Gaussian 16 GINC-CIBELES2-315 VALENTIN Optimization Aldicarb/ CONF3 octanol EM64L-G16RevC.01 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 51 51 356 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C7H14N2O2S)] C1[X(C7H14N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 176.15209999999996 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.659,1.0652,.5432;-1.4672,-.762,.4032;-2.2995,.662,-1.1517;-.2562,-.6767,-.2739;-3.6332,-.3834,.3724;2.1185,-.6265,.0468;2.2727,-.8604,-1.4454;2.9984,-1.5856,.843;.7117,-.7236,.5392;1.7036,2.1219,-.5627;-2.4705,-.092,-.2212;-4.8829,.2444,.0228;1.6681,-.1845,-2.0478;3.3158,-.7344,-1.7353;1.9737,-1.8798,-1.6978;4.0457,-1.4698,.5635;2.7077,-2.6171,.6364;2.9135,-1.4243,1.9189;.5677,-.787,1.6179;.6416,1.8756,-.5477;2.0707,2.0838,-1.5868;1.8169,3.1426,-.198;-3.6359,-1.0501,1.1289;-5.3274,.7249,.8944;-5.5938,-.4843,-.3682;-4.7214,1.0035,-.7371; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5509218/Gau-3193910.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5509218/" chk=/home/valentin/Almacen/Insecticides/G1/Aldicarb/gaussian/octanol/CONF3/opt- #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 Aldicarb/ CONF3 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 6 10 4 11 11 9 11 12 23 7 8 9 13 14 15 16 17 18 19 20 21 22 24 25 26 1.844 1.8035 1.3901 1.3585 1.2098 1.265 1.3376 1.4416 1.0083 1.5182 1.5258 1.4936 1.0887 1.0899 1.0919 1.0902 1.0914 1.0912 1.0901 1.0903 1.0885 1.0898 1.09 1.0905 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 2 11 11 12 1 1 1 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 4 4 6 1 1 1 20 20 21 2 2 3 5 5 5 24 24 25 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 9 12 23 23 7 8 9 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 6 19 19 20 21 22 21 22 22 3 5 5 24 25 26 25 26 26 102.544 112.912 110.5611 123.4341 118.645 117.8767 112.0935 105.4913 104.2969 110.9446 114.189 109.2832 113.0636 109.928 110.0738 108.2096 107.4307 107.9731 110.699 109.978 112.135 107.9209 108.1729 107.7931 120.4173 122.4895 117.0298 112.0354 112.1921 106.7701 109.4852 107.9486 108.2159 123.8127 109.3032 126.8715 110.5817 111.1631 110.1973 108.3845 108.1804 108.2418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 11 4 4 2 2 12 12 23 23 11 11 11 23 23 23 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 7 7 8 8 1 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 4 11 11 9 9 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 9 20 21 22 9 3 5 6 19 2 3 2 3 24 25 26 24 25 26 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 4 19 4 19 4 19 53.3195 174.173 -70.7225 50.9108 -72.7137 168.8922 149.3758 -10.4289 170.7884 -178.9792 -1.9605 174.8368 -3.899 -2.6934 178.5709 -122.4858 117.0744 -2.9306 55.0622 -65.3777 174.6173 -61.6259 59.4145 178.2266 -179.2728 -58.2325 60.5796 56.7014 177.7417 -63.4462 -63.3434 177.4895 57.5627 58.2573 -60.9099 179.1633 -174.9638 65.869 -54.0578 106.5674 -70.6097 -16.1143 166.7087 -141.0264 41.7965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 368 A 356 A 558 368 833.4439858577 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 356 RedAO= T EigKep= 1.78D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Berny optimization. local minimum Step number 42 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00188 0.00386 0.00421 0.00529 0.00618 0.01096 0.01404 0.01831 0.02313 0.02686 0.04248 0.05474 0.05556 0.05611 0.05827 0.05874 0.06359 0.07564 0.07826 0.08140 0.08428 0.09650 0.10333 0.14375 0.14938 0.15640 0.15878 0.15923 0.15996 0.16003 0.16028 0.16051 0.16129 0.16208 0.16351 0.16509 0.16818 0.17151 0.17690 0.18531 0.19925 0.21236 0.22693 0.24871 0.25411 0.27214 0.29494 0.30295 0.31643 0.33928 0.34611 0.34636 0.34701 0.34727 0.34778 0.34814 0.34829 0.34913 0.34938 0.34992 0.35134 0.35293 0.36096 0.37037 0.39743 0.44344 0.46803 0.54026 0.61417 0.82321 0.87665 -2.12072462e-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 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 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 3.55396 3.45191 2.69404 2.61020 2.30081 2.40508 2.53846 2.75288 1.90782 2.88694 2.90108 2.83796 2.05950 2.06366 2.06777 2.06464 2.06742 2.06642 2.06083 2.06312 2.06006 2.06322 2.05837 2.06493 2.06563 1.78329 1.97845 1.90701 2.11874 2.07129 2.09291 1.95229 1.84588 1.82091 1.93847 1.98987 1.90765 1.96256 1.91664 1.91030 1.89976 1.87864 1.89446 1.92622 1.90877 1.95441 1.88975 1.89568 1.88751 2.10794 2.12247 2.05212 1.93595 1.94627 1.85484 1.92089 1.90002 1.90401 2.17804 1.90574 2.19940 1.88821 1.93661 1.93921 1.90060 1.90090 1.89765 0.93619 3.04874 -1.22296 0.87808 -1.26957 2.94065 3.09431 -0.04544 3.10038 -3.10452 -0.00291 3.11839 -0.01891 0.00104 -3.13627 3.13020 1.04630 -1.06717 -0.03593 -2.11983 2.04989 -1.07809 1.04002 3.11808 -3.13608 -1.01796 1.06009 0.98272 3.10084 -1.10429 -1.11888 3.08716 0.99525 1.00261 -1.07454 3.11673 -3.07012 1.13592 -0.95599 1.88095 -1.22223 -0.25372 2.92628 -2.43460 0.74540 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 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 -0.00000 -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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 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 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00004 0.00001 -0.00006 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00012 -0.00012 -0.00011 -0.00019 -0.00017 -0.00019 0.00019 -0.00002 0.00004 0.00004 -0.00002 0.00030 0.00036 -0.00049 -0.00044 -0.00049 -0.00049 -0.00053 0.00031 0.00032 0.00028 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00005 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00000 0.00001 0.00000 0.00002 0.00007 0.00004 0.00010 0.00000 0.00006 0.00006 0.00002 -0.00011 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00004 -0.00003 0.00003 0.00010 -0.00007 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -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 -0.00000 0.00001 -0.00007 0.00002 0.00004 0.00011 -0.00007 -0.00010 0.00002 0.00004 0.00001 0.00007 0.00008 0.00008 -0.00002 -0.00002 -0.00003 0.00008 -0.00005 -0.00009 -0.00009 0.00003 -0.00005 -0.00010 -0.00007 -0.00011 -0.00002 -0.00006 0.00004 -0.00000 -0.00005 0.00005 -0.00001 -0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00009 -0.00002 0.00008 -0.00004 0.00012 0.00000 0.00006 0.00004 -0.00008 0.00002 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00003 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 -0.00007 0.00003 0.00011 -0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00004 -0.00002 0.00005 0.00005 -0.00005 -0.00009 0.00003 0.00003 0.00003 -0.00005 -0.00004 -0.00003 -0.00021 -0.00019 -0.00023 0.00026 -0.00006 -0.00006 -0.00005 0.00001 0.00025 0.00026 -0.00056 -0.00055 -0.00051 -0.00055 -0.00049 0.00031 0.00027 0.00033 -0.00004 -0.00002 -0.00002 -0.00005 -0.00004 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00011 0.00005 0.00013 0.00007 0.00013 0.00006 3.55402 3.45195 2.69395 2.61022 2.30079 2.40509 2.53850 2.75290 1.90783 2.88694 2.90107 2.83794 2.05950 2.06366 2.06778 2.06464 2.06743 2.06642 2.06083 2.06312 2.06007 2.06322 2.05838 2.06492 2.06564 1.78329 1.97839 1.90704 2.11885 2.07123 2.09287 1.95228 1.84589 1.82091 1.93848 1.98986 1.90765 1.96254 1.91665 1.91030 1.89978 1.87864 1.89446 1.92621 1.90876 1.95441 1.88975 1.89569 1.88752 2.10791 2.12248 2.05214 1.93592 1.94626 1.85485 1.92090 1.90002 1.90404 2.17800 1.90572 2.19945 1.88826 1.93656 1.93912 1.90064 1.90094 1.89768 0.93614 3.04870 -1.22299 0.87787 -1.26976 2.94042 3.09457 -0.04550 3.10032 -3.10457 -0.00290 3.11864 -0.01866 0.00048 -3.13682 3.12969 1.04575 -1.06765 -0.03562 -2.11956 2.05022 -1.07813 1.04000 3.11806 -3.13613 -1.01800 1.06006 0.98267 3.10081 -1.10432 -1.11888 3.08716 0.99524 1.00261 -1.07454 3.11673 -3.07013 1.13591 -0.95601 1.88106 -1.22218 -0.25359 2.92635 -2.43447 0.74547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001168 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.016484e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 6 10 4 11 11 9 11 12 23 7 8 9 13 14 15 16 17 18 19 20 21 22 24 25 26 1.8807 1.8267 1.4256 1.3813 1.2175 1.2727 1.3433 1.4568 1.0096 1.5277 1.5352 1.5018 1.0898 1.092 1.0942 1.0926 1.094 1.0935 1.0905 1.0918 1.0901 1.0918 1.0892 1.0927 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 2 11 11 12 1 1 1 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 4 4 6 1 1 1 20 20 21 2 2 3 5 5 5 24 24 25 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 9 12 23 23 7 8 9 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 6 19 19 20 21 22 21 22 22 3 5 5 24 25 26 25 26 26 102.175 113.357 109.2638 121.3947 118.6761 119.9146 111.8582 105.7609 104.3302 111.0664 114.0112 109.3005 112.4464 109.8155 109.4519 108.8482 107.6384 108.5445 110.3644 109.3647 111.9797 108.2745 108.6146 108.1462 120.7759 121.6087 117.5776 110.9221 111.513 106.2748 110.0591 108.8631 109.0918 124.7924 109.1907 126.0163 108.1864 110.9597 111.1088 108.8966 108.9138 108.7274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 11 4 4 2 2 12 12 23 23 11 11 11 23 23 23 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 7 7 8 1 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 4 11 11 9 9 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 9 20 21 22 9 3 5 6 19 2 3 2 3 24 25 26 24 25 26 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 4 19 4 19 4 53.6397 174.68 -70.0705 50.3102 -72.7411 168.4867 177.2908 -2.6035 177.6384 -177.876 -0.1666 178.6707 -1.0837 0.0595 -179.6948 179.3473 59.9485 -61.1442 -2.0585 -121.4573 117.45 -61.7702 59.589 178.6526 -179.6842 -58.325 60.7387 56.3058 177.665 -63.2713 -64.1068 176.8812 57.0234 57.4455 -61.5665 178.5757 -175.9047 65.0834 -54.7744 107.7707 -70.0285 -14.5371 167.6637 -139.4923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0227711777 PCM SMD-Coulomb. 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0.000000 4.563167 0.000000 5.901777 2.304230 0.000000 3.548059 1.425623 2.659703 0.000000 6.662744 2.220840 2.282598 3.513264 0.000000 1.880674 3.640629 4.982370 2.414777 5.849527 0.000000 2.830228 4.224787 4.880130 2.808492 6.273006 1.527702 0.000000 2.731700 4.592389 6.185843 3.575207 6.780147 1.535187 2.525215 0.000000 2.681494 2.202136 3.915605 1.272712 4.422728 1.501784 2.540942 2.477136 0.000000 1.826671 4.435008 5.151076 3.478433 6.232762 2.884908 3.198789 4.221705 3.239034 0.000000 5.650932 1.381257 1.217537 2.345558 1.343295 4.753105 5.014885 5.817475 3.438337 5.158741 0.000000 7.965155 3.609096 2.830024 4.780630 1.456763 7.174846 7.437730 8.164507 5.798707 7.336162 2.442412 0.000000 3.064121 4.065519 4.296306 2.670558 5.941751 2.189302 1.089840 3.490140 2.809093 2.764793 4.625849 6.989310 0.000000 3.006119 5.291450 5.919593 3.878543 7.357166 2.158129 1.092042 2.750132 3.471157 3.521912 6.095625 8.516757 1.774624 0.000000 3.798943 4.226354 4.757795 2.900510 6.156763 2.155121 1.094217 2.764884 2.817662 4.202734 4.923223 7.274918 1.762882 1.774808 0.000000 2.931294 5.593417 7.037665 4.469380 7.797269 2.172057 2.753875 1.092559 3.430865 4.486532 6.774548 9.161062 3.765386 2.526749 3.094024 0.000000 3.724817 4.588594 6.098196 3.649721 6.668615 2.160442 2.772117 1.094032 2.752159 5.033846 5.739423 8.015462 3.776736 3.107969 2.561205 1.772063 0.000000 2.886996 4.705678 6.588023 3.947202 6.839110 2.192980 3.488387 1.093501 2.708664 4.537296 6.035375 8.274673 4.349479 3.755216 3.776374 1.775426 1.771390 0.000000 3.027030 2.351894 4.475390 2.064939 4.430493 2.227340 3.524965 2.701096 1.090544 3.829998 3.727365 5.875929 3.874152 4.357051 3.772873 3.728953 2.996276 2.483188 0.000000 2.439870 3.530922 4.155026 2.749372 5.190463 2.975513 3.324607 4.430778 2.819402 1.091756 4.139915 6.258727 2.753621 3.939542 4.157515 4.922017 5.093008 4.717498 3.420263 0.000000 2.446553 5.001147 5.346445 3.879548 6.763023 3.190983 2.979565 4.536363 3.793968 1.090139 5.580324 7.779347 2.365879 3.114081 3.991985 4.639030 5.272666 5.062179 4.570792 1.787949 0.000000 2.376258 5.172469 5.906187 4.398173 6.820397 3.827688 4.256187 5.034123 4.118248 1.091810 5.863431 7.877521 3.835339 4.473905 5.280117 5.236232 5.931330 5.194061 4.525010 1.776160 1.777374 0.000000 6.645153 2.319893 3.157408 3.739706 1.009572 5.890458 6.537274 6.665597 4.399237 6.427176 2.031059 2.146696 6.337528 7.608336 6.450225 7.722396 6.570242 6.568406 4.158969 5.432268 7.081543 6.961100 0.000000 8.668833 4.285540 3.878489 5.581604 2.073428 7.921296 8.316355 8.813350 6.482701 8.133835 3.315284 1.089244 7.932500 9.401625 8.151696 9.846784 8.653425 8.813961 6.399663 7.061064 8.661714 8.615097 2.306005 0.000000 8.419146 4.017518 2.858304 5.034243 2.110689 7.435397 7.521849 8.389996 6.130698 7.808530 2.770091 1.092713 7.079595 8.595152 7.219294 9.365133 8.121543 8.604954 6.321328 6.754275 8.135480 8.449955 2.875192 1.775221 0.000000 8.024735 4.010681 2.886518 5.051734 2.112806 7.423697 7.616864 8.557409 6.118783 7.164045 2.780201 1.093087 7.032708 8.663818 7.567182 9.505594 8.515192 8.701453 6.278301 6.073424 7.567046 7.613998 2.858180 1.775716 1.776469 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8943,.8301,-.6985;1.4896,-.4245,-.5251;2.6452,.3977,1.2909;.3075,-.3536,.2687;3.6923,-.1733,-.6553;-2.0846,-.6521,.1287;-2.1288,-.5476,1.6522;-2.8628,-1.8807,-.363;-.6957,-.6833,-.4416;-2.0117,2.2313,.0724;2.6269,-.0249,.1492;5.0312,.1984,-.2178;-1.5871,.3212,2.0256;-3.1659,-.4885,1.9893;-1.6703,-1.4385,2.092;-3.8984,-1.8382,-.0172;-2.4029,-2.7872,.0416;-2.8619,-1.9561,-1.4539;-.5867,-.9618,-1.4904;-.9307,2.0883,.0185;-2.3185,2.3757,1.1084;-2.2798,3.1175,-.5063;3.5487,-.5313,-1.5883;5.7264,-.0208,-1.0272;5.326,-.3722,.6662;5.0866,1.2644,.0179; 1.6816378 0.3315465 0.3163294 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= 366 366 366 366 366 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 356 RedAO= T EigKep= 1.88D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 366 366 366 366 366 MxSgAt= 26 MxSgA2= 26. 1 5.56708264e-01 -1.25114443e+00 -9.79417369e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006871959 0.006698388 0.007156163 -0.005232035 -0.007630072 0.016271375 0.001150513 0.010316714 -0.012245723 0.009877962 0.000745563 -0.013434655 -0.003788953 -0.002958906 0.003890150 -0.000041119 -0.005396412 -0.001041450 0.001014529 -0.000727131 -0.006205231 0.003241673 -0.003932717 0.002626405 0.005017678 -0.001501635 0.005503684 -0.004259429 0.005925484 -0.004781526 -0.007473075 -0.000997828 0.001294936 -0.007496094 0.003381399 -0.001664927 -0.001091622 0.000567283 0.000326745 0.001948770 0.000248884 -0.000023374 -0.000973785 -0.001507071 0.000364208 0.001631777 0.000396605 -0.000858982 -0.001062665 -0.001472607 -0.000710397 -0.000356098 0.000510435 0.001717161 -0.001900169 0.000025613 0.000233017 -0.001066951 -0.001482585 0.000570861 0.000878165 -0.000821057 -0.001327144 0.000770187 0.001358740 0.001231265 0.002087818 -0.001573761 0.001296552 -0.000598568 0.000877917 0.002144557 -0.000945382 -0.001894820 -0.000966455 0.001794912 0.000843577 -0.001367216 0.016271375 0.004375950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -933.507752828762 -933.507754541561 -0.000001712799 -933.507754559139 -0.000000017578 -933.507754559935 -0.000000000796 -933.507754560960 -0.000000001025 -933.507754560965 -0.000000000005 -933.507754560986 -0.000000000022 -933.507754561 7 9.306686170950e+02 -3.836988071858e+03 1.152801938108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246448851 LenY= 4246312986 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) PT77905.600S 2023-10-13T18:37:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N N C C C C C C C H H H H H H H H H H H H H H 0.020712 0.120693 -0.453802 -0.399311 -0.358520 0.648161 -0.705434 -0.541236 -0.240450 -0.736424 0.264376 -0.258060 0.176204 0.171902 0.168927 0.175061 0.173384 0.174364 0.179403 0.205466 0.204354 0.194148 0.322394 0.160029 0.161390 0.172268 -0.00000 -88.84448 -19.19653 -19.10881 -14.37806 -14.34664 -10.32856 -10.22866 -10.22428 -10.20008 -10.18630 -10.16779 -10.16078 -7.93036 -5.89424 -5.89066 -5.88412 -1.13531 -1.04490 -0.94585 -0.90053 -0.82628 -0.75502 -0.71808 -0.69631 -0.65601 -0.62926 -0.59486 -0.56606 -0.53964 -0.50222 -0.48986 -0.46928 -0.46081 -0.46027 -0.44124 -0.43422 -0.42272 -0.41977 -0.40115 -0.39723 -0.38894 -0.38032 -0.36689 -0.36163 -0.34618 -0.31764 -0.30512 -0.29887 -0.28939 -0.26650 -0.23284 -0.03186 0.00308 0.01157 0.01447 0.02791 0.02950 0.03340 0.03412 0.03963 0.04526 0.04713 0.05250 0.05784 0.06351 0.06678 0.07545 0.07914 0.08291 0.08774 0.09237 0.09624 0.10072 0.10417 0.10792 0.11384 0.11573 0.11769 0.13402 0.13598 0.14147 0.14597 0.15235 0.15478 0.16393 0.16759 0.17228 0.18026 0.18725 0.19013 0.19845 0.19915 0.20447 0.20958 0.21653 0.21966 0.22168 0.22541 0.23127 0.23472 0.23857 0.24371 0.24779 0.25141 0.25769 0.26193 0.27195 0.27615 0.28261 0.29034 0.29397 0.30096 0.30257 0.31401 0.32287 0.33031 0.33238 0.34389 0.34661 0.35561 0.36632 0.37181 0.38849 0.39327 0.40590 0.41329 0.42436 0.43249 0.43681 0.44481 0.47275 0.48590 0.50358 0.50896 0.51122 0.53018 0.53609 0.54171 0.56302 0.56693 0.59205 0.59829 0.59951 0.60471 0.61415 0.62287 0.62884 0.63514 0.64354 0.65043 0.66087 0.66596 0.66777 0.68407 0.68761 0.69564 0.71490 0.72261 0.73817 0.74066 0.75904 0.77621 0.78751 0.80508 0.81354 0.82704 0.83983 0.84998 0.85519 0.86600 0.88388 0.89066 0.90112 0.93558 0.95142 0.96165 0.99084 1.00588 1.01055 1.03299 1.03499 1.05447 1.06368 1.09529 1.09991 1.11516 1.13862 1.14684 1.16968 1.17816 1.19970 1.21960 1.22866 1.23549 1.26374 1.28674 1.30455 1.33857 1.34837 1.35807 1.40926 1.43625 1.44600 1.45340 1.46662 1.47821 1.48573 1.49336 1.49782 1.53336 1.54628 1.55292 1.55672 1.56230 1.57968 1.59715 1.61034 1.62592 1.63749 1.64364 1.66031 1.66207 1.68360 1.69198 1.69448 1.70925 1.71792 1.73723 1.74908 1.75893 1.77358 1.78403 1.79539 1.80828 1.81692 1.83505 1.85184 1.87156 1.88742 1.91074 1.93310 1.93988 1.96191 1.99808 2.01418 2.03589 2.05112 2.06323 2.06643 2.11196 2.11857 2.13539 2.16552 2.19393 2.20833 2.22293 2.23255 2.27415 2.28934 2.31152 2.33672 2.40345 2.42712 2.44691 2.46356 2.47441 2.48209 2.49598 2.49700 2.50733 2.51528 2.51923 2.53293 2.54123 2.55619 2.56340 2.59074 2.59848 2.60452 2.60742 2.62699 2.64677 2.66791 2.68204 2.69886 2.71573 2.72682 2.73888 2.77271 2.78334 2.82365 2.84687 2.85332 2.88807 2.90647 2.92594 2.95202 2.96250 2.98461 2.99343 3.01562 3.04462 3.08461 3.13993 3.15137 3.16832 3.21294 3.22598 3.35975 3.36434 3.39229 3.45415 3.60473 3.63750 3.65831 3.70353 3.73978 3.74743 3.75936 3.78370 3.80435 3.81899 3.83398 3.85333 3.86809 3.90625 3.94176 4.10835 4.18485 4.27033 4.36946 4.67947 4.83240 4.91179 4.98852 5.04085 5.20445 5.44274 5.72188 5.85790 7.98880 17.36186 17.47040 17.50235 23.76182 23.85558 23.92372 23.92549 23.93376 23.96710 23.97944 35.54652 35.60209 49.89226 50.01353 189.17058 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 S O O N N C C C C C C C H H H H H H H H H H H H H H -0.000918 0.122350 -0.445024 -0.419085 -0.410620 0.682274 -0.701199 -0.539782 -0.278699 -0.728302 0.292841 -0.264714 0.175994 0.174618 0.172469 0.175796 0.175041 0.175053 0.183373 0.205195 0.206218 0.194826 0.340931 0.163988 0.173906 0.173472 -0.00000 3.75616241e-01 -6.78965234e-01 -1.49225830e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9547 -1.7258 -3.7929 4.2751 -66.3769 -74.8983 -84.1923 0.0703 -16.7701 0.8760 8.7789 0.2575 -9.0365 0.0703 -16.7701 0.8760 155.4251 8.7522 -12.5663 -7.7841 -18.6370 -32.5363 5.7954 -7.8222 -2.2552 -4.2081 -3308.2313 -594.9460 -415.3053 26.1864 -197.3285 -22.4112 -6.8383 -58.2884 13.5140 -714.0966 -697.0301 -169.9061 7.8724 0.9172 -13.5306 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -933.5077546 3.381E-9 6.6E-6 7.4945186,-0.549359,-6.9451596,-2.3064903,-11.6537194,-2.5073712 C01 [X(C7H14N2O2S1)] -0.4157435 -0.3674663 1.5877789 0.000004891 0.000007191 0.000008715 0.000001952 -0.000000770 -0.000000837 0.000010605 -0.000008080 0.000006452 -0.000011903 0.000000941 -0.000003521 -0.000013777 0.000006876 -0.000016005 -0.000008165 -0.000014189 -0.000001892 0.000002685 0.000004735 0.000006044 -0.000000801 0.000005347 0.000002131 0.000010197 0.000004145 0.000003608 -0.000002675 0.000008869 -0.000005707 0.000022021 0.000000782 -0.000018481 -0.000020943 -0.000004694 0.000009315 -0.000000585 0.000000566 0.000001644 0.000002294 0.000001214 0.000002492 0.000001541 -0.000000811 0.000000232 0.000000332 0.000003553 0.000002191 -0.000000312 0.000000577 0.000001376 -0.000001111 0.000002829 0.000002836 -0.000000577 0.000000471 0.000000904 -0.000001999 -0.000000513 0.000001435 -0.000000044 0.000000264 0.000001481 -0.000002875 0.000000414 0.000003339 -0.000000831 -0.000007090 0.000002559 -0.000004764 -0.000005517 -0.000004789 0.000007604 -0.000004947 -0.000002682 0.000007238 -0.000002161 -0.000002841 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.872,1.0363,.5668;-1.465,-.3817,.5136;-2.5697,.0043,-1.4713;-.2547,-.4352,-.2379;-3.6773,-.1872,.5154;2.1374,-.6131,.0406;2.2393,-.8255,-1.4688;2.9292,-1.6846,.8034;.7283,-.5746,.5585;1.9822,2.2148,-.5084;-2.5852,-.1713,-.2666;-5.0075,.0379,-.0342;1.689,-.0728,-2.0331;3.2869,-.8008,-1.7762;1.8236,-1.8039,-1.728;3.9761,-1.678,.4909;2.5112,-2.671,.5818;2.8869,-1.532,1.8853;.5854,-.6331,1.6381;.9043,2.0479,-.4617;2.3259,2.1519,-1.541;2.2023,3.2107,-.1188;-3.5611,-.3386,1.5068;-5.728,-.0331,.7796;-5.2509,-.7138,-.789;-5.083,1.029,-.4888; Gaussian 16 GINC-CIBELES2-315 VALENTIN Optimization Aldicarb/ CONF3 octanol EM64L-G16RevC.01 72 C1[X(C7H14N2O2S)] 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.872,1.0363,.5668;-1.465,-.3817,.5136;-2.5697,.0043,-1.4713;-.2547,-.4352,-.2379;-3.6773,-.1872,.5154;2.1374,-.6131,.0406;2.2393,-.8255,-1.4688;2.9292,-1.6846,.8034;.7283,-.5746,.5585;1.9822,2.2148,-.5084;-2.5852,-.1713,-.2666;-5.0075,.0379,-.0342;1.689,-.0728,-2.0331;3.2869,-.8008,-1.7762;1.8236,-1.8039,-1.728;3.9761,-1.6781,.4909;2.5112,-2.671,.5818;2.8869,-1.532,1.8853;.5854,-.6331,1.6381;.9043,2.0479,-.4617;2.3259,2.1519,-1.541;2.2023,3.2107,-.1188;-3.5611,-.3386,1.5068;-5.728,-.0331,.7796;-5.2509,-.7138,-.789;-5.083,1.029,-.4888; Optimization Aldicarb/ CONF3 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Aldicarb/gaussian/octanol/CONF3/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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 6 10 4 11 11 9 11 12 23 7 8 9 13 14 15 16 17 18 19 20 21 22 24 25 26 1.8807 1.8267 1.4256 1.3813 1.2175 1.2727 1.3433 1.4568 1.0096 1.5277 1.5352 1.5018 1.0898 1.092 1.0942 1.0926 1.094 1.0935 1.0905 1.0918 1.0901 1.0918 1.0892 1.0927 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 2 11 11 12 1 1 1 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 4 4 6 1 1 1 20 20 21 2 2 3 5 5 5 24 24 25 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 9 12 23 23 7 8 9 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 6 19 19 20 21 22 21 22 22 3 5 5 24 25 26 25 26 26 102.175 113.357 109.2638 121.3947 118.6761 119.9146 111.8582 105.7609 104.3302 111.0664 114.0112 109.3005 112.4464 109.8155 109.4519 108.8482 107.6384 108.5445 110.3644 109.3647 111.9797 108.2745 108.6146 108.1462 120.7759 121.6087 117.5776 110.9221 111.513 106.2748 110.0591 108.8631 109.0918 124.7924 109.1907 126.0163 108.1864 110.9597 111.1088 108.8966 108.9138 108.7274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 6 6 6 11 4 4 2 2 12 12 23 23 11 11 11 23 23 23 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 7 7 8 8 1 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 4 11 11 9 9 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 9 20 21 22 9 3 5 6 19 2 3 2 3 24 25 26 24 25 26 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 4 19 4 19 4 19 53.6397 174.68 -70.0705 50.3102 -72.7411 168.4867 177.2908 -2.6035 177.6384 -177.876 -0.1666 178.6707 -1.0837 0.0595 -179.6948 179.3473 59.9485 -61.1442 -2.0585 -121.4573 117.45 -61.7702 59.589 178.6526 -179.6842 -58.325 60.7387 56.3058 177.665 -63.2713 -64.1068 176.8812 57.0234 57.4455 -61.5665 178.5757 -175.9047 65.0834 -54.7744 107.7707 -70.0285 -14.5371 167.6637 -139.4923 42.7085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00247 0.00288 0.00367 0.00385 0.00460 0.00637 0.01366 0.01503 0.02101 0.02877 0.03418 0.04480 0.04526 0.04555 0.04657 0.05450 0.06027 0.06070 0.06093 0.07450 0.07917 0.08055 0.08077 0.10626 0.11943 0.12084 0.12290 0.12572 0.12989 0.13264 0.13490 0.13911 0.14591 0.14698 0.14899 0.16027 0.16349 0.16573 0.17777 0.18040 0.18262 0.18714 0.19352 0.20978 0.21481 0.26780 0.28252 0.28764 0.31147 0.32480 0.33111 0.33212 0.33308 0.33404 0.33443 0.33618 0.33771 0.33841 0.34167 0.34220 0.34460 0.34572 0.34696 0.37084 0.38416 0.41449 0.45812 0.46975 0.51893 0.71998 0.79825 Angle between quadratic step and forces= 77.44 degrees. 1 2 0.00041143 0.00000011 0.00000007 0.00000002 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 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 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 3.55396 3.45191 2.69404 2.61020 2.30081 2.40508 2.53846 2.75288 1.90782 2.88694 2.90108 2.83796 2.05950 2.06366 2.06777 2.06464 2.06742 2.06642 2.06083 2.06312 2.06006 2.06322 2.05837 2.06493 2.06563 1.78329 1.97845 1.90701 2.11874 2.07129 2.09291 1.95229 1.84588 1.82091 1.93847 1.98987 1.90765 1.96256 1.91664 1.91030 1.89976 1.87864 1.89446 1.92622 1.90877 1.95441 1.88975 1.89568 1.88751 2.10794 2.12247 2.05212 1.93595 1.94627 1.85484 1.92089 1.90002 1.90401 2.17804 1.90574 2.19940 1.88821 1.93661 1.93921 1.90060 1.90090 1.89765 0.93619 3.04874 -1.22296 0.87808 -1.26957 2.94065 3.09431 -0.04544 3.10038 -3.10452 -0.00291 3.11839 -0.01891 0.00104 -3.13627 3.13020 1.04630 -1.06717 -0.03593 -2.11983 2.04989 -1.07809 1.04002 3.11808 -3.13608 -1.01796 1.06009 0.98272 3.10084 -1.10429 -1.11888 3.08716 0.99525 1.00261 -1.07454 3.11673 -3.07012 1.13592 -0.95599 1.88095 -1.22223 -0.25372 2.92628 -2.43460 0.74540 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 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 -0.00000 -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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 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 -0.00001 -0.00007 0.00004 0.00011 -0.00006 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00005 0.00004 -0.00005 -0.00008 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00000 -0.00022 -0.00021 -0.00025 0.00014 -0.00031 -0.00027 -0.00010 -0.00001 0.00027 0.00031 -0.00073 -0.00070 -0.00057 -0.00060 -0.00054 0.00045 0.00042 0.00047 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00023 0.00014 0.00026 0.00017 0.00023 0.00014 0.00009 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 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 -0.00001 -0.00007 0.00004 0.00011 -0.00006 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00005 0.00004 -0.00005 -0.00008 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00000 -0.00022 -0.00021 -0.00025 0.00014 -0.00031 -0.00027 -0.00010 -0.00001 0.00027 0.00031 -0.00073 -0.00070 -0.00057 -0.00060 -0.00054 0.00045 0.00042 0.00047 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00023 0.00014 0.00026 0.00017 0.00023 0.00014 3.55405 3.45195 2.69399 2.61021 2.30079 2.40508 2.53849 2.75290 1.90783 2.88692 2.90106 2.83793 2.05950 2.06366 2.06778 2.06464 2.06743 2.06642 2.06083 2.06312 2.06006 2.06322 2.05837 2.06493 2.06563 1.78328 1.97838 1.90705 2.11885 2.07123 2.09287 1.95227 1.84587 1.82091 1.93849 1.98987 1.90766 1.96255 1.91665 1.91030 1.89977 1.87863 1.89445 1.92621 1.90877 1.95441 1.88975 1.89569 1.88751 2.10790 2.12249 2.05214 1.93593 1.94626 1.85484 1.92090 1.90002 1.90405 2.17801 1.90572 2.19945 1.88825 1.93657 1.93914 1.90063 1.90094 1.89768 0.93617 3.04873 -1.22296 0.87786 -1.26978 2.94040 3.09444 -0.04575 3.10010 -3.10462 -0.00292 3.11866 -0.01860 0.00031 -3.13696 3.12963 1.04570 -1.06771 -0.03548 -2.11941 2.05036 -1.07814 1.04000 3.11805 -3.13612 -1.01798 1.06007 0.98266 3.10080 -1.10434 -1.11888 3.08716 0.99525 1.00259 -1.07455 3.11672 -3.07012 1.13592 -0.95599 1.88118 -1.22208 -0.25346 2.92646 -2.43437 0.74555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001769 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.150448e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 6 10 4 11 11 9 11 12 23 7 8 9 13 14 15 16 17 18 19 20 21 22 24 25 26 1.8807 1.8267 1.4256 1.3813 1.2175 1.2727 1.3433 1.4568 1.0096 1.5277 1.5352 1.5018 1.0898 1.092 1.0942 1.0926 1.094 1.0935 1.0905 1.0918 1.0901 1.0918 1.0892 1.0927 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 2 11 11 12 1 1 1 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 4 4 6 1 1 1 20 20 21 2 2 3 5 5 5 24 24 25 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 9 12 23 23 7 8 9 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 6 19 19 20 21 22 21 22 22 3 5 5 24 25 26 25 26 26 102.175 113.357 109.2638 121.3947 118.6761 119.9146 111.8582 105.7609 104.3302 111.0664 114.0112 109.3005 112.4464 109.8155 109.4519 108.8482 107.6384 108.5445 110.3644 109.3647 111.9797 108.2745 108.6146 108.1462 120.7759 121.6087 117.5776 110.9221 111.513 106.2748 110.0591 108.8631 109.0918 124.7924 109.1907 126.0163 108.1864 110.9597 111.1088 108.8966 108.9138 108.7274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 11 4 4 2 2 12 12 23 23 11 11 11 23 23 23 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 7 7 8 1 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 4 11 11 9 9 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 9 20 21 22 9 3 5 6 19 2 3 2 3 24 25 26 24 25 26 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 4 19 4 19 4 53.6397 174.68 -70.0705 50.3102 -72.7411 168.4867 177.2908 -2.6035 177.6384 -177.876 -0.1666 178.6707 -1.0837 0.0595 -179.6948 179.3473 59.9485 -61.1442 -2.0585 -121.4573 117.45 -61.7702 59.589 178.6526 -179.6842 -58.325 60.7387 56.3058 177.665 -63.2713 -64.1068 176.8812 57.0234 57.4455 -61.5665 178.5757 -175.9047 65.0834 -54.7744 107.7707 -70.0285 -14.5371 167.6637 -139.4923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 368 A 356 A 356 558 368 51 51 820.0282995589 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0223643335 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.563167 0.000000 5.901777 2.304230 0.000000 3.548059 1.425623 2.659703 0.000000 6.662744 2.220840 2.282598 3.513264 0.000000 1.880674 3.640629 4.982370 2.414777 5.849527 0.000000 2.830228 4.224787 4.880130 2.808492 6.273006 1.527702 0.000000 2.731700 4.592389 6.185843 3.575207 6.780147 1.535187 2.525215 0.000000 2.681494 2.202136 3.915605 1.272712 4.422728 1.501784 2.540942 2.477136 0.000000 1.826671 4.435008 5.151076 3.478433 6.232762 2.884908 3.198789 4.221705 3.239034 0.000000 5.650932 1.381257 1.217537 2.345558 1.343295 4.753105 5.014885 5.817475 3.438337 5.158741 0.000000 7.965155 3.609096 2.830024 4.780630 1.456763 7.174846 7.437730 8.164507 5.798707 7.336162 2.442412 0.000000 3.064121 4.065519 4.296306 2.670558 5.941751 2.189302 1.089840 3.490140 2.809093 2.764793 4.625849 6.989310 0.000000 3.006119 5.291450 5.919593 3.878543 7.357166 2.158129 1.092042 2.750132 3.471157 3.521912 6.095625 8.516757 1.774624 0.000000 3.798943 4.226354 4.757795 2.900510 6.156763 2.155121 1.094217 2.764884 2.817662 4.202734 4.923223 7.274918 1.762882 1.774808 0.000000 2.931294 5.593417 7.037665 4.469380 7.797269 2.172057 2.753875 1.092559 3.430865 4.486532 6.774548 9.161062 3.765386 2.526749 3.094024 0.000000 3.724817 4.588594 6.098196 3.649721 6.668615 2.160442 2.772117 1.094032 2.752159 5.033846 5.739423 8.015462 3.776736 3.107969 2.561205 1.772063 0.000000 2.886996 4.705678 6.588023 3.947202 6.839110 2.192980 3.488387 1.093501 2.708664 4.537296 6.035375 8.274673 4.349479 3.755216 3.776374 1.775426 1.771390 0.000000 3.027030 2.351894 4.475390 2.064939 4.430493 2.227340 3.524965 2.701096 1.090544 3.829998 3.727365 5.875929 3.874152 4.357051 3.772873 3.728953 2.996276 2.483188 0.000000 2.439870 3.530922 4.155026 2.749372 5.190463 2.975513 3.324607 4.430778 2.819402 1.091756 4.139915 6.258727 2.753621 3.939542 4.157515 4.922017 5.093008 4.717498 3.420263 0.000000 2.446553 5.001147 5.346445 3.879548 6.763023 3.190983 2.979565 4.536363 3.793968 1.090139 5.580324 7.779347 2.365879 3.114081 3.991985 4.639030 5.272666 5.062179 4.570792 1.787949 0.000000 2.376258 5.172469 5.906187 4.398173 6.820397 3.827688 4.256187 5.034123 4.118248 1.091810 5.863431 7.877521 3.835339 4.473905 5.280117 5.236232 5.931330 5.194061 4.525010 1.776160 1.777374 0.000000 6.645153 2.319893 3.157408 3.739706 1.009572 5.890458 6.537274 6.665597 4.399237 6.427176 2.031059 2.146696 6.337528 7.608336 6.450225 7.722396 6.570242 6.568406 4.158969 5.432268 7.081543 6.961100 0.000000 8.668833 4.285540 3.878489 5.581604 2.073428 7.921296 8.316355 8.813350 6.482701 8.133835 3.315284 1.089244 7.932500 9.401625 8.151696 9.846784 8.653425 8.813961 6.399663 7.061064 8.661714 8.615097 2.306005 0.000000 8.419146 4.017518 2.858304 5.034243 2.110689 7.435397 7.521849 8.389996 6.130698 7.808530 2.770091 1.092713 7.079595 8.595152 7.219294 9.365133 8.121543 8.604954 6.321328 6.754275 8.135480 8.449955 2.875192 1.775221 0.000000 8.024735 4.010681 2.886518 5.051734 2.112806 7.423697 7.616864 8.557409 6.118783 7.164045 2.780201 1.093087 7.032708 8.663818 7.567182 9.505594 8.515192 8.701453 6.278301 6.073424 7.567046 7.613998 2.858180 1.775716 1.776469 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8943,.8301,-.6985;1.4896,-.4245,-.5251;2.6452,.3977,1.2909;.3075,-.3536,.2687;3.6923,-.1733,-.6553;-2.0846,-.6521,.1287;-2.1288,-.5476,1.6522;-2.8628,-1.8807,-.363;-.6957,-.6833,-.4416;-2.0117,2.2313,.0724;2.6269,-.0249,.1492;5.0312,.1984,-.2178;-1.5871,.3212,2.0256;-3.1659,-.4885,1.9893;-1.6703,-1.4385,2.092;-3.8984,-1.8382,-.0172;-2.4029,-2.7872,.0416;-2.8619,-1.9561,-1.4539;-.5867,-.9618,-1.4904;-.9307,2.0883,.0185;-2.3185,2.3757,1.1084;-2.2798,3.1175,-.5063;3.5487,-.5313,-1.5883;5.7264,-.0208,-1.0272;5.326,-.3722,.6662;5.0866,1.2644,.0179; 1.6816378 0.3315465 0.3163294 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= 356 RedAO= T EigKep= 1.88D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 366 366 366 366 366 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -933.507754560956 -933.507754561 1 9.306686167416e+02 -3.836988079067e+03 1.152801945671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246448851 LenY= 4246312986 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 8043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2046820089. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.92D-14 1.23D-09 XBig12= 1.37D+02 4.38D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.92D-14 1.23D-09 XBig12= 1.91D+01 8.56D-01. 78 vectors produced by pass 2 Test12= 1.92D-14 1.23D-09 XBig12= 2.77D-01 6.79D-02. 78 vectors produced by pass 3 Test12= 1.92D-14 1.23D-09 XBig12= 8.36D-04 2.81D-03. 78 vectors produced by pass 4 Test12= 1.92D-14 1.23D-09 XBig12= 1.61D-06 1.17D-04. 61 vectors produced by pass 5 Test12= 1.92D-14 1.23D-09 XBig12= 2.43D-09 5.12D-06. 19 vectors produced by pass 6 Test12= 1.92D-14 1.23D-09 XBig12= 3.26D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 1.92D-14 1.23D-09 XBig12= 4.50D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 473 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.574 1.509 158.450 4.547 5.156 157.546 214.265 -0.998 171.095 9.304 6.767 177.963 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13990.200S 2023-10-13T18:47:20.000 -88.84448 -19.19653 -19.10881 -14.37806 -14.34664 -10.32856 -10.22866 -10.22428 -10.20008 -10.18630 -10.16779 -10.16078 -7.93036 -5.89424 -5.89066 -5.88412 -1.13531 -1.04490 -0.94585 -0.90053 -0.82628 -0.75502 -0.71808 -0.69631 -0.65601 -0.62926 -0.59486 -0.56606 -0.53964 -0.50222 -0.48986 -0.46928 -0.46081 -0.46027 -0.44124 -0.43422 -0.42272 -0.41977 -0.40115 -0.39723 -0.38894 -0.38032 -0.36689 -0.36163 -0.34618 -0.31764 -0.30512 -0.29888 -0.28939 -0.26650 -0.23284 -0.03186 0.00308 0.01157 0.01447 0.02791 0.02950 0.03340 0.03412 0.03963 0.04526 0.04713 0.05250 0.05784 0.06351 0.06678 0.07545 0.07914 0.08291 0.08774 0.09237 0.09624 0.10072 0.10417 0.10792 0.11384 0.11573 0.11769 0.13402 0.13598 0.14147 0.14597 0.15235 0.15478 0.16393 0.16759 0.17228 0.18026 0.18725 0.19013 0.19845 0.19915 0.20447 0.20958 0.21653 0.21966 0.22168 0.22541 0.23127 0.23472 0.23857 0.24371 0.24779 0.25141 0.25769 0.26193 0.27195 0.27615 0.28261 0.29034 0.29397 0.30096 0.30257 0.31401 0.32287 0.33031 0.33238 0.34389 0.34661 0.35561 0.36632 0.37181 0.38849 0.39327 0.40590 0.41329 0.42436 0.43249 0.43681 0.44481 0.47275 0.48590 0.50358 0.50896 0.51122 0.53018 0.53609 0.54171 0.56302 0.56693 0.59205 0.59829 0.59951 0.60471 0.61415 0.62287 0.62884 0.63514 0.64354 0.65043 0.66087 0.66596 0.66777 0.68407 0.68761 0.69564 0.71490 0.72261 0.73817 0.74066 0.75904 0.77621 0.78751 0.80508 0.81354 0.82704 0.83983 0.84998 0.85519 0.86600 0.88388 0.89066 0.90112 0.93558 0.95142 0.96165 0.99084 1.00588 1.01055 1.03299 1.03499 1.05447 1.06368 1.09529 1.09991 1.11516 1.13862 1.14684 1.16968 1.17816 1.19970 1.21960 1.22866 1.23549 1.26374 1.28674 1.30455 1.33857 1.34837 1.35807 1.40926 1.43625 1.44600 1.45340 1.46662 1.47821 1.48573 1.49336 1.49782 1.53336 1.54628 1.55292 1.55672 1.56230 1.57968 1.59715 1.61034 1.62592 1.63749 1.64364 1.66031 1.66207 1.68360 1.69198 1.69448 1.70925 1.71792 1.73723 1.74908 1.75893 1.77358 1.78403 1.79539 1.80828 1.81692 1.83505 1.85184 1.87156 1.88742 1.91074 1.93310 1.93988 1.96191 1.99808 2.01418 2.03589 2.05112 2.06323 2.06643 2.11196 2.11857 2.13539 2.16552 2.19393 2.20833 2.22293 2.23255 2.27415 2.28934 2.31152 2.33672 2.40345 2.42712 2.44691 2.46356 2.47441 2.48209 2.49598 2.49700 2.50733 2.51528 2.51923 2.53293 2.54123 2.55619 2.56340 2.59074 2.59848 2.60452 2.60742 2.62699 2.64677 2.66791 2.68204 2.69886 2.71573 2.72682 2.73888 2.77271 2.78334 2.82365 2.84687 2.85332 2.88807 2.90647 2.92594 2.95202 2.96250 2.98461 2.99343 3.01562 3.04462 3.08461 3.13993 3.15137 3.16832 3.21294 3.22598 3.35975 3.36434 3.39229 3.45415 3.60473 3.63750 3.65831 3.70353 3.73978 3.74743 3.75936 3.78370 3.80435 3.81899 3.83398 3.85333 3.86809 3.90625 3.94176 4.10835 4.18485 4.27033 4.36946 4.67947 4.83240 4.91179 4.98852 5.04085 5.20445 5.44274 5.72188 5.85790 7.98880 17.36186 17.47040 17.50235 23.76182 23.85559 23.92372 23.92549 23.93376 23.96710 23.97944 35.54652 35.60209 49.89226 50.01353 189.17058 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 S O O N N C C C C C C C H H H H H H H H H H H H H H -0.000918 0.122349 -0.445024 -0.419085 -0.410620 0.682274 -0.701199 -0.539782 -0.278699 -0.728302 0.292842 -0.264714 0.175994 0.174618 0.172469 0.175796 0.175041 0.175053 0.183373 0.205195 0.206218 0.194826 0.340931 0.163988 0.173906 0.173472 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N N C C C C C C C -0.000918 0.122349 -0.445024 -0.419085 -0.069689 0.682274 -0.178118 -0.013893 -0.095326 -0.122062 0.292842 0.246651 -0.00000 3.75616017e-01 -6.78965599e-01 -1.49225940e+00 2.13574310e+02 1.50941717e+00 1.58450467e+02 4.54719826e+00 5.15568130e+00 1.57545603e+02 -27.8380 -8.4086 -0.0026 -0.0025 -0.0023 2.5816 35.9584 44.3610 66.8029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3958 41.0076 66.6786 80.3832 93.3898 102.0868 148.1083 176.0977 212.5493 216.7410 231.9715 248.8425 263.2623 299.4866 306.9445 340.4562 345.7963 382.1110 416.9881 458.5331 474.6764 564.7402 660.0683 700.2458 734.1124 768.8336 849.8908 910.8702 942.8072 965.3274 981.2258 984.9200 989.8494 1025.1119 1045.1502 1103.4343 1147.7052 1155.9874 1193.0922 1196.2100 1245.4615 1273.9002 1362.9738 1371.9601 1408.0456 1425.0979 1456.9064 1458.5650 1471.3635 1475.2400 1476.6995 1481.8766 1488.9956 1496.8839 1502.1798 1534.8202 1679.3275 1735.5552 3026.6970 3035.7332 3036.9627 3038.3758 3093.1416 3093.8222 3099.5000 3106.2173 3115.0294 3123.3205 3125.7861 3131.1394 3141.6417 3625.0803 4.1972 5.4054 1.7990 3.4255 2.9207 2.8319 2.3406 1.1366 3.5737 3.1537 3.1732 3.1128 1.0882 1.7730 1.9915 3.5272 2.6880 1.1342 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -933.5077546 1.649E-9 6.587E-6 0.2118682 0.2271633 -933.2805912 -933.279647 -933.3392682 7.4945221,-0.5493602,-6.9451619,-2.306489,-11.653721,-2.5073702 C01 [X(C7H14N2O2S1)] -0.4157434 -0.3674665 1.5877801 -0.5043625 -0.1208159 0.0709148 -0.1325268 -0.2572734 -0.031615 0.1589465 -0.0448495 -0.1741879 -2.8825576 0.1224649 -0.4641446 0.3115041 -0.1862158 0.1000429 0.0767521 0.0758626 -0.6623265 -0.9710021 0.0211013 -0.0175483 0.0394491 -0.5444734 0.193503 -0.0512097 0.1595823 -1.8270578 0.8240828 -0.1315457 -0.0256765 -0.0666323 -0.2357175 0.0029383 -1.0710847 -0.0341207 -0.3070517 -1.726231 0.016038 0.3133808 0.0084686 -0.5764248 0.0322082 0.5357643 0.0072205 -0.8899499 0.1676406 0.109534 -0.0175053 0.0588288 0.5532015 0.1336781 -0.1296619 0.1378702 0.1020672 0.0348144 -0.0407852 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0.0845525 0.0894179 0.0349694 0.0166687 0.0179642 0.0762573 -0.0631708 -0.0043163 -0.0009417 -0.1502832 0.0418944 0.0070647 0.0560106 -0.0108292 0.1824158 0.0111702 -0.0067848 0.0237241 -0.0425994 -0.0840086 0.0459225 -0.0366709 0.0105291 0.0743278 0.0512311 -0.0233342 0.0930651 0.051002 0.066511 0.0758889 0.0122626 0.0392581 0.0441553 0.0368416 0.0157104 0.0879617 -0.1289291 0.1150194 -0.0025263 -0.0343056 -0.0211048 -0.0955795 -0.0233142 -0.0247564 -0.0073614 0.0691497 0.1697581 0.0247929 -0.0100541 0.0399435 0.3867129 0.0062884 -0.0766264 0.0127238 0.3098392 -0.0428202 0.004476 0.0545748 -0.0015712 0.1230125 0.0236895 0.1078554 0.0176432 -0.0373801 -0.0358751 0.0139944 -0.0126543 -0.0391794 -0.0278467 -0.1157578 -0.1295331 -0.0972958 -0.0035408 -0.0321218 -0.0236337 0.0028063 0.0736931 -0.1068119 0.0865401 -0.0945056 0.0854659 0.0617953 213.153429|1.6544518|156.351666|6.7081224|-4.6706956|160.0652855 0.000004890 0.000007188 0.000008713 0.000001941 -0.000000760 -0.000000885 0.000010611 -0.000008077 0.000006405 -0.000011897 0.000000934 -0.000003517 -0.000013723 0.000006878 -0.000016061 -0.000008162 -0.000014167 -0.000001872 0.000002683 0.000004731 0.000006035 -0.000000793 0.000005340 0.000002134 0.000010193 0.000004144 0.000003605 -0.000002660 0.000008847 -0.000005689 0.000021951 0.000000769 -0.000018319 -0.000020918 -0.000004701 0.000009326 -0.000000588 0.000000568 0.000001642 0.000002297 0.000001214 0.000002492 0.000001539 -0.000000813 0.000000231 0.000000329 0.000003554 0.000002192 -0.000000313 0.000000578 0.000001376 -0.000001111 0.000002829 0.000002831 -0.000000575 0.000000471 0.000000902 -0.000002011 -0.000000513 0.000001432 -0.000000045 0.000000267 0.000001468 -0.000002875 0.000000423 0.000003339 -0.000000835 -0.000007083 0.000002534 -0.000004766 -0.000005516 -0.000004792 0.000007602 -0.000004942 -0.000002680 0.000007234 -0.000002165 -0.000002841 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.872,1.0363,.5668;-1.465,-.3817,.5136;-2.5697,.0043,-1.4713;-.2547,-.4352,-.2379;-3.6773,-.1872,.5154;2.1374,-.6131,.0406;2.2393,-.8255,-1.4688;2.9292,-1.6846,.8034;.7283,-.5746,.5585;1.9822,2.2148,-.5084;-2.5852,-.1713,-.2666;-5.0075,.0379,-.0342;1.689,-.0728,-2.0331;3.2869,-.8008,-1.7762;1.8236,-1.8039,-1.728;3.9761,-1.678,.4909;2.5112,-2.671,.5818;2.8869,-1.532,1.8853;.5854,-.6331,1.6381;.9043,2.0479,-.4617;2.3259,2.1519,-1.541;2.2023,3.2107,-.1188;-3.5611,-.3386,1.5068;-5.728,-.0331,.7796;-5.2509,-.7138,-.789;-5.083,1.029,-.4888; Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C7H14N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.872,1.0363,.5668;-1.465,-.3817,.5136;-2.5697,.0043,-1.4713;-.2547,-.4352,-.2379;-3.6773,-.1872,.5154;2.1374,-.6131,.0406;2.2393,-.8255,-1.4688;2.9292,-1.6846,.8034;.7283,-.5746,.5585;1.9822,2.2148,-.5084;-2.5852,-.1713,-.2666;-5.0075,.0379,-.0342;1.689,-.0728,-2.0331;3.2869,-.8008,-1.7762;1.8236,-1.8039,-1.728;3.9761,-1.6781,.4909;2.5112,-2.671,.5818;2.8869,-1.532,1.8853;.5854,-.6331,1.6381;.9043,2.0479,-.4617;2.3259,2.1519,-1.541;2.2023,3.2107,-.1188;-3.5611,-.3386,1.5068;-5.728,-.0331,.7796;-5.2509,-.7138,-.789;-5.083,1.029,-.4888; oldchk=/home/valentin/Almacen/Insecticides/G1/Aldicarb/gaussian/octanol/CONF3/o #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 Aldicarb/ CONF3 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 368 A 356 A 356 558 368 51 51 820.0282995589 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0223643335 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.563167 0.000000 5.901777 2.304230 0.000000 3.548059 1.425623 2.659703 0.000000 6.662744 2.220840 2.282598 3.513264 0.000000 1.880674 3.640629 4.982370 2.414777 5.849527 0.000000 2.830228 4.224787 4.880130 2.808492 6.273006 1.527702 0.000000 2.731700 4.592389 6.185843 3.575207 6.780147 1.535187 2.525215 0.000000 2.681494 2.202136 3.915605 1.272712 4.422728 1.501784 2.540942 2.477136 0.000000 1.826671 4.435008 5.151076 3.478433 6.232762 2.884908 3.198789 4.221705 3.239034 0.000000 5.650932 1.381257 1.217537 2.345558 1.343295 4.753105 5.014885 5.817475 3.438337 5.158741 0.000000 7.965155 3.609096 2.830024 4.780630 1.456763 7.174846 7.437730 8.164507 5.798707 7.336162 2.442412 0.000000 3.064121 4.065519 4.296306 2.670558 5.941751 2.189302 1.089840 3.490140 2.809093 2.764793 4.625849 6.989310 0.000000 3.006119 5.291450 5.919593 3.878543 7.357166 2.158129 1.092042 2.750132 3.471157 3.521912 6.095625 8.516757 1.774624 0.000000 3.798943 4.226354 4.757795 2.900510 6.156763 2.155121 1.094217 2.764884 2.817662 4.202734 4.923223 7.274918 1.762882 1.774808 0.000000 2.931294 5.593417 7.037665 4.469380 7.797269 2.172057 2.753875 1.092559 3.430865 4.486532 6.774548 9.161062 3.765386 2.526749 3.094024 0.000000 3.724817 4.588594 6.098196 3.649721 6.668615 2.160442 2.772117 1.094032 2.752159 5.033846 5.739423 8.015462 3.776736 3.107969 2.561205 1.772063 0.000000 2.886996 4.705678 6.588023 3.947202 6.839110 2.192980 3.488387 1.093501 2.708664 4.537296 6.035375 8.274673 4.349479 3.755216 3.776374 1.775426 1.771390 0.000000 3.027030 2.351894 4.475390 2.064939 4.430493 2.227340 3.524965 2.701096 1.090544 3.829998 3.727365 5.875929 3.874152 4.357051 3.772873 3.728953 2.996276 2.483188 0.000000 2.439870 3.530922 4.155026 2.749372 5.190463 2.975513 3.324607 4.430778 2.819402 1.091756 4.139915 6.258727 2.753621 3.939542 4.157515 4.922017 5.093008 4.717498 3.420263 0.000000 2.446553 5.001147 5.346445 3.879548 6.763023 3.190983 2.979565 4.536363 3.793968 1.090139 5.580324 7.779347 2.365879 3.114081 3.991985 4.639030 5.272666 5.062179 4.570792 1.787949 0.000000 2.376258 5.172469 5.906187 4.398173 6.820397 3.827688 4.256187 5.034123 4.118248 1.091810 5.863431 7.877521 3.835339 4.473905 5.280117 5.236232 5.931330 5.194061 4.525010 1.776160 1.777374 0.000000 6.645153 2.319893 3.157408 3.739706 1.009572 5.890458 6.537274 6.665597 4.399237 6.427176 2.031059 2.146696 6.337528 7.608336 6.450225 7.722396 6.570242 6.568406 4.158969 5.432268 7.081543 6.961100 0.000000 8.668833 4.285540 3.878489 5.581604 2.073428 7.921296 8.316355 8.813350 6.482701 8.133835 3.315284 1.089244 7.932500 9.401625 8.151696 9.846784 8.653425 8.813961 6.399663 7.061064 8.661714 8.615097 2.306005 0.000000 8.419146 4.017518 2.858304 5.034243 2.110689 7.435397 7.521849 8.389996 6.130698 7.808530 2.770091 1.092713 7.079595 8.595152 7.219294 9.365133 8.121543 8.604954 6.321328 6.754275 8.135480 8.449955 2.875192 1.775221 0.000000 8.024735 4.010681 2.886518 5.051734 2.112806 7.423697 7.616864 8.557409 6.118783 7.164045 2.780201 1.093087 7.032708 8.663818 7.567182 9.505594 8.515192 8.701453 6.278301 6.073424 7.567046 7.613998 2.858180 1.775716 1.776469 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8943,.8301,-.6985;1.4896,-.4245,-.5251;2.6452,.3977,1.2909;.3075,-.3536,.2687;3.6923,-.1733,-.6553;-2.0846,-.6521,.1287;-2.1288,-.5476,1.6522;-2.8628,-1.8807,-.363;-.6957,-.6833,-.4416;-2.0117,2.2313,.0724;2.6269,-.0249,.1492;5.0312,.1984,-.2178;-1.5871,.3212,2.0256;-3.1659,-.4885,1.9893;-1.6703,-1.4385,2.092;-3.8984,-1.8382,-.0172;-2.4029,-2.7872,.0416;-2.8619,-1.9561,-1.4539;-.5867,-.9618,-1.4904;-.9307,2.0883,.0185;-2.3185,2.3757,1.1084;-2.2798,3.1175,-.5063;3.5487,-.5313,-1.5883;5.7264,-.0208,-1.0272;5.326,-.3722,.6662;5.0866,1.2644,.0179; 1.6816378 0.3315465 0.3163294 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= 356 RedAO= T EigKep= 1.88D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 366 366 366 366 366 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -933.507754560972 -933.507754561 1 9.306686163132e+02 -3.836988077501e+03 1.152801944533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246448851 LenY= 4246312986 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. PT287.700S 2023-10-13T18:47:33.000 -88.84448 -19.19653 -19.10881 -14.37806 -14.34664 -10.32856 -10.22866 -10.22428 -10.20008 -10.18630 -10.16779 -10.16078 -7.93036 -5.89424 -5.89066 -5.88412 -1.13531 -1.04490 -0.94585 -0.90053 -0.82628 -0.75502 -0.71808 -0.69631 -0.65601 -0.62926 -0.59486 -0.56606 -0.53964 -0.50222 -0.48986 -0.46928 -0.46081 -0.46027 -0.44124 -0.43422 -0.42272 -0.41977 -0.40115 -0.39723 -0.38894 -0.38032 -0.36689 -0.36163 -0.34618 -0.31764 -0.30512 -0.29887 -0.28939 -0.26650 -0.23284 -0.03186 0.00308 0.01157 0.01447 0.02791 0.02950 0.03340 0.03412 0.03963 0.04526 0.04713 0.05250 0.05784 0.06351 0.06678 0.07545 0.07914 0.08291 0.08774 0.09237 0.09624 0.10072 0.10417 0.10792 0.11384 0.11573 0.11769 0.13402 0.13598 0.14147 0.14597 0.15235 0.15478 0.16393 0.16759 0.17228 0.18026 0.18725 0.19013 0.19845 0.19915 0.20447 0.20958 0.21653 0.21966 0.22168 0.22541 0.23127 0.23472 0.23857 0.24371 0.24779 0.25141 0.25769 0.26193 0.27195 0.27615 0.28261 0.29034 0.29397 0.30096 0.30257 0.31401 0.32287 0.33031 0.33238 0.34389 0.34661 0.35561 0.36632 0.37181 0.38849 0.39327 0.40590 0.41329 0.42436 0.43249 0.43681 0.44481 0.47275 0.48590 0.50358 0.50896 0.51122 0.53018 0.53609 0.54171 0.56302 0.56693 0.59205 0.59829 0.59951 0.60471 0.61415 0.62287 0.62884 0.63514 0.64354 0.65043 0.66087 0.66596 0.66777 0.68407 0.68761 0.69564 0.71490 0.72261 0.73817 0.74066 0.75904 0.77621 0.78751 0.80508 0.81354 0.82704 0.83983 0.84998 0.85519 0.86600 0.88388 0.89066 0.90112 0.93558 0.95142 0.96165 0.99084 1.00588 1.01055 1.03299 1.03499 1.05447 1.06368 1.09529 1.09991 1.11516 1.13862 1.14684 1.16968 1.17816 1.19970 1.21960 1.22866 1.23549 1.26374 1.28674 1.30455 1.33857 1.34837 1.35807 1.40926 1.43625 1.44600 1.45340 1.46662 1.47821 1.48573 1.49336 1.49782 1.53336 1.54628 1.55292 1.55672 1.56230 1.57968 1.59715 1.61034 1.62592 1.63749 1.64364 1.66031 1.66207 1.68360 1.69198 1.69448 1.70925 1.71792 1.73723 1.74908 1.75893 1.77358 1.78403 1.79539 1.80828 1.81692 1.83505 1.85184 1.87156 1.88742 1.91074 1.93310 1.93988 1.96191 1.99808 2.01418 2.03589 2.05112 2.06323 2.06643 2.11196 2.11857 2.13539 2.16552 2.19393 2.20833 2.22293 2.23255 2.27415 2.28934 2.31152 2.33672 2.40345 2.42712 2.44691 2.46356 2.47441 2.48209 2.49598 2.49700 2.50733 2.51528 2.51923 2.53293 2.54123 2.55619 2.56340 2.59074 2.59848 2.60452 2.60742 2.62699 2.64677 2.66791 2.68204 2.69886 2.71573 2.72682 2.73888 2.77271 2.78334 2.82365 2.84687 2.85332 2.88807 2.90647 2.92594 2.95202 2.96250 2.98461 2.99343 3.01562 3.04462 3.08461 3.13993 3.15137 3.16832 3.21294 3.22598 3.35975 3.36434 3.39229 3.45415 3.60473 3.63750 3.65831 3.70353 3.73978 3.74743 3.75936 3.78370 3.80435 3.81899 3.83398 3.85333 3.86809 3.90625 3.94176 4.10835 4.18485 4.27033 4.36946 4.67947 4.83240 4.91179 4.98852 5.04085 5.20445 5.44274 5.72188 5.85790 7.98880 17.36186 17.47040 17.50235 23.76182 23.85558 23.92372 23.92549 23.93376 23.96710 23.97944 35.54652 35.60209 49.89226 50.01353 189.17058 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 S O O N N C C C C C C C H H H H H H H H H H H H H H -0.000918 0.122350 -0.445024 -0.419085 -0.410620 0.682274 -0.701199 -0.539782 -0.278699 -0.728302 0.292841 -0.264714 0.175994 0.174618 0.172469 0.175796 0.175041 0.175053 0.183373 0.205195 0.206218 0.194826 0.340931 0.163988 0.173906 0.173472 -0.00000 0.9547 -1.7258 -3.7929 4.2751 -66.3769 -74.8983 -84.1923 0.0703 -16.7701 0.8760 8.7789 0.2575 -9.0365 0.0703 -16.7701 0.8760 155.4251 8.7522 -12.5663 -7.7841 -18.6370 -32.5362 5.7954 -7.8222 -2.2552 -4.2081 -3308.2313 -594.9460 -415.3053 26.1864 -197.3285 -22.4112 -6.8383 -58.2884 13.5140 -714.0966 -697.0301 -169.9062 7.8724 0.9172 -13.5306 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 VALENTIN 2023-10-13T00:00:00.000 0 Wavefunction Aldicarb/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.5077546 RMSD=2.790e-09 Dipole=-0.4157435,-0.3674663,1.5877778 Quadrupole=7.4945156,-0.5493583,-6.9451573,-2.3064912,-11.6537153,-2.5073715 PG=C01 [X(C7H14N2O2S1)] 0 2.871967201 1.0362803822 0.566794828 0 -1.4649632649 -0.381712082 0.5136390968 0 -2.5697388683 0.0042902186 -1.471291933 0 -0.254680578 -0.4352248755 -0.2378606539 0 -3.6772708282 -0.1872355048 0.515400008 0 2.1373816502 -0.6130989237 0.0406124543 0 2.2393254868 -0.825507611 -1.4688127593 0 2.9292030734 -1.684554478 0.8033705293 0 0.7282529385 -0.5745676005 0.5585198688 0 1.9821690026 2.2148352186 -0.5083773038 0 -2.5851650171 -0.1712911443 -0.2665801253 0 -5.007481247 0.0378667261 -0.0341699488 0 1.6889837013 -0.0728440359 -2.0330572003 0 3.2869180602 -0.8008053075 -1.7762129932 0 1.8235650693 -1.8039094027 -1.7280128745 0 3.976112833 -1.678049706 0.4909245075 0 2.5111834613 -2.6709926212 0.5817746202 0 2.88690016 -1.5319766465 1.8853474811 0 0.5853686012 -0.6330692444 1.6380785826 0 0.9042649796 2.0478764073 -0.4616921055 0 2.32590002 2.1519247033 -1.5409930057 0 2.202317123 3.2107187107 -0.1187617753 0 -3.5610853906 -0.3386112047 1.5067741675 0 -5.7280151889 -0.0331461487 0.7796110961 0 -5.250904955 -0.7138252935 -0.7889720436 0 -5.0830308289 1.0290382329 -0.4888239915 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C7H14N2O2S)] 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.872,1.0363,.5668;-1.465,-.3817,.5136;-2.5697,.0043,-1.4713;-.2547,-.4352,-.2379;-3.6773,-.1872,.5154;2.1374,-.6131,.0406;2.2393,-.8255,-1.4688;2.9292,-1.6846,.8034;.7283,-.5746,.5585;1.9822,2.2148,-.5084;-2.5852,-.1713,-.2666;-5.0075,.0379,-.0342;1.689,-.0728,-2.0331;3.2869,-.8008,-1.7762;1.8236,-1.8039,-1.728;3.9761,-1.6781,.4909;2.5112,-2.671,.5818;2.8869,-1.532,1.8853;.5854,-.6331,1.6381;.9043,2.0479,-.4617;2.3259,2.1519,-1.541;2.2023,3.2107,-.1188;-3.5611,-.3386,1.5068;-5.728,-.0331,.7796;-5.2509,-.7138,-.789;-5.083,1.029,-.4888; oldchk=/home/valentin/Almacen/Insecticides/G1/Aldicarb/gaussian/octanol/CONF3/o #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 Aldicarb/ CONF3 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 368 A 356 A 356 558 368 51 51 820.0282995589 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0223643335 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.563167 0.000000 5.901777 2.304230 0.000000 3.548059 1.425623 2.659703 0.000000 6.662744 2.220840 2.282598 3.513264 0.000000 1.880674 3.640629 4.982370 2.414777 5.849527 0.000000 2.830228 4.224787 4.880130 2.808492 6.273006 1.527702 0.000000 2.731700 4.592389 6.185843 3.575207 6.780147 1.535187 2.525215 0.000000 2.681494 2.202136 3.915605 1.272712 4.422728 1.501784 2.540942 2.477136 0.000000 1.826671 4.435008 5.151076 3.478433 6.232762 2.884908 3.198789 4.221705 3.239034 0.000000 5.650932 1.381257 1.217537 2.345558 1.343295 4.753105 5.014885 5.817475 3.438337 5.158741 0.000000 7.965155 3.609096 2.830024 4.780630 1.456763 7.174846 7.437730 8.164507 5.798707 7.336162 2.442412 0.000000 3.064121 4.065519 4.296306 2.670558 5.941751 2.189302 1.089840 3.490140 2.809093 2.764793 4.625849 6.989310 0.000000 3.006119 5.291450 5.919593 3.878543 7.357166 2.158129 1.092042 2.750132 3.471157 3.521912 6.095625 8.516757 1.774624 0.000000 3.798943 4.226354 4.757795 2.900510 6.156763 2.155121 1.094217 2.764884 2.817662 4.202734 4.923223 7.274918 1.762882 1.774808 0.000000 2.931294 5.593417 7.037665 4.469380 7.797269 2.172057 2.753875 1.092559 3.430865 4.486532 6.774548 9.161062 3.765386 2.526749 3.094024 0.000000 3.724817 4.588594 6.098196 3.649721 6.668615 2.160442 2.772117 1.094032 2.752159 5.033846 5.739423 8.015462 3.776736 3.107969 2.561205 1.772063 0.000000 2.886996 4.705678 6.588023 3.947202 6.839110 2.192980 3.488387 1.093501 2.708664 4.537296 6.035375 8.274673 4.349479 3.755216 3.776374 1.775426 1.771390 0.000000 3.027030 2.351894 4.475390 2.064939 4.430493 2.227340 3.524965 2.701096 1.090544 3.829998 3.727365 5.875929 3.874152 4.357051 3.772873 3.728953 2.996276 2.483188 0.000000 2.439870 3.530922 4.155026 2.749372 5.190463 2.975513 3.324607 4.430778 2.819402 1.091756 4.139915 6.258727 2.753621 3.939542 4.157515 4.922017 5.093008 4.717498 3.420263 0.000000 2.446553 5.001147 5.346445 3.879548 6.763023 3.190983 2.979565 4.536363 3.793968 1.090139 5.580324 7.779347 2.365879 3.114081 3.991985 4.639030 5.272666 5.062179 4.570792 1.787949 0.000000 2.376258 5.172469 5.906187 4.398173 6.820397 3.827688 4.256187 5.034123 4.118248 1.091810 5.863431 7.877521 3.835339 4.473905 5.280117 5.236232 5.931330 5.194061 4.525010 1.776160 1.777374 0.000000 6.645153 2.319893 3.157408 3.739706 1.009572 5.890458 6.537274 6.665597 4.399237 6.427176 2.031059 2.146696 6.337528 7.608336 6.450225 7.722396 6.570242 6.568406 4.158969 5.432268 7.081543 6.961100 0.000000 8.668833 4.285540 3.878489 5.581604 2.073428 7.921296 8.316355 8.813350 6.482701 8.133835 3.315284 1.089244 7.932500 9.401625 8.151696 9.846784 8.653425 8.813961 6.399663 7.061064 8.661714 8.615097 2.306005 0.000000 8.419146 4.017518 2.858304 5.034243 2.110689 7.435397 7.521849 8.389996 6.130698 7.808530 2.770091 1.092713 7.079595 8.595152 7.219294 9.365133 8.121543 8.604954 6.321328 6.754275 8.135480 8.449955 2.875192 1.775221 0.000000 8.024735 4.010681 2.886518 5.051734 2.112806 7.423697 7.616864 8.557409 6.118783 7.164045 2.780201 1.093087 7.032708 8.663818 7.567182 9.505594 8.515192 8.701453 6.278301 6.073424 7.567046 7.613998 2.858180 1.775716 1.776469 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8943,.8301,-.6985;1.4896,-.4245,-.5251;2.6452,.3977,1.2909;.3075,-.3536,.2687;3.6923,-.1733,-.6553;-2.0846,-.6521,.1287;-2.1288,-.5476,1.6522;-2.8628,-1.8807,-.363;-.6957,-.6833,-.4416;-2.0117,2.2313,.0724;2.6269,-.0249,.1492;5.0312,.1984,-.2178;-1.5871,.3212,2.0256;-3.1659,-.4885,1.9893;-1.6703,-1.4385,2.092;-3.8984,-1.8382,-.0172;-2.4029,-2.7872,.0416;-2.8619,-1.9561,-1.4539;-.5867,-.9618,-1.4904;-.9307,2.0883,.0185;-2.3185,2.3757,1.1084;-2.2798,3.1175,-.5063;3.5487,-.5313,-1.5883;5.7264,-.0208,-1.0272;5.326,-.3722,.6662;5.0866,1.2644,.0179; 1.6816378 0.3315465 0.3163294 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= 356 RedAO= T EigKep= 1.88D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 366 366 366 366 366 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -933.507754560972 -933.507754561 1 9.306686163132e+02 -3.836988077501e+03 1.152801944533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246448851 LenY= 4246312986 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 4.5668 271.49 0.0734 0.000 51 52 0.69217 -933.339927398 2 Singlet-A 5.5948 221.61 0.0102 0.000 51 53 0.47761 51 54 -0.40749 51 55 0.23461 51 57 -0.14774 3 Singlet-A 5.7475 215.72 0.2232 0.000 50 52 0.51160 51 53 0.24983 51 54 0.34906 51 55 0.15681 51 57 0.11455 4 Singlet-A 5.7692 214.91 0.0669 0.000 50 52 0.47072 51 53 -0.29201 51 54 -0.37411 51 55 -0.16371 51 57 -0.11151 5 Singlet-A 6.0392 205.30 0.0044 0.000 46 52 -0.15766 47 52 0.59909 48 52 0.27991 49 52 -0.14235 6 Singlet-A 6.1216 202.54 0.0029 0.000 50 53 -0.11943 51 53 -0.32470 51 55 0.55020 51 57 -0.11235 51 58 -0.18979 7 Singlet-A 6.2325 198.93 0.0011 0.000 51 54 -0.22146 51 55 0.20003 51 57 0.54998 51 58 0.26171 8 Singlet-A 6.3319 195.81 0.2049 0.000 47 52 0.22393 48 52 -0.23224 49 52 0.55574 51 56 0.18421 51 58 0.11113 9 Singlet-A 6.3710 194.61 0.0668 0.000 47 52 -0.20907 48 52 0.58480 49 52 0.26111 51 56 0.13452 10 Singlet-A 6.4314 192.78 0.0309 0.000 49 52 -0.21215 51 56 0.56780 51 57 -0.19045 51 58 0.18100 51 59 0.15418 PT8017.300S 2023-10-13T18:53:12.000 -88.84448 -19.19653 -19.10881 -14.37806 -14.34664 -10.32856 -10.22866 -10.22428 -10.20008 -10.18630 -10.16779 -10.16078 -7.93036 -5.89424 -5.89066 -5.88412 -1.13531 -1.04490 -0.94585 -0.90053 -0.82628 -0.75502 -0.71808 -0.69631 -0.65601 -0.62926 -0.59486 -0.56606 -0.53964 -0.50222 -0.48986 -0.46928 -0.46081 -0.46027 -0.44124 -0.43422 -0.42272 -0.41977 -0.40115 -0.39723 -0.38894 -0.38032 -0.36689 -0.36163 -0.34618 -0.31764 -0.30512 -0.29887 -0.28939 -0.26650 -0.23284 -0.03186 0.00308 0.01157 0.01447 0.02791 0.02950 0.03340 0.03412 0.03963 0.04526 0.04713 0.05250 0.05784 0.06351 0.06678 0.07545 0.07914 0.08291 0.08774 0.09237 0.09624 0.10072 0.10417 0.10792 0.11384 0.11573 0.11769 0.13402 0.13598 0.14147 0.14597 0.15235 0.15478 0.16393 0.16759 0.17228 0.18026 0.18725 0.19013 0.19845 0.19915 0.20447 0.20958 0.21653 0.21966 0.22168 0.22541 0.23127 0.23472 0.23857 0.24371 0.24779 0.25141 0.25769 0.26193 0.27195 0.27615 0.28261 0.29034 0.29397 0.30096 0.30257 0.31401 0.32287 0.33031 0.33238 0.34389 0.34661 0.35561 0.36632 0.37181 0.38849 0.39327 0.40590 0.41329 0.42436 0.43249 0.43681 0.44481 0.47275 0.48590 0.50358 0.50896 0.51122 0.53018 0.53609 0.54171 0.56302 0.56693 0.59205 0.59829 0.59951 0.60471 0.61415 0.62287 0.62884 0.63514 0.64354 0.65043 0.66087 0.66596 0.66777 0.68407 0.68761 0.69564 0.71490 0.72261 0.73817 0.74066 0.75904 0.77621 0.78751 0.80508 0.81354 0.82704 0.83983 0.84998 0.85519 0.86600 0.88388 0.89066 0.90112 0.93558 0.95142 0.96165 0.99084 1.00588 1.01055 1.03299 1.03499 1.05447 1.06368 1.09529 1.09991 1.11516 1.13862 1.14684 1.16968 1.17816 1.19970 1.21960 1.22866 1.23549 1.26374 1.28674 1.30455 1.33857 1.34837 1.35807 1.40926 1.43625 1.44600 1.45340 1.46662 1.47821 1.48573 1.49336 1.49782 1.53336 1.54628 1.55292 1.55672 1.56230 1.57968 1.59715 1.61034 1.62592 1.63749 1.64364 1.66031 1.66207 1.68360 1.69198 1.69448 1.70925 1.71792 1.73723 1.74908 1.75893 1.77358 1.78403 1.79539 1.80828 1.81692 1.83505 1.85184 1.87156 1.88742 1.91074 1.93310 1.93988 1.96191 1.99808 2.01418 2.03589 2.05112 2.06323 2.06643 2.11196 2.11857 2.13539 2.16552 2.19393 2.20833 2.22293 2.23255 2.27415 2.28934 2.31152 2.33672 2.40345 2.42712 2.44691 2.46356 2.47441 2.48209 2.49598 2.49700 2.50733 2.51528 2.51923 2.53293 2.54123 2.55619 2.56340 2.59074 2.59848 2.60452 2.60742 2.62699 2.64677 2.66791 2.68204 2.69886 2.71573 2.72682 2.73888 2.77271 2.78334 2.82365 2.84687 2.85332 2.88807 2.90647 2.92594 2.95202 2.96250 2.98461 2.99343 3.01562 3.04462 3.08461 3.13993 3.15137 3.16832 3.21294 3.22598 3.35975 3.36434 3.39229 3.45415 3.60473 3.63750 3.65831 3.70353 3.73978 3.74743 3.75936 3.78370 3.80435 3.81899 3.83398 3.85333 3.86809 3.90625 3.94176 4.10835 4.18485 4.27033 4.36946 4.67947 4.83240 4.91179 4.98852 5.04085 5.20445 5.44274 5.72188 5.85790 7.98880 17.36186 17.47040 17.50235 23.76182 23.85558 23.92372 23.92549 23.93376 23.96710 23.97944 35.54652 35.60209 49.89226 50.01353 189.17058 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 S O O N N C C C C C C C H H H H H H H H H H H H H H -0.000918 0.122350 -0.445024 -0.419085 -0.410620 0.682274 -0.701199 -0.539782 -0.278699 -0.728302 0.292841 -0.264714 0.175994 0.174618 0.172469 0.175796 0.175041 0.175053 0.183373 0.205195 0.206218 0.194826 0.340931 0.163988 0.173906 0.173472 -0.00000 0.9547 -1.7258 -3.7929 4.2751 -66.3769 -74.8983 -84.1923 0.0703 -16.7701 0.8760 8.7789 0.2575 -9.0365 0.0703 -16.7701 0.8760 155.4251 8.7522 -12.5663 -7.7841 -18.6370 -32.5362 5.7954 -7.8222 -2.2552 -4.2081 -3308.2313 -594.9460 -415.3053 26.1864 -197.3285 -22.4112 -6.8383 -58.2884 13.5140 -714.0966 -697.0301 -169.9062 7.8724 0.9172 -13.5306 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 VALENTIN 2023-10-13T00:00:00.000 0 Electronic spectrum Aldicarb/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.5077546 RMSD=2.789e-09 PG=C01 [X(C7H14N2O2S1)] 0 2.871967201 1.0362803822 0.566794828 0 -1.4649632649 -0.381712082 0.5136390968 0 -2.5697388683 0.0042902186 -1.471291933 0 -0.254680578 -0.4352248755 -0.2378606539 0 -3.6772708282 -0.1872355048 0.515400008 0 2.1373816502 -0.6130989237 0.0406124543 0 2.2393254868 -0.825507611 -1.4688127593 0 2.9292030734 -1.684554478 0.8033705293 0 0.7282529385 -0.5745676005 0.5585198688 0 1.9821690026 2.2148352186 -0.5083773038 0 -2.5851650171 -0.1712911443 -0.2665801253 0 -5.007481247 0.0378667261 -0.0341699488 0 1.6889837013 -0.0728440359 -2.0330572003 0 3.2869180602 -0.8008053075 -1.7762129932 0 1.8235650693 -1.8039094027 -1.7280128745 0 3.976112833 -1.678049706 0.4909245075 0 2.5111834613 -2.6709926212 0.5817746202 0 2.88690016 -1.5319766465 1.8853474811 0 0.5853686012 -0.6330692444 1.6380785826 0 0.9042649796 2.0478764073 -0.4616921055 0 2.32590002 2.1519247033 -1.5409930057 0 2.202317123 3.2107187107 -0.1187617753 0 -3.5610853906 -0.3386112047 1.5067741675 0 -5.7280151889 -0.0331461487 0.7796110961 0 -5.250904955 -0.7138252935 -0.7889720436 0 -5.0830308289 1.0290382329 -0.4888239915 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C7H14N2O2S)] 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.872,1.0363,.5668;-1.465,-.3817,.5136;-2.5697,.0043,-1.4713;-.2547,-.4352,-.2379;-3.6773,-.1872,.5154;2.1374,-.6131,.0406;2.2393,-.8255,-1.4688;2.9292,-1.6846,.8034;.7283,-.5746,.5585;1.9822,2.2148,-.5084;-2.5852,-.1713,-.2666;-5.0075,.0379,-.0342;1.689,-.0728,-2.0331;3.2869,-.8008,-1.7762;1.8236,-1.8039,-1.728;3.9761,-1.6781,.4909;2.5112,-2.671,.5818;2.8869,-1.532,1.8853;.5854,-.6331,1.6381;.9043,2.0479,-.4617;2.3259,2.1519,-1.541;2.2023,3.2107,-.1188;-3.5611,-.3386,1.5068;-5.728,-.0331,.7796;-5.2509,-.7138,-.789;-5.083,1.029,-.4888; oldchk=/home/valentin/Almacen/Insecticides/G1/Aldicarb/gaussian/octanol/CONF3/o #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 Aldicarb/ CONF3 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 674 A 602 A 602 864 674 51 51 820.0282995589 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0223643335 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.563167 0.000000 5.901777 2.304230 0.000000 3.548059 1.425623 2.659703 0.000000 6.662744 2.220840 2.282598 3.513264 0.000000 1.880674 3.640629 4.982370 2.414777 5.849527 0.000000 2.830228 4.224787 4.880130 2.808492 6.273006 1.527702 0.000000 2.731700 4.592389 6.185843 3.575207 6.780147 1.535187 2.525215 0.000000 2.681494 2.202136 3.915605 1.272712 4.422728 1.501784 2.540942 2.477136 0.000000 1.826671 4.435008 5.151076 3.478433 6.232762 2.884908 3.198789 4.221705 3.239034 0.000000 5.650932 1.381257 1.217537 2.345558 1.343295 4.753105 5.014885 5.817475 3.438337 5.158741 0.000000 7.965155 3.609096 2.830024 4.780630 1.456763 7.174846 7.437730 8.164507 5.798707 7.336162 2.442412 0.000000 3.064121 4.065519 4.296306 2.670558 5.941751 2.189302 1.089840 3.490140 2.809093 2.764793 4.625849 6.989310 0.000000 3.006119 5.291450 5.919593 3.878543 7.357166 2.158129 1.092042 2.750132 3.471157 3.521912 6.095625 8.516757 1.774624 0.000000 3.798943 4.226354 4.757795 2.900510 6.156763 2.155121 1.094217 2.764884 2.817662 4.202734 4.923223 7.274918 1.762882 1.774808 0.000000 2.931294 5.593417 7.037665 4.469380 7.797269 2.172057 2.753875 1.092559 3.430865 4.486532 6.774548 9.161062 3.765386 2.526749 3.094024 0.000000 3.724817 4.588594 6.098196 3.649721 6.668615 2.160442 2.772117 1.094032 2.752159 5.033846 5.739423 8.015462 3.776736 3.107969 2.561205 1.772063 0.000000 2.886996 4.705678 6.588023 3.947202 6.839110 2.192980 3.488387 1.093501 2.708664 4.537296 6.035375 8.274673 4.349479 3.755216 3.776374 1.775426 1.771390 0.000000 3.027030 2.351894 4.475390 2.064939 4.430493 2.227340 3.524965 2.701096 1.090544 3.829998 3.727365 5.875929 3.874152 4.357051 3.772873 3.728953 2.996276 2.483188 0.000000 2.439870 3.530922 4.155026 2.749372 5.190463 2.975513 3.324607 4.430778 2.819402 1.091756 4.139915 6.258727 2.753621 3.939542 4.157515 4.922017 5.093008 4.717498 3.420263 0.000000 2.446553 5.001147 5.346445 3.879548 6.763023 3.190983 2.979565 4.536363 3.793968 1.090139 5.580324 7.779347 2.365879 3.114081 3.991985 4.639030 5.272666 5.062179 4.570792 1.787949 0.000000 2.376258 5.172469 5.906187 4.398173 6.820397 3.827688 4.256187 5.034123 4.118248 1.091810 5.863431 7.877521 3.835339 4.473905 5.280117 5.236232 5.931330 5.194061 4.525010 1.776160 1.777374 0.000000 6.645153 2.319893 3.157408 3.739706 1.009572 5.890458 6.537274 6.665597 4.399237 6.427176 2.031059 2.146696 6.337528 7.608336 6.450225 7.722396 6.570242 6.568406 4.158969 5.432268 7.081543 6.961100 0.000000 8.668833 4.285540 3.878489 5.581604 2.073428 7.921296 8.316355 8.813350 6.482701 8.133835 3.315284 1.089244 7.932500 9.401625 8.151696 9.846784 8.653425 8.813961 6.399663 7.061064 8.661714 8.615097 2.306005 0.000000 8.419146 4.017518 2.858304 5.034243 2.110689 7.435397 7.521849 8.389996 6.130698 7.808530 2.770091 1.092713 7.079595 8.595152 7.219294 9.365133 8.121543 8.604954 6.321328 6.754275 8.135480 8.449955 2.875192 1.775221 0.000000 8.024735 4.010681 2.886518 5.051734 2.112806 7.423697 7.616864 8.557409 6.118783 7.164045 2.780201 1.093087 7.032708 8.663818 7.567182 9.505594 8.515192 8.701453 6.278301 6.073424 7.567046 7.613998 2.858180 1.775716 1.776469 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8943,.8301,-.6985;1.4896,-.4245,-.5251;2.6452,.3977,1.2909;.3075,-.3536,.2687;3.6923,-.1733,-.6553;-2.0846,-.6521,.1287;-2.1288,-.5476,1.6522;-2.8628,-1.8807,-.363;-.6957,-.6833,-.4416;-2.0117,2.2313,.0724;2.6269,-.0249,.1492;5.0312,.1984,-.2178;-1.5871,.3212,2.0256;-3.1659,-.4885,1.9893;-1.6703,-1.4385,2.092;-3.8984,-1.8382,-.0172;-2.4029,-2.7872,.0416;-2.8619,-1.9561,-1.4539;-.5867,-.9618,-1.4904;-.9307,2.0883,.0185;-2.3185,2.3757,1.1084;-2.2798,3.1175,-.5063;3.5487,-.5313,-1.5883;5.7264,-.0208,-1.0272;5.326,-.3722,.6662;5.0866,1.2644,.0179; 1.6816378 0.3315465 0.3163294 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= 602 RedAO= T EigKep= 1.16D-05 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 662 662 662 662 662 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -933.511748707222 -933.549123466209 -0.037374758987 -933.549144277943 -0.000020811734 -933.549367697977 -0.000223420034 -933.549380790296 -0.000013092319 -933.549382881036 -0.000002090740 -933.549383046354 -0.000000165319 -933.549383073185 -0.000000026831 -933.549383074643 -0.000000001458 -933.549383074881 -0.000000000238 -933.549383074908 -0.000000000027 -933.549383075 11 9.304925149868e+02 -3.837061996386e+03 1.153010336230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245801671 LenY= 4245346721 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. PT6393S 2023-10-13T18:57:41.000 -88.84391 -19.19586 -19.10692 -14.37645 -14.34515 -10.32463 -10.22643 -10.22187 -10.19830 -10.18412 -10.16626 -10.15919 -7.92871 -5.89228 -5.88905 -5.88319 -1.13093 -1.04056 -0.94307 -0.89722 -0.82361 -0.75289 -0.71604 -0.69525 -0.65429 -0.62721 -0.59301 -0.56363 -0.53801 -0.50073 -0.48868 -0.46779 -0.45953 -0.45860 -0.43963 -0.43356 -0.42195 -0.41882 -0.40024 -0.39629 -0.38838 -0.37914 -0.36574 -0.36081 -0.34493 -0.31679 -0.30393 -0.29754 -0.28833 -0.26602 -0.23257 -0.03124 0.00194 0.01035 0.01302 0.02678 0.02749 0.03217 0.03562 0.03873 0.04438 0.04586 0.05109 0.05622 0.06147 0.06452 0.07473 0.07772 0.08078 0.08509 0.09068 0.09411 0.09852 0.10231 0.10555 0.11150 0.11408 0.11521 0.12908 0.13337 0.13531 0.14307 0.14901 0.15098 0.16059 0.16378 0.16744 0.17492 0.18394 0.18567 0.19125 0.19187 0.19867 0.20278 0.20993 0.21034 0.21462 0.21956 0.22107 0.22757 0.22906 0.23505 0.23713 0.24063 0.24917 0.25451 0.26140 0.26601 0.27369 0.27687 0.28124 0.28673 0.29012 0.29304 0.29942 0.30120 0.30815 0.31345 0.31776 0.32051 0.32800 0.33734 0.34187 0.35011 0.35277 0.35874 0.36347 0.36632 0.37517 0.38110 0.38329 0.39339 0.39963 0.40707 0.40839 0.41355 0.43061 0.44627 0.45082 0.45331 0.45764 0.46864 0.47360 0.48003 0.48675 0.49348 0.49961 0.50200 0.51222 0.52330 0.53419 0.53954 0.54758 0.55229 0.56282 0.56749 0.56759 0.58227 0.58699 0.59182 0.59558 0.60304 0.60403 0.61347 0.61914 0.62435 0.63281 0.63955 0.64790 0.65172 0.65425 0.66505 0.67583 0.68027 0.68349 0.69420 0.70136 0.70433 0.71261 0.72051 0.72349 0.73081 0.74442 0.75626 0.76693 0.77537 0.77876 0.79016 0.79857 0.81088 0.81237 0.82019 0.82368 0.83520 0.83851 0.84106 0.85111 0.85563 0.86459 0.87540 0.89022 0.89773 0.90215 0.91183 0.91648 0.92921 0.94006 0.95087 0.95979 0.96802 0.98375 0.99187 1.00705 1.01023 1.01972 1.02352 1.03303 1.04679 1.05017 1.05532 1.05720 1.06534 1.07298 1.08104 1.09059 1.09797 1.09924 1.10383 1.10930 1.11913 1.12103 1.12558 1.12969 1.14413 1.14713 1.15336 1.17709 1.17941 1.18746 1.19951 1.20814 1.22431 1.22627 1.23632 1.24146 1.24638 1.25504 1.26073 1.26565 1.27081 1.27603 1.29143 1.29513 1.29915 1.31392 1.33770 1.34968 1.35317 1.36049 1.37267 1.37986 1.38728 1.39363 1.41235 1.41300 1.43644 1.43916 1.44224 1.44378 1.46424 1.46507 1.47637 1.48055 1.49213 1.51194 1.51690 1.52977 1.54847 1.55038 1.56322 1.56481 1.58488 1.60100 1.61534 1.63497 1.64798 1.67305 1.69348 1.70684 1.72122 1.72942 1.74244 1.76940 1.78163 1.78914 1.80247 1.81339 1.82962 1.83280 1.84486 1.85447 1.86433 1.88018 1.89274 1.90078 1.91631 1.92340 1.94029 1.95503 1.97897 2.01379 2.03853 2.04507 2.04684 2.07261 2.09719 2.10556 2.11156 2.12235 2.13959 2.14367 2.16251 2.16972 2.18216 2.18539 2.20933 2.22045 2.23389 2.27557 2.29035 2.30517 2.33582 2.35243 2.37471 2.38160 2.39382 2.40836 2.42042 2.44098 2.45137 2.49229 2.51689 2.54536 2.57424 2.59743 2.63779 2.68671 2.72472 2.75142 2.76379 2.76549 2.79116 2.79298 2.81180 2.82137 2.82770 2.84857 2.84947 2.85718 2.87890 2.88834 2.91667 2.92071 2.93869 2.95078 2.96413 2.96878 2.98327 3.00112 3.01760 3.03710 3.04510 3.06013 3.07335 3.10152 3.11754 3.12703 3.14481 3.15214 3.17098 3.17378 3.18864 3.21682 3.22746 3.23457 3.23927 3.24593 3.25172 3.26319 3.27771 3.30788 3.31226 3.32438 3.34622 3.35982 3.36466 3.37276 3.37741 3.40527 3.42697 3.43409 3.44341 3.47447 3.47929 3.49080 3.50316 3.50525 3.53630 3.55566 3.58254 3.59169 3.59903 3.61201 3.62148 3.65205 3.66799 3.68536 3.69811 3.71861 3.73672 3.74729 3.77323 3.78642 3.81033 3.83241 3.85790 3.88076 3.89271 3.91190 3.91794 3.92652 3.94843 3.95469 3.98290 4.02119 4.02295 4.04463 4.06787 4.10208 4.11894 4.13307 4.16018 4.17499 4.21403 4.25686 4.26291 4.26441 4.27390 4.28697 4.29819 4.32406 4.32618 4.33276 4.34678 4.36156 4.37084 4.38141 4.39212 4.40189 4.41730 4.42569 4.43311 4.43748 4.44790 4.45594 4.46877 4.47979 4.50048 4.53151 4.55834 4.56897 4.58451 4.59382 4.61478 4.62909 4.63531 4.65832 4.67006 4.70785 4.74286 4.75145 4.76220 4.81382 4.86163 4.89900 4.90545 4.91140 4.93046 4.98240 5.00624 5.03871 5.07724 5.10784 5.12089 5.16761 5.19742 5.20005 5.26325 5.28896 5.31235 5.37393 5.41109 5.44035 5.48273 5.50056 5.54706 5.55659 5.59109 5.62129 5.66581 5.70603 5.74861 5.75656 5.77529 5.78534 5.80190 5.80835 5.84639 5.86268 5.87034 5.91859 5.92919 5.95454 6.10567 6.21224 6.28031 6.33443 6.62922 6.87124 6.95950 7.12444 7.13557 7.18646 7.19589 7.22974 7.24556 7.26986 7.28186 7.30269 7.31281 7.32198 7.38054 7.38341 7.49704 7.52533 7.60042 7.60537 7.62663 7.66469 7.71019 7.80005 7.81688 7.85829 7.88714 7.90502 7.93531 7.96586 8.00150 8.07372 8.07945 8.18054 8.20382 8.22360 8.31815 8.47850 8.60037 8.61341 10.29101 10.35658 10.48072 10.58619 10.61218 10.78151 11.02783 11.16845 11.20479 11.33241 14.36555 14.37924 14.43033 14.45229 14.48775 14.67949 14.80930 14.97828 15.08810 15.16962 17.53683 17.92074 17.97661 24.17332 24.26803 24.36009 24.40455 24.50359 25.06370 25.17122 36.14679 36.27236 50.22343 50.47587 189.53428 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 S O O N N C C C C C C C H H H H H H H H H H H H H H -0.313602 -0.345429 -0.767093 -0.676091 -0.834165 -0.052897 -0.444610 -0.307554 0.576814 -0.540159 1.262354 -0.054245 0.159037 0.157542 0.164971 0.169765 0.174619 0.172026 0.171821 0.229207 0.190494 0.179514 0.258304 0.152989 0.158278 0.158113 -0.00000 0.8930 -1.7308 -3.8133 4.2819 -66.4758 -74.7364 -83.8446 -0.0279 -16.7625 0.9342 8.5431 0.2825 -8.8256 -0.0279 -16.7625 0.9342 151.8886 8.7160 -12.5181 -7.4374 -18.9267 -33.0281 5.8487 -7.6896 -2.1761 -4.2646 -3315.8474 -594.5244 -414.5852 23.1918 -197.8745 -22.6496 -6.1461 -57.3803 13.3809 -713.2147 -695.8410 -169.8642 7.7721 0.2884 -13.4142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 VALENTIN 2023-10-13T00:00:00.000 0 Single Point Aldicarb/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.5493831 RMSD=4.169e-09 Dipole=-0.3917419,-0.3668969,1.5968214 Quadrupole=7.3152762,-0.5374703,-6.7778059,-2.2402335,-11.6744903,-2.5169733 PG=C01 [X(C7H14N2O2S1)] 0 2.871967201 1.0362803822 0.566794828 0 -1.4649632649 -0.381712082 0.5136390968 0 -2.5697388683 0.0042902186 -1.471291933 0 -0.254680578 -0.4352248755 -0.2378606539 0 -3.6772708282 -0.1872355048 0.515400008 0 2.1373816502 -0.6130989237 0.0406124543 0 2.2393254868 -0.825507611 -1.4688127593 0 2.9292030734 -1.684554478 0.8033705293 0 0.7282529385 -0.5745676005 0.5585198688 0 1.9821690026 2.2148352186 -0.5083773038 0 -2.5851650171 -0.1712911443 -0.2665801253 0 -5.007481247 0.0378667261 -0.0341699488 0 1.6889837013 -0.0728440359 -2.0330572003 0 3.2869180602 -0.8008053075 -1.7762129932 0 1.8235650693 -1.8039094027 -1.7280128745 0 3.976112833 -1.678049706 0.4909245075 0 2.5111834613 -2.6709926212 0.5817746202 0 2.88690016 -1.5319766465 1.8853474811 0 0.5853686012 -0.6330692444 1.6380785826 0 0.9042649796 2.0478764073 -0.4616921055 0 2.32590002 2.1519247033 -1.5409930057 0 2.202317123 3.2107187107 -0.1187617753 0 -3.5610853906 -0.3386112047 1.5067741675 0 -5.7280151889 -0.0331461487 0.7796110961 0 -5.250904955 -0.7138252935 -0.7889720436 0 -5.0830308289 1.0290382329 -0.4888239915