 2.65032 2.66433 2.67265 2.67732 2.67902 2.69099 2.71456 2.72502 2.73173 2.75836 2.76280 2.77394 2.77747 2.78160 2.78767 2.80423 2.81423 2.81922 2.83414 2.86568 2.88063 2.88188 2.90937 2.91359 2.92738 2.94596 2.95599 2.97819 2.98920 2.99382 3.00607 3.01123 3.02148 3.03589 3.04518 3.05542 3.06841 3.10000 3.10986 3.13517 3.15168 3.17728 3.27275 3.28726 3.30135 3.33705 3.40392 3.41105 3.44721 3.48720 3.52302 3.63432 3.66698 3.73057 3.77370 3.78775 3.79378 3.80045 3.80455 3.81237 3.81938 3.82359 3.83074 3.83585 3.83702 3.86100 3.89459 3.91987 3.97272 3.98543 3.99308 4.00374 4.01013 4.02967 4.18655 4.24970 4.25672 4.33015 4.45336 4.57889 4.81080 4.90175 4.99806 5.04595 5.05238 5.07240 5.15255 5.21486 5.24702 5.32675 5.45533 5.47258 5.71977 7.22671 8.01189 13.94405 13.97693 14.02155 17.36594 17.40139 17.49923 23.75460 23.86899 23.90610 23.90993 23.92480 23.92502 23.93930 23.98858 24.00519 24.01890 24.11560 35.57367 35.70148 35.73624 49.88570 49.90973 49.94916 163.34069 189.21658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.367663 0.506282 -0.050004 -0.172996 -0.131270 0.119426 -0.189523 -0.102731 -0.168214 -0.179988 -0.399187 -0.413628 -0.451369 0.158863 0.502429 -0.946408 -0.464316 -0.383161 -0.315212 0.170785 0.176905 0.170169 0.170335 0.153185 0.150776 0.146641 0.153674 0.171910 0.147228 0.164281 0.174545 0.166040 0.176261 0.198615 0.194939 0.194318 0.186517 0.192082 0.189465 -0.00000 3.08908313e-01 -3.96792510e-01 2.04522279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7852 -1.0085 5.1984 5.3533 -109.1592 -119.5549 -130.4994 -1.1571 -13.5428 -5.3123 10.5786 0.1829 -10.7616 -1.1571 -13.5428 -5.3123 -111.3223 21.2217 39.8895 32.7798 -27.7387 36.6054 -7.7100 -10.1128 9.2885 11.1812 -5144.8007 -2082.9945 -893.3996 -67.4569 -193.9349 25.6540 -32.1536 -97.4361 -27.8162 -1320.4412 -1149.3012 -530.4324 -17.0497 -27.9581 14.2385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1561.114452 4.232E-10 1.128E-5 11.8890792,-2.6491725,-9.2399066,1.8490558,-4.4886241,6.342342 C01 [X(C11H20N3O3P1S1)] 0.2741147 0.1871183 -2.0798204 -0.000007724 0.000000655 -0.000016686 -0.000022716 0.000043004 0.000016534 0.000033508 -0.000044911 0.000035232 0.000004648 0.000004396 0.000006733 -0.000010152 -0.000016653 -0.000031593 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0.000006813 0.000005329 0.000004636 0.000004612 0.000000124 -0.000011993 0.000007048 0.000001059 -0.000004410 0.000007518 0.000001987 -0.000011503 0.000006878 0.000000031 0.000004212 -0.000001125 0.000001806 0.000002836 0.000000904 0.000001333 0.000004430 -0.000004336 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7733,-.929,2.4593;2.2385,.0336,.8428;1.3276,1.3392,.4488;3.6165,.8639,.8339;2.2993,-.9272,-.4362;-2.4215,-1.0008,-.8655;-2.6968,1.2111,-.1944;-.5427,.1652,-.1982;-3.8679,-1.1505,-1.0566;-1.5723,-2.1547,-1.1903;-1.884,.1545,-.4076;-4.324,-.771,-2.4646;-1.2714,-3.0367,.0198;-2.1381,2.3387,.2643;-.038,1.2894,.2489;-.7677,2.441,.5136;-3.0604,3.4995,.4972;4.8751,.1818,1.0804;2.492,-.4006,-1.7791;-4.1121,-2.1956,-.849;-4.3853,-.543,-.3148;-2.0993,-2.7286,-1.956;-.6424,-1.7983,-1.6347;-5.3999,-.9415,-2.5712;-4.1227,.2843,-2.6655;-3.8087,-1.3715,-3.2202;-.6851,-3.9082,-.2881;-.6947,-2.4852,.7654;-2.1952,-3.3939,.4847;-.3011,3.339,.891;-3.851,3.215,1.1977;-2.529,4.3653,.895;-3.5454,3.7834,-.4419;4.9018,-.2045,2.1012;5.6476,.9367,.9479;5.0178,-.6298,.3636;3.3886,.2206,-1.8215;1.6144,.1729,-2.0811;2.6082,-1.2718,-2.4209; Gaussian 16 GINC-BELVIS8 APULGAR Optimization Pirimiphos-methyl CONF12 octanol EM64L-G16RevC.01 111 C1[X(C11H20N3O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7733,-.929,2.4593;2.2385,.0336,.8428;1.3276,1.3392,.4488;3.6165,.8639,.8339;2.2993,-.9272,-.4362;-2.4215,-1.0008,-.8655;-2.6968,1.2111,-.1944;-.5427,.1652,-.1982;-3.8679,-1.1505,-1.0566;-1.5723,-2.1547,-1.1903;-1.884,.1545,-.4076;-4.324,-.771,-2.4646;-1.2714,-3.0367,.0198;-2.1381,2.3387,.2643;-.038,1.2894,.2489;-.7677,2.441,.5136;-3.0604,3.4995,.4972;4.8751,.1818,1.0804;2.492,-.4006,-1.7791;-4.1121,-2.1956,-.849;-4.3853,-.543,-.3148;-2.0993,-2.7286,-1.956;-.6424,-1.7983,-1.6347;-5.3999,-.9415,-2.5712;-4.1227,.2843,-2.6655;-3.8087,-1.3715,-3.2202;-.6851,-3.9082,-.2881;-.6947,-2.4852,.7654;-2.1952,-3.3939,.4847;-.3011,3.339,.891;-3.851,3.215,1.1977;-2.529,4.3653,.895;-3.5454,3.7834,-.4419;4.9018,-.2045,2.1012;5.6476,.9367,.9479;5.0178,-.6298,.3636;3.3886,.2206,-1.8215;1.6144,.1729,-2.0811;2.6082,-1.2718,-2.4209; Optimization Pirimiphos-methyl CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 2 3 4 5 15 18 19 9 10 11 11 14 11 15 12 20 21 13 22 23 24 25 26 27 28 29 16 17 16 30 31 32 33 34 35 36 37 38 39 1.9381 1.64 1.6088 1.6008 1.3811 1.4526 1.4553 1.4666 1.4691 1.354 1.35 1.3394 1.3576 1.3109 1.528 1.0931 1.0895 1.5274 1.0925 1.0905 1.0945 1.093 1.0941 1.0946 1.0921 1.0942 1.3966 1.5008 1.3888 1.0801 1.094 1.091 1.0944 1.0918 1.0883 1.0921 1.0916 1.091 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 3 3 4 2 2 2 9 9 10 11 11 6 6 6 12 12 20 6 6 6 13 13 22 6 6 7 9 9 9 24 24 25 10 10 10 27 27 28 7 7 16 3 3 8 14 14 15 14 14 14 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 18 19 10 11 11 14 15 12 20 21 20 21 21 13 22 23 22 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 16 17 17 8 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.5442 117.8082 112.1757 93.643 107.8781 105.831 123.7281 119.9215 121.6805 117.4615 121.5117 121.0269 117.5054 116.0844 112.8983 107.0458 108.8239 110.231 110.3124 107.3254 113.0965 106.7778 109.0484 110.3051 110.097 107.304 118.8307 116.8137 124.3551 110.1466 110.7425 111.0644 108.2802 108.0769 108.4377 110.0268 110.6888 111.0264 108.1371 108.1695 108.7049 122.1491 116.6085 121.2422 117.4506 117.5152 125.0232 114.8808 123.173 121.9444 110.0233 111.7787 109.869 108.9586 107.2576 108.8364 110.2425 105.582 110.5345 109.9921 110.3404 110.0499 110.5159 109.8186 105.5873 110.5393 110.1791 110.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 11 11 15 15 11 11 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 17 17 7 7 7 16 16 16 3 3 8 8 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 15 15 15 15 3 3 3 4 4 4 5 5 5 15 15 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 11 11 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 15 15 15 18 18 18 19 19 19 8 16 34 35 36 37 38 39 12 20 21 12 20 21 13 22 23 13 22 23 7 8 7 8 6 8 16 17 6 7 3 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 14 30 14 30 -57.9513 177.9638 70.0395 58.5937 -177.5268 -67.7841 173.4816 42.4718 -56.7851 -29.4069 151.7403 -65.3349 175.9053 56.9241 54.4522 -67.7597 173.5806 -88.9125 32.5633 148.2597 91.0833 -147.4408 -31.7445 -94.0516 27.4558 143.0987 85.9526 -152.54 -36.8971 -3.6809 176.5695 176.3148 -3.4348 179.7115 -0.5592 0.2878 -179.8614 -179.801 0.4647 -178.8581 -0.1005 177.4766 -62.7742 57.7749 57.82 177.5692 -61.8817 -60.529 59.2202 179.7692 176.8129 -63.727 57.0979 57.3141 176.7742 -62.4009 -60.9213 58.5388 179.3637 0.033 -179.4758 -179.811 0.6802 57.2511 178.4472 -60.6171 -122.8966 -1.7005 119.2352 178.6251 -1.8593 -0.1317 179.3838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00101 0.00226 0.00260 0.00267 0.00306 0.00350 0.00388 0.00525 0.00569 0.00969 0.01340 0.01578 0.01673 0.02206 0.02440 0.02750 0.03202 0.04231 0.04327 0.04380 0.04411 0.04448 0.04454 0.04747 0.04821 0.05010 0.05408 0.05444 0.05670 0.08255 0.08337 0.08382 0.08393 0.08435 0.08460 0.10196 0.10552 0.10572 0.12031 0.12165 0.12208 0.12222 0.12244 0.12327 0.12598 0.13257 0.13339 0.13408 0.14117 0.14557 0.14738 0.15018 0.15241 0.15902 0.16138 0.16994 0.17881 0.18723 0.18750 0.18846 0.19127 0.19379 0.20672 0.21378 0.21795 0.22580 0.23171 0.23591 0.25373 0.26426 0.27626 0.28212 0.28680 0.28898 0.30340 0.31216 0.31627 0.32580 0.32876 0.33090 0.33165 0.33178 0.33192 0.33301 0.33425 0.33615 0.33644 0.33735 0.33819 0.34098 0.34179 0.34243 0.34285 0.34333 0.34417 0.35299 0.35435 0.35619 0.35925 0.36660 0.37378 0.37847 0.38800 0.40350 0.42245 0.46946 0.48847 0.50014 0.57976 0.61367 Angle between quadratic step and forces= 73.06 degrees. 1 2 0.00106561 0.00000058 0.00000037 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.66245 3.09918 3.04027 3.02503 2.60989 2.74504 2.75006 2.77155 2.77612 2.55870 2.55115 2.53108 2.56548 2.47723 2.88745 2.06567 2.05878 2.88632 2.06451 2.06077 2.06836 2.06543 2.06750 2.06843 2.06374 2.06774 2.63923 2.83612 2.62440 2.04106 2.06733 2.06178 2.06815 2.06312 2.05654 2.06378 2.06289 2.06176 2.05650 2.05153 2.05614 1.95784 1.63438 1.88283 1.84710 2.15946 2.09303 2.12373 2.05009 2.12078 2.11232 2.05086 2.02606 1.97045 1.86830 1.89934 1.92389 1.92531 1.87318 1.97391 1.86362 1.90325 1.92519 1.92155 1.87281 2.07399 2.03878 2.17041 1.92242 1.93282 1.93844 1.88985 1.88630 1.89260 1.92033 1.93188 1.93778 1.88735 1.88791 1.89726 2.13190 2.03520 2.11608 2.04990 2.05103 2.18207 2.00505 2.14977 2.12833 1.92027 1.95091 1.91758 1.90169 1.87200 1.89955 1.92409 1.84275 1.92919 1.91972 1.92580 1.92073 1.92887 1.91670 1.84285 1.92928 1.92299 1.92144 -1.01144 3.10605 1.22242 1.02265 -3.09843 -1.18306 3.02782 0.74127 -0.99109 -0.51325 2.64837 -1.14031 3.07013 0.99351 0.95037 -1.18263 3.02955 -1.55182 0.56834 2.58762 1.58970 -2.57333 -0.55405 -1.64151 0.47919 2.49754 1.50016 -2.66233 -0.64398 -0.06424 3.08172 3.07727 -0.05995 3.13656 -0.00976 0.00502 -3.13917 -3.13812 0.00811 -3.12166 -0.00175 3.09755 -1.09562 1.00836 1.00915 3.09917 -1.08004 -1.05643 1.03359 3.13757 3.08597 -1.11225 0.99655 1.00032 3.08529 -1.08910 -1.06328 1.02169 3.13049 0.00058 -3.13244 -3.13829 0.01187 0.99922 3.11449 -1.05797 -2.14495 -0.02968 2.08105 3.11760 -0.03245 -0.00230 3.13084 -0.00002 -0.00005 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3942,-.4197,-1.9954;-2.3894,.0401,-.1127;-1.3938,1.2507,.3698;-3.7046,.7422,.4919;-2.1053,-1.2304,.8188;2.5512,-1.0965,-.0615;2.6512,1.2278,-.1426;.5718,.0757,.1449;3.9932,-1.1936,-.3113;1.8136,-2.35,.1453;1.9189,.1001,-.0217;4.8215,-1.1758,.9725;1.1843,-2.8933,-1.136;1.9981,2.3965,-.1056;-.0263,1.2417,.1772;.6129,2.4689,.0572;2.8313,3.6369,-.245;-4.9885,.0676,.4105;-1.9174,-1.0979,2.2558;4.1617,-2.1257,-.857;4.2924,-.3757,-.9659;2.5255,-3.0712,.5534;1.0445,-2.1898,.9017;5.8838,-1.2954,.7374;4.6923,-.2292,1.5034;4.528,-1.9905,1.6412;.6974,-3.8531,-.9367;.43,-2.2023,-1.5185;1.9419,-3.0492,-1.9099;.0685,3.4014,.0812;3.3967,3.6051,-1.181;2.2187,4.5397,-.2315;3.5579,3.6907,.5716;-5.2978,-.0315,-.6318;-5.6883,.7051,.9473;-4.9361,-.9142,.8859;-2.7624,-.573,2.7053;-.9855,-.5683,2.4596;-1.8606,-2.1151,2.6383; 0.4894097 0.2049011 0.1716000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1561.11445203363 -1561.11445203 1 1.556560498499e+03 -7.454649152879e+03 2.448026106699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246055918 LenY= 4245727016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.83D-14 1.00D-09 XBig12= 2.09D+02 7.86D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.83D-14 1.00D-09 XBig12= 3.60D+01 1.39D+00. 117 vectors produced by pass 2 Test12= 3.83D-14 1.00D-09 XBig12= 3.19D-01 6.94D-02. 117 vectors produced by pass 3 Test12= 3.83D-14 1.00D-09 XBig12= 1.63D-03 4.53D-03. 117 vectors produced by pass 4 Test12= 3.83D-14 1.00D-09 XBig12= 1.25D-05 3.09D-04. 95 vectors produced by pass 5 Test12= 3.83D-14 1.00D-09 XBig12= 2.19D-08 1.21D-05. 32 vectors produced by pass 6 Test12= 3.83D-14 1.00D-09 XBig12= 2.93D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 3.83D-14 1.00D-09 XBig12= 3.79D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 715 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.120 -5.639 301.304 -2.160 2.656 235.404 316.410 -10.159 324.540 -7.319 7.493 268.327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75497.200S Mon Feb 5 15:14:38 2024 -88.81568 -77.21512 -19.18400 -19.16640 -19.16620 -14.33777 -14.31126 -14.30300 -10.28881 -10.27752 -10.23075 -10.22742 -10.22642 -10.19690 -10.19657 -10.17171 -10.16358 -10.15414 -10.15083 -7.90369 -6.69503 -5.86832 -5.86036 -5.85994 -4.85798 -4.85695 -4.85482 -1.11967 -1.07043 -1.04754 -1.00730 -0.93260 -0.89525 -0.80202 -0.77190 -0.76426 -0.73390 -0.72759 -0.71409 -0.69929 -0.66448 -0.65138 -0.63443 -0.58437 -0.58212 -0.55312 -0.53707 -0.51877 -0.50488 -0.49138 -0.48006 -0.47668 -0.47043 -0.45956 -0.45475 -0.45000 -0.44509 -0.43780 -0.42930 -0.41703 -0.41009 -0.40182 -0.39590 -0.38677 -0.38513 -0.38082 -0.37097 -0.36902 -0.36345 -0.34910 -0.34570 -0.34125 -0.33285 -0.32735 -0.31787 -0.30068 -0.29662 -0.26367 -0.25708 -0.25325 -0.21741 -0.03597 -0.00805 -0.00198 0.00713 0.01386 0.01704 0.02112 0.02592 0.02879 0.03495 0.03607 0.04006 0.04149 0.04679 0.05003 0.05240 0.06094 0.06178 0.06366 0.06974 0.07370 0.07771 0.08044 0.08165 0.08244 0.08733 0.09436 0.09521 0.09897 0.10354 0.10587 0.10666 0.11037 0.11557 0.11581 0.11882 0.12311 0.12404 0.12661 0.13545 0.13876 0.14019 0.14539 0.14884 0.15248 0.16033 0.16330 0.16681 0.17063 0.17351 0.17563 0.17576 0.17973 0.18340 0.18474 0.18896 0.19333 0.19608 0.19728 0.19964 0.20192 0.20530 0.20878 0.21204 0.21676 0.22202 0.22409 0.22572 0.22857 0.23168 0.23586 0.24012 0.24393 0.24576 0.25147 0.25159 0.25767 0.25842 0.26479 0.26654 0.26800 0.27413 0.28132 0.28298 0.28730 0.29138 0.29970 0.30187 0.30415 0.30840 0.31143 0.31701 0.31876 0.32292 0.32466 0.32633 0.33380 0.33793 0.34216 0.34315 0.34571 0.35494 0.36360 0.36742 0.36977 0.37150 0.37505 0.37913 0.38263 0.38819 0.39031 0.39680 0.41100 0.41960 0.42330 0.42908 0.43250 0.44053 0.44615 0.45422 0.45797 0.46489 0.47429 0.47712 0.48508 0.49515 0.50233 0.50587 0.51169 0.51349 0.52441 0.53338 0.54316 0.55358 0.55959 0.56101 0.57343 0.58024 0.58610 0.59722 0.60290 0.60742 0.61103 0.61494 0.62611 0.62930 0.63620 0.64210 0.64829 0.64905 0.65548 0.66284 0.66687 0.67575 0.67745 0.68774 0.69156 0.70209 0.70368 0.70465 0.71113 0.71628 0.72647 0.72852 0.73777 0.74372 0.74762 0.75767 0.76263 0.76850 0.77479 0.78230 0.78948 0.79925 0.81462 0.82037 0.84117 0.84627 0.85500 0.86167 0.86228 0.87269 0.88221 0.88950 0.90392 0.91710 0.92396 0.93087 0.93442 0.95004 0.95178 0.96252 0.97125 0.97633 0.98813 0.99198 0.99335 0.99598 1.01542 1.02078 1.02820 1.03971 1.05006 1.05609 1.06354 1.08137 1.09373 1.10014 1.10687 1.12916 1.13922 1.15070 1.15802 1.16684 1.19101 1.21214 1.22206 1.22899 1.24107 1.24859 1.28032 1.28899 1.29550 1.31197 1.32416 1.34143 1.35082 1.35648 1.36610 1.37082 1.38621 1.39213 1.39906 1.41808 1.42731 1.45053 1.45553 1.46380 1.46985 1.47739 1.48486 1.49257 1.51379 1.51860 1.52749 1.54418 1.54810 1.55519 1.55916 1.56702 1.56960 1.57641 1.57981 1.58299 1.59043 1.59701 1.60819 1.61148 1.61459 1.62627 1.63535 1.63804 1.64298 1.65518 1.66565 1.67412 1.67681 1.69190 1.70215 1.70708 1.71107 1.72021 1.73045 1.73139 1.73920 1.75434 1.75671 1.76074 1.77334 1.78337 1.78985 1.79930 1.80233 1.81192 1.83341 1.83666 1.84423 1.85100 1.85630 1.86952 1.87961 1.89051 1.89287 1.92975 1.94199 1.95981 1.96694 1.96881 1.98878 2.00536 2.02498 2.02791 2.04556 2.05778 2.07524 2.08064 2.10911 2.11831 2.12265 2.13907 2.14758 2.17051 2.18082 2.19621 2.20012 2.22851 2.23576 2.24183 2.26297 2.27942 2.29477 2.30676 2.33284 2.35904 2.37239 2.38519 2.39732 2.41961 2.44089 2.44728 2.45203 2.46854 2.47073 2.48606 2.48842 2.49342 2.50169 2.51309 2.52695 2.52802 2.53215 2.53469 2.54985 2.55629 2.57024 2.57703 2.58666 2.59672 2.60254 2.62781 2.63174 2.63372 2.64167 2.65032 2.66433 2.67265 2.67732 2.67902 2.69099 2.71456 2.72502 2.73173 2.75836 2.76280 2.77394 2.77747 2.78160 2.78767 2.80423 2.81423 2.81922 2.83414 2.86568 2.88063 2.88188 2.90937 2.91359 2.92738 2.94596 2.95599 2.97819 2.98920 2.99382 3.00607 3.01123 3.02148 3.03589 3.04518 3.05542 3.06841 3.10000 3.10986 3.13517 3.15168 3.17728 3.27275 3.28726 3.30135 3.33705 3.40392 3.41105 3.44721 3.48720 3.52302 3.63432 3.66698 3.73057 3.77370 3.78775 3.79378 3.80045 3.80455 3.81237 3.81938 3.82359 3.83074 3.83585 3.83702 3.86100 3.89459 3.91987 3.97272 3.98543 3.99308 4.00374 4.01013 4.02967 4.18655 4.24970 4.25672 4.33015 4.45336 4.57889 4.81080 4.90175 4.99806 5.04595 5.05238 5.07240 5.15255 5.21486 5.24702 5.32675 5.45533 5.47258 5.71977 7.22671 8.01189 13.94405 13.97693 14.02155 17.36594 17.40139 17.49923 23.75460 23.86899 23.90610 23.90993 23.92480 23.92502 23.93930 23.98858 24.00519 24.01890 24.11560 35.57367 35.70148 35.73624 49.88570 49.90973 49.94916 163.34069 189.21658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.367663 0.506282 -0.050004 -0.172996 -0.131270 0.119426 -0.189523 -0.102731 -0.168214 -0.179988 -0.399187 -0.413628 -0.451369 0.158863 0.502429 -0.946408 -0.464316 -0.383161 -0.315212 0.170785 0.176905 0.170169 0.170335 0.153185 0.150776 0.146641 0.153674 0.171910 0.147228 0.164281 0.174545 0.166040 0.176261 0.198615 0.194939 0.194318 0.186517 0.192082 0.189465 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N N N C C C C C C C C C C C -0.367663 0.506282 -0.050004 -0.172996 -0.131270 0.119426 -0.189523 -0.102731 0.179475 0.160517 -0.399187 0.036974 0.021443 0.158863 0.502429 -0.782127 0.052530 0.204711 0.252852 0.00000 3.08908295e-01 -3.96792495e-01 2.04522281e+00 3.11120354e+02 -5.63889787e+00 3.01304280e+02 -2.15991031e+00 2.65601164e+00 2.35404210e+02 -7.6375 -0.0005 -0.0002 0.0016 9.8154 14.8878 24.8257 34.4298 46.9108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8878 34.0886 46.4672 58.9608 62.2186 70.2441 81.8782 90.4096 92.5111 94.4522 123.8734 143.4404 153.3193 162.2020 179.8055 187.6559 204.5483 224.8518 233.5686 248.3857 262.1653 278.3462 301.9277 312.2591 323.2848 381.0753 399.9079 434.6856 447.2116 498.2843 536.6421 560.9420 583.4736 609.1569 630.2391 658.1227 707.5013 779.4645 781.8724 792.0846 793.8762 801.7735 806.2509 819.5590 858.0067 944.2418 975.0210 997.6296 1004.9106 1009.8053 1028.6701 1044.3696 1055.6343 1089.5567 1094.2596 1104.3191 1112.4165 1163.1368 1166.9144 1169.8457 1191.2302 1193.7185 1224.5184 1230.2493 1284.8237 1333.4809 1343.6261 1352.9003 1382.3750 1396.2761 1401.3392 1405.6471 1407.7866 1449.2736 1465.6598 1470.6644 1472.0191 1473.1008 1474.1718 1475.3332 1477.2395 1479.1358 1480.9746 1482.1114 1484.7973 1490.1950 1490.9055 1494.8493 1561.6667 1571.8500 1620.7087 3022.8503 3023.3830 3031.7092 3042.4801 3047.6346 3049.9671 3059.6454 3083.1548 3083.7320 3088.2812 3095.5055 3099.7511 3114.9760 3117.7300 3120.3519 3122.0556 3130.6529 3154.2729 3156.9424 3227.4447 4.4105 4.2552 3.7320 3.2072 2.0706 3.3528 3.1987 1.6525 2.8143 1.1701 1.6904 3.6339 1.3223 3.5882 3.2237 4.2714 2.1260 1.0642 5.1397 2.2524 3.0852 3.4079 6.6447 7.5614 3.1873 3.1600 2.5389 9.7149 5.1760 5.7857 4.1662 4.1437 3.6856 3.8277 8.7224 5.9408 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Pirimiphos-methyl CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 573 A 554 A 554 872 573 81 81 1888.9904828251 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407866426 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.938084 0.000000 3.063575 1.640015 0.000000 3.042005 1.608844 2.369247 0.000000 2.942903 1.600777 2.619930 2.560470 0.000000 5.353118 5.069915 4.610763 6.543925 4.740914 0.000000 5.621711 5.178739 4.077468 6.405899 5.439844 2.327832 0.000000 3.691002 2.972551 2.301098 4.341940 3.054000 2.309716 2.394606 0.000000 6.650867 6.503716 5.954720 7.978018 6.202421 1.466640 2.773512 3.677650 0.000000 5.100434 4.841861 4.827324 6.335006 4.130933 1.469059 3.685770 2.725034 2.509251 0.000000 4.771644 4.309645 3.528655 5.683323 4.321010 1.354008 1.350012 1.357595 2.461759 2.458050 0.000000 7.838848 7.392777 6.699410 8.752449 6.928774 2.495926 3.425020 4.506828 1.527972 3.333295 3.322922 0.000000 4.434332 4.735289 5.107564 6.306230 4.172286 2.500284 4.485701 3.290960 3.385036 1.527376 3.277422 4.541455 0.000000 5.549261 4.980195 3.611602 5.967776 5.553990 3.536809 1.339390 2.735555 4.112399 4.756691 2.299275 4.679277 5.450271 0.000000 3.617736 2.666905 1.381093 3.725451 3.293285 3.488246 2.696577 1.310893 4.724991 4.035654 2.264183 5.475222 4.504265 2.347618 0.000000 4.647515 3.865390 2.368184 4.670219 4.653301 4.059957 2.394850 2.395153 4.997622 4.966968 2.706092 5.642190 5.522927 1.396618 1.388771 0.000000 6.842953 6.341167 4.891180 7.186158 7.013786 4.745282 2.418074 4.235579 4.968789 6.085353 3.659440 5.348452 6.793380 1.500811 3.752452 2.525322 0.000000 3.571592 2.651404 3.784608 1.452612 3.188135 7.643652 7.747112 5.566633 9.098463 7.223776 6.920983 9.904473 7.018685 7.382570 5.104604 6.104608 8.620873 0.000000 4.331291 2.669680 3.057253 3.113127 1.455271 5.033675 5.659758 3.468256 6.444640 4.465603 4.619415 6.860430 4.934373 5.754741 3.656536 4.894595 7.156951 3.767635 0.000000 6.869288 6.939859 6.615867 8.480812 6.548735 2.070223 3.746649 4.328681 1.093107 2.563007 3.268356 2.164425 3.087414 5.069125 5.472520 5.877079 5.945772 9.494415 6.906621 0.000000 6.765556 6.748841 6.063222 8.205320 6.696731 2.090233 2.437689 3.909024 1.089458 3.358120 2.598329 2.162719 4.003369 3.699911 4.751180 4.762089 4.330833 9.392867 7.032878 1.758150 0.000000 6.142541 5.854871 5.837295 7.304811 4.990304 2.068390 4.356777 3.726482 2.535196 1.092492 3.279650 3.006683 2.164375 5.532484 5.025384 5.881905 6.762433 8.144454 5.150813 2.358151 3.563120 0.000000 4.832353 4.218144 4.250352 5.596329 3.293735 2.095960 3.918103 2.434824 3.340382 1.090514 2.619304 3.911380 2.160266 4.791404 3.666958 4.754173 6.201443 6.460196 3.434890 3.579713 4.162582 1.758263 0.000000 8.761344 8.423278 7.718927 9.805626 7.989807 3.432758 4.194056 5.518010 2.164421 4.246143 4.271329 1.094527 5.305487 5.425826 6.455976 6.512685 5.883088 10.962280 7.950007 2.489406 2.505890 3.803412 4.923980 0.000000 7.905544 7.268764 6.365278 8.513288 6.905019 2.790238 2.999720 4.349432 2.170771 3.824853 3.182232 1.092978 5.135169 4.091759 5.117387 5.100329 4.633331 9.746854 6.708844 3.074050 2.505765 3.697945 4.184769 1.772868 0.000000 7.975604 7.419552 6.869526 8.750166 6.727215 2.757902 4.130545 4.707423 2.175634 3.120147 3.734110 1.094074 4.439413 5.357016 5.773388 6.141933 6.172893 9.813998 6.535865 2.528567 3.075665 2.522213 3.566709 1.771479 1.774260 0.000000 4.739962 5.036249 5.668278 6.521917 4.220820 3.435348 5.501202 4.076859 4.280896 2.162411 4.237585 5.274632 1.094568 6.437378 5.265159 6.400164 7.818738 7.036745 4.961881 3.871982 5.001689 2.484720 2.503416 6.020285 5.920016 4.978867 0.000000 3.373683 3.866981 4.337704 5.459584 3.582635 2.800916 4.311856 2.824177 3.894942 2.168898 3.123786 5.152080 1.092082 5.060028 3.865888 4.933153 6.440856 6.183342 4.579830 3.790658 4.308080 3.072226 2.496992 5.971202 5.584996 5.179000 1.770575 0.000000 5.071892 5.615519 5.900356 7.212994 5.209050 2.757005 4.681759 3.983013 3.194718 2.174730 3.672053 4.484432 1.094203 5.737100 5.161617 6.007088 6.947473 7.945422 6.004587 2.624706 3.682828 2.531629 3.073982 5.061890 5.212298 4.518787 1.772654 1.776614 0.000000 4.997831 4.168660 2.616741 4.634329 5.169527 5.139626 3.383107 3.364247 6.055709 6.010680 3.785925 6.658582 6.507681 2.183550 2.163917 1.080083 2.791902 6.066042 5.377391 6.941434 5.762333 6.939379 5.734748 7.503877 6.048480 7.168938 7.352542 5.838802 7.006069 0.000000 7.099110 6.879680 5.558566 7.837359 7.593051 4.906498 2.699247 4.711208 4.913285 6.303103 3.976568 5.433699 6.864840 2.138593 4.375762 3.251810 1.093982 9.239018 7.884736 5.790701 4.086069 6.952776 6.591760 5.820731 4.856656 6.368331 7.935446 6.530057 6.850395 3.565314 0.000000 6.999026 6.441701 4.922338 7.073224 7.286627 5.648571 3.341249 4.773023 6.002183 6.911875 4.454644 6.394611 7.558922 2.158214 4.010435 2.636397 1.091049 8.506262 7.421292 6.970916 5.385266 7.657432 6.924477 6.958413 5.645449 7.175158 8.558677 7.093002 7.777236 2.452906 1.778410 0.000000 7.675449 7.011809 5.523931 7.838659 7.506707 4.932667 2.719942 4.708223 4.982504 6.301905 3.991307 5.043796 7.204029 2.136978 4.358799 3.229686 1.094419 9.284089 7.466262 6.019561 4.408958 6.840273 6.403547 5.504333 4.185765 5.861778 8.207680 6.991368 7.361735 3.535543 1.762083 1.777411 0.000000 3.231216 2.955244 4.229461 2.097483 3.705869 7.941443 8.063008 5.921701 9.368829 7.520002 7.243611 10.309402 7.103620 7.707232 5.483131 6.454630 8.926876 1.091756 4.571925 9.691171 9.602162 8.476310 6.872737 11.335788 10.217672 10.273792 7.116127 6.189206 7.946921 6.410221 9.440410 8.806501 9.681243 0.000000 4.558034 3.528278 4.367339 2.035611 4.074402 8.494322 8.426688 6.342617 9.945869 8.139717 7.692497 10.676860 8.032532 7.940365 5.739308 6.603596 9.088486 1.088276 4.379844 10.406367 10.219724 9.048877 7.328951 11.745635 10.437437 10.588745 8.068700 7.208823 8.971031 6.415711 9.771249 8.866485 9.723544 1.785693 0.000000 3.874027 2.897216 4.183473 2.101359 2.849203 7.549261 7.950743 5.645011 9.013531 6.940328 6.988855 9.761552 6.742741 7.747715 5.409007 6.551593 9.073326 1.092106 3.320120 9.342201 9.427868 7.774223 6.115176 10.827667 9.672535 9.555057 6.610236 6.019614 7.725456 6.657288 9.702242 9.065662 9.667111 1.792628 1.786610 0.000000 4.717660 2.907956 3.264008 2.741730 2.103094 6.013650 6.376619 4.253648 7.424493 5.536315 5.459361 7.802704 5.976293 6.275463 4.143808 5.259084 7.597229 3.260682 1.091635 7.940090 7.955301 6.231642 4.512163 8.896714 7.558833 7.502803 5.999471 5.539554 7.040107 5.540473 8.396165 7.718577 7.916973 4.225867 3.644915 2.855137 0.000000 4.674850 2.992942 2.800516 3.603215 2.093992 4.375332 4.819072 2.863196 5.732055 4.045413 3.878083 6.025146 4.800246 4.926663 3.066867 4.189344 6.290233 4.541711 1.091035 6.318224 6.295028 4.714376 3.029415 7.119145 5.767773 5.752531 5.015721 4.527588 5.815335 4.746241 7.062271 6.603074 6.507386 5.333001 5.101487 4.266580 1.793810 0.000000 4.962960 3.534435 4.085677 4.021401 2.037941 5.271724 6.266205 4.115010 6.619411 4.446364 5.125226 6.950448 4.911528 6.540105 4.548641 5.813153 7.963267 4.417074 1.088250 6.963257 7.339986 4.949659 3.385482 8.016356 6.912740 6.467226 4.727094 4.746976 6.001595 6.379083 8.657255 8.316426 8.206021 5.181603 5.046216 3.737855 1.787610 1.786152 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3942,-.4197,-1.9954;-2.3894,.0401,-.1127;-1.3938,1.2507,.3698;-3.7046,.7422,.4919;-2.1053,-1.2304,.8188;2.5512,-1.0965,-.0615;2.6512,1.2278,-.1426;.5718,.0757,.1449;3.9932,-1.1936,-.3113;1.8136,-2.35,.1453;1.9189,.1001,-.0217;4.8215,-1.1758,.9725;1.1843,-2.8933,-1.136;1.9981,2.3965,-.1056;-.0263,1.2417,.1772;.6129,2.4689,.0572;2.8313,3.6369,-.245;-4.9885,.0676,.4105;-1.9174,-1.0979,2.2558;4.1617,-2.1257,-.857;4.2924,-.3757,-.9659;2.5255,-3.0712,.5534;1.0445,-2.1898,.9017;5.8838,-1.2954,.7374;4.6923,-.2292,1.5034;4.528,-1.9905,1.6412;.6974,-3.8531,-.9367;.43,-2.2023,-1.5185;1.9419,-3.0492,-1.9099;.0685,3.4014,.0812;3.3967,3.6051,-1.181;2.2187,4.5397,-.2315;3.5579,3.6907,.5716;-5.2978,-.0315,-.6318;-5.6883,.7051,.9473;-4.9361,-.9142,.8859;-2.7624,-.573,2.7053;-.9855,-.5683,2.4596;-1.8606,-2.1151,2.6383; 0.4894097 0.2049011 0.1716000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1561.11445203365 -1561.11445203358 0.000000000073 -1561.11445203 2 1.556560498475e+03 -7.454649152917e+03 2.448026106760e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246055918 LenY= 4245727016 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. PT1210.300S Mon Feb 5 15:15:33 2024 -88.81568 -77.21512 -19.18400 -19.16640 -19.16620 -14.33777 -14.31126 -14.30300 -10.28881 -10.27752 -10.23075 -10.22742 -10.22642 -10.19690 -10.19657 -10.17171 -10.16358 -10.15414 -10.15083 -7.90369 -6.69503 -5.86832 -5.86036 -5.85994 -4.85798 -4.85695 -4.85482 -1.11967 -1.07043 -1.04754 -1.00730 -0.93260 -0.89525 -0.80202 -0.77190 -0.76426 -0.73390 -0.72759 -0.71409 -0.69929 -0.66448 -0.65138 -0.63443 -0.58437 -0.58212 -0.55312 -0.53707 -0.51877 -0.50488 -0.49138 -0.48006 -0.47668 -0.47043 -0.45956 -0.45475 -0.45000 -0.44509 -0.43780 -0.42930 -0.41703 -0.41009 -0.40182 -0.39590 -0.38677 -0.38513 -0.38082 -0.37097 -0.36902 -0.36345 -0.34910 -0.34570 -0.34125 -0.33285 -0.32735 -0.31787 -0.30068 -0.29662 -0.26367 -0.25708 -0.25325 -0.21741 -0.03597 -0.00805 -0.00198 0.00713 0.01386 0.01704 0.02112 0.02592 0.02879 0.03495 0.03607 0.04006 0.04149 0.04679 0.05003 0.05240 0.06094 0.06178 0.06366 0.06974 0.07370 0.07771 0.08044 0.08165 0.08244 0.08733 0.09436 0.09521 0.09897 0.10354 0.10587 0.10666 0.11037 0.11557 0.11581 0.11882 0.12311 0.12404 0.12661 0.13545 0.13876 0.14019 0.14539 0.14884 0.15248 0.16033 0.16330 0.16681 0.17063 0.17351 0.17563 0.17576 0.17973 0.18340 0.18474 0.18896 0.19333 0.19608 0.19728 0.19964 0.20192 0.20530 0.20878 0.21204 0.21676 0.22202 0.22409 0.22572 0.22857 0.23168 0.23586 0.24012 0.24393 0.24576 0.25147 0.25159 0.25767 0.25842 0.26479 0.26654 0.26800 0.27413 0.28132 0.28298 0.28730 0.29138 0.29970 0.30187 0.30415 0.30840 0.31143 0.31701 0.31876 0.32292 0.32466 0.32633 0.33380 0.33793 0.34216 0.34315 0.34571 0.35494 0.36360 0.36742 0.36977 0.37150 0.37505 0.37913 0.38263 0.38819 0.39031 0.39680 0.41100 0.41960 0.42330 0.42908 0.43250 0.44053 0.44615 0.45422 0.45797 0.46489 0.47429 0.47712 0.48508 0.49515 0.50233 0.50587 0.51169 0.51349 0.52441 0.53338 0.54316 0.55358 0.55959 0.56101 0.57343 0.58024 0.58610 0.59722 0.60290 0.60742 0.61103 0.61494 0.62611 0.62930 0.63620 0.64210 0.64829 0.64905 0.65548 0.66284 0.66687 0.67575 0.67745 0.68774 0.69156 0.70209 0.70368 0.70465 0.71113 0.71628 0.72647 0.72852 0.73777 0.74372 0.74762 0.75767 0.76263 0.76850 0.77479 0.78230 0.78948 0.79925 0.81462 0.82037 0.84117 0.84627 0.85500 0.86167 0.86228 0.87269 0.88221 0.88950 0.90392 0.91710 0.92396 0.93087 0.93442 0.95004 0.95178 0.96252 0.97125 0.97633 0.98813 0.99198 0.99335 0.99598 1.01542 1.02078 1.02820 1.03971 1.05006 1.05609 1.06354 1.08137 1.09373 1.10014 1.10687 1.12916 1.13922 1.15070 1.15802 1.16684 1.19101 1.21214 1.22206 1.22899 1.24107 1.24859 1.28032 1.28899 1.29550 1.31197 1.32416 1.34143 1.35082 1.35648 1.36610 1.37082 1.38621 1.39213 1.39906 1.41808 1.42731 1.45053 1.45553 1.46380 1.46985 1.47739 1.48486 1.49257 1.51379 1.51860 1.52749 1.54418 1.54810 1.55519 1.55916 1.56702 1.56960 1.57641 1.57981 1.58299 1.59043 1.59701 1.60819 1.61148 1.61459 1.62627 1.63535 1.63804 1.64298 1.65518 1.66565 1.67412 1.67681 1.69190 1.70215 1.70708 1.71107 1.72021 1.73045 1.73139 1.73920 1.75434 1.75671 1.76074 1.77334 1.78337 1.78985 1.79930 1.80233 1.81192 1.83341 1.83666 1.84423 1.85100 1.85630 1.86952 1.87961 1.89051 1.89287 1.92975 1.94199 1.95981 1.96694 1.96881 1.98878 2.00536 2.02498 2.02791 2.04556 2.05778 2.07524 2.08064 2.10911 2.11831 2.12265 2.13907 2.14758 2.17051 2.18082 2.19621 2.20012 2.22851 2.23576 2.24183 2.26297 2.27942 2.29477 2.30676 2.33284 2.35904 2.37239 2.38519 2.39732 2.41961 2.44089 2.44728 2.45203 2.46854 2.47073 2.48606 2.48842 2.49342 2.50169 2.51309 2.52695 2.52802 2.53215 2.53469 2.54985 2.55629 2.57024 2.57703 2.58666 2.59672 2.60254 2.62781 2.63174 2.63372 2.64167 2.65032 2.66433 2.67265 2.67732 2.67902 2.69099 2.71456 2.72502 2.73173 2.75836 2.76280 2.77394 2.77747 2.78160 2.78767 2.80423 2.81423 2.81922 2.83414 2.86568 2.88063 2.88188 2.90937 2.91359 2.92738 2.94596 2.95599 2.97819 2.98920 2.99382 3.00607 3.01123 3.02148 3.03589 3.04518 3.05542 3.06841 3.10000 3.10986 3.13517 3.15168 3.17728 3.27275 3.28726 3.30135 3.33705 3.40392 3.41105 3.44721 3.48720 3.52302 3.63432 3.66698 3.73057 3.77370 3.78775 3.79378 3.80045 3.80455 3.81237 3.81938 3.82359 3.83074 3.83585 3.83702 3.86100 3.89459 3.91987 3.97272 3.98543 3.99308 4.00374 4.01013 4.02967 4.18655 4.24970 4.25672 4.33015 4.45336 4.57889 4.81080 4.90175 4.99806 5.04595 5.05238 5.07240 5.15255 5.21486 5.24702 5.32675 5.45533 5.47258 5.71977 7.22671 8.01189 13.94405 13.97693 14.02155 17.36594 17.40139 17.49923 23.75460 23.86899 23.90610 23.90993 23.92480 23.92502 23.93930 23.98858 24.00519 24.01890 24.11560 35.57367 35.70148 35.73624 49.88570 49.90973 49.94916 163.34069 189.21658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.367663 0.506282 -0.050004 -0.172996 -0.131270 0.119426 -0.189523 -0.102731 -0.168214 -0.179988 -0.399187 -0.413628 -0.451369 0.158863 0.502429 -0.946408 -0.464316 -0.383161 -0.315212 0.170785 0.176905 0.170169 0.170335 0.153185 0.150776 0.146641 0.153674 0.171910 0.147228 0.164281 0.174545 0.166040 0.176261 0.198615 0.194939 0.194318 0.186517 0.192082 0.189465 -0.00000 0.7852 -1.0085 5.1984 5.3533 -109.1592 -119.5549 -130.4994 -1.1571 -13.5428 -5.3123 10.5786 0.1829 -10.7616 -1.1571 -13.5428 -5.3123 -111.3223 21.2217 39.8895 32.7798 -27.7387 36.6054 -7.7100 -10.1128 9.2885 11.1812 -5144.8007 -2082.9945 -893.3996 -67.4569 -193.9349 25.6540 -32.1536 -97.4361 -27.8162 -1320.4412 -1149.3012 -530.4324 -17.0497 -27.9581 14.2385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2024-02-05T00:00:00.000 0 Wavefunction Pirimiphos-methyl CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1561.114452 RMSD=1.439e-10 Dipole=0.2741147,0.1871183,-2.0798204 Quadrupole=11.8890791,-2.6491725,-9.2399066,1.8490559,-4.4886241,6.342342 PG=C01 [X(C11H20N3O3P1S1)] 0 1.7732962295 -0.9289859603 2.4592928888 0 2.2385088331 0.033588787 0.8427546157 0 1.3275973987 1.3392293261 0.4488089427 0 3.6165068515 0.8639036101 0.8338963043 0 2.2993351726 -0.9271542494 -0.4362132288 0 -2.4215298394 -1.000815096 -0.8654850656 0 -2.6967837722 1.2111192423 -0.1943773906 0 -0.5426884542 0.1651770355 -0.1982475658 0 -3.8679386838 -1.1505241464 -1.0565883107 0 -1.572253393 -2.1546636116 -1.1902874464 0 -1.8840097455 0.1544797031 -0.4075518582 0 -4.3240313464 -0.770978251 -2.4646446609 0 -1.2713638287 -3.0366808793 0.0198322299 0 -2.1380508151 2.3386832366 0.264298236 0 -0.0380396818 1.2893853178 0.2488841856 0 -0.7676711869 2.4410248033 0.5135513374 0 -3.0604075052 3.4994867492 0.4971664298 0 4.875083553 0.1817621936 1.0803724459 0 2.492011902 -0.4006399248 -1.7791474534 0 -4.1121071771 -2.1955951197 -0.8490057732 0 -4.3852653016 -0.5429747641 -0.3148493897 0 -2.0993233854 -2.7285624132 -1.9560390275 0 -0.6423543972 -1.7982622546 -1.6346812225 0 -5.3999278972 -0.9415161629 -2.5711980766 0 -4.1226544343 0.284349298 -2.6654720302 0 -3.8086625536 -1.3714662439 -3.2201625731 0 -0.6850758662 -3.9082046275 -0.2880512927 0 -0.6946629545 -2.485153783 0.7654043547 0 -2.1952487199 -3.3938956872 0.4847143252 0 -0.3010908413 3.3390133887 0.8910414378 0 -3.8510238231 3.215031309 1.1977426803 0 -2.5289566508 4.3653391289 0.8949692442 0 -3.5454371548 3.7833921901 -0.4419277762 0 4.9018100703 -0.2044791391 2.1011730726 0 5.647619014 0.9367299897 0.9478694923 0 5.0177601548 -0.6297513447 0.3635841141 0 3.3886470581 0.2205806594 -1.8215316629 0 1.6143527123 0.1728716559 -2.0810666636 0 2.608211192 -1.2718053305 -2.4209087208 Gaussian 16 5-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C11H20N3O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7733,-.929,2.4593;2.2385,.0336,.8428;1.3276,1.3392,.4488;3.6165,.8639,.8339;2.2993,-.9272,-.4362;-2.4215,-1.0008,-.8655;-2.6968,1.2111,-.1944;-.5427,.1652,-.1982;-3.8679,-1.1505,-1.0566;-1.5723,-2.1547,-1.1903;-1.884,.1545,-.4076;-4.324,-.771,-2.4646;-1.2714,-3.0367,.0198;-2.1381,2.3387,.2643;-.038,1.2894,.2489;-.7677,2.441,.5136;-3.0604,3.4995,.4972;4.8751,.1818,1.0804;2.492,-.4006,-1.7791;-4.1121,-2.1956,-.849;-4.3853,-.543,-.3148;-2.0993,-2.7286,-1.956;-.6424,-1.7983,-1.6347;-5.3999,-.9415,-2.5712;-4.1227,.2843,-2.6655;-3.8087,-1.3715,-3.2202;-.6851,-3.9082,-.2881;-.6947,-2.4852,.7654;-2.1952,-3.3939,.4847;-.3011,3.339,.891;-3.851,3.215,1.1977;-2.529,4.3653,.895;-3.5454,3.7834,-.4419;4.9018,-.2045,2.1012;5.6476,.9367,.9479;5.0178,-.6298,.3636;3.3886,.2206,-1.8215;1.6144,.1729,-2.0811;2.6082,-1.2718,-2.4209; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Pirimiphos-methyl CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 573 A 554 A 554 872 573 81 81 1888.9904828251 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407866426 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.938084 0.000000 3.063575 1.640015 0.000000 3.042005 1.608844 2.369247 0.000000 2.942903 1.600777 2.619930 2.560470 0.000000 5.353118 5.069915 4.610763 6.543925 4.740914 0.000000 5.621711 5.178739 4.077468 6.405899 5.439844 2.327832 0.000000 3.691002 2.972551 2.301098 4.341940 3.054000 2.309716 2.394606 0.000000 6.650867 6.503716 5.954720 7.978018 6.202421 1.466640 2.773512 3.677650 0.000000 5.100434 4.841861 4.827324 6.335006 4.130933 1.469059 3.685770 2.725034 2.509251 0.000000 4.771644 4.309645 3.528655 5.683323 4.321010 1.354008 1.350012 1.357595 2.461759 2.458050 0.000000 7.838848 7.392777 6.699410 8.752449 6.928774 2.495926 3.425020 4.506828 1.527972 3.333295 3.322922 0.000000 4.434332 4.735289 5.107564 6.306230 4.172286 2.500284 4.485701 3.290960 3.385036 1.527376 3.277422 4.541455 0.000000 5.549261 4.980195 3.611602 5.967776 5.553990 3.536809 1.339390 2.735555 4.112399 4.756691 2.299275 4.679277 5.450271 0.000000 3.617736 2.666905 1.381093 3.725451 3.293285 3.488246 2.696577 1.310893 4.724991 4.035654 2.264183 5.475222 4.504265 2.347618 0.000000 4.647515 3.865390 2.368184 4.670219 4.653301 4.059957 2.394850 2.395153 4.997622 4.966968 2.706092 5.642190 5.522927 1.396618 1.388771 0.000000 6.842953 6.341167 4.891180 7.186158 7.013786 4.745282 2.418074 4.235579 4.968789 6.085353 3.659440 5.348452 6.793380 1.500811 3.752452 2.525322 0.000000 3.571592 2.651404 3.784608 1.452612 3.188135 7.643652 7.747112 5.566633 9.098463 7.223776 6.920983 9.904473 7.018685 7.382570 5.104604 6.104608 8.620873 0.000000 4.331291 2.669680 3.057253 3.113127 1.455271 5.033675 5.659758 3.468256 6.444640 4.465603 4.619415 6.860430 4.934373 5.754741 3.656536 4.894595 7.156951 3.767635 0.000000 6.869288 6.939859 6.615867 8.480812 6.548735 2.070223 3.746649 4.328681 1.093107 2.563007 3.268356 2.164425 3.087414 5.069125 5.472520 5.877079 5.945772 9.494415 6.906621 0.000000 6.765556 6.748841 6.063222 8.205320 6.696731 2.090233 2.437689 3.909024 1.089458 3.358120 2.598329 2.162719 4.003369 3.699911 4.751180 4.762089 4.330833 9.392867 7.032878 1.758150 0.000000 6.142541 5.854871 5.837295 7.304811 4.990304 2.068390 4.356777 3.726482 2.535196 1.092492 3.279650 3.006683 2.164375 5.532484 5.025384 5.881905 6.762433 8.144454 5.150813 2.358151 3.563120 0.000000 4.832353 4.218144 4.250352 5.596329 3.293735 2.095960 3.918103 2.434824 3.340382 1.090514 2.619304 3.911380 2.160266 4.791404 3.666958 4.754173 6.201443 6.460196 3.434890 3.579713 4.162582 1.758263 0.000000 8.761344 8.423278 7.718927 9.805626 7.989807 3.432758 4.194056 5.518010 2.164421 4.246143 4.271329 1.094527 5.305487 5.425826 6.455976 6.512685 5.883088 10.962280 7.950007 2.489406 2.505890 3.803412 4.923980 0.000000 7.905544 7.268764 6.365278 8.513288 6.905019 2.790238 2.999720 4.349432 2.170771 3.824853 3.182232 1.092978 5.135169 4.091759 5.117387 5.100329 4.633331 9.746854 6.708844 3.074050 2.505765 3.697945 4.184769 1.772868 0.000000 7.975604 7.419552 6.869526 8.750166 6.727215 2.757902 4.130545 4.707423 2.175634 3.120147 3.734110 1.094074 4.439413 5.357016 5.773388 6.141933 6.172893 9.813998 6.535865 2.528567 3.075665 2.522213 3.566709 1.771479 1.774260 0.000000 4.739962 5.036249 5.668278 6.521917 4.220820 3.435348 5.501202 4.076859 4.280896 2.162411 4.237585 5.274632 1.094568 6.437378 5.265159 6.400164 7.818738 7.036745 4.961881 3.871982 5.001689 2.484720 2.503416 6.020285 5.920016 4.978867 0.000000 3.373683 3.866981 4.337704 5.459584 3.582635 2.800916 4.311856 2.824177 3.894942 2.168898 3.123786 5.152080 1.092082 5.060028 3.865888 4.933153 6.440856 6.183342 4.579830 3.790658 4.308080 3.072226 2.496992 5.971202 5.584996 5.179000 1.770575 0.000000 5.071892 5.615519 5.900356 7.212994 5.209050 2.757005 4.681759 3.983013 3.194718 2.174730 3.672053 4.484432 1.094203 5.737100 5.161617 6.007088 6.947473 7.945422 6.004587 2.624706 3.682828 2.531629 3.073982 5.061890 5.212298 4.518787 1.772654 1.776614 0.000000 4.997831 4.168660 2.616741 4.634329 5.169527 5.139626 3.383107 3.364247 6.055709 6.010680 3.785925 6.658582 6.507681 2.183550 2.163917 1.080083 2.791902 6.066042 5.377391 6.941434 5.762333 6.939379 5.734748 7.503877 6.048480 7.168938 7.352542 5.838802 7.006069 0.000000 7.099110 6.879680 5.558566 7.837359 7.593051 4.906498 2.699247 4.711208 4.913285 6.303103 3.976568 5.433699 6.864840 2.138593 4.375762 3.251810 1.093982 9.239018 7.884736 5.790701 4.086069 6.952776 6.591760 5.820731 4.856656 6.368331 7.935446 6.530057 6.850395 3.565314 0.000000 6.999026 6.441701 4.922338 7.073224 7.286627 5.648571 3.341249 4.773023 6.002183 6.911875 4.454644 6.394611 7.558922 2.158214 4.010435 2.636397 1.091049 8.506262 7.421292 6.970916 5.385266 7.657432 6.924477 6.958413 5.645449 7.175158 8.558677 7.093002 7.777236 2.452906 1.778410 0.000000 7.675449 7.011809 5.523931 7.838659 7.506707 4.932667 2.719942 4.708223 4.982504 6.301905 3.991307 5.043796 7.204029 2.136978 4.358799 3.229686 1.094419 9.284089 7.466262 6.019561 4.408958 6.840273 6.403547 5.504333 4.185765 5.861778 8.207680 6.991368 7.361735 3.535543 1.762083 1.777411 0.000000 3.231216 2.955244 4.229461 2.097483 3.705869 7.941443 8.063008 5.921701 9.368829 7.520002 7.243611 10.309402 7.103620 7.707232 5.483131 6.454630 8.926876 1.091756 4.571925 9.691171 9.602162 8.476310 6.872737 11.335788 10.217672 10.273792 7.116127 6.189206 7.946921 6.410221 9.440410 8.806501 9.681243 0.000000 4.558034 3.528278 4.367339 2.035611 4.074402 8.494322 8.426688 6.342617 9.945869 8.139717 7.692497 10.676860 8.032532 7.940365 5.739308 6.603596 9.088486 1.088276 4.379844 10.406367 10.219724 9.048877 7.328951 11.745635 10.437437 10.588745 8.068700 7.208823 8.971031 6.415711 9.771249 8.866485 9.723544 1.785693 0.000000 3.874027 2.897216 4.183473 2.101359 2.849203 7.549261 7.950743 5.645011 9.013531 6.940328 6.988855 9.761552 6.742741 7.747715 5.409007 6.551593 9.073326 1.092106 3.320120 9.342201 9.427868 7.774223 6.115176 10.827667 9.672535 9.555057 6.610236 6.019614 7.725456 6.657288 9.702242 9.065662 9.667111 1.792628 1.786610 0.000000 4.717660 2.907956 3.264008 2.741730 2.103094 6.013650 6.376619 4.253648 7.424493 5.536315 5.459361 7.802704 5.976293 6.275463 4.143808 5.259084 7.597229 3.260682 1.091635 7.940090 7.955301 6.231642 4.512163 8.896714 7.558833 7.502803 5.999471 5.539554 7.040107 5.540473 8.396165 7.718577 7.916973 4.225867 3.644915 2.855137 0.000000 4.674850 2.992942 2.800516 3.603215 2.093992 4.375332 4.819072 2.863196 5.732055 4.045413 3.878083 6.025146 4.800246 4.926663 3.066867 4.189344 6.290233 4.541711 1.091035 6.318224 6.295028 4.714376 3.029415 7.119145 5.767773 5.752531 5.015721 4.527588 5.815335 4.746241 7.062271 6.603074 6.507386 5.333001 5.101487 4.266580 1.793810 0.000000 4.962960 3.534435 4.085677 4.021401 2.037941 5.271724 6.266205 4.115010 6.619411 4.446364 5.125226 6.950448 4.911528 6.540105 4.548641 5.813153 7.963267 4.417074 1.088250 6.963257 7.339986 4.949659 3.385482 8.016356 6.912740 6.467226 4.727094 4.746976 6.001595 6.379083 8.657255 8.316426 8.206021 5.181603 5.046216 3.737855 1.787610 1.786152 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3942,-.4197,-1.9954;-2.3894,.0401,-.1127;-1.3938,1.2507,.3698;-3.7046,.7422,.4919;-2.1053,-1.2304,.8188;2.5512,-1.0965,-.0615;2.6512,1.2278,-.1426;.5718,.0757,.1449;3.9932,-1.1936,-.3113;1.8136,-2.35,.1453;1.9189,.1001,-.0217;4.8215,-1.1758,.9725;1.1843,-2.8933,-1.136;1.9981,2.3965,-.1056;-.0263,1.2417,.1772;.6129,2.4689,.0572;2.8313,3.6369,-.245;-4.9885,.0676,.4105;-1.9174,-1.0979,2.2558;4.1617,-2.1257,-.857;4.2924,-.3757,-.9659;2.5255,-3.0712,.5534;1.0445,-2.1898,.9017;5.8838,-1.2954,.7374;4.6923,-.2292,1.5034;4.528,-1.9905,1.6412;.6974,-3.8531,-.9367;.43,-2.2023,-1.5185;1.9419,-3.0492,-1.9099;.0685,3.4014,.0812;3.3967,3.6051,-1.181;2.2187,4.5397,-.2315;3.5579,3.6907,.5716;-5.2978,-.0315,-.6318;-5.6883,.7051,.9473;-4.9361,-.9142,.8859;-2.7624,-.573,2.7053;-.9855,-.5683,2.4596;-1.8606,-2.1151,2.6383; 0.4894097 0.2049011 0.1716000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1561.11445203365 -1561.11445203 1 1.556560498471e+03 -7.454649152857e+03 2.448026106704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246055918 LenY= 4245727016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1804 296.58 0.0770 0.000 81 82 0.69948 -1560.96082431 2 Singlet-A 4.8155 257.47 0.0045 0.000 78 82 0.53335 79 82 0.28771 80 82 -0.35513 3 Singlet-A 5.2095 237.99 0.4505 0.000 81 83 0.66934 81 84 -0.12428 81 85 -0.10126 4 Singlet-A 5.2270 237.20 0.0412 0.000 81 83 0.14544 81 84 0.64904 81 85 0.18013 81 86 -0.10104 5 Singlet-A 5.2446 236.41 0.0035 0.000 78 82 0.24440 79 82 0.27684 80 82 0.59221 6 Singlet-A 5.3467 231.89 0.0429 0.000 78 82 -0.37910 79 82 0.57007 80 82 -0.11213 7 Singlet-A 5.4928 225.72 0.0055 0.000 81 84 -0.20361 81 85 0.66494 8 Singlet-A 5.5972 221.51 0.0189 0.000 78 83 0.53292 79 83 0.28368 80 83 -0.32590 9 Singlet-A 5.7340 216.23 0.0126 0.000 81 87 0.69300 10 Singlet-A 5.7709 214.84 0.0096 0.000 81 86 0.63240 81 88 0.18973 81 89 0.18869 PT27323.300S Mon Feb 5 15:34:43 2024 -88.81568 -77.21512 -19.18400 -19.16640 -19.16620 -14.33777 -14.31126 -14.30300 -10.28881 -10.27752 -10.23075 -10.22742 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1.96694 1.96881 1.98878 2.00536 2.02498 2.02791 2.04556 2.05778 2.07524 2.08064 2.10911 2.11831 2.12265 2.13907 2.14758 2.17051 2.18082 2.19621 2.20012 2.22851 2.23576 2.24183 2.26297 2.27942 2.29477 2.30676 2.33284 2.35904 2.37239 2.38519 2.39732 2.41961 2.44089 2.44728 2.45203 2.46854 2.47073 2.48606 2.48842 2.49342 2.50169 2.51309 2.52695 2.52802 2.53215 2.53469 2.54985 2.55629 2.57024 2.57703 2.58666 2.59672 2.60254 2.62781 2.63174 2.63372 2.64167 2.65032 2.66433 2.67265 2.67732 2.67902 2.69099 2.71456 2.72502 2.73173 2.75836 2.76280 2.77394 2.77747 2.78160 2.78767 2.80423 2.81423 2.81922 2.83414 2.86568 2.88063 2.88188 2.90937 2.91359 2.92738 2.94596 2.95599 2.97819 2.98920 2.99382 3.00607 3.01123 3.02148 3.03589 3.04518 3.05542 3.06841 3.10000 3.10986 3.13517 3.15168 3.17728 3.27275 3.28726 3.30135 3.33705 3.40392 3.41105 3.44721 3.48720 3.52302 3.63432 3.66698 3.73057 3.77370 3.78775 3.79378 3.80045 3.80455 3.81237 3.81938 3.82359 3.83074 3.83585 3.83702 3.86100 3.89459 3.91987 3.97272 3.98543 3.99308 4.00374 4.01013 4.02967 4.18655 4.24970 4.25672 4.33015 4.45336 4.57889 4.81080 4.90175 4.99806 5.04595 5.05238 5.07240 5.15255 5.21486 5.24702 5.32675 5.45533 5.47258 5.71977 7.22671 8.01189 13.94405 13.97693 14.02155 17.36594 17.40139 17.49923 23.75460 23.86899 23.90610 23.90993 23.92480 23.92502 23.93930 23.98858 24.00519 24.01890 24.11560 35.57367 35.70148 35.73624 49.88570 49.90973 49.94916 163.34069 189.21658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.367663 0.506282 -0.050004 -0.172996 -0.131270 0.119426 -0.189523 -0.102731 -0.168214 -0.179988 -0.399187 -0.413628 -0.451369 0.158863 0.502429 -0.946408 -0.464316 -0.383161 -0.315212 0.170785 0.176905 0.170169 0.170335 0.153185 0.150776 0.146641 0.153674 0.171910 0.147228 0.164281 0.174545 0.166040 0.176261 0.198615 0.194939 0.194318 0.186517 0.192082 0.189465 -0.00000 0.7852 -1.0085 5.1984 5.3533 -109.1592 -119.5549 -130.4994 -1.1571 -13.5428 -5.3123 10.5786 0.1829 -10.7616 -1.1571 -13.5428 -5.3123 -111.3223 21.2217 39.8895 32.7798 -27.7387 36.6054 -7.7100 -10.1128 9.2885 11.1812 -5144.8007 -2082.9945 -893.3996 -67.4569 -193.9349 25.6540 -32.1536 -97.4361 -27.8162 -1320.4412 -1149.3012 -530.4324 -17.0497 -27.9581 14.2385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2024-02-05T00:00:00.000 0 Electronic spectrum Pirimiphos-methyl CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1561.114452 RMSD=3.606e-09 PG=C01 [X(C11H20N3O3P1S1)] 0 1.7732962295 -0.9289859603 2.4592928888 0 2.2385088331 0.033588787 0.8427546157 0 1.3275973987 1.3392293261 0.4488089427 0 3.6165068515 0.8639036101 0.8338963043 0 2.2993351726 -0.9271542494 -0.4362132288 0 -2.4215298394 -1.000815096 -0.8654850656 0 -2.6967837722 1.2111192423 -0.1943773906 0 -0.5426884542 0.1651770355 -0.1982475658 0 -3.8679386838 -1.1505241464 -1.0565883107 0 -1.572253393 -2.1546636116 -1.1902874464 0 -1.8840097455 0.1544797031 -0.4075518582 0 -4.3240313464 -0.770978251 -2.4646446609 0 -1.2713638287 -3.0366808793 0.0198322299 0 -2.1380508151 2.3386832366 0.264298236 0 -0.0380396818 1.2893853178 0.2488841856 0 -0.7676711869 2.4410248033 0.5135513374 0 -3.0604075052 3.4994867492 0.4971664298 0 4.875083553 0.1817621936 1.0803724459 0 2.492011902 -0.4006399248 -1.7791474534 0 -4.1121071771 -2.1955951197 -0.8490057732 0 -4.3852653016 -0.5429747641 -0.3148493897 0 -2.0993233854 -2.7285624132 -1.9560390275 0 -0.6423543972 -1.7982622546 -1.6346812225 0 -5.3999278972 -0.9415161629 -2.5711980766 0 -4.1226544343 0.284349298 -2.6654720302 0 -3.8086625536 -1.3714662439 -3.2201625731 0 -0.6850758662 -3.9082046275 -0.2880512927 0 -0.6946629545 -2.485153783 0.7654043547 0 -2.1952487199 -3.3938956872 0.4847143252 0 -0.3010908413 3.3390133887 0.8910414378 0 -3.8510238231 3.215031309 1.1977426803 0 -2.5289566508 4.3653391289 0.8949692442 0 -3.5454371548 3.7833921901 -0.4419277762 0 4.9018100703 -0.2044791391 2.1011730726 0 5.647619014 0.9367299897 0.9478694923 0 5.0177601548 -0.6297513447 0.3635841141 0 3.3886470581 0.2205806594 -1.8215316629 0 1.6143527123 0.1728716559 -2.0810666636 0 2.608211192 -1.2718053305 -2.4209087208 Gaussian 16 5-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C11H20N3O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7733,-.929,2.4593;2.2385,.0336,.8428;1.3276,1.3392,.4488;3.6165,.8639,.8339;2.2993,-.9272,-.4362;-2.4215,-1.0008,-.8655;-2.6968,1.2111,-.1944;-.5427,.1652,-.1982;-3.8679,-1.1505,-1.0566;-1.5723,-2.1547,-1.1903;-1.884,.1545,-.4076;-4.324,-.771,-2.4646;-1.2714,-3.0367,.0198;-2.1381,2.3387,.2643;-.038,1.2894,.2489;-.7677,2.441,.5136;-3.0604,3.4995,.4972;4.8751,.1818,1.0804;2.492,-.4006,-1.7791;-4.1121,-2.1956,-.849;-4.3853,-.543,-.3148;-2.0993,-2.7286,-1.956;-.6424,-1.7983,-1.6347;-5.3999,-.9415,-2.5712;-4.1227,.2843,-2.6655;-3.8087,-1.3715,-3.2202;-.6851,-3.9082,-.2881;-.6947,-2.4852,.7654;-2.1952,-3.3939,.4847;-.3011,3.339,.891;-3.851,3.215,1.1977;-2.529,4.3653,.895;-3.5454,3.7834,-.4419;4.9018,-.2045,2.1012;5.6476,.9367,.9479;5.0178,-.6298,.3636;3.3886,.2206,-1.8215;1.6144,.1729,-2.0811;2.6082,-1.2718,-2.4209; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octan #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Pirimiphos-methyl CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1051 A 937 A 937 1350 1051 81 81 1888.9904828251 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407866426 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.938084 0.000000 3.063575 1.640015 0.000000 3.042005 1.608844 2.369247 0.000000 2.942903 1.600777 2.619930 2.560470 0.000000 5.353118 5.069915 4.610763 6.543925 4.740914 0.000000 5.621711 5.178739 4.077468 6.405899 5.439844 2.327832 0.000000 3.691002 2.972551 2.301098 4.341940 3.054000 2.309716 2.394606 0.000000 6.650867 6.503716 5.954720 7.978018 6.202421 1.466640 2.773512 3.677650 0.000000 5.100434 4.841861 4.827324 6.335006 4.130933 1.469059 3.685770 2.725034 2.509251 0.000000 4.771644 4.309645 3.528655 5.683323 4.321010 1.354008 1.350012 1.357595 2.461759 2.458050 0.000000 7.838848 7.392777 6.699410 8.752449 6.928774 2.495926 3.425020 4.506828 1.527972 3.333295 3.322922 0.000000 4.434332 4.735289 5.107564 6.306230 4.172286 2.500284 4.485701 3.290960 3.385036 1.527376 3.277422 4.541455 0.000000 5.549261 4.980195 3.611602 5.967776 5.553990 3.536809 1.339390 2.735555 4.112399 4.756691 2.299275 4.679277 5.450271 0.000000 3.617736 2.666905 1.381093 3.725451 3.293285 3.488246 2.696577 1.310893 4.724991 4.035654 2.264183 5.475222 4.504265 2.347618 0.000000 4.647515 3.865390 2.368184 4.670219 4.653301 4.059957 2.394850 2.395153 4.997622 4.966968 2.706092 5.642190 5.522927 1.396618 1.388771 0.000000 6.842953 6.341167 4.891180 7.186158 7.013786 4.745282 2.418074 4.235579 4.968789 6.085353 3.659440 5.348452 6.793380 1.500811 3.752452 2.525322 0.000000 3.571592 2.651404 3.784608 1.452612 3.188135 7.643652 7.747112 5.566633 9.098463 7.223776 6.920983 9.904473 7.018685 7.382570 5.104604 6.104608 8.620873 0.000000 4.331291 2.669680 3.057253 3.113127 1.455271 5.033675 5.659758 3.468256 6.444640 4.465603 4.619415 6.860430 4.934373 5.754741 3.656536 4.894595 7.156951 3.767635 0.000000 6.869288 6.939859 6.615867 8.480812 6.548735 2.070223 3.746649 4.328681 1.093107 2.563007 3.268356 2.164425 3.087414 5.069125 5.472520 5.877079 5.945772 9.494415 6.906621 0.000000 6.765556 6.748841 6.063222 8.205320 6.696731 2.090233 2.437689 3.909024 1.089458 3.358120 2.598329 2.162719 4.003369 3.699911 4.751180 4.762089 4.330833 9.392867 7.032878 1.758150 0.000000 6.142541 5.854871 5.837295 7.304811 4.990304 2.068390 4.356777 3.726482 2.535196 1.092492 3.279650 3.006683 2.164375 5.532484 5.025384 5.881905 6.762433 8.144454 5.150813 2.358151 3.563120 0.000000 4.832353 4.218144 4.250352 5.596329 3.293735 2.095960 3.918103 2.434824 3.340382 1.090514 2.619304 3.911380 2.160266 4.791404 3.666958 4.754173 6.201443 6.460196 3.434890 3.579713 4.162582 1.758263 0.000000 8.761344 8.423278 7.718927 9.805626 7.989807 3.432758 4.194056 5.518010 2.164421 4.246143 4.271329 1.094527 5.305487 5.425826 6.455976 6.512685 5.883088 10.962280 7.950007 2.489406 2.505890 3.803412 4.923980 0.000000 7.905544 7.268764 6.365278 8.513288 6.905019 2.790238 2.999720 4.349432 2.170771 3.824853 3.182232 1.092978 5.135169 4.091759 5.117387 5.100329 4.633331 9.746854 6.708844 3.074050 2.505765 3.697945 4.184769 1.772868 0.000000 7.975604 7.419552 6.869526 8.750166 6.727215 2.757902 4.130545 4.707423 2.175634 3.120147 3.734110 1.094074 4.439413 5.357016 5.773388 6.141933 6.172893 9.813998 6.535865 2.528567 3.075665 2.522213 3.566709 1.771479 1.774260 0.000000 4.739962 5.036249 5.668278 6.521917 4.220820 3.435348 5.501202 4.076859 4.280896 2.162411 4.237585 5.274632 1.094568 6.437378 5.265159 6.400164 7.818738 7.036745 4.961881 3.871982 5.001689 2.484720 2.503416 6.020285 5.920016 4.978867 0.000000 3.373683 3.866981 4.337704 5.459584 3.582635 2.800916 4.311856 2.824177 3.894942 2.168898 3.123786 5.152080 1.092082 5.060028 3.865888 4.933153 6.440856 6.183342 4.579830 3.790658 4.308080 3.072226 2.496992 5.971202 5.584996 5.179000 1.770575 0.000000 5.071892 5.615519 5.900356 7.212994 5.209050 2.757005 4.681759 3.983013 3.194718 2.174730 3.672053 4.484432 1.094203 5.737100 5.161617 6.007088 6.947473 7.945422 6.004587 2.624706 3.682828 2.531629 3.073982 5.061890 5.212298 4.518787 1.772654 1.776614 0.000000 4.997831 4.168660 2.616741 4.634329 5.169527 5.139626 3.383107 3.364247 6.055709 6.010680 3.785925 6.658582 6.507681 2.183550 2.163917 1.080083 2.791902 6.066042 5.377391 6.941434 5.762333 6.939379 5.734748 7.503877 6.048480 7.168938 7.352542 5.838802 7.006069 0.000000 7.099110 6.879680 5.558566 7.837359 7.593051 4.906498 2.699247 4.711208 4.913285 6.303103 3.976568 5.433699 6.864840 2.138593 4.375762 3.251810 1.093982 9.239018 7.884736 5.790701 4.086069 6.952776 6.591760 5.820731 4.856656 6.368331 7.935446 6.530057 6.850395 3.565314 0.000000 6.999026 6.441701 4.922338 7.073224 7.286627 5.648571 3.341249 4.773023 6.002183 6.911875 4.454644 6.394611 7.558922 2.158214 4.010435 2.636397 1.091049 8.506262 7.421292 6.970916 5.385266 7.657432 6.924477 6.958413 5.645449 7.175158 8.558677 7.093002 7.777236 2.452906 1.778410 0.000000 7.675449 7.011809 5.523931 7.838659 7.506707 4.932667 2.719942 4.708223 4.982504 6.301905 3.991307 5.043796 7.204029 2.136978 4.358799 3.229686 1.094419 9.284089 7.466262 6.019561 4.408958 6.840273 6.403547 5.504333 4.185765 5.861778 8.207680 6.991368 7.361735 3.535543 1.762083 1.777411 0.000000 3.231216 2.955244 4.229461 2.097483 3.705869 7.941443 8.063008 5.921701 9.368829 7.520002 7.243611 10.309402 7.103620 7.707232 5.483131 6.454630 8.926876 1.091756 4.571925 9.691171 9.602162 8.476310 6.872737 11.335788 10.217672 10.273792 7.116127 6.189206 7.946921 6.410221 9.440410 8.806501 9.681243 0.000000 4.558034 3.528278 4.367339 2.035611 4.074402 8.494322 8.426688 6.342617 9.945869 8.139717 7.692497 10.676860 8.032532 7.940365 5.739308 6.603596 9.088486 1.088276 4.379844 10.406367 10.219724 9.048877 7.328951 11.745635 10.437437 10.588745 8.068700 7.208823 8.971031 6.415711 9.771249 8.866485 9.723544 1.785693 0.000000 3.874027 2.897216 4.183473 2.101359 2.849203 7.549261 7.950743 5.645011 9.013531 6.940328 6.988855 9.761552 6.742741 7.747715 5.409007 6.551593 9.073326 1.092106 3.320120 9.342201 9.427868 7.774223 6.115176 10.827667 9.672535 9.555057 6.610236 6.019614 7.725456 6.657288 9.702242 9.065662 9.667111 1.792628 1.786610 0.000000 4.717660 2.907956 3.264008 2.741730 2.103094 6.013650 6.376619 4.253648 7.424493 5.536315 5.459361 7.802704 5.976293 6.275463 4.143808 5.259084 7.597229 3.260682 1.091635 7.940090 7.955301 6.231642 4.512163 8.896714 7.558833 7.502803 5.999471 5.539554 7.040107 5.540473 8.396165 7.718577 7.916973 4.225867 3.644915 2.855137 0.000000 4.674850 2.992942 2.800516 3.603215 2.093992 4.375332 4.819072 2.863196 5.732055 4.045413 3.878083 6.025146 4.800246 4.926663 3.066867 4.189344 6.290233 4.541711 1.091035 6.318224 6.295028 4.714376 3.029415 7.119145 5.767773 5.752531 5.015721 4.527588 5.815335 4.746241 7.062271 6.603074 6.507386 5.333001 5.101487 4.266580 1.793810 0.000000 4.962960 3.534435 4.085677 4.021401 2.037941 5.271724 6.266205 4.115010 6.619411 4.446364 5.125226 6.950448 4.911528 6.540105 4.548641 5.813153 7.963267 4.417074 1.088250 6.963257 7.339986 4.949659 3.385482 8.016356 6.912740 6.467226 4.727094 4.746976 6.001595 6.379083 8.657255 8.316426 8.206021 5.181603 5.046216 3.737855 1.787610 1.786152 0.000000 C11H20N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1747609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;6;7;8;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3942,-.4197,-1.9954;-2.3894,.0401,-.1127;-1.3938,1.2507,.3698;-3.7046,.7422,.4919;-2.1053,-1.2304,.8188;2.5512,-1.0965,-.0615;2.6512,1.2278,-.1426;.5718,.0757,.1449;3.9932,-1.1936,-.3113;1.8136,-2.35,.1453;1.9189,.1001,-.0217;4.8215,-1.1758,.9725;1.1843,-2.8933,-1.136;1.9981,2.3965,-.1056;-.0263,1.2417,.1772;.6129,2.4689,.0572;2.8313,3.6369,-.245;-4.9885,.0676,.4105;-1.9174,-1.0979,2.2558;4.1617,-2.1257,-.857;4.2924,-.3757,-.9659;2.5255,-3.0712,.5534;1.0445,-2.1898,.9017;5.8838,-1.2954,.7374;4.6923,-.2292,1.5034;4.528,-1.9905,1.6412;.6974,-3.8531,-.9367;.43,-2.2023,-1.5185;1.9419,-3.0492,-1.9099;.0685,3.4014,.0812;3.3967,3.6051,-1.181;2.2187,4.5397,-.2315;3.5579,3.6907,.5716;-5.2978,-.0315,-.6318;-5.6883,.7051,.9473;-4.9361,-.9142,.8859;-2.7624,-.573,2.7053;-.9855,-.5683,2.4596;-1.8606,-2.1151,2.6383; 0.4894097 0.2049011 0.1716000 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= 937 RedAO= T EigKep= 3.64D-06 NBF= 937 NBsUse= 936 1.00D-06 EigRej= 7.46D-07 NBFU= 936 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= 1039 1039 1039 1039 1039 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1561.11986063931 -1561.20848412009 -0.088623480786 -1561.20613649910 0.002347620994 -1561.21078326896 -0.004646769860 -1561.21083047080 -0.000047201836 -1561.21083798927 -0.000007518470 -1561.21083926714 -0.000001277873 -1561.21083931139 -0.000000044248 -1561.21083932187 -0.000000010478 -1561.21083932226 -0.000000000393 -1561.21083932218 0.000000000076 -1561.21083932 11 1.556224488468e+03 -7.455033773797e+03 2.448650350359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244488574 LenY= 4243382922 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. PT27255.600S Mon Feb 5 15:53:47 2024 -88.81220 -77.19915 -19.18122 -19.16402 -19.16378 -14.33639 -14.30844 -14.30093 -10.28498 -10.27421 -10.22836 -10.22436 -10.22356 -10.19532 -10.19505 -10.16899 -10.16196 -10.15293 -10.14970 -7.89969 -6.67513 -5.86329 -5.85699 -5.85663 -4.83850 -4.83756 -4.83512 -1.11141 -1.06361 -1.04115 -1.00335 -0.92959 -0.89119 -0.79828 -0.76706 -0.76064 -0.73247 -0.72457 -0.71003 -0.69402 -0.66165 -0.64820 -0.63256 -0.58205 -0.57861 -0.54870 -0.53351 -0.51546 -0.50222 -0.48858 -0.47836 -0.47470 -0.46872 -0.45757 -0.45315 -0.44807 -0.44365 -0.43682 -0.42838 -0.41627 -0.40832 -0.39939 -0.39397 -0.38614 -0.38340 -0.37895 -0.37057 -0.36661 -0.36305 -0.34769 -0.34524 -0.34092 -0.33126 -0.32591 -0.31626 -0.29930 -0.29528 -0.26210 -0.25585 -0.25203 -0.21674 -0.03464 -0.00709 -0.00177 0.00724 0.01321 0.01626 0.02108 0.02580 0.02884 0.03389 0.03472 0.03912 0.04117 0.04545 0.04867 0.05088 0.05996 0.06018 0.06210 0.06811 0.07302 0.07664 0.07881 0.07975 0.08151 0.08525 0.09205 0.09295 0.09772 0.10089 0.10430 0.10470 0.10809 0.11358 0.11424 0.11784 0.12064 0.12239 0.12376 0.13440 0.13567 0.13780 0.14138 0.14503 0.15009 0.15677 0.15966 0.16266 0.16569 0.16804 0.17107 0.17135 0.17501 0.17816 0.17948 0.18521 0.18916 0.19088 0.19396 0.19505 0.19658 0.20100 0.20126 0.20681 0.21164 0.21412 0.21577 0.21876 0.22146 0.22423 0.22576 0.23048 0.23567 0.23641 0.23870 0.24200 0.24552 0.24876 0.25431 0.25631 0.26011 0.26472 0.26899 0.27221 0.27419 0.27715 0.28145 0.28577 0.29049 0.29324 0.29702 0.29830 0.30731 0.30784 0.30850 0.30946 0.31136 0.31777 0.31982 0.32474 0.32817 0.33062 0.33305 0.33635 0.33826 0.34306 0.34424 0.35064 0.35228 0.35275 0.35608 0.36114 0.36249 0.36890 0.37333 0.37486 0.37741 0.38338 0.39265 0.39648 0.39888 0.40285 0.40750 0.40758 0.41075 0.41634 0.42088 0.42616 0.42875 0.43267 0.43761 0.43966 0.44466 0.44816 0.45522 0.46205 0.46321 0.46845 0.47363 0.47643 0.48574 0.49148 0.49565 0.49981 0.50549 0.51140 0.51726 0.51915 0.52487 0.52689 0.53208 0.53815 0.54369 0.54530 0.54979 0.55273 0.55482 0.56589 0.56883 0.57450 0.58274 0.58475 0.58811 0.59296 0.59810 0.60181 0.60750 0.61009 0.61185 0.61948 0.62407 0.63318 0.63797 0.64273 0.64625 0.65316 0.65492 0.66145 0.66549 0.66872 0.67266 0.67622 0.67721 0.68275 0.68516 0.68856 0.69605 0.70107 0.70154 0.70442 0.70780 0.71419 0.71612 0.72402 0.72758 0.72919 0.73212 0.74016 0.74184 0.74884 0.75498 0.75677 0.75947 0.76387 0.76967 0.77483 0.77542 0.77927 0.78462 0.79090 0.79670 0.80331 0.81251 0.81344 0.81566 0.82574 0.82780 0.83248 0.84391 0.85406 0.86205 0.86576 0.86834 0.88130 0.88492 0.89374 0.90017 0.90315 0.90814 0.91044 0.91904 0.92224 0.92499 0.93129 0.93969 0.94083 0.94679 0.95280 0.95810 0.96424 0.96892 0.97011 0.98135 0.98280 0.98523 0.99386 1.00089 1.00224 1.01339 1.01367 1.01628 1.02991 1.03118 1.03863 1.04257 1.04875 1.05747 1.06197 1.06605 1.07163 1.07448 1.07891 1.08880 1.08961 1.09819 1.10305 1.10937 1.11257 1.11677 1.12157 1.12800 1.13349 1.13713 1.14256 1.14695 1.15104 1.15753 1.16127 1.16909 1.17085 1.17626 1.18227 1.18614 1.19034 1.19280 1.19505 1.20013 1.20869 1.21592 1.21893 1.22485 1.23089 1.23630 1.23819 1.24415 1.24856 1.25410 1.25957 1.26426 1.26995 1.27446 1.28162 1.28494 1.28902 1.29331 1.30395 1.30596 1.30921 1.31788 1.31869 1.32352 1.32945 1.33818 1.34540 1.34797 1.35457 1.35669 1.36019 1.36789 1.37178 1.37947 1.38554 1.38977 1.39563 1.39824 1.40094 1.40599 1.41393 1.42483 1.43263 1.43564 1.44105 1.44838 1.45593 1.46063 1.46982 1.48093 1.48154 1.48820 1.49077 1.49291 1.50575 1.50850 1.51955 1.53311 1.53710 1.54175 1.55530 1.55619 1.55934 1.57103 1.58570 1.58959 1.59590 1.60081 1.60592 1.61132 1.63049 1.63818 1.64648 1.65148 1.66116 1.66555 1.68506 1.69583 1.70960 1.71222 1.71955 1.73335 1.74233 1.74262 1.75327 1.76781 1.77085 1.78176 1.78603 1.79718 1.81146 1.81626 1.83036 1.84080 1.84738 1.85981 1.86226 1.87144 1.87808 1.88932 1.90019 1.90593 1.91402 1.92105 1.93601 1.94237 1.94629 1.95801 1.96879 1.97732 1.97970 1.98647 1.99561 2.00603 2.01051 2.01853 2.03199 2.03750 2.04808 2.05571 2.06064 2.06782 2.07360 2.08220 2.08929 2.09739 2.10218 2.11031 2.11900 2.12290 2.13490 2.14154 2.14535 2.15729 2.17220 2.17712 2.18207 2.19445 2.19953 2.21339 2.22023 2.22413 2.24593 2.25717 2.26843 2.27399 2.28301 2.29982 2.31158 2.32667 2.32966 2.34781 2.36075 2.36822 2.38334 2.40284 2.40712 2.41388 2.44255 2.46013 2.46734 2.47963 2.50180 2.50564 2.52029 2.53694 2.55512 2.57069 2.61293 2.63227 2.64726 2.67786 2.69432 2.70917 2.72157 2.72986 2.74685 2.74828 2.76172 2.76729 2.78027 2.78981 2.79610 2.80836 2.82061 2.83302 2.83382 2.84784 2.85716 2.86278 2.87575 2.88397 2.88997 2.90390 2.91403 2.92186 2.93100 2.93706 2.94653 2.95782 2.96097 2.96511 2.97381 2.97770 2.98450 2.99081 2.99852 3.00103 3.00618 3.01985 3.02171 3.03646 3.04669 3.05564 3.06132 3.06984 3.08523 3.09118 3.09943 3.10790 3.11352 3.13307 3.13736 3.16277 3.16425 3.19071 3.19398 3.20001 3.20887 3.23019 3.23259 3.23565 3.24729 3.26328 3.28054 3.29343 3.29748 3.30037 3.31080 3.31611 3.31957 3.33241 3.33994 3.34801 3.34989 3.35855 3.36727 3.37271 3.38718 3.39054 3.40640 3.41759 3.43002 3.44375 3.45001 3.46802 3.47950 3.49313 3.50089 3.50848 3.51958 3.53032 3.54428 3.54619 3.55315 3.55913 3.56475 3.57938 3.60987 3.61371 3.62112 3.62568 3.63260 3.63848 3.65910 3.66942 3.68036 3.68437 3.69447 3.71188 3.72049 3.73244 3.73928 3.75113 3.75908 3.76633 3.77182 3.78267 3.78926 3.81351 3.83377 3.85206 3.85723 3.87409 3.88268 3.89781 3.92329 3.92557 3.95595 3.98048 3.99379 4.00308 4.02431 4.03320 4.05605 4.07638 4.09852 4.11434 4.12119 4.12409 4.13498 4.15235 4.16955 4.17768 4.18267 4.19530 4.20550 4.21972 4.22232 4.23492 4.25242 4.25398 4.27125 4.27824 4.28734 4.28836 4.29727 4.30284 4.30703 4.32771 4.33639 4.33765 4.34014 4.34855 4.35970 4.36186 4.37146 4.37232 4.38373 4.38775 4.39500 4.40858 4.41895 4.42238 4.43157 4.45032 4.46087 4.46903 4.47222 4.47532 4.48475 4.49051 4.49891 4.50895 4.51236 4.52044 4.52701 4.53173 4.55001 4.55499 4.57321 4.58291 4.59582 4.60540 4.61232 4.63494 4.65519 4.66467 4.67756 4.69800 4.70800 4.71422 4.71681 4.72244 4.73000 4.74357 4.75158 4.76432 4.77901 4.79939 4.81260 4.83149 4.85588 4.87243 4.87880 4.90526 4.93563 4.95126 4.96370 4.97648 5.03874 5.05021 5.08487 5.09137 5.09997 5.11269 5.14642 5.15659 5.16466 5.21039 5.22309 5.24364 5.25715 5.27082 5.27931 5.31060 5.32087 5.33326 5.35454 5.39428 5.42267 5.43493 5.44718 5.47843 5.48249 5.53171 5.55078 5.55977 5.57157 5.59996 5.62105 5.62813 5.64383 5.65535 5.69047 5.70452 5.73666 5.77009 5.77222 5.78357 5.78838 5.80850 5.80931 5.81567 5.82115 5.83179 5.84667 5.85653 5.87446 5.89252 5.92632 5.93668 5.96842 5.98290 5.99470 6.01956 6.16132 6.20691 6.28358 6.30545 6.36597 6.39126 6.46990 6.55123 6.79335 7.05607 7.13892 7.20968 7.22110 7.22825 7.24171 7.24569 7.26175 7.28748 7.29353 7.33256 7.33792 7.34748 7.36642 7.37281 7.41336 7.43153 7.44993 7.45102 7.46251 7.47332 7.50668 7.53019 7.56423 7.61999 7.65450 7.69555 7.71767 7.72693 7.82852 7.85509 7.89294 7.92027 7.92832 7.93817 7.94225 7.95242 7.97712 7.98159 8.00468 8.06539 8.10626 8.13142 8.14027 8.14734 8.19035 8.23008 8.24554 8.26335 8.30277 8.31420 8.32129 8.33949 8.39186 8.39581 8.49517 8.59186 8.63519 10.41376 10.47427 10.54904 10.60689 10.61967 10.62426 10.75147 10.77391 10.91899 11.04438 11.16936 11.27859 11.46163 11.52025 11.72263 14.21291 14.26814 14.30279 14.37652 14.40056 14.41530 14.43550 14.44265 14.44973 14.48552 14.48997 14.54542 14.68523 14.78696 14.81387 14.89246 14.89896 15.07844 17.51119 17.53275 17.81169 24.26318 24.27021 24.29743 24.33723 24.40947 24.50499 24.52292 24.63751 25.21589 25.25049 25.59647 36.17949 36.32153 36.43050 50.13466 50.14898 50.24536 164.30380 189.40428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.752374 1.243338 -0.673715 -0.490667 -0.420354 -0.374508 -1.085381 -0.919332 -0.154159 -0.166087 1.027107 -0.389606 -0.418613 0.648284 0.833242 -0.573484 -0.295650 -0.159383 -0.243584 0.153818 0.172410 0.152275 0.197839 0.148695 0.166493 0.144873 0.150763 0.205303 0.145510 0.152231 0.166980 0.145092 0.168259 0.184250 0.167847 0.178234 0.178376 0.211988 0.173690 -0.00000 0.7411 -0.9691 5.1956 5.3369 -109.3055 -118.6740 -130.1544 -1.6182 -13.6266 -5.0212 10.0725 0.7040 -10.7764 -1.6182 -13.6266 -5.0212 -109.8994 20.8199 39.1844 29.5671 -25.7681 36.7951 -7.9443 -9.5076 9.5543 10.5003 -5163.6052 -2083.8239 -896.0616 -73.9111 -194.1009 23.6236 -31.5307 -96.7151 -26.7604 -1314.0806 -1147.5834 -529.5663 -15.1275 -28.5489 12.9380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2024-02-05T00:00:00.000 0 Single Point Pirimiphos-methyl CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1561.2108393 RMSD=4.384e-09 Dipole=0.2894371,0.2015783,-2.0698749 Quadrupole=11.5215308,-2.1834132,-9.3381176,2.2109272,-4.5319907,6.3648227 PG=C01 [X(C11H20N3O3P1S1)] 0 1.7732962295 -0.9289859603 2.4592928888 0 2.2385088331 0.033588787 0.8427546157 0 1.3275973987 1.3392293261 0.4488089427 0 3.6165068515 0.8639036101 0.8338963043 0 2.2993351726 -0.9271542494 -0.4362132288 0 -2.4215298394 -1.000815096 -0.8654850656 0 -2.6967837722 1.2111192423 -0.1943773906 0 -0.5426884542 0.1651770355 -0.1982475658 0 -3.8679386838 -1.1505241464 -1.0565883107 0 -1.572253393 -2.1546636116 -1.1902874464 0 -1.8840097455 0.1544797031 -0.4075518582 0 -4.3240313464 -0.770978251 -2.4646446609 0 -1.2713638287 -3.0366808793 0.0198322299 0 -2.1380508151 2.3386832366 0.264298236 0 -0.0380396818 1.2893853178 0.2488841856 0 -0.7676711869 2.4410248033 0.5135513374 0 -3.0604075052 3.4994867492 0.4971664298 0 4.875083553 0.1817621936 1.0803724459 0 2.492011902 -0.4006399248 -1.7791474534 0 -4.1121071771 -2.1955951197 -0.8490057732 0 -4.3852653016 -0.5429747641 -0.3148493897 0 -2.0993233854 -2.7285624132 -1.9560390275 0 -0.6423543972 -1.7982622546 -1.6346812225 0 -5.3999278972 -0.9415161629 -2.5711980766 0 -4.1226544343 0.284349298 -2.6654720302 0 -3.8086625536 -1.3714662439 -3.2201625731 0 -0.6850758662 -3.9082046275 -0.2880512927 0 -0.6946629545 -2.485153783 0.7654043547 0 -2.1952487199 -3.3938956872 0.4847143252 0 -0.3010908413 3.3390133887 0.8910414378 0 -3.8510238231 3.215031309 1.1977426803 0 -2.5289566508 4.3653391289 0.8949692442 0 -3.5454371548 3.7833921901 -0.4419277762 0 4.9018100703 -0.2044791391 2.1011730726 0 5.647619014 0.9367299897 0.9478694923 0 5.0177601548 -0.6297513447 0.3635841141 0 3.3886470581 0.2205806594 -1.8215316629 0 1.6143527123 0.1728716559 -2.0810666636 0 2.608211192 -1.2718053305 -2.4209087208