Gaussian 16 GINC-BELVIS6 APULGAR Optimization Oxydemeton-methylCONF372 water EM64L-G16RevC.01 17-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 65 65 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C6H15O4PS2)] C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5792,.3468,-.049;.6036,-.7228,-.8763;2.3103,.4053,-.4246;3.0197,-.2617,.8527;1.8487,1.7497,.318;-2.148,1.5926,.7466;3.1422,.5591,-1.6548;-1.6738,-1.0736,.7132;-.1849,-.7846,.8097;-4.2578,-.0904,.5588;-4.7936,-1.3844,-.0456;3.686,-1.5437,.6939;1.0021,2.7014,-.3892;-2.0684,-1.2134,1.7249;-1.8956,-1.9637,.1179;-.0231,.175,1.3053;.3047,-1.5706,1.3867;-4.1957,-.1252,1.6511;-4.8709,.7693,.2719;-5.8386,-1.5086,.253;-4.7595,-1.3625,-1.1395;-4.239,-2.259,.3032;2.954,-2.3271,.4785;4.1738,-1.7451,1.6469;4.4291,-1.4913,-.105;1.145,3.6568,.1154;-.0413,2.3881,-.3095;1.3048,2.7891,-1.4354; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246413/Gau-1158673.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246413/" oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/wate chk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Oxydemeton-methyl CONF372 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5398 1.8488 1.838 2.095 1.8623 1.6061 1.6038 1.493 1.4536 1.457 1.5198 1.0949 1.0935 1.092 1.0912 1.5254 1.0946 1.0942 1.0939 1.0946 1.0928 1.0935 1.0894 1.0924 1.0899 1.0923 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.7513 106.0998 97.362 99.6505 107.918 108.4642 109.3743 96.141 116.8724 117.0995 118.8053 119.346 111.0875 107.6092 107.5524 108.5803 112.8376 109.0293 111.3249 108.5995 108.2145 109.9495 109.6466 109.0553 113.0534 106.6022 103.7765 112.8514 111.4557 108.5657 108.89 111.5931 111.9711 107.7492 107.8689 108.6132 110.2781 105.8231 110.452 109.8554 110.2201 110.1262 105.7661 109.4062 110.8673 110.055 109.6719 110.9471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 -51.5253 67.2048 -175.4611 -160.6102 -41.8801 75.4541 -175.1132 -50.5515 63.9796 -66.3181 58.2436 172.7747 50.3686 -52.7221 178.4852 158.2925 37.1058 -81.1483 70.8678 -177.4433 -52.822 -62.5205 -173.7529 61.7939 -66.9533 174.292 55.1227 -158.0979 83.3961 -39.2834 -68.241 52.1534 172.0458 173.6147 -65.9908 53.9016 52.6303 173.0248 -67.0828 -172.4053 -53.5922 68.4016 66.5093 -174.6776 -52.6838 -55.9608 62.8523 -175.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 413 A 400 A 630 413 1285.2693111858 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 6.27D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 32 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00156 0.00250 0.00331 0.00387 0.00469 0.00565 0.00642 0.00846 0.01894 0.04116 0.04548 0.05108 0.05417 0.05449 0.05760 0.05807 0.05843 0.07482 0.09283 0.09487 0.10071 0.10176 0.10418 0.10671 0.11362 0.11547 0.12520 0.12905 0.13189 0.13570 0.13882 0.15333 0.15690 0.15935 0.16017 0.16043 0.16090 0.16113 0.16491 0.16632 0.17084 0.20795 0.20923 0.21513 0.22093 0.22637 0.22932 0.23266 0.24055 0.24296 0.26053 0.26829 0.29625 0.30702 0.31973 0.33921 0.34255 0.34277 0.34366 0.34372 0.34376 0.34482 0.34529 0.34617 0.34625 0.34706 0.34820 0.34833 0.35150 0.35485 0.35833 0.37835 0.38039 0.44705 0.52048 0.61722 0.78757 -3.18922041e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.92269 3.48864 3.47348 3.96828 3.52397 3.02452 3.02423 2.82098 2.75353 2.75389 2.86920 2.06582 2.06280 2.05913 2.05813 2.88045 2.06434 2.06388 2.06489 2.06580 2.06199 2.06269 2.05458 2.06080 2.05396 2.06160 2.06061 1.83564 1.84841 1.70823 1.74356 1.89245 1.89184 1.90590 1.68866 2.03543 2.03512 2.10475 2.10298 1.94617 1.86620 1.86908 1.90379 1.96933 1.90608 1.94532 1.89778 1.87966 1.92810 1.91006 1.90183 1.97299 1.85823 1.80431 1.97124 1.94620 1.90117 1.89575 1.94961 1.95533 1.88003 1.88237 1.89809 1.92170 1.84144 1.92321 1.92020 1.93006 1.92541 1.84217 1.92623 1.91747 1.91779 1.92835 1.93008 -0.96756 1.11206 -3.12977 -2.86850 -0.78887 1.25248 -3.07611 -0.90184 1.10023 -1.18573 0.98855 2.99061 0.87517 -0.93947 3.10985 2.60701 0.47745 -1.58091 1.20613 -3.12251 -0.95276 -1.23759 3.09055 0.92057 -1.11856 3.09330 1.01502 3.05928 0.98806 -1.14472 -1.21499 0.89696 2.99095 3.01106 -1.16018 0.93382 0.88943 3.00138 -1.18782 -3.00535 -0.93420 1.20033 1.16648 -3.04555 -0.91103 -0.98126 1.08990 -3.05876 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00015 0.00013 0.00014 0.00011 0.00010 0.00011 0.00005 0.00004 0.00004 0.00010 0.00009 0.00009 0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 -0.00006 -0.00006 -0.00008 -0.00021 -0.00019 -0.00020 0.00066 0.00066 0.00066 0.00039 0.00040 0.00038 0.00006 0.00004 0.00006 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00004 0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00001 0.00004 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00015 -0.00013 -0.00013 -0.00009 -0.00007 -0.00007 -0.00005 -0.00004 -0.00004 -0.00012 -0.00011 -0.00011 0.00010 0.00010 0.00009 -0.00021 -0.00022 -0.00021 0.00013 0.00013 0.00015 -0.00014 -0.00016 -0.00016 0.00009 0.00009 0.00009 -0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -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 -0.00001 -0.00001 -0.00002 0.00004 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00010 0.00011 0.00011 -0.00018 -0.00018 -0.00017 0.00007 0.00007 0.00008 -0.00035 -0.00034 -0.00036 0.00075 0.00075 0.00075 0.00039 0.00039 0.00038 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 2.92269 3.48864 3.47347 3.96827 3.52396 3.02452 3.02423 2.82098 2.75352 2.75386 2.86919 2.06582 2.06280 2.05913 2.05813 2.88044 2.06435 2.06389 2.06489 2.06580 2.06199 2.06269 2.05458 2.06080 2.05396 2.06160 2.06061 1.83563 1.84839 1.70821 1.74360 1.89244 1.89185 1.90589 1.68864 2.03545 2.03513 2.10477 2.10298 1.94617 1.86622 1.86905 1.90378 1.96933 1.90609 1.94532 1.89778 1.87966 1.92810 1.91007 1.90182 1.97299 1.85824 1.80431 1.97124 1.94620 1.90116 1.89574 1.94960 1.95533 1.88004 1.88237 1.89809 1.92174 1.84144 1.92320 1.92019 1.93005 1.92541 1.84216 1.92623 1.91749 1.91778 1.92834 1.93007 -0.96756 1.11207 -3.12976 -2.86847 -0.78884 1.25252 -3.07611 -0.90183 1.10023 -1.18575 0.98854 2.99060 0.87527 -0.93935 3.10997 2.60683 0.47727 -1.58107 1.20620 -3.12244 -0.95268 -1.23794 3.09021 0.92021 -1.11781 3.09405 1.01577 3.05967 0.98845 -1.14433 -1.21497 0.89697 2.99096 3.01106 -1.16018 0.93381 0.88942 3.00136 -1.18784 -3.00539 -0.93424 1.20029 1.16642 -3.04561 -0.91108 -0.98130 1.08985 -3.05880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001462 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.942922e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5466 1.8461 1.8381 2.0999 1.8648 1.6005 1.6004 1.4928 1.4571 1.4573 1.5183 1.0932 1.0916 1.0896 1.0891 1.5243 1.0924 1.0922 1.0927 1.0932 1.0912 1.0915 1.0872 1.0905 1.0869 1.091 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.1742 105.906 97.8742 99.8986 108.4292 108.3943 109.2003 96.753 116.6218 116.604 120.5936 120.4917 111.5076 106.9251 107.0903 109.0789 112.8341 109.2103 111.4586 108.7348 107.6964 110.472 109.4382 108.9669 113.0442 106.4687 103.3795 112.944 111.5092 108.9288 108.6183 111.7043 112.0319 107.718 107.8519 108.7524 110.1056 105.5066 110.1921 110.0195 110.5842 110.3179 105.5483 110.3648 109.863 109.881 110.4862 110.5852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 -55.4373 63.7164 -179.3227 -164.3528 -45.199 71.7618 -176.2483 -51.6715 63.0383 -67.9371 56.6398 171.3496 50.1434 -53.8276 178.1815 149.3707 27.3558 -90.5792 69.1064 -178.9068 -54.5892 -70.9089 177.0755 52.7449 -64.0887 177.233 58.1564 175.284 56.6117 -65.5875 -69.6138 51.3918 171.3688 172.5211 -66.4733 53.5037 50.9606 171.9662 -68.0568 -172.194 -53.5256 68.7737 66.8342 -174.4974 -52.1981 -56.2219 62.4465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0296717145 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.458150 0.000000 4.904274 2.095039 0.000000 5.703552 3.006492 1.606060 0.000000 4.659311 3.014881 1.603762 2.388004 0.000000 1.539819 3.945449 4.760102 5.491340 4.022727 0.000000 5.946239 2.948463 1.492981 2.641225 2.642443 5.900957 0.000000 1.848845 2.799359 4.399454 4.765249 4.531615 2.708305 5.609556 0.000000 2.783845 1.862321 3.027467 3.247265 3.286309 3.083618 4.353035 1.519761 0.000000 1.837986 5.108099 6.659780 7.285379 6.382245 2.705348 7.751202 2.768987 4.139169 0.000000 2.810855 5.500779 7.335735 7.944507 7.353620 4.060754 8.327314 3.225767 4.725624 1.525423 0.000000 6.586215 3.555282 2.634754 1.453553 3.789893 6.623829 3.199026 5.380413 3.946356 8.076718 8.513285 0.000000 4.299492 3.481534 2.642942 3.793804 1.456979 3.527433 3.281958 4.756772 3.872791 6.029859 7.099491 5.137863 0.000000 2.416979 3.761199 5.139407 5.249263 5.109072 2.972705 6.458640 1.094887 2.137485 2.722905 3.254373 5.855327 5.405820 0.000000 2.415235 2.962214 4.857605 5.253270 5.277235 3.620257 5.906484 1.093494 2.189840 3.046823 2.959845 5.626940 5.515177 1.781920 0.000000 2.897871 2.440926 2.913825 3.107038 2.637793 2.614851 4.350698 2.152845 1.092041 4.308203 5.197626 4.133363 3.210192 2.507378 3.080649 0.000000 3.748983 2.434997 3.347727 3.060927 3.814489 4.053646 4.673047 2.148345 1.091154 4.867548 5.299027 3.451578 4.678738 2.423597 2.570208 1.777985 0.000000 2.392903 5.456904 6.849640 7.260636 6.467345 2.821656 8.077176 2.852840 4.150712 1.094589 2.195878 8.065259 6.258522 2.390558 3.319722 4.197648 4.734210 0.000000 2.352297 5.789212 7.224080 7.978770 6.790889 2.883940 8.244120 3.716467 4.966043 1.094198 2.178358 8.873988 6.217876 3.727727 4.042869 4.992248 5.788347 1.777095 0.000000 3.762678 6.587550 8.398073 8.965701 8.349614 4.845822 9.411178 4.212661 5.726985 2.145685 1.093889 9.534859 8.058070 4.058117 3.971455 6.145150 6.247407 2.562765 2.475040 0.000000 2.977360 5.407601 7.322488 8.105321 7.448413 4.371513 8.148322 3.610720 5.006012 2.180396 1.094630 8.644091 7.090466 3.933080 3.185001 5.547537 5.663181 3.104190 2.559107 1.767729 0.000000 3.109543 5.215600 7.107863 7.548465 7.289036 4.404987 8.139867 2.855393 4.343490 2.183694 1.092808 7.966761 7.249444 2.797514 2.369150 4.970185 4.721581 2.524220 3.093682 1.767604 1.776530 0.000000 6.168057 3.151770 2.948874 2.100107 4.227047 6.439547 3.593941 4.800385 3.513203 7.551144 7.822410 1.093546 5.463465 5.293310 4.876638 3.975864 2.901040 7.572439 8.417835 8.833570 7.940236 7.195501 0.000000 7.270096 4.489675 3.519568 2.040366 4.402824 7.205250 4.156251 5.959607 4.541112 8.660973 9.132845 1.089381 5.828929 6.265236 6.262842 4.627782 3.881671 8.524723 9.487771 10.111708 9.365560 8.534869 1.786570 0.000000 7.245551 3.977380 2.861517 2.101366 4.164297 7.314009 2.874366 6.171696 4.756652 8.824115 9.223560 1.092374 5.422563 6.755997 6.346280 4.958569 4.386563 8.907112 9.578205 10.273990 9.247567 8.711604 1.793006 1.788567 0.000000 4.985305 4.522988 3.496045 4.405999 2.042927 3.937470 4.088776 5.539018 4.687957 6.590049 7.791538 5.816965 1.089884 6.052732 6.390295 3.860547 5.445077 6.721987 6.674844 8.687492 7.850622 8.001273 6.261988 6.379604 6.110421 0.000000 3.267423 3.227203 3.078151 4.212063 2.091272 2.487308 3.910174 3.961691 3.367377 4.967504 6.073468 5.509859 1.092282 4.606391 4.749700 2.739723 4.320719 5.236381 5.126785 7.007906 6.084264 6.292253 5.641502 6.219092 5.922500 1.788127 0.000000 4.792901 3.624521 2.777651 4.181283 2.109643 4.256098 2.897755 5.329992 4.475534 6.573430 7.519322 5.383019 1.092585 6.114328 5.936658 4.013481 5.288766 6.947931 6.718110 8.505828 7.355197 7.696705 5.705994 6.187870 5.463770 1.784183 1.800035 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5364,.4707,.1794;-.6178,-.7187,.9507;-2.3601,.2018,.2391;-2.9285,-.6861,-.9725;-1.9385,1.4638,-.6561;2.0802,1.5591,-.8096;-3.2871,.4574,1.3812;1.787,-1.1062,-.4289;.2927,-.9489,-.6574;4.2803,.0857,-.2552;4.8578,-1.0684,.5582;-3.5159,-1.9821,-.6755;-1.2117,2.5658,-.0395;2.2621,-1.3518,-1.3842;2.0252,-1.8868,.2989;.1022,-.0815,-1.2928;-.0995,-1.8419,-1.1466;4.2996,-.1026,-1.3333;4.8113,1.0213,-.0553;5.9276,-1.1511,.3455;4.7434,-.9001,1.6337;4.3904,-2.0227,.3028;-2.75,-2.6698,-.3065;-3.9189,-2.3487,-1.6189;-4.3166,-1.8787,.0603;-1.3824,3.4295,-.682;-.1464,2.3261,-.0092;-1.5943,2.7718,.963; 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1.0794358 0.2801417 0.2532811 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 6.85D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 2.93865817e+00 -2.92267097e+00 -6.64237001e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002891545 -0.004437027 -0.002432511 -0.000875624 -0.001082055 -0.001533649 -0.000711596 0.001178275 0.005099222 0.000184308 0.000589788 -0.003701888 0.001442732 -0.001632364 -0.003161624 0.000857305 0.002722540 0.002723377 -0.000357127 -0.000000299 0.001620123 0.002152952 -0.001229185 0.001407376 -0.000141316 0.000962049 0.001767352 -0.002225839 0.001005728 0.001029780 0.000605253 -0.000598622 -0.000520556 0.002357139 -0.003210438 0.000944386 -0.001876406 0.003514664 -0.000453233 -0.000093993 0.000705240 -0.001240244 -0.000219070 0.001585807 0.000050396 0.000505626 -0.001313523 -0.000486933 -0.000661508 0.000744214 -0.000931879 0.000551326 -0.000187148 -0.001261486 0.000927288 -0.000900629 -0.000103156 0.000848080 0.000399952 -0.000116190 -0.000195481 0.000004855 0.000835376 -0.000586957 0.000787530 -0.000200077 0.000386021 0.001032194 0.000356042 -0.000666867 0.000417336 -0.001047376 -0.000499457 0.000149588 0.000953436 -0.000160212 -0.001259738 -0.000408471 0.001474024 0.000144358 -0.000197251 -0.000129057 -0.000093089 0.001009659 0.005099222 0.001506239 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1676.61837993909 -1676.61838050212 -0.000000563034 -1676.61838049858 0.000000003546 -1676.61838051025 -0.000000011677 -1676.61838051047 -0.000000000218 -1676.61838051051 -0.000000000035 -1676.61838051044 0.000000000070 -1676.61838051 7 1.672778799728e+03 -6.540930954079e+03 1.904867732488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830802739 LenY= 2830631729 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) PT78951.600S 2024-05-17T13:24:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.710700 -0.067518 0.395191 -0.285148 -0.312445 -0.587881 -0.316844 -0.833275 -0.382595 -0.421078 -0.523651 -0.270861 -0.319735 0.269814 0.262942 0.264502 0.252897 0.237636 0.225232 0.175725 0.172433 0.175997 0.187194 0.193130 0.197492 0.191983 0.206357 0.201807 -0.00000 -88.95252 -88.86811 -77.20143 -19.17095 -19.17058 -19.11102 -19.09793 -10.22796 -10.22702 -10.22011 -10.21101 -10.20220 -10.16832 -8.03027 -7.95506 -6.68325 -5.99329 -5.99128 -5.98595 -5.91856 -5.91513 -5.90916 -4.84540 -4.84532 -4.84360 -1.10100 -1.05109 -1.01430 -0.99432 -0.83333 -0.79989 -0.75603 -0.73425 -0.69804 -0.68652 -0.63146 -0.58974 -0.57629 -0.52716 -0.51135 -0.49264 -0.48606 -0.47658 -0.46561 -0.46380 -0.45217 -0.44702 -0.44552 -0.41862 -0.41107 -0.40700 -0.39517 -0.38470 -0.37860 -0.37615 -0.36716 -0.35627 -0.35103 -0.33635 -0.32351 -0.32126 -0.31803 -0.28615 -0.27189 -0.24894 -0.01735 -0.00487 0.00045 0.01169 0.01405 0.02216 0.02545 0.02876 0.03510 0.03927 0.04263 0.04725 0.05108 0.05790 0.06041 0.06239 0.06387 0.06974 0.07497 0.08166 0.08538 0.09007 0.09450 0.09487 0.09773 0.10394 0.10673 0.11270 0.11842 0.12194 0.12646 0.13184 0.13445 0.14253 0.14381 0.14898 0.14951 0.15609 0.16280 0.16466 0.16771 0.17452 0.17519 0.17626 0.18302 0.18588 0.19627 0.20315 0.20718 0.20850 0.21268 0.21659 0.22105 0.22947 0.23229 0.24697 0.24944 0.25362 0.26086 0.26268 0.26455 0.27304 0.27508 0.28133 0.28707 0.28902 0.29509 0.30019 0.30508 0.31289 0.31931 0.32197 0.32780 0.33291 0.33613 0.34242 0.34866 0.35020 0.36319 0.37332 0.37663 0.38555 0.39225 0.39360 0.40940 0.42115 0.42446 0.43547 0.44485 0.45575 0.46036 0.47090 0.47548 0.48454 0.49909 0.50575 0.52311 0.53291 0.54227 0.54800 0.55305 0.56172 0.58200 0.60760 0.61443 0.61578 0.61729 0.63611 0.65541 0.65991 0.66834 0.67926 0.67946 0.68549 0.69234 0.70104 0.70329 0.71512 0.72501 0.73152 0.73838 0.74603 0.74894 0.77414 0.77627 0.78075 0.79436 0.80842 0.83443 0.84660 0.85907 0.86830 0.89472 0.91575 0.92191 0.94122 0.94701 0.97873 0.98676 0.99493 1.00584 1.02153 1.03014 1.03932 1.04882 1.05217 1.06664 1.08355 1.09173 1.10798 1.11683 1.13308 1.14791 1.16072 1.16603 1.16939 1.18481 1.18848 1.21611 1.23061 1.24927 1.25645 1.28228 1.30776 1.35273 1.38672 1.38981 1.40906 1.43989 1.44749 1.45486 1.47026 1.52407 1.53514 1.53707 1.54771 1.55768 1.56302 1.56601 1.57294 1.57961 1.58763 1.59674 1.60169 1.61639 1.62654 1.62980 1.63618 1.65050 1.65184 1.66596 1.67991 1.68660 1.69005 1.70947 1.71105 1.71487 1.73103 1.74577 1.75823 1.77905 1.79075 1.79973 1.81190 1.82758 1.86777 1.88980 1.89361 1.91181 1.93261 1.95526 1.98863 2.00629 2.01210 2.03411 2.05397 2.06929 2.08475 2.11419 2.12812 2.13518 2.14725 2.16600 2.17997 2.18637 2.23102 2.27051 2.29907 2.31218 2.34808 2.43058 2.44259 2.46025 2.48613 2.49521 2.49652 2.50692 2.51565 2.52186 2.53779 2.54053 2.54930 2.56075 2.58021 2.58196 2.59254 2.59439 2.60678 2.61385 2.62955 2.64660 2.65095 2.69192 2.71805 2.76620 2.77166 2.78411 2.79970 2.80717 2.83544 2.84680 2.86014 2.87266 2.88040 2.89931 2.93455 2.94157 2.96366 2.96921 2.97215 2.99795 3.02567 3.04350 3.05735 3.08298 3.09171 3.10330 3.14401 3.22143 3.25514 3.26202 3.32165 3.41901 3.47236 3.55817 3.71027 3.74211 3.78524 3.78818 3.79982 3.80928 3.81509 3.81918 3.82193 3.98251 4.01142 4.08768 4.15834 4.99881 5.00355 5.04108 5.05277 5.05903 5.07383 5.11069 5.11844 5.14917 5.24132 5.41721 5.47395 7.23651 7.94774 8.03234 13.91772 13.96499 14.05168 17.34903 17.38037 17.39102 17.42749 17.46996 17.50992 23.83236 23.83919 23.85075 23.90610 23.91606 23.96022 49.86618 49.88416 49.90810 49.92070 163.33637 189.13901 189.18754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.734062 -0.042370 0.326276 -0.295343 -0.315954 -0.606866 -0.342524 -0.912638 -0.242477 -0.429270 -0.531111 -0.256287 -0.274377 0.268945 0.260449 0.256711 0.253003 0.238282 0.227246 0.175342 0.172370 0.175831 0.186007 0.194086 0.198304 0.200115 0.184412 0.197771 -0.00000 2.79776952e+00 -2.87259508e+00 -3.69631422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1112 -7.3014 -0.9395 10.2354 -88.6446 -90.6173 -112.4573 -0.7196 14.7227 9.0963 8.5952 6.6224 -15.2175 -0.7196 14.7227 9.0963 131.8334 3.0603 -13.1539 -32.0389 -67.8705 -30.7897 13.3748 -12.9475 -0.5558 6.2473 -3882.9657 -900.5117 -492.8636 137.1835 177.2063 -16.9848 33.7506 47.0374 15.1938 -829.1852 -882.7789 -247.9474 38.0437 34.9949 2.7702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1676.6183805 5.911E-9 5.221E-6 7.9690261,2.6650088,-10.6340349,1.7333938,9.7350555,-8.5296982 C01[X(C6H15O4P1S2)] -2.5537167 -2.9315218 1.0491212 0.000002246 0.000002885 -0.000007228 0.000010124 0.000002187 0.000007994 -0.000008807 0.000002670 0.000006724 0.000009076 -0.000002102 0.000005585 -0.000009119 -0.000003171 -0.000012177 -0.000003914 -0.000002653 -0.000007050 -0.000000632 -0.000007271 0.000000169 -0.000000683 0.000005063 0.000002186 -0.000006972 -0.000002480 -0.000004391 0.000003284 -0.000001255 -0.000005672 0.000000914 -0.000000468 -0.000003403 -0.000009561 0.000009294 0.000010295 0.000010357 -0.000010515 0.000009714 -0.000001060 0.000001664 0.000001635 -0.000000871 0.000000903 0.000000396 -0.000000337 0.000003625 0.000002149 -0.000000529 0.000003069 0.000006114 -0.000004602 0.000003998 -0.000003382 0.000000274 0.000001685 -0.000007339 0.000000534 0.000000225 -0.000004438 0.000002284 -0.000002409 -0.000003932 0.000000348 -0.000000836 -0.000000592 0.000001337 -0.000001412 0.000008210 -0.000001424 0.000001188 0.000010235 0.000001937 -0.000001162 0.000009740 0.000002296 0.000000850 -0.000007254 0.000002148 -0.000001945 -0.000006525 0.000001353 -0.000001626 -0.000007763 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5006,.3672,.1186;.6036,-.8939,-.8497;2.2351,.3683,-.4562;3.0098,-.1915,.8276;1.6845,1.7075,.2253;-2.0421,1.5138,1.0498;3.0392,.5344,-1.7029;-1.669,-1.1466,.7706;-.1636,-.965,.8484;-4.2158,-.0456,.6347;-4.799,-1.2305,-.1264;3.751,-1.444,.7587;.9229,2.6748,-.5544;-2.061,-1.3166,1.7768;-1.9628,-1.9769,.1257;.0824,-.0475,1.3823;.2766,-1.8102,1.3756;-4.1839,-.2071,1.7146;-4.7693,.8734,.4301;-5.8563,-1.3252,.1326;-4.7329,-1.0882,-1.2083;-4.3053,-2.1679,.1349;3.0685,-2.2738,.5661;4.214,-1.5619,1.7353;4.5145,-1.3874,-.018;.6022,3.4332,.1552;.0521,2.1972,-1.0058;1.5596,3.1155,-1.3221; Gaussian 16 GINC-BELVIS6 APULGAR Optimization Oxydemeton-methyl CONF372 water EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5006,.3672,.1186;.6036,-.8939,-.8497;2.2351,.3683,-.4562;3.0098,-.1915,.8276;1.6845,1.7075,.2253;-2.0421,1.5138,1.0498;3.0392,.5344,-1.7029;-1.669,-1.1466,.7706;-.1636,-.965,.8484;-4.2158,-.0456,.6347;-4.799,-1.2305,-.1264;3.751,-1.444,.7587;.9229,2.6748,-.5544;-2.061,-1.3166,1.7768;-1.9628,-1.9769,.1257;.0824,-.0475,1.3823;.2766,-1.8102,1.3756;-4.1839,-.2071,1.7146;-4.7693,.8734,.4301;-5.8563,-1.3252,.1326;-4.7329,-1.0882,-1.2083;-4.3053,-2.1679,.1349;3.0685,-2.2738,.5661;4.214,-1.5619,1.7353;4.5145,-1.3874,-.018;.6022,3.4332,.1552;.0521,2.1972,-1.0058;1.5596,3.1155,-1.3221; Optimization Oxydemeton-methyl CONF372 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/water/CONF372/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5466 1.8461 1.8381 2.0999 1.8648 1.6005 1.6004 1.4928 1.4571 1.4573 1.5183 1.0932 1.0916 1.0896 1.0891 1.5243 1.0924 1.0922 1.0927 1.0932 1.0912 1.0915 1.0872 1.0905 1.0869 1.091 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.1742 105.906 97.8742 99.8986 108.4292 108.3943 109.2003 96.753 116.6218 116.604 120.5936 120.4917 111.5076 106.9251 107.0903 109.0789 112.8341 109.2103 111.4586 108.7348 107.6964 110.472 109.4382 108.9669 113.0442 106.4687 103.3795 112.944 111.5092 108.9288 108.6183 111.7043 112.0319 107.718 107.8519 108.7524 110.1056 105.5066 110.1921 110.0195 110.5842 110.3179 105.5483 110.3648 109.863 109.881 110.4862 110.5852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 -55.4373 63.7164 -179.3227 -164.3528 -45.199 71.7618 -176.2483 -51.6715 63.0383 -67.9371 56.6398 171.3496 50.1434 -53.8276 178.1815 149.3707 27.3558 -90.5792 69.1064 -178.9068 -54.5892 -70.9089 177.0755 52.7449 -64.0887 177.233 58.1564 175.284 56.6117 -65.5875 -69.6138 51.3918 171.3688 172.5211 -66.4733 53.5037 50.9606 171.9662 -68.0568 -172.194 -53.5256 68.7737 66.8342 -174.4974 -52.1981 -56.2219 62.4465 -175.2542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00160 0.00211 0.00231 0.00339 0.00396 0.00482 0.00578 0.00813 0.01466 0.03824 0.03872 0.03964 0.04014 0.04221 0.04465 0.04503 0.05482 0.06619 0.07290 0.08234 0.08291 0.08300 0.08317 0.08655 0.08721 0.09574 0.09785 0.10221 0.10586 0.11175 0.12060 0.12093 0.12440 0.12747 0.13575 0.13900 0.14177 0.14245 0.14998 0.15788 0.15892 0.16425 0.16539 0.17601 0.18733 0.18770 0.18807 0.18994 0.19520 0.20105 0.21835 0.23572 0.28695 0.29904 0.30490 0.31802 0.32706 0.33381 0.33398 0.33509 0.33638 0.33848 0.33882 0.33972 0.34091 0.34377 0.34425 0.34481 0.34497 0.34757 0.35300 0.35564 0.35573 0.36250 0.39274 0.39890 0.57011 Angle between quadratic step and forces= 73.89 degrees. 1 2 0.00041432 0.00000015 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.92269 3.48864 3.47348 3.96828 3.52397 3.02452 3.02423 2.82098 2.75353 2.75389 2.86920 2.06582 2.06280 2.05913 2.05813 2.88045 2.06434 2.06388 2.06489 2.06580 2.06199 2.06269 2.05458 2.06080 2.05396 2.06160 2.06061 1.83564 1.84841 1.70823 1.74356 1.89245 1.89184 1.90590 1.68866 2.03543 2.03512 2.10475 2.10298 1.94617 1.86620 1.86908 1.90379 1.96933 1.90608 1.94532 1.89778 1.87966 1.92810 1.91006 1.90183 1.97299 1.85823 1.80431 1.97124 1.94620 1.90117 1.89575 1.94961 1.95533 1.88003 1.88237 1.89809 1.92170 1.84144 1.92321 1.92020 1.93006 1.92541 1.84217 1.92623 1.91747 1.91779 1.92835 1.93008 -0.96756 1.11206 -3.12977 -2.86850 -0.78887 1.25248 -3.07611 -0.90184 1.10023 -1.18573 0.98855 2.99061 0.87517 -0.93947 3.10985 2.60701 0.47745 -1.58091 1.20613 -3.12251 -0.95276 -1.23759 3.09055 0.92057 -1.11856 3.09330 1.01502 3.05928 0.98806 -1.14472 -1.21499 0.89696 2.99095 3.01106 -1.16018 0.93382 0.88943 3.00138 -1.18782 -3.00535 -0.93420 1.20033 1.16648 -3.04555 -0.91103 -0.98126 1.08990 -3.05876 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00003 0.00002 -0.00004 0.00000 -0.00004 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00009 0.00005 0.00001 -0.00007 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00002 0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00007 0.00002 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00004 -0.00008 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 0.00002 0.00004 0.00002 0.00002 0.00004 0.00002 0.00031 0.00030 0.00031 -0.00024 -0.00025 -0.00022 -0.00002 0.00000 0.00003 -0.00054 -0.00059 -0.00060 0.00112 0.00111 0.00111 0.00055 0.00053 0.00055 -0.00006 -0.00005 -0.00007 -0.00010 -0.00008 -0.00011 -0.00009 -0.00008 -0.00010 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00007 -0.00003 0.00002 -0.00004 0.00000 -0.00004 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00009 0.00005 0.00001 -0.00007 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00002 0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00007 0.00002 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00004 -0.00008 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 0.00002 0.00004 0.00002 0.00002 0.00004 0.00002 0.00031 0.00030 0.00031 -0.00024 -0.00025 -0.00022 -0.00002 0.00000 0.00003 -0.00054 -0.00059 -0.00060 0.00112 0.00111 0.00111 0.00055 0.00053 0.00055 -0.00006 -0.00005 -0.00007 -0.00010 -0.00008 -0.00011 -0.00009 -0.00008 -0.00010 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00003 2.92268 3.48863 3.47347 3.96821 3.52393 3.02454 3.02419 2.82098 2.75349 2.75382 2.86919 2.06582 2.06280 2.05914 2.05813 2.88044 2.06435 2.06389 2.06489 2.06581 2.06199 2.06270 2.05458 2.06080 2.05396 2.06160 2.06062 1.83564 1.84840 1.70820 1.74365 1.89250 1.89185 1.90584 1.68865 2.03544 2.03515 2.10478 2.10303 1.94619 1.86622 1.86905 1.90379 1.96932 1.90608 1.94532 1.89779 1.87966 1.92811 1.91007 1.90180 1.97300 1.85825 1.80430 1.97124 1.94621 1.90115 1.89575 1.94960 1.95533 1.88004 1.88237 1.89809 1.92177 1.84145 1.92319 1.92017 1.93003 1.92541 1.84217 1.92624 1.91752 1.91779 1.92832 1.93004 -0.96764 1.11201 -3.12983 -2.86856 -0.78891 1.25244 -3.07609 -0.90180 1.10025 -1.18571 0.98859 2.99063 0.87548 -0.93917 3.11016 2.60677 0.47720 -1.58113 1.20612 -3.12251 -0.95274 -1.23813 3.08996 0.91997 -1.11744 3.09441 1.01614 3.05984 0.98859 -1.14417 -1.21505 0.89691 2.99088 3.01096 -1.16026 0.93371 0.88934 3.00130 -1.18792 -3.00532 -0.93417 1.20036 1.16648 -3.04556 -0.91103 -0.98123 1.08992 -3.05874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002102 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.063497e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1286.6831649857 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292315780 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.487757 0.000000 4.770426 2.099921 0.000000 5.583799 3.016007 1.600506 0.000000 4.395809 3.015246 1.600352 2.392723 0.000000 1.546622 4.050411 4.677076 5.336594 3.821719 0.000000 5.833936 2.949573 1.492799 2.632735 2.632350 5.861446 0.000000 1.846110 2.802562 4.363718 4.775641 4.437314 2.700908 5.577751 0.000000 2.787235 1.864802 3.038668 3.266381 3.308511 3.116688 4.360682 1.518315 0.000000 1.838087 5.113686 6.555511 7.229584 6.168848 2.707178 7.644264 2.777848 4.160611 0.000000 2.809872 5.461200 7.221000 7.935122 7.126837 4.063874 8.187604 3.257009 4.744168 1.524266 0.000000 6.540110 3.577093 2.656805 1.457108 3.806208 6.511113 3.237377 5.428238 3.944892 8.089551 8.598337 0.000000 4.183090 3.595180 2.655484 3.805328 1.457294 3.565510 3.221657 4.803836 4.049263 5.934680 6.940803 5.166001 0.000000 2.403792 3.765314 5.126524 5.280075 5.057787 2.922347 6.445641 1.093182 2.141356 2.750133 3.335646 5.901866 5.501757 0.000000 2.405021 2.951395 4.843598 5.329775 5.185337 3.611835 5.888126 1.091587 2.187047 3.010795 2.943578 5.773390 5.516167 1.780981 0.000000 2.905344 2.443380 2.861274 2.982893 2.643006 2.657480 4.312718 2.156357 1.089645 4.362759 5.244428 3.974633 3.445031 2.521979 3.079688 0.000000 3.746215 2.428659 3.454969 3.223456 3.959775 4.065973 4.754582 2.142910 1.089113 4.883084 5.324819 3.547679 4.925243 2.422609 2.569983 1.773395 0.000000 2.389639 5.474261 6.800453 7.248119 6.349951 2.826743 8.025040 2.845695 4.181710 1.092404 2.194302 8.087403 6.287505 2.396142 3.254196 4.282199 4.751931 0.000000 2.345302 5.799159 7.078312 7.861707 6.510786 2.869120 8.101686 3.715913 4.976646 1.092160 2.176456 8.836009 6.051110 3.734310 4.011667 5.029377 5.792883 1.777700 0.000000 3.758373 6.548416 8.287645 8.965244 8.128376 4.842452 9.271283 4.239351 5.748792 2.140297 1.092695 9.628437 7.901259 4.136225 3.947690 6.201865 6.276390 2.559291 2.470599 0.000000 2.976932 5.352091 7.158187 8.055909 7.145272 4.371478 7.955035 3.647802 5.012309 2.179648 1.093177 8.716209 6.824676 4.012769 3.200432 5.566123 5.682669 3.101749 2.556058 1.765241 0.000000 3.111916 5.166263 7.039767 7.608970 7.134797 4.417459 8.038751 2.897770 4.371449 2.182162 1.091157 8.112805 7.159691 2.908231 2.350333 5.030352 4.760392 2.520848 3.090581 1.765113 1.775555 0.000000 6.179836 3.159801 2.953066 2.099535 4.228798 6.379592 3.610511 4.874116 3.498524 7.617780 7.966524 1.091528 5.508945 5.356648 5.059252 3.813045 2.943593 7.628054 8.447217 8.985555 8.088022 7.387190 0.000000 7.170880 4.490387 3.527706 2.037725 4.400863 7.004992 4.194806 5.976111 4.506331 8.635530 9.209249 1.087236 5.833027 6.279931 6.396567 4.414533 3.961604 8.506505 9.398693 10.199834 9.430623 8.689530 1.784953 0.000000 7.232450 4.028627 2.910346 2.099849 4.200743 7.248895 2.951102 6.238238 4.776377 8.856825 9.315388 1.090526 5.448747 6.816345 6.505592 4.837244 4.481065 8.947381 9.565611 10.372043 9.328443 8.855564 1.793791 1.787377 0.000000 4.362193 4.442266 3.526124 4.403011 2.038192 3.387754 4.218289 5.148920 4.517822 5.961930 7.141572 5.836654 1.086907 5.681759 5.987377 3.727081 5.393378 6.212073 5.956643 8.022166 7.124979 7.446873 6.230686 6.363408 6.210772 0.000000 3.336107 3.143886 2.900436 4.220798 2.102474 3.013080 3.489042 4.159227 3.672109 5.092769 6.004661 5.482198 1.090952 4.955329 4.771112 3.277660 4.667036 5.578975 5.201998 6.972306 5.807889 6.272379 5.617857 6.242335 5.808460 1.782702 0.000000 5.110168 4.148793 2.958572 4.202408 2.095849 4.600444 2.999316 5.741843 4.932640 6.868503 7.794160 5.470048 1.090427 6.508094 6.358896 4.415941 5.760740 7.297164 6.939217 8.765364 7.568328 8.027084 5.906525 6.186434 5.541481 1.788851 1.793247 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4625,.4683,.0622;-.6383,-.8427,.9736;-2.2978,.2277,.2594;-2.924,-.5746,-.9758;-1.7663,1.4818,-.5807;2.0233,1.4241,-1.0717;-3.2163,.5264,1.3977;1.7784,-1.1816,-.4045;.2777,-1.1193,-.627;4.2369,.1018,-.2469;4.8173,-.9091,.7353;-3.5963,-1.8504,-.7673;-1.132,2.6078,.0928;2.266,-1.476,-1.3375;2.0609,-1.8809,.3847;.0279,-.3138,-1.3169;-.066,-2.0639,-1.0462;4.3091,-.225,-1.2868;4.7175,1.0776,-.148;5.8969,-.9685,.5776;4.6486,-.6078,1.7725;4.4023,-1.9075,.5881;-2.8874,-2.5913,-.3932;-3.9644,-2.1484,-1.7459;-4.4269,-1.7288,-.0712;-.7938,3.269,-.7008;-.2785,2.2668,.6805;-1.8575,3.1154,.7291; 1.0794358 0.2801417 0.2532811 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= 400 RedAO= T EigKep= 6.85D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.61838051046 -1676.61838051 1 1.672778801075e+03 -6.540930955499e+03 1.904867732560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830802739 LenY= 2830631729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8653 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.50D-14 1.15D-09 XBig12= 1.28D+02 2.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.50D-14 1.15D-09 XBig12= 1.78D+01 5.50D-01. 84 vectors produced by pass 2 Test12= 2.50D-14 1.15D-09 XBig12= 3.04D-01 6.69D-02. 84 vectors produced by pass 3 Test12= 2.50D-14 1.15D-09 XBig12= 1.02D-03 4.51D-03. 84 vectors produced by pass 4 Test12= 2.50D-14 1.15D-09 XBig12= 3.09D-06 1.39D-04. 70 vectors produced by pass 5 Test12= 2.50D-14 1.15D-09 XBig12= 5.46D-09 5.79D-06. 14 vectors produced by pass 6 Test12= 2.50D-14 1.15D-09 XBig12= 6.97D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.50D-14 1.15D-09 XBig12= 8.75D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 507 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.212 -6.043 202.617 -2.268 -2.811 182.889 224.489 -10.511 208.732 -1.468 -5.613 198.626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21840.500S 2024-05-17T13:47:29.000 -88.95252 -88.86811 -77.20143 -19.17095 -19.17058 -19.11102 -19.09793 -10.22796 -10.22702 -10.22011 -10.21101 -10.20220 -10.16832 -8.03027 -7.95506 -6.68325 -5.99329 -5.99128 -5.98595 -5.91856 -5.91513 -5.90916 -4.84540 -4.84532 -4.84360 -1.10100 -1.05109 -1.01430 -0.99432 -0.83333 -0.79989 -0.75603 -0.73425 -0.69804 -0.68652 -0.63146 -0.58974 -0.57629 -0.52716 -0.51135 -0.49264 -0.48606 -0.47658 -0.46561 -0.46380 -0.45217 -0.44702 -0.44552 -0.41862 -0.41107 -0.40700 -0.39517 -0.38470 -0.37860 -0.37615 -0.36716 -0.35627 -0.35103 -0.33635 -0.32351 -0.32126 -0.31803 -0.28615 -0.27189 -0.24894 -0.01735 -0.00487 0.00045 0.01169 0.01405 0.02216 0.02545 0.02876 0.03510 0.03927 0.04263 0.04725 0.05108 0.05790 0.06041 0.06239 0.06387 0.06974 0.07497 0.08166 0.08538 0.09007 0.09450 0.09487 0.09773 0.10394 0.10673 0.11270 0.11842 0.12194 0.12646 0.13184 0.13445 0.14253 0.14381 0.14898 0.14951 0.15609 0.16280 0.16466 0.16771 0.17452 0.17519 0.17626 0.18302 0.18588 0.19627 0.20315 0.20718 0.20850 0.21268 0.21659 0.22105 0.22947 0.23229 0.24697 0.24944 0.25362 0.26086 0.26268 0.26455 0.27304 0.27508 0.28133 0.28707 0.28902 0.29509 0.30019 0.30508 0.31289 0.31931 0.32197 0.32780 0.33291 0.33613 0.34242 0.34866 0.35020 0.36319 0.37332 0.37663 0.38555 0.39225 0.39360 0.40940 0.42115 0.42446 0.43547 0.44485 0.45575 0.46036 0.47090 0.47548 0.48454 0.49909 0.50575 0.52311 0.53291 0.54227 0.54800 0.55305 0.56172 0.58200 0.60760 0.61443 0.61578 0.61729 0.63611 0.65541 0.65991 0.66834 0.67926 0.67946 0.68549 0.69234 0.70104 0.70329 0.71512 0.72501 0.73152 0.73838 0.74603 0.74894 0.77414 0.77627 0.78075 0.79436 0.80842 0.83443 0.84660 0.85907 0.86830 0.89472 0.91575 0.92191 0.94122 0.94701 0.97873 0.98676 0.99493 1.00584 1.02153 1.03014 1.03932 1.04882 1.05217 1.06664 1.08355 1.09173 1.10798 1.11683 1.13308 1.14791 1.16072 1.16603 1.16939 1.18481 1.18848 1.21611 1.23061 1.24927 1.25645 1.28228 1.30776 1.35273 1.38672 1.38981 1.40906 1.43989 1.44749 1.45486 1.47026 1.52407 1.53514 1.53707 1.54771 1.55768 1.56302 1.56601 1.57294 1.57961 1.58763 1.59674 1.60169 1.61639 1.62654 1.62980 1.63618 1.65050 1.65184 1.66596 1.67991 1.68660 1.69005 1.70947 1.71105 1.71487 1.73103 1.74577 1.75823 1.77905 1.79075 1.79973 1.81190 1.82758 1.86777 1.88980 1.89361 1.91181 1.93261 1.95526 1.98863 2.00629 2.01210 2.03411 2.05397 2.06929 2.08475 2.11419 2.12812 2.13518 2.14725 2.16600 2.17997 2.18637 2.23102 2.27051 2.29907 2.31218 2.34808 2.43058 2.44259 2.46025 2.48613 2.49521 2.49652 2.50692 2.51565 2.52186 2.53779 2.54053 2.54930 2.56075 2.58021 2.58196 2.59254 2.59439 2.60678 2.61385 2.62955 2.64660 2.65095 2.69192 2.71805 2.76620 2.77166 2.78411 2.79970 2.80717 2.83544 2.84680 2.86014 2.87266 2.88040 2.89931 2.93455 2.94157 2.96366 2.96921 2.97215 2.99795 3.02567 3.04350 3.05735 3.08298 3.09171 3.10330 3.14401 3.22143 3.25514 3.26202 3.32165 3.41901 3.47236 3.55817 3.71027 3.74211 3.78524 3.78818 3.79982 3.80928 3.81509 3.81918 3.82193 3.98251 4.01142 4.08768 4.15834 4.99881 5.00355 5.04108 5.05277 5.05903 5.07383 5.11069 5.11844 5.14917 5.24132 5.41721 5.47395 7.23651 7.94774 8.03234 13.91772 13.96499 14.05168 17.34903 17.38037 17.39102 17.42749 17.46996 17.50992 23.83236 23.83919 23.85075 23.90610 23.91606 23.96022 49.86618 49.88416 49.90810 49.92070 163.33637 189.13901 189.18754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.734062 -0.042370 0.326277 -0.295343 -0.315954 -0.606866 -0.342524 -0.912638 -0.242477 -0.429269 -0.531111 -0.256287 -0.274377 0.268945 0.260449 0.256711 0.253003 0.238282 0.227246 0.175342 0.172370 0.175831 0.186007 0.194086 0.198304 0.200115 0.184412 0.197771 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S P O O O O C C C C C C 0.734062 -0.042370 0.326277 -0.295343 -0.315954 -0.606866 -0.342524 -0.383244 0.267238 0.036259 -0.007567 0.322110 0.307921 -0.00000 2.79777017e+00 -2.87259486e+00 -3.69631949e-01 2.31212381e+02 -6.04315901e+00 2.02617071e+02 -2.26750532e+00 -2.81114808e+00 1.82888908e+02 0.0010 0.0016 0.0034 3.0180 7.7559 14.8277 24.2372 30.3711 42.6762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2117 30.3446 42.2770 55.5027 81.6499 90.6361 95.1544 112.0560 123.9121 137.7559 158.2098 187.4645 193.0056 213.5737 219.2630 281.0551 284.3603 301.4247 344.5830 371.6683 382.8829 400.0972 459.3829 462.7598 534.8466 596.0352 640.4914 661.4046 754.7737 786.2547 794.5063 874.7108 914.4238 946.4489 985.2977 987.1139 1046.4827 1052.4314 1065.6747 1077.4165 1160.9496 1166.8222 1170.4467 1182.7210 1189.6938 1201.0722 1219.5740 1259.0652 1296.6042 1314.2990 1343.9498 1415.2472 1443.9589 1455.6206 1457.9331 1471.3701 1473.2352 1473.7743 1477.3958 1478.5527 1479.3681 1480.0565 1490.1612 3038.5902 3050.2803 3053.1436 3057.4868 3059.6260 3084.6750 3100.3071 3108.5957 3123.4462 3127.9501 3133.5916 3135.8403 3143.1532 3166.7108 3169.9968 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1676.6183805 3.545E-9 5.224E-6 0.2196719 0.2377618 -1676.3806188 -1676.3796746 -1676.4473361 7.9690305,2.6650058,-10.6340363,1.7333945,9.7350581,-8.5296986 C01 [X(C6H15O4P1S2)] -2.5537173 -2.9315215 1.0491218 0.8657804 0.312114 0.048558 0.2505477 1.5112056 0.2122285 0.1201132 0.5717324 0.7693664 -0.8617567 -0.2584738 0.1082369 -0.2925081 -0.481219 0.0673281 0.1403101 0.1115568 -0.2768002 3.6370576 0.1232182 -0.2565479 0.4008352 3.2250183 -0.3136134 0.1671438 -0.0580172 2.771259 -1.5607481 0.4959134 -0.3514336 0.5023932 -1.4463039 0.3263594 -0.6898111 0.3806933 -1.215575 -1.1536475 0.5318163 -0.0631792 0.3473105 -2.1155225 0.0932868 -0.0996909 -0.1698174 -0.8999862 -0.9323006 -0.2787334 -0.0378362 -0.2499586 -1.4983428 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-0.0122617 -0.0252193 0.1001975 0.0133423 0.0082775 0.0715065 0.0362743 0.1384237 0.000578 229.5630236|7.0851555|203.7255362|-7.3191314|-1.2282903|183.4298011 0.000002230 0.000002874 -0.000007240 0.000010144 0.000002201 0.000007981 -0.000008851 0.000002673 0.000006819 0.000009070 -0.000002097 0.000005547 -0.000009104 -0.000003196 -0.000012210 -0.000003905 -0.000002653 -0.000007047 -0.000000620 -0.000007270 0.000000149 -0.000000652 0.000005073 0.000002178 -0.000006989 -0.000002474 -0.000004386 0.000003260 -0.000001240 -0.000005652 0.000000916 -0.000000456 -0.000003395 -0.000009566 0.000009305 0.000010297 0.000010363 -0.000010524 0.000009722 -0.000001062 0.000001663 0.000001641 -0.000000875 0.000000898 0.000000390 -0.000000338 0.000003624 0.000002151 -0.000000526 0.000003061 0.000006118 -0.000004600 0.000004001 -0.000003398 0.000000286 0.000001670 -0.000007338 0.000000540 0.000000225 -0.000004440 0.000002282 -0.000002412 -0.000003935 0.000000346 -0.000000839 -0.000000594 0.000001339 -0.000001412 0.000008210 -0.000001424 0.000001186 0.000010233 0.000001938 -0.000001165 0.000009742 0.000002295 0.000000851 -0.000007255 0.000002150 -0.000001941 -0.000006526 0.000001350 -0.000001625 -0.000007763 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5006,.3672,.1186;.6036,-.8939,-.8497;2.2351,.3683,-.4562;3.0098,-.1915,.8276;1.6845,1.7075,.2253;-2.0421,1.5138,1.0498;3.0392,.5344,-1.7029;-1.669,-1.1466,.7706;-.1636,-.965,.8484;-4.2158,-.0456,.6347;-4.799,-1.2305,-.1264;3.751,-1.444,.7587;.9229,2.6748,-.5544;-2.061,-1.3166,1.7768;-1.9628,-1.9769,.1257;.0824,-.0475,1.3823;.2766,-1.8102,1.3756;-4.1839,-.2071,1.7146;-4.7693,.8734,.4301;-5.8563,-1.3252,.1326;-4.7329,-1.0882,-1.2083;-4.3053,-2.1679,.1349;3.0685,-2.2738,.5661;4.214,-1.5619,1.7353;4.5145,-1.3874,-.018;.6022,3.4332,.1552;.0521,2.1972,-1.0058;1.5596,3.1155,-1.3221; Gaussian 16 17-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5006,.3672,.1186;.6036,-.8939,-.8497;2.2351,.3683,-.4562;3.0098,-.1915,.8276;1.6845,1.7075,.2253;-2.0421,1.5138,1.0498;3.0392,.5344,-1.7029;-1.669,-1.1466,.7706;-.1636,-.965,.8484;-4.2158,-.0456,.6347;-4.799,-1.2305,-.1264;3.751,-1.444,.7587;.9229,2.6748,-.5544;-2.061,-1.3166,1.7768;-1.9628,-1.9769,.1257;.0824,-.0475,1.3823;.2766,-1.8102,1.3756;-4.1839,-.2071,1.7146;-4.7693,.8734,.4301;-5.8563,-1.3252,.1326;-4.7329,-1.0882,-1.2083;-4.3053,-2.1679,.1349;3.0685,-2.2738,.5661;4.214,-1.5619,1.7353;4.5145,-1.3874,-.018;.6022,3.4332,.1552;.0521,2.1972,-1.0058;1.5596,3.1155,-1.3221; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxydemeton-methyl CONF372 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1286.6831649857 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292315780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.487757 0.000000 4.770426 2.099921 0.000000 5.583799 3.016007 1.600506 0.000000 4.395809 3.015246 1.600352 2.392723 0.000000 1.546622 4.050411 4.677076 5.336594 3.821719 0.000000 5.833936 2.949573 1.492799 2.632735 2.632350 5.861446 0.000000 1.846110 2.802562 4.363718 4.775641 4.437314 2.700908 5.577751 0.000000 2.787235 1.864802 3.038668 3.266381 3.308511 3.116688 4.360682 1.518315 0.000000 1.838087 5.113686 6.555511 7.229584 6.168848 2.707178 7.644264 2.777848 4.160611 0.000000 2.809872 5.461200 7.221000 7.935122 7.126837 4.063874 8.187604 3.257009 4.744168 1.524266 0.000000 6.540110 3.577093 2.656805 1.457108 3.806208 6.511113 3.237377 5.428238 3.944892 8.089551 8.598337 0.000000 4.183090 3.595180 2.655484 3.805328 1.457294 3.565510 3.221657 4.803836 4.049263 5.934680 6.940803 5.166001 0.000000 2.403792 3.765314 5.126524 5.280075 5.057787 2.922347 6.445641 1.093182 2.141356 2.750133 3.335646 5.901866 5.501757 0.000000 2.405021 2.951395 4.843598 5.329775 5.185337 3.611835 5.888126 1.091587 2.187047 3.010795 2.943578 5.773390 5.516167 1.780981 0.000000 2.905344 2.443380 2.861274 2.982893 2.643006 2.657480 4.312718 2.156357 1.089645 4.362759 5.244428 3.974633 3.445031 2.521979 3.079688 0.000000 3.746215 2.428659 3.454969 3.223456 3.959775 4.065973 4.754582 2.142910 1.089113 4.883084 5.324819 3.547679 4.925243 2.422609 2.569983 1.773395 0.000000 2.389639 5.474261 6.800453 7.248119 6.349951 2.826743 8.025040 2.845695 4.181710 1.092404 2.194302 8.087403 6.287505 2.396142 3.254196 4.282199 4.751931 0.000000 2.345302 5.799159 7.078312 7.861707 6.510786 2.869120 8.101686 3.715913 4.976646 1.092160 2.176456 8.836009 6.051110 3.734310 4.011667 5.029377 5.792883 1.777700 0.000000 3.758373 6.548416 8.287645 8.965244 8.128376 4.842452 9.271283 4.239351 5.748792 2.140297 1.092695 9.628437 7.901259 4.136225 3.947690 6.201865 6.276390 2.559291 2.470599 0.000000 2.976932 5.352091 7.158187 8.055909 7.145272 4.371478 7.955035 3.647802 5.012309 2.179648 1.093177 8.716209 6.824676 4.012769 3.200432 5.566123 5.682669 3.101749 2.556058 1.765241 0.000000 3.111916 5.166263 7.039767 7.608970 7.134797 4.417459 8.038751 2.897770 4.371449 2.182162 1.091157 8.112805 7.159691 2.908231 2.350333 5.030352 4.760392 2.520848 3.090581 1.765113 1.775555 0.000000 6.179836 3.159801 2.953066 2.099535 4.228798 6.379592 3.610511 4.874116 3.498524 7.617780 7.966524 1.091528 5.508945 5.356648 5.059252 3.813045 2.943593 7.628054 8.447217 8.985555 8.088022 7.387190 0.000000 7.170880 4.490387 3.527706 2.037725 4.400863 7.004992 4.194806 5.976111 4.506331 8.635530 9.209249 1.087236 5.833027 6.279931 6.396567 4.414533 3.961604 8.506505 9.398693 10.199834 9.430623 8.689530 1.784953 0.000000 7.232450 4.028627 2.910346 2.099849 4.200743 7.248895 2.951102 6.238238 4.776377 8.856825 9.315388 1.090526 5.448747 6.816345 6.505592 4.837244 4.481065 8.947381 9.565611 10.372043 9.328443 8.855564 1.793791 1.787377 0.000000 4.362193 4.442266 3.526124 4.403011 2.038192 3.387754 4.218289 5.148920 4.517822 5.961930 7.141572 5.836654 1.086907 5.681759 5.987377 3.727081 5.393378 6.212073 5.956643 8.022166 7.124979 7.446873 6.230686 6.363408 6.210772 0.000000 3.336107 3.143886 2.900436 4.220798 2.102474 3.013080 3.489042 4.159227 3.672109 5.092769 6.004661 5.482198 1.090952 4.955329 4.771112 3.277660 4.667036 5.578975 5.201998 6.972306 5.807889 6.272379 5.617857 6.242335 5.808460 1.782702 0.000000 5.110168 4.148793 2.958572 4.202408 2.095849 4.600444 2.999316 5.741843 4.932640 6.868503 7.794160 5.470048 1.090427 6.508094 6.358896 4.415941 5.760740 7.297164 6.939217 8.765364 7.568328 8.027084 5.906525 6.186434 5.541481 1.788851 1.793247 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4625,.4683,.0622;-.6383,-.8427,.9736;-2.2978,.2277,.2594;-2.924,-.5746,-.9758;-1.7663,1.4818,-.5807;2.0233,1.4241,-1.0717;-3.2163,.5264,1.3977;1.7784,-1.1816,-.4045;.2777,-1.1193,-.627;4.2369,.1018,-.2469;4.8173,-.9091,.7353;-3.5963,-1.8504,-.7673;-1.132,2.6078,.0928;2.266,-1.476,-1.3375;2.0609,-1.8809,.3847;.0279,-.3138,-1.3169;-.066,-2.0639,-1.0462;4.3091,-.225,-1.2868;4.7175,1.0776,-.148;5.8969,-.9685,.5776;4.6486,-.6078,1.7725;4.4023,-1.9075,.5881;-2.8874,-2.5913,-.3932;-3.9644,-2.1484,-1.7459;-4.4269,-1.7288,-.0712;-.7938,3.269,-.7008;-.2785,2.2668,.6805;-1.8575,3.1154,.7291; 1.0794358 0.2801417 0.2532811 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= 400 RedAO= T EigKep= 6.85D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.61838051045 -1676.61838051 1 1.672778798917e+03 -6.540930953018e+03 1.904867732238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830802739 LenY= 2830631729 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. PT316.300S 2024-05-17T13:47:51.000 -88.95252 -88.86811 -77.20143 -19.17095 -19.17058 -19.11102 -19.09793 -10.22796 -10.22702 -10.22011 -10.21101 -10.20220 -10.16832 -8.03027 -7.95506 -6.68325 -5.99329 -5.99128 -5.98595 -5.91856 -5.91513 -5.90916 -4.84540 -4.84532 -4.84360 -1.10100 -1.05109 -1.01430 -0.99432 -0.83333 -0.79989 -0.75603 -0.73425 -0.69804 -0.68652 -0.63146 -0.58974 -0.57629 -0.52716 -0.51135 -0.49264 -0.48606 -0.47658 -0.46561 -0.46380 -0.45217 -0.44702 -0.44552 -0.41862 -0.41107 -0.40700 -0.39517 -0.38470 -0.37860 -0.37615 -0.36716 -0.35627 -0.35103 -0.33635 -0.32351 -0.32126 -0.31803 -0.28615 -0.27189 -0.24894 -0.01735 -0.00487 0.00045 0.01169 0.01405 0.02216 0.02545 0.02876 0.03510 0.03927 0.04263 0.04725 0.05108 0.05790 0.06041 0.06239 0.06387 0.06974 0.07497 0.08166 0.08538 0.09007 0.09450 0.09487 0.09773 0.10394 0.10673 0.11270 0.11842 0.12194 0.12646 0.13184 0.13445 0.14253 0.14381 0.14898 0.14951 0.15609 0.16280 0.16466 0.16771 0.17452 0.17519 0.17626 0.18302 0.18588 0.19627 0.20315 0.20718 0.20850 0.21268 0.21659 0.22105 0.22947 0.23229 0.24697 0.24944 0.25362 0.26086 0.26268 0.26455 0.27304 0.27508 0.28133 0.28707 0.28902 0.29509 0.30019 0.30508 0.31289 0.31931 0.32197 0.32780 0.33291 0.33613 0.34242 0.34866 0.35020 0.36319 0.37332 0.37663 0.38555 0.39225 0.39360 0.40940 0.42115 0.42446 0.43547 0.44485 0.45575 0.46036 0.47090 0.47548 0.48454 0.49909 0.50575 0.52311 0.53291 0.54227 0.54800 0.55305 0.56172 0.58200 0.60760 0.61443 0.61578 0.61729 0.63611 0.65541 0.65991 0.66834 0.67926 0.67946 0.68549 0.69234 0.70104 0.70329 0.71512 0.72501 0.73152 0.73838 0.74603 0.74894 0.77414 0.77627 0.78075 0.79436 0.80842 0.83443 0.84660 0.85907 0.86830 0.89472 0.91575 0.92191 0.94122 0.94701 0.97873 0.98676 0.99493 1.00584 1.02153 1.03014 1.03932 1.04882 1.05217 1.06664 1.08355 1.09173 1.10798 1.11683 1.13308 1.14791 1.16072 1.16603 1.16939 1.18481 1.18848 1.21611 1.23061 1.24927 1.25645 1.28228 1.30776 1.35273 1.38672 1.38981 1.40906 1.43989 1.44749 1.45486 1.47026 1.52407 1.53514 1.53707 1.54771 1.55768 1.56302 1.56601 1.57294 1.57961 1.58763 1.59674 1.60169 1.61639 1.62654 1.62980 1.63618 1.65050 1.65184 1.66596 1.67991 1.68660 1.69005 1.70947 1.71105 1.71487 1.73103 1.74577 1.75823 1.77905 1.79075 1.79973 1.81190 1.82758 1.86777 1.88980 1.89361 1.91181 1.93261 1.95526 1.98863 2.00629 2.01210 2.03411 2.05397 2.06929 2.08475 2.11419 2.12812 2.13518 2.14725 2.16600 2.17997 2.18637 2.23102 2.27051 2.29907 2.31218 2.34808 2.43058 2.44259 2.46025 2.48613 2.49521 2.49652 2.50692 2.51565 2.52186 2.53779 2.54053 2.54930 2.56075 2.58021 2.58196 2.59254 2.59439 2.60678 2.61385 2.62955 2.64660 2.65095 2.69192 2.71805 2.76620 2.77166 2.78411 2.79970 2.80717 2.83544 2.84680 2.86014 2.87266 2.88040 2.89931 2.93455 2.94157 2.96366 2.96921 2.97215 2.99795 3.02567 3.04350 3.05735 3.08298 3.09171 3.10330 3.14401 3.22143 3.25514 3.26202 3.32165 3.41901 3.47236 3.55817 3.71027 3.74211 3.78524 3.78818 3.79982 3.80928 3.81509 3.81918 3.82193 3.98251 4.01142 4.08768 4.15834 4.99881 5.00355 5.04108 5.05277 5.05903 5.07383 5.11069 5.11844 5.14917 5.24132 5.41721 5.47395 7.23651 7.94774 8.03234 13.91772 13.96499 14.05168 17.34903 17.38037 17.39102 17.42749 17.46996 17.50992 23.83236 23.83919 23.85075 23.90610 23.91606 23.96022 49.86618 49.88416 49.90810 49.92070 163.33637 189.13901 189.18754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.734062 -0.042370 0.326276 -0.295344 -0.315954 -0.606866 -0.342524 -0.912638 -0.242477 -0.429270 -0.531111 -0.256287 -0.274377 0.268945 0.260449 0.256711 0.253003 0.238282 0.227246 0.175342 0.172370 0.175832 0.186007 0.194086 0.198304 0.200115 0.184412 0.197771 -0.00000 7.1112 -7.3014 -0.9395 10.2354 -88.6446 -90.6173 -112.4573 -0.7196 14.7227 9.0963 8.5952 6.6224 -15.2175 -0.7196 14.7227 9.0963 131.8334 3.0603 -13.1539 -32.0389 -67.8705 -30.7897 13.3748 -12.9475 -0.5558 6.2473 -3882.9656 -900.5117 -492.8636 137.1835 177.2062 -16.9848 33.7506 47.0374 15.1938 -829.1852 -882.7789 -247.9474 38.0437 34.9949 2.7702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2024-05-17T00:00:00.000 0 Wavefunction Oxydemeton-methylCONF372 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6183805 RMSD=5.418e-09 Dipole=-2.5537161,-2.9315213,1.0491208 Quadrupole=7.9690239,2.6650093,-10.6340332,1.7333924,9.7350516,-8.5296983 PG=C01 [X(C6H15O4P1S2)] 0 -2.5005885095 0.3672145358 0.1186096457 0 0.6036423951 -0.8939432364 -0.849728191 0 2.2350781533 0.3682904863 -0.4562140381 0 3.0097684424 -0.1914685403 0.8275872409 0 1.6845422135 1.7075242852 0.2253198888 0 -2.0421458952 1.5138204153 1.0498259588 0 3.0391644008 0.5344364001 -1.7029253064 0 -1.6690416481 -1.1465790962 0.7705911107 0 -0.1636381749 -0.9649681399 0.8484247077 0 -4.2157684455 -0.0456055024 0.6346531697 0 -4.7989702878 -1.2305302809 -0.1264091781 0 3.7510265076 -1.4440460752 0.7586736577 0 0.9228952347 2.6748324501 -0.5543690879 0 -2.060952358 -1.3165850991 1.7768474503 0 -1.9627701 -1.9768902745 0.1257117224 0 0.0824480578 -0.0475091882 1.3823137943 0 0.276634468 -1.8102277435 1.3755523966 0 -4.1838559903 -0.2071255942 1.7145790834 0 -4.7693401666 0.8733727087 0.4300763593 0 -5.8562978298 -1.3252347361 0.1325739281 0 -4.7328894174 -1.0882406672 -1.2082696868 0 -4.3053116843 -2.1678853176 0.1349136099 0 3.0685215607 -2.2738306278 0.5661198807 0 4.2140475987 -1.5619029079 1.73530173 0 4.5144657743 -1.387402744 -0.0179848694 0 0.602202699 3.4331684533 0.1551733176 0 0.0521044113 2.1972468824 -1.0058241942 0 1.5595957215 3.1154778833 -1.3221420213 Gaussian 16 17-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5006,.3672,.1186;.6036,-.8939,-.8497;2.2351,.3683,-.4562;3.0098,-.1915,.8276;1.6845,1.7075,.2253;-2.0421,1.5138,1.0498;3.0392,.5344,-1.7029;-1.669,-1.1466,.7706;-.1636,-.965,.8484;-4.2158,-.0456,.6347;-4.799,-1.2305,-.1264;3.751,-1.444,.7587;.9229,2.6748,-.5544;-2.061,-1.3166,1.7768;-1.9628,-1.9769,.1257;.0824,-.0475,1.3823;.2766,-1.8102,1.3756;-4.1839,-.2071,1.7146;-4.7693,.8734,.4301;-5.8563,-1.3252,.1326;-4.7329,-1.0882,-1.2083;-4.3053,-2.1679,.1349;3.0685,-2.2738,.5661;4.214,-1.5619,1.7353;4.5145,-1.3874,-.018;.6022,3.4332,.1552;.0521,2.1972,-1.0058;1.5596,3.1155,-1.3221; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Oxydemeton-methyl CONF372 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1286.6831649857 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292315780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.487757 0.000000 4.770426 2.099921 0.000000 5.583799 3.016007 1.600506 0.000000 4.395809 3.015246 1.600352 2.392723 0.000000 1.546622 4.050411 4.677076 5.336594 3.821719 0.000000 5.833936 2.949573 1.492799 2.632735 2.632350 5.861446 0.000000 1.846110 2.802562 4.363718 4.775641 4.437314 2.700908 5.577751 0.000000 2.787235 1.864802 3.038668 3.266381 3.308511 3.116688 4.360682 1.518315 0.000000 1.838087 5.113686 6.555511 7.229584 6.168848 2.707178 7.644264 2.777848 4.160611 0.000000 2.809872 5.461200 7.221000 7.935122 7.126837 4.063874 8.187604 3.257009 4.744168 1.524266 0.000000 6.540110 3.577093 2.656805 1.457108 3.806208 6.511113 3.237377 5.428238 3.944892 8.089551 8.598337 0.000000 4.183090 3.595180 2.655484 3.805328 1.457294 3.565510 3.221657 4.803836 4.049263 5.934680 6.940803 5.166001 0.000000 2.403792 3.765314 5.126524 5.280075 5.057787 2.922347 6.445641 1.093182 2.141356 2.750133 3.335646 5.901866 5.501757 0.000000 2.405021 2.951395 4.843598 5.329775 5.185337 3.611835 5.888126 1.091587 2.187047 3.010795 2.943578 5.773390 5.516167 1.780981 0.000000 2.905344 2.443380 2.861274 2.982893 2.643006 2.657480 4.312718 2.156357 1.089645 4.362759 5.244428 3.974633 3.445031 2.521979 3.079688 0.000000 3.746215 2.428659 3.454969 3.223456 3.959775 4.065973 4.754582 2.142910 1.089113 4.883084 5.324819 3.547679 4.925243 2.422609 2.569983 1.773395 0.000000 2.389639 5.474261 6.800453 7.248119 6.349951 2.826743 8.025040 2.845695 4.181710 1.092404 2.194302 8.087403 6.287505 2.396142 3.254196 4.282199 4.751931 0.000000 2.345302 5.799159 7.078312 7.861707 6.510786 2.869120 8.101686 3.715913 4.976646 1.092160 2.176456 8.836009 6.051110 3.734310 4.011667 5.029377 5.792883 1.777700 0.000000 3.758373 6.548416 8.287645 8.965244 8.128376 4.842452 9.271283 4.239351 5.748792 2.140297 1.092695 9.628437 7.901259 4.136225 3.947690 6.201865 6.276390 2.559291 2.470599 0.000000 2.976932 5.352091 7.158187 8.055909 7.145272 4.371478 7.955035 3.647802 5.012309 2.179648 1.093177 8.716209 6.824676 4.012769 3.200432 5.566123 5.682669 3.101749 2.556058 1.765241 0.000000 3.111916 5.166263 7.039767 7.608970 7.134797 4.417459 8.038751 2.897770 4.371449 2.182162 1.091157 8.112805 7.159691 2.908231 2.350333 5.030352 4.760392 2.520848 3.090581 1.765113 1.775555 0.000000 6.179836 3.159801 2.953066 2.099535 4.228798 6.379592 3.610511 4.874116 3.498524 7.617780 7.966524 1.091528 5.508945 5.356648 5.059252 3.813045 2.943593 7.628054 8.447217 8.985555 8.088022 7.387190 0.000000 7.170880 4.490387 3.527706 2.037725 4.400863 7.004992 4.194806 5.976111 4.506331 8.635530 9.209249 1.087236 5.833027 6.279931 6.396567 4.414533 3.961604 8.506505 9.398693 10.199834 9.430623 8.689530 1.784953 0.000000 7.232450 4.028627 2.910346 2.099849 4.200743 7.248895 2.951102 6.238238 4.776377 8.856825 9.315388 1.090526 5.448747 6.816345 6.505592 4.837244 4.481065 8.947381 9.565611 10.372043 9.328443 8.855564 1.793791 1.787377 0.000000 4.362193 4.442266 3.526124 4.403011 2.038192 3.387754 4.218289 5.148920 4.517822 5.961930 7.141572 5.836654 1.086907 5.681759 5.987377 3.727081 5.393378 6.212073 5.956643 8.022166 7.124979 7.446873 6.230686 6.363408 6.210772 0.000000 3.336107 3.143886 2.900436 4.220798 2.102474 3.013080 3.489042 4.159227 3.672109 5.092769 6.004661 5.482198 1.090952 4.955329 4.771112 3.277660 4.667036 5.578975 5.201998 6.972306 5.807889 6.272379 5.617857 6.242335 5.808460 1.782702 0.000000 5.110168 4.148793 2.958572 4.202408 2.095849 4.600444 2.999316 5.741843 4.932640 6.868503 7.794160 5.470048 1.090427 6.508094 6.358896 4.415941 5.760740 7.297164 6.939217 8.765364 7.568328 8.027084 5.906525 6.186434 5.541481 1.788851 1.793247 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4625,.4683,.0622;-.6383,-.8427,.9736;-2.2978,.2277,.2594;-2.924,-.5746,-.9758;-1.7663,1.4818,-.5807;2.0233,1.4241,-1.0717;-3.2163,.5264,1.3977;1.7784,-1.1816,-.4045;.2777,-1.1193,-.627;4.2369,.1018,-.2469;4.8173,-.9091,.7353;-3.5963,-1.8504,-.7673;-1.132,2.6078,.0928;2.266,-1.476,-1.3375;2.0609,-1.8809,.3847;.0279,-.3138,-1.3169;-.066,-2.0639,-1.0462;4.3091,-.225,-1.2868;4.7175,1.0776,-.148;5.8969,-.9685,.5776;4.6486,-.6078,1.7725;4.4023,-1.9075,.5881;-2.8874,-2.5913,-.3932;-3.9644,-2.1484,-1.7459;-4.4269,-1.7288,-.0712;-.7938,3.269,-.7008;-.2785,2.2668,.6805;-1.8575,3.1154,.7291; 1.0794358 0.2801417 0.2532811 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= 400 RedAO= T EigKep= 6.85D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.61838051045 -1676.61838051 1 1.672778798917e+03 -6.540930953018e+03 1.904867732238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830802739 LenY= 2830631729 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 5.4559 227.25 0.0299 0.000 64 66 0.34455 65 66 0.59548 -1676.41788069 2 Singlet-A 5.5790 222.23 0.0113 0.000 64 66 0.15276 65 67 0.46731 65 68 -0.45579 65 69 -0.12966 3 Singlet-A 5.7826 214.41 0.0095 0.000 64 66 0.56338 64 67 0.11080 65 66 -0.35886 65 67 -0.12738 4 Singlet-A 5.9846 207.17 0.0229 0.000 64 67 0.11662 65 66 -0.10511 65 67 0.42540 65 68 0.48822 65 69 -0.18192 5 Singlet-A 6.1884 200.35 0.0498 0.000 64 66 -0.10669 64 67 0.24832 65 67 0.20068 65 69 0.54349 65 70 -0.17535 65 71 0.14650 65 72 -0.12676 6 Singlet-A 6.3828 194.25 0.0017 0.000 64 67 0.58366 64 68 0.12216 65 67 -0.14273 65 68 -0.12995 65 69 -0.13246 65 70 0.17037 65 71 -0.10752 7 Singlet-A 6.4615 191.88 0.0142 0.000 63 67 -0.32135 63 68 0.33919 64 68 0.19956 65 69 0.17274 65 70 0.39701 8 Singlet-A 6.4735 191.52 0.0028 0.000 63 66 -0.15688 63 67 0.26453 63 68 -0.28852 64 67 -0.12271 64 68 -0.13537 65 69 0.26310 65 70 0.41245 9 Singlet-A 6.5954 187.99 0.0197 0.000 63 66 0.64816 63 67 0.13596 65 71 -0.14854 65 72 -0.11478 10 Singlet-A 6.6452 186.58 0.0092 0.000 63 67 0.14386 63 68 -0.16117 64 67 -0.15434 64 68 0.59959 64 70 0.11751 65 72 -0.14589 PT10915S 2024-05-17T13:59:26.000 -88.95252 -88.86811 -77.20143 -19.17095 -19.17058 -19.11102 -19.09793 -10.22796 -10.22702 -10.22011 -10.21101 -10.20220 -10.16832 -8.03027 -7.95506 -6.68325 -5.99329 -5.99128 -5.98595 -5.91856 -5.91513 -5.90916 -4.84540 -4.84532 -4.84360 -1.10100 -1.05109 -1.01430 -0.99432 -0.83333 -0.79989 -0.75603 -0.73425 -0.69804 -0.68652 -0.63146 -0.58974 -0.57629 -0.52716 -0.51135 -0.49264 -0.48606 -0.47658 -0.46561 -0.46380 -0.45217 -0.44702 -0.44552 -0.41862 -0.41107 -0.40700 -0.39517 -0.38470 -0.37860 -0.37615 -0.36716 -0.35627 -0.35103 -0.33635 -0.32351 -0.32126 -0.31803 -0.28615 -0.27189 -0.24894 -0.01735 -0.00487 0.00045 0.01169 0.01405 0.02216 0.02545 0.02876 0.03510 0.03927 0.04263 0.04725 0.05108 0.05790 0.06041 0.06239 0.06387 0.06974 0.07497 0.08166 0.08538 0.09007 0.09450 0.09487 0.09773 0.10394 0.10673 0.11270 0.11842 0.12194 0.12646 0.13184 0.13445 0.14253 0.14381 0.14898 0.14951 0.15609 0.16280 0.16466 0.16771 0.17452 0.17519 0.17626 0.18302 0.18588 0.19627 0.20315 0.20718 0.20850 0.21268 0.21659 0.22105 0.22947 0.23229 0.24697 0.24944 0.25362 0.26086 0.26268 0.26455 0.27304 0.27508 0.28133 0.28707 0.28902 0.29509 0.30019 0.30508 0.31289 0.31931 0.32197 0.32780 0.33291 0.33613 0.34242 0.34866 0.35020 0.36319 0.37332 0.37663 0.38555 0.39225 0.39360 0.40940 0.42115 0.42446 0.43547 0.44485 0.45575 0.46036 0.47090 0.47548 0.48454 0.49909 0.50575 0.52311 0.53291 0.54227 0.54800 0.55305 0.56172 0.58200 0.60760 0.61443 0.61578 0.61729 0.63611 0.65541 0.65991 0.66834 0.67926 0.67946 0.68549 0.69234 0.70104 0.70329 0.71512 0.72501 0.73152 0.73838 0.74603 0.74894 0.77414 0.77627 0.78075 0.79436 0.80842 0.83443 0.84660 0.85907 0.86830 0.89472 0.91575 0.92191 0.94122 0.94701 0.97873 0.98676 0.99493 1.00584 1.02153 1.03014 1.03932 1.04882 1.05217 1.06664 1.08355 1.09173 1.10798 1.11683 1.13308 1.14791 1.16072 1.16603 1.16939 1.18481 1.18848 1.21611 1.23061 1.24927 1.25645 1.28228 1.30776 1.35273 1.38672 1.38981 1.40906 1.43989 1.44749 1.45486 1.47026 1.52407 1.53514 1.53707 1.54771 1.55768 1.56302 1.56601 1.57294 1.57961 1.58763 1.59674 1.60169 1.61639 1.62654 1.62980 1.63618 1.65050 1.65184 1.66596 1.67991 1.68660 1.69005 1.70947 1.71105 1.71487 1.73103 1.74577 1.75823 1.77905 1.79075 1.79973 1.81190 1.82758 1.86777 1.88980 1.89361 1.91181 1.93261 1.95526 1.98863 2.00629 2.01210 2.03411 2.05397 2.06929 2.08475 2.11419 2.12812 2.13518 2.14725 2.16600 2.17997 2.18637 2.23102 2.27051 2.29907 2.31218 2.34808 2.43058 2.44259 2.46025 2.48613 2.49521 2.49652 2.50692 2.51565 2.52186 2.53779 2.54053 2.54930 2.56075 2.58021 2.58196 2.59254 2.59439 2.60678 2.61385 2.62955 2.64660 2.65095 2.69192 2.71805 2.76620 2.77166 2.78411 2.79970 2.80717 2.83544 2.84680 2.86014 2.87266 2.88040 2.89931 2.93455 2.94157 2.96366 2.96921 2.97215 2.99795 3.02567 3.04350 3.05735 3.08298 3.09171 3.10330 3.14401 3.22143 3.25514 3.26202 3.32165 3.41901 3.47236 3.55817 3.71027 3.74211 3.78524 3.78818 3.79982 3.80928 3.81509 3.81918 3.82193 3.98251 4.01142 4.08768 4.15834 4.99881 5.00355 5.04108 5.05277 5.05903 5.07383 5.11069 5.11844 5.14917 5.24132 5.41721 5.47395 7.23651 7.94774 8.03234 13.91772 13.96499 14.05168 17.34903 17.38037 17.39102 17.42749 17.46996 17.50992 23.83236 23.83919 23.85075 23.90610 23.91606 23.96022 49.86618 49.88416 49.90810 49.92070 163.33637 189.13901 189.18754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.734062 -0.042370 0.326276 -0.295344 -0.315954 -0.606866 -0.342524 -0.912638 -0.242477 -0.429270 -0.531111 -0.256287 -0.274377 0.268945 0.260449 0.256711 0.253003 0.238282 0.227246 0.175342 0.172370 0.175832 0.186007 0.194086 0.198304 0.200115 0.184412 0.197771 0.00000 7.1112 -7.3014 -0.9395 10.2354 -88.6446 -90.6173 -112.4573 -0.7196 14.7227 9.0963 8.5952 6.6224 -15.2175 -0.7196 14.7227 9.0963 131.8334 3.0603 -13.1539 -32.0389 -67.8705 -30.7897 13.3748 -12.9475 -0.5558 6.2473 -3882.9656 -900.5117 -492.8636 137.1835 177.2062 -16.9848 33.7506 47.0374 15.1938 -829.1852 -882.7789 -247.9474 38.0437 34.9949 2.7702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2024-05-17T00:00:00.000 0 Electronicspectrum Oxydemeton-methyl CONF372 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6183805 RMSD=5.463e-09 PG=C01 [X(C6H15O4P1S2)] 0 -2.5005885095 0.3672145358 0.1186096457 0 0.6036423951 -0.8939432364 -0.849728191 0 2.2350781533 0.3682904863 -0.4562140381 0 3.0097684424 -0.1914685403 0.8275872409 0 1.6845422135 1.7075242852 0.2253198888 0 -2.0421458952 1.5138204153 1.0498259588 0 3.0391644008 0.5344364001 -1.7029253064 0 -1.6690416481 -1.1465790962 0.7705911107 0 -0.1636381749 -0.9649681399 0.8484247077 0 -4.2157684455 -0.0456055024 0.6346531697 0 -4.7989702878 -1.2305302809 -0.1264091781 0 3.7510265076 -1.4440460752 0.7586736577 0 0.9228952347 2.6748324501 -0.5543690879 0 -2.060952358 -1.3165850991 1.7768474503 0 -1.9627701 -1.9768902745 0.1257117224 0 0.0824480578 -0.0475091882 1.3823137943 0 0.276634468 -1.8102277435 1.3755523966 0 -4.1838559903 -0.2071255942 1.7145790834 0 -4.7693401666 0.8733727087 0.4300763593 0 -5.8562978298 -1.3252347361 0.1325739281 0 -4.7328894174 -1.0882406672 -1.2082696868 0 -4.3053116843 -2.1678853176 0.1349136099 0 3.0685215607 -2.2738306278 0.5661198807 0 4.2140475987 -1.5619029079 1.73530173 0 4.5144657743 -1.387402744 -0.0179848694 0 0.602202699 3.4331684533 0.1551733176 0 0.0521044113 2.1972468824 -1.0058241942 0 1.5595957215 3.1154778833 -1.3221420213 Gaussian 16 17-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5006,.3672,.1186;.6036,-.8939,-.8497;2.2351,.3683,-.4562;3.0098,-.1915,.8276;1.6845,1.7075,.2253;-2.0421,1.5138,1.0498;3.0392,.5344,-1.7029;-1.669,-1.1466,.7706;-.1636,-.965,.8484;-4.2158,-.0456,.6347;-4.799,-1.2305,-.1264;3.751,-1.444,.7587;.9229,2.6748,-.5544;-2.061,-1.3166,1.7768;-1.9628,-1.9769,.1257;.0824,-.0475,1.3823;.2766,-1.8102,1.3756;-4.1839,-.2071,1.7146;-4.7693,.8734,.4301;-5.8563,-1.3252,.1326;-4.7329,-1.0882,-1.2083;-4.3053,-2.1679,.1349;3.0685,-2.2738,.5661;4.214,-1.5619,1.7353;4.5145,-1.3874,-.018;.6022,3.4332,.1552;.0521,2.1972,-1.0058;1.5596,3.1155,-1.3221; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/wate #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxydemeton-methyl CONF372 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 666 A 666 961 744 65 65 1286.6831649857 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292315780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.487757 0.000000 4.770426 2.099921 0.000000 5.583799 3.016007 1.600506 0.000000 4.395809 3.015246 1.600352 2.392723 0.000000 1.546622 4.050411 4.677076 5.336594 3.821719 0.000000 5.833936 2.949573 1.492799 2.632735 2.632350 5.861446 0.000000 1.846110 2.802562 4.363718 4.775641 4.437314 2.700908 5.577751 0.000000 2.787235 1.864802 3.038668 3.266381 3.308511 3.116688 4.360682 1.518315 0.000000 1.838087 5.113686 6.555511 7.229584 6.168848 2.707178 7.644264 2.777848 4.160611 0.000000 2.809872 5.461200 7.221000 7.935122 7.126837 4.063874 8.187604 3.257009 4.744168 1.524266 0.000000 6.540110 3.577093 2.656805 1.457108 3.806208 6.511113 3.237377 5.428238 3.944892 8.089551 8.598337 0.000000 4.183090 3.595180 2.655484 3.805328 1.457294 3.565510 3.221657 4.803836 4.049263 5.934680 6.940803 5.166001 0.000000 2.403792 3.765314 5.126524 5.280075 5.057787 2.922347 6.445641 1.093182 2.141356 2.750133 3.335646 5.901866 5.501757 0.000000 2.405021 2.951395 4.843598 5.329775 5.185337 3.611835 5.888126 1.091587 2.187047 3.010795 2.943578 5.773390 5.516167 1.780981 0.000000 2.905344 2.443380 2.861274 2.982893 2.643006 2.657480 4.312718 2.156357 1.089645 4.362759 5.244428 3.974633 3.445031 2.521979 3.079688 0.000000 3.746215 2.428659 3.454969 3.223456 3.959775 4.065973 4.754582 2.142910 1.089113 4.883084 5.324819 3.547679 4.925243 2.422609 2.569983 1.773395 0.000000 2.389639 5.474261 6.800453 7.248119 6.349951 2.826743 8.025040 2.845695 4.181710 1.092404 2.194302 8.087403 6.287505 2.396142 3.254196 4.282199 4.751931 0.000000 2.345302 5.799159 7.078312 7.861707 6.510786 2.869120 8.101686 3.715913 4.976646 1.092160 2.176456 8.836009 6.051110 3.734310 4.011667 5.029377 5.792883 1.777700 0.000000 3.758373 6.548416 8.287645 8.965244 8.128376 4.842452 9.271283 4.239351 5.748792 2.140297 1.092695 9.628437 7.901259 4.136225 3.947690 6.201865 6.276390 2.559291 2.470599 0.000000 2.976932 5.352091 7.158187 8.055909 7.145272 4.371478 7.955035 3.647802 5.012309 2.179648 1.093177 8.716209 6.824676 4.012769 3.200432 5.566123 5.682669 3.101749 2.556058 1.765241 0.000000 3.111916 5.166263 7.039767 7.608970 7.134797 4.417459 8.038751 2.897770 4.371449 2.182162 1.091157 8.112805 7.159691 2.908231 2.350333 5.030352 4.760392 2.520848 3.090581 1.765113 1.775555 0.000000 6.179836 3.159801 2.953066 2.099535 4.228798 6.379592 3.610511 4.874116 3.498524 7.617780 7.966524 1.091528 5.508945 5.356648 5.059252 3.813045 2.943593 7.628054 8.447217 8.985555 8.088022 7.387190 0.000000 7.170880 4.490387 3.527706 2.037725 4.400863 7.004992 4.194806 5.976111 4.506331 8.635530 9.209249 1.087236 5.833027 6.279931 6.396567 4.414533 3.961604 8.506505 9.398693 10.199834 9.430623 8.689530 1.784953 0.000000 7.232450 4.028627 2.910346 2.099849 4.200743 7.248895 2.951102 6.238238 4.776377 8.856825 9.315388 1.090526 5.448747 6.816345 6.505592 4.837244 4.481065 8.947381 9.565611 10.372043 9.328443 8.855564 1.793791 1.787377 0.000000 4.362193 4.442266 3.526124 4.403011 2.038192 3.387754 4.218289 5.148920 4.517822 5.961930 7.141572 5.836654 1.086907 5.681759 5.987377 3.727081 5.393378 6.212073 5.956643 8.022166 7.124979 7.446873 6.230686 6.363408 6.210772 0.000000 3.336107 3.143886 2.900436 4.220798 2.102474 3.013080 3.489042 4.159227 3.672109 5.092769 6.004661 5.482198 1.090952 4.955329 4.771112 3.277660 4.667036 5.578975 5.201998 6.972306 5.807889 6.272379 5.617857 6.242335 5.808460 1.782702 0.000000 5.110168 4.148793 2.958572 4.202408 2.095849 4.600444 2.999316 5.741843 4.932640 6.868503 7.794160 5.470048 1.090427 6.508094 6.358896 4.415941 5.760740 7.297164 6.939217 8.765364 7.568328 8.027084 5.906525 6.186434 5.541481 1.788851 1.793247 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4625,.4683,.0622;-.6383,-.8427,.9736;-2.2978,.2277,.2594;-2.924,-.5746,-.9758;-1.7663,1.4818,-.5807;2.0233,1.4241,-1.0717;-3.2163,.5264,1.3977;1.7784,-1.1816,-.4045;.2777,-1.1193,-.627;4.2369,.1018,-.2469;4.8173,-.9091,.7353;-3.5963,-1.8504,-.7673;-1.132,2.6078,.0928;2.266,-1.476,-1.3375;2.0609,-1.8809,.3847;.0279,-.3138,-1.3169;-.066,-2.0639,-1.0462;4.3091,-.225,-1.2868;4.7175,1.0776,-.148;5.8969,-.9685,.5776;4.6486,-.6078,1.7725;4.4023,-1.9075,.5881;-2.8874,-2.5913,-.3932;-3.9644,-2.1484,-1.7459;-4.4269,-1.7288,-.0712;-.7938,3.269,-.7008;-.2785,2.2668,.6805;-1.8575,3.1154,.7291; 1.0794358 0.2801417 0.2532811 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= 666 RedAO= T EigKep= 5.02D-06 NBF= 666 NBsUse= 666 1.00D-06 EigRej= -1.00D+00 NBFU= 666 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= 737 737 737 737 737 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.62234927796 -1676.71405569253 -0.091706414578 -1676.71260600809 0.001449684445 -1676.71656034972 -0.003954341628 -1676.71665283478 -0.000092485064 -1676.71666961875 -0.000016783969 -1676.71667080808 -0.000001189336 -1676.71667098071 -0.000000172625 -1676.71667100006 -0.000000019354 -1676.71667100131 -0.000000001249 -1676.71667100151 -0.000000000196 -1676.71667100166 -0.000000000154 -1676.71667100 12 1.672432074327e+03 -6.541439911586e+03 1.905625124904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830029203 LenY= 2829474923 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. 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4.14359 4.16181 4.16419 4.17701 4.19600 4.26059 4.26790 4.27674 4.27724 4.29724 4.30232 4.31136 4.31357 4.33377 4.34184 4.36443 4.37754 4.38745 4.40405 4.42530 4.43368 4.44047 4.44536 4.45300 4.47380 4.48876 4.49867 4.51649 4.51985 4.54727 4.55500 4.56792 4.58451 4.62552 4.64749 4.66536 4.67626 4.70069 4.71771 4.73089 4.74097 4.74711 4.77241 4.81937 4.83637 4.88057 4.91028 4.95006 4.98338 5.02319 5.04494 5.05179 5.06303 5.07495 5.08498 5.09202 5.09971 5.15312 5.15733 5.16270 5.17619 5.19250 5.21406 5.22649 5.23763 5.25035 5.26846 5.27587 5.30664 5.32190 5.33441 5.35498 5.36271 5.36528 5.42159 5.45130 5.47948 5.50854 5.54486 5.57954 5.58624 5.60607 5.63001 5.63194 5.64850 5.65823 5.70388 5.71485 5.72156 5.73497 5.74018 5.75493 5.75965 5.77698 5.79968 5.81077 5.82797 5.83991 5.88338 5.89806 5.98234 6.17969 6.21808 6.33470 6.40178 6.46178 7.14637 7.15452 7.15763 7.17369 7.26869 7.27294 7.29764 7.31790 7.32680 7.33412 7.34767 7.35537 7.59628 7.62704 7.67531 7.71492 7.76481 7.81128 7.91314 7.91529 7.92555 7.93719 7.94654 8.03117 8.08887 8.09840 8.14629 8.17308 8.18875 8.21597 8.28183 8.32616 8.65080 14.13602 14.19900 14.21754 14.36171 14.36265 14.36999 14.38006 14.38941 14.40247 14.40850 14.41479 14.44998 14.45355 14.47178 14.48880 14.49259 14.51105 14.64370 14.68612 14.78759 14.83689 14.93163 15.07309 17.49884 17.74952 17.79077 17.87281 17.91739 17.93793 24.09121 24.16741 24.25882 24.26403 24.42597 24.44538 50.07044 50.08942 50.13555 50.13900 164.35660 189.33753 189.60667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.069531 -0.577735 1.150433 -0.498971 -0.542563 -0.593483 -0.567771 -0.576467 0.124761 -0.152856 -0.377536 -0.117553 -0.162684 0.221644 0.221103 0.211005 0.184965 0.195283 0.176599 0.164101 0.171105 0.179091 0.188850 0.170380 0.177311 0.176092 0.208647 0.176716 -0.00000 7.0003 -7.0038 -1.3760 9.9975 -88.8604 -90.1195 -110.8190 -0.7646 14.5884 8.2761 7.7392 6.4802 -14.2194 -0.7646 14.5884 8.2761 128.4481 3.9848 -14.2130 -30.8018 -65.3322 -32.3806 11.5874 -11.7710 -1.7731 5.7557 -3882.9699 -902.1727 -487.5763 131.3748 172.7325 -17.0434 29.8521 44.6295 13.3958 -829.5450 -873.1819 -245.8599 35.4004 32.9630 3.3150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2024-05-17T00:00:00.000 0 Single Point Oxydemeton-methyl CONF372 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.716671 RMSD=3.188e-09 Dipole=-2.5050935,-2.7864186,1.1964054 Quadrupole=7.3168651,2.7712083,-10.0880734,1.7705365,9.6952994,-7.8253875 PG=C01 [X(C6H15O4P1S2)] 0 -2.5005885095 0.3672145358 0.1186096457 0 0.6036423951 -0.8939432364 -0.849728191 0 2.2350781533 0.3682904863 -0.4562140381 0 3.0097684424 -0.1914685403 0.8275872409 0 1.6845422135 1.7075242852 0.2253198888 0 -2.0421458952 1.5138204153 1.0498259588 0 3.0391644008 0.5344364001 -1.7029253064 0 -1.6690416481 -1.1465790962 0.7705911107 0 -0.1636381749 -0.9649681399 0.8484247077 0 -4.2157684455 -0.0456055024 0.6346531697 0 -4.7989702878 -1.2305302809 -0.1264091781 0 3.7510265076 -1.4440460752 0.7586736577 0 0.9228952347 2.6748324501 -0.5543690879 0 -2.060952358 -1.3165850991 1.7768474503 0 -1.9627701 -1.9768902745 0.1257117224 0 0.0824480578 -0.0475091882 1.3823137943 0 0.276634468 -1.8102277435 1.3755523966 0 -4.1838559903 -0.2071255942 1.7145790834 0 -4.7693401666 0.8733727087 0.4300763593 0 -5.8562978298 -1.3252347361 0.1325739281 0 -4.7328894174 -1.0882406672 -1.2082696868 0 -4.3053116843 -2.1678853176 0.1349136099 0 3.0685215607 -2.2738306278 0.5661198807 0 4.2140475987 -1.5619029079 1.73530173 0 4.5144657743 -1.387402744 -0.0179848694 0 0.602202699 3.4331684533 0.1551733176 0 0.0521044113 2.1972468824 -1.0058241942 0 1.5595957215 3.1154778833 -1.3221420213