Gaussian 16 GINC-HAMILTON11 APULGAR Optimization Triazophos CONF46 octanol EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 82 82 552 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H16N3O3PS)] C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.1854609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7397,-.5535,-2.4434;2.1593,.1235,-.7074;1.3673,1.4942,-.2646;1.905,-.8035,.558;3.6478,.642,-.5858;-1.9246,.966,.1459;-.7128,.4584,-.127;-.5719,2.6667,.2336;-3.0689,.1404,.1396;.0434,1.5162,-.0587;1.4149,-2.1593,.493;4.2797,1.0286,.6596;-1.82,2.2835,.354;-4.199,.5101,.8579;-3.047,-1.0425,-.5893;-5.3195,-.306,.828;-4.1695,-1.8555,-.5961;.6562,-2.4547,1.7592;5.1525,-.0836,1.1828;-5.3096,-1.4915,.1067;.7756,-2.2794,-.3821;2.2715,-2.8252,.3783;4.8737,1.9083,.4154;3.5354,1.3307,1.3983;-2.6614,2.9208,.5742;-4.2128,1.4156,1.4502;-2.1667,-1.3246,-1.1502;-.2122,-1.8039,1.8632;.3007,-3.4851,1.7262;1.2839,-2.3478,2.6442;5.6887,.272,2.0637;4.5706,-.9568,1.4779;5.8934,-.3907,.444;-6.1999,-.0146,1.3855;-4.1507,-2.7775,-1.1623;-6.1844,-2.1281,.0938; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911235/Gau-2277032.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911235/" chk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF46/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Triazophos CONF46 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.91 1.6438 1.5891 1.5809 1.34 1.4431 1.449 1.3419 1.411 1.3379 1.3021 1.3371 1.3111 1.3892 1.3896 1.5054 1.0904 1.091 1.5075 1.0892 1.0913 1.0783 1.3865 1.0821 1.3861 1.0813 1.3877 1.082 1.3879 1.0821 1.0902 1.0905 1.0903 1.0908 1.09 1.0905 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 115.7585 118.807 113.1434 101.2323 99.175 106.3002 122.0782 124.5065 124.3479 120.6718 109.4807 129.8131 101.921 101.9261 120.1147 119.1851 120.7 123.5353 120.1584 116.3063 108.5221 109.8052 108.1522 110.9714 111.3654 107.979 110.7292 105.1094 110.9909 110.9731 111.3551 107.4636 110.3651 123.557 126.0723 119.3193 121.063 119.6117 119.2851 120.4683 120.2457 120.5509 119.2032 120.2408 120.5929 119.2285 120.1775 111.3835 108.9267 111.9228 107.8909 108.8173 107.7533 108.93 112.0828 111.466 107.7573 107.7521 108.6929 119.5432 120.2049 120.2518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 66.6531 -63.2355 -172.0155 2.2434 130.1842 -126.6692 -170.9682 65.8173 -38.8263 3.3697 -176.5669 -151.2339 -29.7786 87.8234 99.7056 -140.3876 -24.5046 178.273 0.2078 156.9421 -22.9125 -25.4327 154.7127 -0.2998 178.894 -178.1333 1.0605 -179.9957 -0.0569 179.8259 -0.1152 0.243 -178.9258 179.2792 -1.6158 -0.8684 178.2366 179.9506 -0.3891 0.0969 179.7572 62.3012 -178.8147 -59.771 -58.4354 60.4486 179.4924 -178.7603 -59.8763 59.1675 174.4471 -66.4033 55.682 58.1164 177.266 -60.6486 -61.5509 57.5987 179.684 1.0241 -179.7962 -178.094 1.0856 0.5313 -179.8708 -179.1298 0.4681 -0.4086 179.503 -179.5797 0.3319 -0.3781 179.7103 -179.9722 0.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 572 A 552 A 876 572 1920.2568335269 36 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= 552 RedAO= T EigKep= 1.59D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 Berny optimization. local minimum Step number 24 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00393 0.00468 0.00624 0.00654 0.00723 0.01349 0.01897 0.02074 0.02225 0.02242 0.02252 0.02256 0.02258 0.02261 0.02262 0.02339 0.02500 0.02605 0.03104 0.03820 0.04279 0.04858 0.05072 0.05279 0.05584 0.05702 0.05732 0.05764 0.05969 0.05997 0.10880 0.11522 0.12798 0.13451 0.13655 0.13869 0.14917 0.15313 0.15789 0.15923 0.15993 0.15999 0.16000 0.16005 0.16013 0.16030 0.16085 0.16098 0.16210 0.18783 0.19802 0.21724 0.21931 0.21969 0.22049 0.22284 0.22931 0.23545 0.24399 0.24975 0.25623 0.26636 0.28247 0.31571 0.32013 0.33127 0.34663 0.34684 0.34719 0.34735 0.34759 0.34784 0.34806 0.34841 0.34917 0.34997 0.35747 0.35756 0.35780 0.35839 0.35943 0.36632 0.37632 0.39875 0.43037 0.43347 0.43938 0.44770 0.46582 0.47665 0.47730 0.47956 0.49296 0.49587 0.51237 0.52998 0.54898 0.56979 0.59047 0.61165 0.65616 -2.03493887e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.65885 3.13776 3.01623 2.99896 2.55486 2.77643 2.79240 2.58375 2.69203 2.54831 2.48553 2.55201 2.50258 2.63745 2.63668 2.85214 2.05813 2.06294 2.85564 2.05935 2.06163 2.03715 2.63239 2.04725 2.63133 2.04508 2.63581 2.04858 2.63634 2.04867 2.06470 2.06745 2.06549 2.06834 2.06363 2.06519 2.04850 2.01773 2.06973 1.99554 1.79283 1.71642 1.82610 2.16433 2.19020 2.15388 2.11571 1.90727 2.26000 1.77574 1.78197 2.09005 2.08133 2.11180 2.16064 2.09189 2.03061 1.87086 1.89901 1.87044 1.94904 1.95981 1.91168 1.91594 1.82015 1.90594 1.95762 1.95986 1.89872 1.92918 2.14867 2.20520 2.07960 2.10522 2.09827 2.08005 2.09229 2.11083 2.10245 2.08261 2.09800 2.10255 2.08273 2.09787 1.93117 1.90418 1.93815 1.89403 1.90311 1.89228 1.90314 1.93771 1.93294 1.89409 1.89138 1.90359 2.08976 2.09632 2.09710 1.19001 -1.09122 -2.96124 -0.25384 1.99544 -2.50265 -3.05782 1.07727 -0.76516 0.17352 -2.97852 -2.74145 -0.63114 1.43445 1.78298 -2.39975 -0.37265 3.12417 0.00258 2.63554 -0.50619 -0.53052 2.61094 -0.00386 3.12108 -3.12329 0.00166 3.13091 -0.00057 -3.13354 -0.00164 0.00323 -3.12104 3.12523 -0.03179 -0.01623 3.10994 -3.13844 -0.00259 0.00302 3.13886 1.08879 -3.11184 -1.02717 -0.98957 1.09299 -3.10552 3.13844 -1.06219 1.02248 3.07437 -1.12283 0.99465 1.05950 -3.13771 -1.02022 -1.08513 1.00084 3.11833 0.01744 -3.14113 -3.10879 0.01582 0.00915 -3.14085 -3.12664 0.00656 -0.00556 3.13150 -3.13003 0.00703 -0.00791 3.13821 -3.14103 0.00509 -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 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0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 3.65885 3.13777 3.01622 2.99896 2.55485 2.77644 2.79242 2.58373 2.69203 2.54832 2.48554 2.55201 2.50258 2.63744 2.63668 2.85214 2.05814 2.06294 2.85565 2.05935 2.06162 2.03715 2.63239 2.04725 2.63133 2.04508 2.63581 2.04858 2.63634 2.04867 2.06470 2.06745 2.06549 2.06834 2.06362 2.06519 2.04850 2.01775 2.06970 1.99555 1.79282 1.71641 1.82612 2.16435 2.19019 2.15390 2.11571 1.90727 2.26000 1.77575 1.78197 2.09005 2.08133 2.11180 2.16064 2.09190 2.03060 1.87084 1.89900 1.87045 1.94904 1.95981 1.91169 1.91596 1.82014 1.90593 1.95762 1.95986 1.89873 1.92918 2.14867 2.20520 2.07960 2.10522 2.09827 2.08005 2.09228 2.11083 2.10245 2.08261 2.09800 2.10255 2.08273 2.09787 1.93116 1.90418 1.93815 1.89403 1.90311 1.89229 1.90314 1.93771 1.93294 1.89409 1.89138 1.90360 2.08976 2.09632 2.09710 1.18981 -1.09139 -2.96142 -0.25372 1.99556 -2.50253 -3.05806 1.07701 -0.76541 0.17381 -2.97813 -2.74183 -0.63153 1.43407 1.78288 -2.39985 -0.37276 3.12420 0.00262 2.63559 -0.50613 -0.53049 2.61097 -0.00388 3.12107 -3.12329 0.00166 3.13095 -0.00062 -3.13360 -0.00160 0.00322 -3.12106 3.12523 -0.03179 -0.01624 3.10993 -3.13843 -0.00259 0.00303 3.13887 1.08877 -3.11186 -1.02719 -0.98956 1.09299 -3.10552 3.13843 -1.06221 1.02247 3.07438 -1.12283 0.99466 1.05952 -3.13769 -1.02020 -1.08512 1.00085 3.11834 0.01744 -3.14112 -3.10879 0.01583 0.00914 -3.14085 -3.12664 0.00656 -0.00556 3.13150 -3.13003 0.00703 -0.00791 3.13821 -3.14104 0.00509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001467 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.258150e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9362 1.6604 1.5961 1.587 1.352 1.4692 1.4777 1.3673 1.4246 1.3485 1.3153 1.3505 1.3243 1.3957 1.3953 1.5093 1.0891 1.0917 1.5111 1.0898 1.091 1.078 1.393 1.0834 1.3924 1.0822 1.3948 1.0841 1.3951 1.0841 1.0926 1.094 1.093 1.0945 1.092 1.0929 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 115.6074 118.5868 114.3362 102.7217 98.3437 104.6277 124.0071 125.489 123.4081 121.2211 109.2786 129.4883 101.7423 102.0995 119.751 119.2515 120.9975 123.7958 119.8565 116.3452 107.1922 108.8053 107.1684 111.6719 112.2888 109.5312 109.7753 104.287 109.2023 112.1635 112.2915 108.7887 110.534 123.1095 126.3488 119.1521 120.62 120.222 119.1783 119.8793 120.9416 120.4615 119.3247 120.2067 120.4673 119.3316 120.1993 110.6479 109.1012 111.0478 108.5199 109.0399 108.4197 109.042 111.0226 110.7494 108.5234 108.3679 109.0679 119.7344 120.1103 120.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 68.1823 -62.5225 -169.6664 -14.544 114.3302 -143.3911 -175.2002 61.7233 -43.8402 9.942 -170.6567 -157.0736 -36.1615 82.188 102.157 -137.4954 -21.3513 179.0019 0.148 151.0054 -29.0024 -30.3964 149.5958 -0.221 178.8249 -178.9511 0.0948 179.3878 -0.0328 -179.5387 -0.0939 0.1852 -178.8226 179.0622 -1.8213 -0.9299 178.1866 -179.8192 -0.1485 0.173 179.8437 62.3831 -178.2953 -58.8523 -56.698 62.6237 -177.9333 179.8194 -60.859 58.584 176.1486 -64.3336 56.9892 60.705 -179.7773 -58.4544 -62.1736 57.3441 178.667 0.9994 -179.9733 -178.1207 0.9066 0.524 -179.9573 -179.1431 0.3756 -0.3188 179.4217 -179.3375 0.4029 -0.4533 179.8064 -179.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0354108791 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7397,-.5535,-2.4434;2.1593,.1235,-.7074;1.3673,1.4942,-.2645;1.905,-.8035,.558;3.6478,.642,-.5858;-1.9246,.966,.1459;-.7128,.4584,-.127;-.5719,2.6667,.2336;-3.0689,.1404,.1396;.0434,1.5162,-.0587;1.4149,-2.1593,.493;4.2797,1.0286,.6596;-1.82,2.2835,.354;-4.199,.5101,.8579;-3.047,-1.0425,-.5893;-5.3195,-.306,.828;-4.1695,-1.8555,-.5961;.6562,-2.4547,1.7592;5.1525,-.0836,1.1828;-5.3096,-1.4915,.1067;.7756,-2.2794,-.3821;2.2715,-2.8252,.3783;4.8737,1.9083,.4154;3.5354,1.3307,1.3983;-2.6614,2.9208,.5742;-4.2128,1.4156,1.4501;-2.1667,-1.3246,-1.1502;-.2122,-1.804,1.8632;.3007,-3.4851,1.7262;1.2839,-2.3478,2.6443;5.6887,.272,2.0637;4.5706,-.9568,1.4779;5.8934,-.3907,.444;-6.1999,-.0146,1.3854;-4.1507,-2.7775,-1.1623;-6.1844,-2.1281,.0937; 0.000000 1.909952 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3.670034 6.137020 4.677335 2.162913 5.392406 5.831949 0.000000 3.501651 3.129909 4.416262 2.072973 4.030090 5.464961 4.238856 6.115743 5.873373 4.783065 1.091659 4.684798 6.423074 7.077577 5.401268 7.774532 6.289441 2.172434 4.540346 7.432254 1.781255 0.000000 4.947948 3.435042 3.525765 4.019823 2.041051 6.798842 5.732290 5.398895 8.090548 4.786344 5.461191 1.089763 6.609979 9.071950 8.544061 10.342514 9.881432 6.128440 2.171091 10.711013 6.009034 5.715783 0.000000 4.647013 2.760388 2.636050 2.797531 2.105749 5.476573 4.442556 4.379426 6.687815 3.661593 4.220730 1.090965 5.424979 7.599576 7.194095 8.835141 8.485310 4.624938 2.173579 9.233071 4.809365 4.711815 1.773027 0.000000 6.453486 5.790817 4.387860 6.039985 6.841894 2.137457 3.243067 2.146672 2.850044 3.136233 6.428511 7.146001 1.078012 2.908203 4.133886 4.214398 5.134724 6.565983 8.367564 5.172301 5.891322 7.456651 7.501167 6.344776 0.000000 7.579535 6.919696 5.838775 6.647887 8.156140 2.672013 3.952449 4.054720 2.159132 4.518349 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4.795145 6.357096 6.716722 5.778781 7.417631 6.574106 1.093010 4.481127 7.355820 3.071996 2.519916 5.870481 4.397413 7.278849 7.055317 5.409239 1.779773 1.774064 0.000000 6.145040 4.511357 5.009000 4.194550 3.388684 7.793857 6.673615 6.886933 8.874282 6.085653 5.341937 2.135595 7.881616 9.788217 9.214119 10.925537 10.409860 5.576408 1.094517 11.212306 6.236718 5.405399 2.502522 2.514397 8.806092 9.740233 8.699229 5.824792 6.547004 4.902023 0.000000 4.918023 3.423607 4.348564 2.780474 2.741968 6.879445 5.644956 6.402305 7.814792 5.343902 3.724461 2.158713 7.242607 8.842107 7.939666 9.875803 9.073890 4.093300 1.092024 9.983808 4.677134 3.661166 3.077294 2.512915 8.251790 8.973514 7.337793 4.555676 5.001456 3.487146 1.774801 0.000000 5.186972 3.976236 4.931979 4.001890 2.679788 7.967802 6.701530 7.134577 9.039926 6.163721 5.081089 2.155929 8.164397 10.132977 9.174236 11.241781 10.385163 5.736787 1.092851 11.360205 5.895575 4.877723 2.513412 3.077666 9.167864 10.229866 8.482030 6.195585 6.628061 5.225497 1.773737 1.779492 0.000000 9.119425 8.740083 7.932605 8.283270 10.123679 4.579779 5.742732 6.377852 3.385682 6.624445 7.817047 10.457326 5.087475 2.143551 3.876996 1.084063 3.397525 7.356242 11.256240 2.154574 7.156730 8.759380 11.147025 9.611322 4.712160 2.469301 4.959106 6.488505 7.256573 8.217722 11.697021 10.724546 12.118369 0.000000 6.801698 7.161636 7.146632 6.720975 8.736856 4.573305 4.907545 6.706266 3.385192 6.176567 5.733512 9.525702 5.789777 3.877069 2.143160 3.397497 1.084109 5.761133 10.088218 2.154784 4.811901 6.293465 10.378383 9.036441 6.124151 4.960132 2.480005 5.478504 5.313569 6.828341 10.832513 9.384104 10.675218 4.296880 0.000000 8.818531 8.846673 8.461483 8.319599 10.372729 5.288662 6.109748 7.423792 3.864135 7.273652 7.482190 10.941690 6.234018 3.401177 3.401233 2.153516 2.154238 7.144773 11.580113 1.084018 6.689506 8.216399 11.752469 10.258298 6.181206 4.295468 4.301589 6.568330 6.736352 8.122599 12.173982 10.904539 12.316316 2.484050 2.484953 0.000000 C12H16N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9759,.4916,2.4636;2.2473,-.0114,.6137;1.4696,-1.3945,.1245;1.8562,1.034,-.5273;3.733,-.4473,.2657;-1.9105,-1.0983,-.1006;-.7015,-.4883,.088;-.4298,-2.7169,-.2115;-3.1252,-.3545,-.072;.1272,-1.5067,.0092;1.0301,2.2341,-.3377;4.1866,-.7707,-1.103;-1.7194,-2.4219,-.2731;-4.2206,-.7883,-.8202;-3.1994,.8003,.7074;-5.4084,-.0625,-.7677;-4.3886,1.5241,.7372;.451,2.5943,-1.6841;4.9625,.3941,-1.673;-5.4964,1.0948,.0059;.2502,2.0122,.3893;1.6831,3.0161,.0547;4.8083,-1.657,-.9779;3.3221,-1.0314,-1.7153;-2.5279,-3.1193,-.4216;-4.1472,-1.6695,-1.4461;-2.3397,1.1188,1.2825;-.1944,1.7934,-2.0526;-.1475,3.5047,-1.5845;1.2423,2.7794,-2.415;5.3508,.1166,-2.658;4.3235,1.2723,-1.7868;5.8078,.6486,-1.0288;-6.2612,-.3971,-1.3475;-4.4488,2.4221,1.3415;-6.4207,1.6604,.0352; 0.5535697 0.1569524 0.1479904 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= 565 565 565 565 565 MxSgAt= 36 MxSgA2= 36. 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= 552 RedAO= T EigKep= 1.89D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 567 567 567 567 567 MxSgAt= 36 MxSgA2= 36. 1 -1.76609907e+00 9.33564547e-01 -2.25180761e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002332858 -0.005448270 -0.014753353 0.002550868 0.002356762 0.001119674 0.010171802 0.003631775 0.001137980 0.002436282 0.004345950 0.004079433 0.000816532 -0.000212836 -0.005300764 -0.010618979 -0.001636014 0.001286023 0.007759733 -0.016159287 -0.003207974 0.007550420 0.014208401 0.001311300 -0.003165193 -0.001894987 0.000068422 0.003175313 0.002743383 -0.000008632 -0.003620125 -0.011380514 -0.000087924 0.005942907 0.005304669 0.009670460 -0.012964841 0.009766393 0.003556521 -0.001337615 0.004255028 0.003496331 0.003429314 -0.002853692 -0.003376801 -0.004032536 0.001600719 0.002594967 -0.000037359 -0.004218346 -0.002482675 -0.002037307 -0.000559517 0.002901932 0.002139989 -0.002803640 0.001623335 -0.004104606 -0.002909559 -0.000253731 -0.000476925 0.001613879 -0.000253692 0.002111607 0.000210849 -0.000023303 0.000296786 0.000841164 -0.001544025 -0.002806589 -0.000770147 -0.001304758 -0.000088182 -0.000317130 -0.000276573 0.000726675 0.000724843 0.000313126 0.000911036 0.000837308 0.000210004 -0.000789092 0.001860792 -0.000602492 -0.000679277 -0.002566581 -0.000401062 0.001981972 0.001027241 0.000924226 0.001130042 0.001165441 0.002143220 -0.002148841 -0.000995911 -0.000480263 0.000546040 0.000110144 -0.002148934 -0.001232542 0.000294572 0.000872536 0.000003334 -0.001274664 -0.000856546 -0.001207785 -0.000898217 0.000054013 0.016159287 0.004306574 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1596.78755942979 -1596.78756151916 -0.000002089369 -1596.78756139772 0.000000121441 -1596.78756158632 -0.000000188607 -1596.78756158732 -0.000000000996 -1596.78756158743 -0.000000000111 -1596.78756158765 -0.000000000220 -1596.78756158762 0.000000000028 -1596.78756158766 -0.000000000036 -1596.78756159 9 1.592206739682e+03 -7.562721689276e+03 2.471905587268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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) PT112967.500S 2024-01-15T16:28:43.000 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 29 30 31 32 33 34 35 36 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.178506 -0.120254 -0.190370 -0.131078 0.075579 0.013823 0.108487 -0.283530 -0.277625 0.200072 -0.196999 -0.298702 0.032094 0.248898 0.238798 -0.514193 -0.550609 -0.411039 -0.453341 -0.105003 0.202609 0.194931 0.194479 0.201094 0.182360 0.159891 0.187082 0.163755 0.166913 0.159682 0.162316 0.161438 0.166505 0.164864 0.163781 0.161798 -0.00000 -88.81762 -77.21742 -19.18787 -19.16520 -19.16383 -14.42172 -14.35179 -14.32595 -10.30071 -10.25635 -10.23762 -10.23430 -10.23190 -10.19021 -10.18754 -10.18600 -10.18530 -10.18237 -10.16128 -10.16125 -7.90564 -6.69697 -5.87026 -5.86223 -5.86198 -4.85954 -4.85898 -4.85713 -1.13182 -1.09933 -1.06526 -1.04605 -0.93475 -0.88253 -0.84831 -0.79309 -0.76644 -0.76475 -0.75903 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1.00060 1.00981 1.02089 1.02894 1.03537 1.03919 1.04586 1.05165 1.06204 1.07622 1.07630 1.08280 1.09182 1.11230 1.12320 1.13154 1.13462 1.15520 1.17219 1.17767 1.18029 1.20856 1.22926 1.24079 1.24877 1.26060 1.26701 1.28159 1.28579 1.30002 1.31196 1.32294 1.32829 1.34032 1.36182 1.38188 1.38596 1.39556 1.41010 1.44374 1.46123 1.46903 1.47933 1.49551 1.50373 1.50931 1.51471 1.53777 1.54721 1.55062 1.56115 1.56379 1.56761 1.57087 1.58477 1.59355 1.60078 1.60868 1.61558 1.62372 1.63522 1.64159 1.64881 1.65455 1.66549 1.67101 1.68066 1.68324 1.68891 1.71120 1.72574 1.73588 1.73819 1.74523 1.75452 1.76192 1.77106 1.77996 1.78835 1.79228 1.80785 1.81622 1.81972 1.83359 1.83785 1.84471 1.85537 1.85833 1.86682 1.87865 1.88109 1.90334 1.92267 1.92434 1.93272 1.94999 1.96201 1.97267 1.98163 1.99399 2.01473 2.02025 2.02379 2.03120 2.04503 2.06762 2.07678 2.08176 2.10720 2.11237 2.12765 2.14203 2.18008 2.19066 2.21201 2.25541 2.25888 2.28439 2.29901 2.31624 2.32262 2.32950 2.34160 2.36724 2.39005 2.39609 2.41097 2.41208 2.43360 2.46774 2.48521 2.48765 2.49093 2.49681 2.50121 2.50827 2.53666 2.57718 2.58211 2.58314 2.60267 2.61431 2.62219 2.62895 2.63858 2.65594 2.66067 2.66350 2.67182 2.67827 2.68478 2.70573 2.72181 2.72259 2.73455 2.75643 2.76297 2.77382 2.77922 2.78559 2.79970 2.80912 2.80974 2.82124 2.83340 2.83756 2.83969 2.84394 2.85177 2.86760 2.87555 2.88356 2.90796 2.91292 2.91813 2.92231 2.93070 2.93814 2.94586 2.95081 2.96864 2.98565 3.05303 3.08092 3.08326 3.10283 3.12166 3.14745 3.16091 3.17470 3.21128 3.21560 3.27135 3.28473 3.34109 3.34870 3.36459 3.44241 3.46502 3.47876 3.49750 3.52503 3.58622 3.62258 3.65445 3.72401 3.80822 3.81571 3.81983 3.82536 3.82838 3.83472 3.83752 3.90395 3.94138 3.94740 3.98744 3.98803 4.02077 4.03677 4.05054 4.14668 4.16216 4.19983 4.22479 4.23792 4.49656 4.64671 4.80539 4.83980 5.02839 5.05219 5.09230 5.11168 5.14244 5.18507 5.20735 5.41760 5.43110 5.50633 5.74381 7.22834 7.98487 13.94432 13.99482 14.03840 17.36208 17.39356 17.50083 23.62591 23.84416 23.85234 23.87500 23.93294 23.95194 23.95715 23.97489 23.99172 24.06482 24.09123 24.18773 35.48342 35.54777 35.70160 49.89515 49.91894 49.94633 163.34413 189.18414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.179758 -0.073538 -0.190156 -0.145979 0.026453 0.202718 -0.088097 -0.286139 -0.507358 0.202799 -0.191617 -0.258573 0.053502 0.187324 0.434349 -0.495529 -0.487171 -0.447970 -0.487900 -0.102428 0.199778 0.202754 0.199604 0.207548 0.187885 0.162483 0.180198 0.166424 0.169797 0.162401 0.164820 0.163891 0.169012 0.167442 0.166475 0.164559 -0.00000 -2.19369157e+00 9.75647492e-01 -2.34485796e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5758 2.4798 -5.9600 8.5300 -103.1404 -129.0070 -139.5104 3.7900 -12.6292 3.6005 20.7455 -5.1211 -15.6245 3.7900 -12.6292 3.6005 -53.4604 42.6782 -33.8745 -20.4519 -16.1286 -87.0043 0.3043 -4.6724 -6.9675 -17.9342 -6666.2307 -1662.3404 -1170.7461 -142.2883 -81.3111 60.2757 1.9578 -83.7404 5.4592 -1409.7367 -1480.1854 -459.7806 110.3408 -22.6369 -3.9326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1596.7875616 2.477E-9 2.757E-6 16.4728466,-3.7822454,-12.6906012,-0.9340451,8.0043745,2.9385278 C01 [X(C12H16N3O3P1S1)] -2.0167815 -0.9984782 2.489611 -0.000002837 -0.000003415 0.000000502 0.000003599 -0.000005231 -0.000004022 -0.000007514 -0.000000308 0.000004472 -0.000001575 0.000001214 -0.000001977 0.000002101 -0.000007038 -0.000003680 0.000003021 -0.000002820 0.000006728 -0.000005326 0.000003168 -0.000006626 -0.000001576 0.000001914 -0.000007134 -0.000000970 0.000000006 -0.000002201 0.000010312 -0.000000198 0.000005654 0.000001319 -0.000000995 -0.000001198 -0.000000679 0.000003959 0.000000594 0.000003120 0.000001880 -0.000007532 -0.000000632 0.000001956 0.000000365 0.000000022 -0.000000546 0.000001067 -0.000000141 0.000002624 0.000001083 -0.000000723 0.000001048 0.000001593 0.000000012 -0.000000687 0.000003528 0.000002481 -0.000002496 0.000000092 -0.000000328 0.000001919 0.000001967 -0.000001801 -0.000001473 0.000002081 -0.000000613 -0.000000896 0.000002589 0.000000815 -0.000001943 -0.000002984 0.000001390 -0.000000838 -0.000001841 0.000001039 0.000000332 -0.000000675 0.000000975 0.000002400 -0.000001606 -0.000000262 -0.000000239 0.000001353 -0.000000192 0.000001728 0.000000932 -0.000001487 0.000001090 0.000002585 -0.000000691 0.000001077 0.000001539 0.000000123 -0.000000343 -0.000001371 -0.000000666 -0.000000342 -0.000000696 -0.000000367 -0.000001588 -0.000001081 0.000000037 0.000002846 0.000000370 -0.000001139 0.000000050 0.000003086 -0.000000847 0.000002184 0.000002443 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.961,-.5166,-2.5998;2.2787,.0957,-.7907;1.4309,1.4475,-.3313;2.0103,-.9143,.4157;3.7452,.6455,-.5344;-1.908,.9411,.0672;-.6697,.4034,-.1492;-.5374,2.6573,.0312;-3.0693,.1185,.1315;.0904,1.4767,-.158;1.2603,-2.1742,.3225;4.2355,1.0666,.7944;-1.8,2.2815,.1676;-4.1577,.5164,.9093;-3.0989,-1.0766,-.588;-5.2945,-.2878,.9475;-4.2363,-1.8776,-.5272;.7668,-2.5034,1.7104;5.1133,-.0142,1.3816;-5.3374,-1.4858,.2345;.4358,-2.0411,-.3765;1.947,-2.9303,-.0629;4.7893,1.9845,.5982;3.3831,1.3004,1.4339;-2.6468,2.9307,.3211;-4.117,1.431,1.4886;-2.2457,-1.3663,-1.1874;.0853,-1.7291,2.0706;.228,-3.4551,1.6824;1.6003,-2.5989,2.411;5.5248,.3375,2.3329;4.5412,-.9258,1.567;5.9447,-.2447,.7109;-6.1417,.0188,1.5504;-4.2617,-2.807,-1.0847;-6.2215,-2.1118,.2758; Gaussian 16 GINC-HAMILTON11 APULGAR Optimization Triazophos CONF46 octanol EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.961,-.5166,-2.5998;2.2787,.0957,-.7907;1.4309,1.4475,-.3313;2.0103,-.9143,.4157;3.7452,.6455,-.5344;-1.908,.9411,.0672;-.6697,.4034,-.1492;-.5374,2.6573,.0312;-3.0693,.1185,.1315;.0904,1.4767,-.158;1.2603,-2.1742,.3225;4.2355,1.0666,.7944;-1.8,2.2815,.1676;-4.1577,.5164,.9093;-3.0989,-1.0766,-.588;-5.2945,-.2878,.9475;-4.2363,-1.8776,-.5272;.7668,-2.5034,1.7104;5.1133,-.0142,1.3816;-5.3374,-1.4858,.2345;.4358,-2.0411,-.3765;1.947,-2.9303,-.0629;4.7893,1.9845,.5982;3.3831,1.3004,1.4339;-2.6468,2.9307,.3211;-4.117,1.431,1.4886;-2.2457,-1.3663,-1.1874;.0853,-1.7291,2.0706;.228,-3.4551,1.6824;1.6003,-2.5989,2.411;5.5248,.3375,2.3329;4.5412,-.9258,1.567;5.9447,-.2447,.7109;-6.1417,.0188,1.5504;-4.2617,-2.807,-1.0847;-6.2215,-2.1118,.2758; Optimization Triazophos CONF46 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF46/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9362 1.6604 1.5961 1.587 1.352 1.4692 1.4777 1.3673 1.4246 1.3485 1.3153 1.3505 1.3243 1.3957 1.3953 1.5093 1.0891 1.0917 1.5111 1.0898 1.091 1.078 1.393 1.0834 1.3924 1.0822 1.3948 1.0841 1.3951 1.0841 1.0926 1.094 1.093 1.0945 1.092 1.0929 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 115.6074 118.5868 114.3362 102.7217 98.3437 104.6277 124.0071 125.489 123.4081 121.2211 109.2786 129.4883 101.7423 102.0995 119.751 119.2515 120.9975 123.7958 119.8565 116.3452 107.1922 108.8053 107.1684 111.6719 112.2888 109.5312 109.7753 104.287 109.2023 112.1635 112.2915 108.7887 110.534 123.1095 126.3488 119.1521 120.62 120.222 119.1783 119.8793 120.9416 120.4615 119.3247 120.2067 120.4673 119.3316 120.1993 110.6479 109.1012 111.0478 108.5199 109.0399 108.4197 109.042 111.0226 110.7494 108.5234 108.3679 109.0679 119.7344 120.1103 120.1548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 68.1823 -62.5225 -169.6664 -14.544 114.3302 -143.3911 -175.2002 61.7233 -43.8402 9.942 -170.6567 -157.0736 -36.1615 82.188 102.157 -137.4954 -21.3513 179.0019 0.148 151.0054 -29.0024 -30.3964 149.5958 -0.221 178.8249 -178.9511 0.0948 179.3878 -0.0328 -179.5387 -0.0939 0.1852 -178.8226 179.0622 -1.8213 -0.9299 178.1866 -179.8192 -0.1485 0.173 179.8437 62.3831 -178.2953 -58.8523 -56.698 62.6237 -177.9333 179.8194 -60.859 58.584 176.1486 -64.3336 56.9892 60.705 -179.7773 -58.4544 -62.1736 57.3441 178.667 0.9994 -179.9733 -178.1207 0.9066 0.524 -179.9573 -179.1431 0.3756 -0.3188 179.4217 -179.3375 0.4029 -0.4533 179.8064 -179.9678 0.2919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00205 0.00270 0.00290 0.00298 0.00444 0.00633 0.00788 0.00980 0.01689 0.01721 0.01817 0.01836 0.02244 0.02296 0.02396 0.02456 0.02693 0.02886 0.02913 0.04297 0.04312 0.04428 0.04442 0.04445 0.04460 0.04493 0.05292 0.06043 0.06200 0.06325 0.09269 0.09352 0.10502 0.10825 0.11338 0.11536 0.11621 0.11917 0.12178 0.12196 0.12287 0.12405 0.12430 0.12711 0.12977 0.13048 0.13785 0.13816 0.15074 0.16466 0.16474 0.16742 0.17758 0.18099 0.18830 0.19383 0.19742 0.20544 0.22648 0.23168 0.24036 0.24660 0.25357 0.25588 0.27138 0.27676 0.28442 0.31033 0.31358 0.31596 0.31990 0.33089 0.33447 0.33459 0.33545 0.33595 0.33726 0.33795 0.34299 0.34327 0.34972 0.35113 0.35614 0.35630 0.35853 0.36022 0.36275 0.37143 0.37615 0.37752 0.39768 0.41288 0.41459 0.43262 0.44374 0.46563 0.47060 0.48951 0.50215 0.51171 0.55960 Angle between quadratic step and forces= 67.28 degrees. 1 2 0.00091067 0.00000050 0.00000022 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.65885 3.13776 3.01623 2.99896 2.55486 2.77643 2.79240 2.58375 2.69203 2.54831 2.48553 2.55201 2.50258 2.63745 2.63668 2.85214 2.05813 2.06294 2.85564 2.05935 2.06163 2.03715 2.63239 2.04725 2.63133 2.04508 2.63581 2.04858 2.63634 2.04867 2.06470 2.06745 2.06549 2.06834 2.06363 2.06519 2.04850 2.01773 2.06973 1.99554 1.79283 1.71642 1.82610 2.16433 2.19020 2.15388 2.11571 1.90727 2.26000 1.77574 1.78197 2.09005 2.08133 2.11180 2.16064 2.09189 2.03061 1.87086 1.89901 1.87044 1.94904 1.95981 1.91168 1.91594 1.82015 1.90594 1.95762 1.95986 1.89872 1.92918 2.14867 2.20520 2.07960 2.10522 2.09827 2.08005 2.09229 2.11083 2.10245 2.08261 2.09800 2.10255 2.08273 2.09787 1.93117 1.90418 1.93815 1.89403 1.90311 1.89228 1.90314 1.93771 1.93294 1.89409 1.89138 1.90359 2.08976 2.09632 2.09710 1.19001 -1.09122 -2.96124 -0.25384 1.99544 -2.50265 -3.05782 1.07727 -0.76516 0.17352 -2.97852 -2.74145 -0.63114 1.43445 1.78298 -2.39975 -0.37265 3.12417 0.00258 2.63554 -0.50619 -0.53052 2.61094 -0.00386 3.12108 -3.12329 0.00166 3.13091 -0.00057 -3.13354 -0.00164 0.00323 -3.12104 3.12523 -0.03179 -0.01623 3.10994 -3.13844 -0.00259 0.00302 3.13886 1.08879 -3.11184 -1.02717 -0.98957 1.09299 -3.10552 3.13844 -1.06219 1.02248 3.07437 -1.12283 0.99465 1.05950 -3.13771 -1.02022 -1.08513 1.00084 3.11833 0.01744 -3.14113 -3.10879 0.01582 0.00915 -3.14085 -3.12664 0.00656 -0.00556 3.13150 -3.13003 0.00703 -0.00791 3.13821 -3.14103 0.00509 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00064 -0.00058 -0.00060 0.00031 0.00027 0.00028 -0.00030 -0.00032 -0.00030 0.00127 0.00132 -0.00083 -0.00087 -0.00083 0.00019 0.00019 0.00021 -0.00008 0.00004 -0.00005 -0.00004 -0.00019 -0.00019 -0.00002 0.00002 0.00011 0.00016 0.00001 -0.00005 -0.00001 0.00004 -0.00001 -0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00008 -0.00009 -0.00008 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00005 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00064 -0.00058 -0.00060 0.00031 0.00027 0.00028 -0.00030 -0.00032 -0.00030 0.00127 0.00132 -0.00083 -0.00087 -0.00083 0.00019 0.00019 0.00021 -0.00008 0.00004 -0.00005 -0.00004 -0.00019 -0.00019 -0.00002 0.00002 0.00011 0.00016 0.00001 -0.00005 -0.00001 0.00004 -0.00001 -0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00008 -0.00009 -0.00008 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00005 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 3.65885 3.13778 3.01623 2.99895 2.55484 2.77642 2.79242 2.58373 2.69203 2.54831 2.48554 2.55202 2.50258 2.63745 2.63668 2.85214 2.05814 2.06294 2.85565 2.05935 2.06162 2.03715 2.63239 2.04725 2.63133 2.04508 2.63581 2.04858 2.63634 2.04867 2.06470 2.06745 2.06549 2.06834 2.06363 2.06519 2.04850 2.01773 2.06970 1.99558 1.79282 1.71642 1.82611 2.16432 2.19016 2.15388 2.11571 1.90727 2.25999 1.77575 1.78197 2.09004 2.08134 2.11181 2.16063 2.09191 2.03060 1.87083 1.89900 1.87048 1.94903 1.95981 1.91169 1.91592 1.82015 1.90594 1.95763 1.95985 1.89873 1.92918 2.14866 2.20521 2.07960 2.10520 2.09828 2.08005 2.09229 2.11084 2.10244 2.08262 2.09800 2.10255 2.08273 2.09787 1.93116 1.90417 1.93816 1.89403 1.90311 1.89229 1.90315 1.93769 1.93294 1.89409 1.89139 1.90360 2.08976 2.09632 2.09709 1.18937 -1.09181 -2.96183 -0.25353 1.99571 -2.50237 -3.05812 1.07696 -0.76546 0.17479 -2.97720 -2.74228 -0.63201 1.43362 1.78316 -2.39956 -0.37244 3.12409 0.00262 2.63549 -0.50622 -0.53071 2.61075 -0.00388 3.12111 -3.12317 0.00181 3.13091 -0.00062 -3.13356 -0.00160 0.00322 -3.12109 3.12522 -0.03179 -0.01624 3.10994 -3.13843 -0.00260 0.00303 3.13887 1.08871 -3.11193 -1.02725 -0.98961 1.09293 -3.10557 3.13839 -1.06225 1.02243 3.07443 -1.12278 0.99470 1.05956 -3.13765 -1.02017 -1.08509 1.00088 3.11836 0.01745 -3.14112 -3.10879 0.01582 0.00914 -3.14085 -3.12664 0.00656 -0.00556 3.13150 -3.13003 0.00703 -0.00791 3.13821 -3.14104 0.00509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.003163 0.000911 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.457578e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1901.8601149196 36 36 36 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 -0.0354426550 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.936182 0.000000 3.047098 1.660431 0.000000 3.042009 1.596118 2.543988 0.000000 2.966436 1.586980 2.457700 2.519018 0.000000 4.920078 4.356502 3.400546 4.349369 5.692790 0.000000 3.711103 3.033013 2.352877 3.039371 4.438267 1.367259 0.000000 4.820621 3.894579 2.338687 4.403975 4.765305 2.196604 2.265008 0.000000 5.759072 5.426956 4.715118 5.191317 6.867181 1.424558 2.432684 3.586884 0.000000 3.665341 2.663820 1.351972 3.119636 3.766950 2.081186 1.315286 1.350467 3.451426 0.000000 3.431957 2.725626 3.684242 1.469224 3.854827 4.450695 3.254456 5.163368 4.902928 3.863820 0.000000 4.381880 2.698959 3.046016 3.003188 1.477675 6.187697 5.039018 5.088602 7.395875 4.272860 4.424685 0.000000 5.443635 4.725620 3.373892 4.979241 5.823925 1.348505 2.214801 1.324308 2.508201 2.080215 5.407678 6.188380 0.000000 7.128743 6.670367 5.799882 6.350934 8.034685 2.439368 3.646807 4.296592 1.395676 4.484178 6.077688 8.412016 3.037208 0.000000 5.473876 5.507636 5.191946 5.209409 7.057625 2.432828 2.878167 4.570167 1.395271 4.108052 4.586593 7.765220 3.679002 2.429087 0.000000 8.079459 7.779553 7.062419 7.350862 9.207749 3.708545 4.803030 5.669440 2.404682 5.773469 6.849428 9.627001 4.406948 1.393001 2.792957 0.000000 6.674866 6.812351 6.573555 6.390352 8.370752 3.703933 4.250406 5.878630 2.404172 5.487065 5.569774 9.065674 4.869952 2.792969 1.392440 2.412884 0.000000 4.893907 3.911040 4.496554 2.397382 4.881059 4.660376 3.737756 5.581498 4.907469 4.448565 1.509286 5.061199 5.644798 5.831941 4.718316 6.498502 5.516281 0.000000 5.103027 3.572930 4.316324 3.372161 2.445004 7.206842 5.996719 6.394618 8.278581 5.461010 4.542304 1.511142 7.384926 9.298124 8.511644 10.420393 9.722623 5.019483 0.000000 7.889223 7.845883 7.398337 7.372152 9.360970 4.204645 5.050156 6.344044 2.780117 6.196171 6.634141 9.923217 5.168284 2.419910 2.419735 1.394811 1.395089 6.362040 10.615954 0.000000 3.097305 2.852014 3.628059 2.091991 4.265548 3.818870 2.692430 4.815430 4.148195 3.541493 1.089117 5.046503 4.896907 5.412374 3.670034 6.137020 4.677335 2.162913 5.392406 5.831949 0.000000 3.501651 3.129909 4.416262 2.072973 4.030090 5.464961 4.238856 6.115743 5.873373 4.783065 1.091659 4.684798 6.423074 7.077577 5.401268 7.774532 6.289441 2.172434 4.540346 7.432254 1.781255 0.000000 4.947948 3.435042 3.525765 4.019823 2.041051 6.798842 5.732290 5.398895 8.090548 4.786344 5.461191 1.089763 6.609979 9.071950 8.544061 10.342514 9.881432 6.128440 2.171091 10.711013 6.009034 5.715783 0.000000 4.647013 2.760388 2.636050 2.797531 2.105749 5.476573 4.442556 4.379426 6.687815 3.661593 4.220730 1.090965 5.424979 7.599576 7.194095 8.835141 8.485310 4.624938 2.173579 9.233071 4.809365 4.711815 1.773027 0.000000 6.453486 5.790817 4.387860 6.039985 6.841894 2.137457 3.243067 2.146672 2.850044 3.136233 6.428511 7.146001 1.078012 2.908203 4.133886 4.214398 5.134724 6.565983 8.367564 5.172301 5.891322 7.456651 7.501167 6.344776 0.000000 7.579535 6.919696 5.838775 6.647887 8.156140 2.672013 3.952449 4.054720 2.159132 4.518349 6.578147 8.389201 2.799436 1.083359 3.411213 2.152523 3.876066 6.275318 9.343290 3.401439 6.021711 7.628846 8.967734 7.501412 2.402833 0.000000 4.518070 4.771287 4.708293 4.570348 6.353310 2.648075 2.587158 4.537907 2.149982 3.820983 3.901918 7.200931 3.916808 3.405342 1.082211 3.875076 2.158627 4.331943 7.910926 3.405159 2.881569 4.614096 7.994215 6.757694 4.571709 4.299670 0.000000 5.176979 4.040827 4.203721 2.666150 5.081323 3.888059 3.169432 4.877267 4.138313 3.904438 2.152829 5.164268 4.822965 4.939007 4.199224 5.681624 5.044451 1.092590 5.356882 5.730288 2.491686 3.075822 6.171436 4.523193 5.677961 5.289972 4.022467 0.000000 5.474921 4.788518 5.434868 3.352135 5.839489 5.147611 4.364454 6.377592 5.103759 5.265850 2.134380 6.106968 6.270250 5.966950 4.677673 6.408573 5.224984 1.094048 5.982967 6.078503 2.506296 2.505304 7.181226 5.712396 7.134146 6.541386 4.326471 1.774840 0.000000 5.438131 4.239288 4.891015 2.643266 4.878662 5.507524 4.552026 6.153074 5.863935 5.048772 2.158138 4.795145 6.357096 6.716722 5.778781 7.417631 6.574106 1.093010 4.481127 7.355820 3.071996 2.519916 5.870481 4.397413 7.278849 7.055317 5.409239 1.779773 1.774064 0.000000 6.145040 4.511357 5.009000 4.194550 3.388684 7.793857 6.673615 6.886933 8.874282 6.085653 5.341937 2.135595 7.881616 9.788217 9.214119 10.925537 10.409860 5.576408 1.094517 11.212306 6.236718 5.405399 2.502522 2.514397 8.806092 9.740233 8.699229 5.824792 6.547004 4.902023 0.000000 4.918023 3.423607 4.348564 2.780474 2.741968 6.879445 5.644956 6.402305 7.814792 5.343902 3.724461 2.158713 7.242607 8.842107 7.939666 9.875803 9.073890 4.093300 1.092024 9.983808 4.677134 3.661166 3.077294 2.512915 8.251790 8.973514 7.337793 4.555676 5.001456 3.487146 1.774801 0.000000 5.186972 3.976236 4.931979 4.001890 2.679788 7.967802 6.701530 7.134577 9.039926 6.163721 5.081089 2.155929 8.164397 10.132977 9.174236 11.241781 10.385163 5.736787 1.092851 11.360205 5.895575 4.877723 2.513412 3.077666 9.167864 10.229866 8.482030 6.195585 6.628061 5.225497 1.773737 1.779492 0.000000 9.119425 8.740083 7.932605 8.283270 10.123679 4.579779 5.742732 6.377852 3.385682 6.624445 7.817047 10.457326 5.087475 2.143551 3.876996 1.084063 3.397525 7.356242 11.256240 2.154574 7.156730 8.759380 11.147025 9.611322 4.712160 2.469301 4.959106 6.488505 7.256573 8.217722 11.697021 10.724546 12.118369 0.000000 6.801698 7.161636 7.146632 6.720975 8.736856 4.573305 4.907545 6.706266 3.385192 6.176567 5.733512 9.525702 5.789777 3.877069 2.143160 3.397497 1.084109 5.761133 10.088218 2.154784 4.811901 6.293465 10.378383 9.036441 6.124151 4.960132 2.480005 5.478504 5.313569 6.828341 10.832513 9.384104 10.675218 4.296880 0.000000 8.818531 8.846673 8.461483 8.319599 10.372729 5.288662 6.109748 7.423792 3.864135 7.273652 7.482190 10.941690 6.234018 3.401177 3.401233 2.153516 2.154238 7.144773 11.580113 1.084018 6.689506 8.216399 11.752469 10.258298 6.181206 4.295468 4.301589 6.568330 6.736352 8.122599 12.173982 10.904539 12.316316 2.484050 2.484953 0.000000 C12H16N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9759,.4916,2.4636;2.2473,-.0114,.6137;1.4696,-1.3945,.1245;1.8562,1.034,-.5273;3.733,-.4473,.2657;-1.9105,-1.0983,-.1006;-.7015,-.4883,.088;-.4298,-2.7169,-.2115;-3.1252,-.3545,-.072;.1272,-1.5067,.0092;1.0301,2.2341,-.3377;4.1866,-.7707,-1.103;-1.7194,-2.4219,-.2731;-4.2206,-.7883,-.8202;-3.1994,.8003,.7074;-5.4084,-.0625,-.7677;-4.3886,1.5241,.7372;.451,2.5943,-1.6841;4.9625,.3941,-1.673;-5.4964,1.0948,.0059;.2502,2.0122,.3893;1.6831,3.0161,.0547;4.8083,-1.657,-.9779;3.3221,-1.0314,-1.7153;-2.5279,-3.1193,-.4216;-4.1472,-1.6695,-1.4461;-2.3397,1.1188,1.2825;-.1944,1.7934,-2.0526;-.1475,3.5047,-1.5845;1.2423,2.7794,-2.415;5.3508,.1166,-2.658;4.3235,1.2723,-1.7868;5.8078,.6486,-1.0288;-6.2612,-.3971,-1.3475;-4.4488,2.4221,1.3415;-6.4207,1.6604,.0352; 0.5535697 0.1569524 0.1479904 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= 552 RedAO= T EigKep= 1.89D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 567 567 567 567 567 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78756158763 -1596.78756159 1 1.592206740112e+03 -7.562721689313e+03 2.471905586875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11156 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 2.36D+02 7.41D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 4.21D+01 1.18D+00. 108 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 4.06D-01 5.52D-02. 108 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 1.83D-03 4.32D-03. 108 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 8.53D-06 2.57D-04. 98 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 1.89D-08 9.98D-06. 36 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 2.93D-11 5.06D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 3.63D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 677 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.918 -27.828 280.799 12.725 30.039 245.381 349.383 -32.039 319.403 13.172 43.741 284.875 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT46011S 2024-01-15T17:00:58.000 -88.81762 -77.21742 -19.18787 -19.16520 -19.16383 -14.42172 -14.35179 -14.32595 -10.30071 -10.25635 -10.23762 -10.23430 -10.23190 -10.19021 -10.18754 -10.18600 -10.18530 -10.18237 -10.16128 -10.16125 -7.90564 -6.69697 -5.87026 -5.86223 -5.86198 -4.85954 -4.85898 -4.85713 -1.13182 -1.09933 -1.06526 -1.04605 -0.93475 -0.88253 -0.84831 -0.79309 -0.76644 -0.76475 -0.75903 -0.73529 -0.68265 -0.66769 -0.64467 -0.63462 -0.61886 -0.61263 -0.57931 -0.56323 -0.54432 -0.53117 -0.50802 -0.50199 -0.49250 -0.48177 -0.47821 -0.46577 -0.45381 -0.44861 -0.43574 -0.43451 -0.43047 -0.42182 -0.40271 -0.39400 -0.38814 -0.38422 -0.38044 -0.37851 -0.37486 -0.36592 -0.35472 -0.34819 -0.34434 -0.33825 -0.32410 -0.31219 -0.30916 -0.28833 -0.27058 -0.25975 -0.25874 -0.24529 -0.04647 -0.02751 -0.00211 0.00455 0.00862 0.01246 0.01819 0.02357 0.02606 0.02938 0.02951 0.03223 0.04102 0.04437 0.04626 0.04768 0.05178 0.05247 0.05785 0.05950 0.06081 0.07035 0.07259 0.07404 0.07659 0.08066 0.08389 0.08927 0.08965 0.09576 0.09963 0.10111 0.10573 0.11036 0.11392 0.11684 0.11844 0.12438 0.12711 0.13029 0.13186 0.13576 0.14188 0.14296 0.14605 0.14902 0.15216 0.15546 0.16017 0.16038 0.16482 0.16576 0.16995 0.17211 0.17776 0.18038 0.18382 0.18900 0.19682 0.19842 0.20005 0.20345 0.20528 0.20616 0.20906 0.21384 0.21703 0.22093 0.22335 0.22448 0.22631 0.22793 0.23057 0.23422 0.23502 0.24022 0.24128 0.24517 0.24739 0.25424 0.25458 0.25655 0.26347 0.26391 0.26800 0.27280 0.27661 0.28058 0.28479 0.28891 0.29170 0.29665 0.29955 0.30581 0.31065 0.31374 0.31983 0.32238 0.32704 0.33094 0.33476 0.33534 0.34351 0.34567 0.34816 0.35249 0.35584 0.35820 0.36854 0.37150 0.37508 0.37969 0.38420 0.38862 0.39651 0.39979 0.41055 0.42044 0.42600 0.43060 0.43950 0.44137 0.44751 0.45527 0.46206 0.47743 0.48451 0.48874 0.50106 0.50948 0.52331 0.52966 0.53813 0.53982 0.54139 0.54597 0.55537 0.56108 0.56383 0.57086 0.57815 0.58415 0.59062 0.59796 0.60793 0.61574 0.62418 0.62678 0.63250 0.63983 0.64569 0.64923 0.65284 0.66314 0.67305 0.67894 0.68232 0.68883 0.69390 0.69703 0.70437 0.70656 0.71614 0.71928 0.72541 0.72760 0.73047 0.74086 0.74815 0.75437 0.76789 0.77930 0.78370 0.79266 0.79894 0.80481 0.81120 0.81916 0.82666 0.83014 0.84028 0.84676 0.85239 0.85626 0.86347 0.87276 0.88597 0.89195 0.89990 0.90137 0.90787 0.91410 0.91895 0.93189 0.93841 0.94943 0.95516 0.96157 0.96668 0.97975 0.98518 1.00060 1.00981 1.02089 1.02894 1.03537 1.03919 1.04586 1.05165 1.06204 1.07622 1.07630 1.08280 1.09182 1.11230 1.12320 1.13154 1.13462 1.15520 1.17219 1.17767 1.18029 1.20856 1.22926 1.24079 1.24877 1.26060 1.26701 1.28159 1.28579 1.30002 1.31196 1.32294 1.32829 1.34032 1.36182 1.38188 1.38596 1.39556 1.41010 1.44374 1.46123 1.46903 1.47933 1.49551 1.50373 1.50931 1.51471 1.53777 1.54721 1.55062 1.56115 1.56379 1.56761 1.57087 1.58477 1.59355 1.60078 1.60868 1.61558 1.62372 1.63522 1.64159 1.64881 1.65455 1.66549 1.67101 1.68066 1.68324 1.68891 1.71120 1.72574 1.73588 1.73819 1.74523 1.75452 1.76192 1.77106 1.77996 1.78835 1.79228 1.80785 1.81622 1.81972 1.83359 1.83785 1.84471 1.85537 1.85833 1.86682 1.87865 1.88109 1.90334 1.92267 1.92434 1.93272 1.94999 1.96201 1.97267 1.98163 1.99399 2.01473 2.02025 2.02379 2.03120 2.04503 2.06762 2.07678 2.08176 2.10720 2.11237 2.12765 2.14203 2.18008 2.19066 2.21201 2.25541 2.25888 2.28439 2.29901 2.31624 2.32262 2.32950 2.34160 2.36724 2.39005 2.39609 2.41097 2.41208 2.43360 2.46774 2.48521 2.48765 2.49093 2.49681 2.50121 2.50827 2.53666 2.57718 2.58211 2.58314 2.60267 2.61431 2.62219 2.62895 2.63858 2.65594 2.66067 2.66350 2.67182 2.67827 2.68478 2.70573 2.72181 2.72259 2.73455 2.75643 2.76297 2.77382 2.77922 2.78559 2.79970 2.80912 2.80974 2.82124 2.83340 2.83756 2.83969 2.84394 2.85177 2.86760 2.87555 2.88356 2.90796 2.91292 2.91813 2.92231 2.93070 2.93814 2.94586 2.95081 2.96864 2.98565 3.05303 3.08092 3.08326 3.10283 3.12166 3.14745 3.16091 3.17470 3.21128 3.21560 3.27135 3.28473 3.34109 3.34870 3.36459 3.44241 3.46502 3.47876 3.49750 3.52503 3.58622 3.62258 3.65445 3.72401 3.80822 3.81571 3.81983 3.82536 3.82838 3.83472 3.83752 3.90395 3.94138 3.94740 3.98744 3.98803 4.02077 4.03677 4.05054 4.14668 4.16216 4.19983 4.22479 4.23792 4.49656 4.64671 4.80539 4.83980 5.02839 5.05219 5.09230 5.11168 5.14244 5.18507 5.20735 5.41760 5.43110 5.50633 5.74381 7.22834 7.98487 13.94432 13.99482 14.03840 17.36208 17.39356 17.50083 23.62591 23.84416 23.85234 23.87500 23.93294 23.95194 23.95715 23.97489 23.99172 24.06482 24.09123 24.18773 35.48342 35.54777 35.70160 49.89515 49.91894 49.94633 163.34413 189.18414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.179758 -0.073538 -0.190156 -0.145979 0.026453 0.202718 -0.088097 -0.286139 -0.507358 0.202799 -0.191617 -0.258573 0.053502 0.187324 0.434349 -0.495529 -0.487171 -0.447970 -0.487900 -0.102428 0.199778 0.202754 0.199604 0.207548 0.187885 0.162483 0.180198 0.166424 0.169797 0.162401 0.164820 0.163891 0.169012 0.167442 0.166475 0.164559 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O N N N C C C C C C C C C C C C -0.179758 -0.073538 -0.190156 -0.145979 0.026453 0.202718 -0.088097 -0.286139 -0.507358 0.202799 0.210914 0.148579 0.241387 0.349807 0.614547 -0.328087 -0.320697 0.050652 0.009822 0.062131 0.00000 -2.19369175e+00 9.75647568e-01 -2.34485801e+00 3.35918379e+02 -2.78277760e+01 2.80799065e+02 1.27253781e+01 3.00389480e+01 2.45380790e+02 -3.4052 -0.0027 -0.0024 -0.0020 7.6254 9.7785 18.1589 24.4814 30.6777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1010 24.1625 30.6567 43.3618 47.5961 62.7530 64.9468 84.8758 101.7798 124.0049 141.1328 161.3209 210.3142 227.7821 250.0142 264.3354 269.5455 306.0439 321.2872 349.8961 354.1623 392.6600 416.9060 432.7261 442.4769 447.2858 481.7463 528.8769 622.7987 626.0978 646.9223 675.3890 702.2628 716.1227 756.1725 764.4333 773.0700 782.0697 821.6830 826.8207 847.1818 852.9726 879.3239 931.9748 954.3242 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15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF46/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triazophos CONF46 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1901.8601149196 36 36 36 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 -0.0354426550 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936182 0.000000 3.047098 1.660431 0.000000 3.042009 1.596118 2.543988 0.000000 2.966436 1.586980 2.457700 2.519018 0.000000 4.920078 4.356502 3.400546 4.349369 5.692790 0.000000 3.711103 3.033013 2.352877 3.039371 4.438267 1.367259 0.000000 4.820621 3.894579 2.338687 4.403975 4.765305 2.196604 2.265008 0.000000 5.759072 5.426956 4.715118 5.191317 6.867181 1.424558 2.432684 3.586884 0.000000 3.665341 2.663820 1.351972 3.119636 3.766950 2.081186 1.315286 1.350467 3.451426 0.000000 3.431957 2.725626 3.684242 1.469224 3.854827 4.450695 3.254456 5.163368 4.902928 3.863820 0.000000 4.381880 2.698959 3.046016 3.003188 1.477675 6.187697 5.039018 5.088602 7.395875 4.272860 4.424685 0.000000 5.443635 4.725620 3.373892 4.979241 5.823925 1.348505 2.214801 1.324308 2.508201 2.080215 5.407678 6.188380 0.000000 7.128743 6.670367 5.799882 6.350934 8.034685 2.439368 3.646807 4.296592 1.395676 4.484178 6.077688 8.412016 3.037208 0.000000 5.473876 5.507636 5.191946 5.209409 7.057625 2.432828 2.878167 4.570167 1.395271 4.108052 4.586593 7.765220 3.679002 2.429087 0.000000 8.079459 7.779553 7.062419 7.350862 9.207749 3.708545 4.803030 5.669440 2.404682 5.773469 6.849428 9.627001 4.406948 1.393001 2.792957 0.000000 6.674866 6.812351 6.573555 6.390352 8.370752 3.703933 4.250406 5.878630 2.404172 5.487065 5.569774 9.065674 4.869952 2.792969 1.392440 2.412884 0.000000 4.893907 3.911040 4.496554 2.397382 4.881059 4.660376 3.737756 5.581498 4.907469 4.448565 1.509286 5.061199 5.644798 5.831941 4.718316 6.498502 5.516281 0.000000 5.103027 3.572930 4.316324 3.372161 2.445004 7.206842 5.996719 6.394618 8.278581 5.461010 4.542304 1.511142 7.384926 9.298124 8.511644 10.420393 9.722623 5.019483 0.000000 7.889223 7.845883 7.398337 7.372152 9.360970 4.204645 5.050156 6.344044 2.780117 6.196171 6.634141 9.923217 5.168284 2.419910 2.419735 1.394811 1.395089 6.362040 10.615954 0.000000 3.097305 2.852014 3.628059 2.091991 4.265548 3.818870 2.692430 4.815430 4.148195 3.541493 1.089117 5.046503 4.896907 5.412374 3.670034 6.137020 4.677335 2.162913 5.392406 5.831949 0.000000 3.501651 3.129909 4.416262 2.072973 4.030090 5.464961 4.238856 6.115743 5.873373 4.783065 1.091659 4.684798 6.423074 7.077577 5.401268 7.774532 6.289441 2.172434 4.540346 7.432254 1.781255 0.000000 4.947948 3.435042 3.525765 4.019823 2.041051 6.798842 5.732290 5.398895 8.090548 4.786344 5.461191 1.089763 6.609979 9.071950 8.544061 10.342514 9.881432 6.128440 2.171091 10.711013 6.009034 5.715783 0.000000 4.647013 2.760388 2.636050 2.797531 2.105749 5.476573 4.442556 4.379426 6.687815 3.661593 4.220730 1.090965 5.424979 7.599576 7.194095 8.835141 8.485310 4.624938 2.173579 9.233071 4.809365 4.711815 1.773027 0.000000 6.453486 5.790817 4.387860 6.039985 6.841894 2.137457 3.243067 2.146672 2.850044 3.136233 6.428511 7.146001 1.078012 2.908203 4.133886 4.214398 5.134724 6.565983 8.367564 5.172301 5.891322 7.456651 7.501167 6.344776 0.000000 7.579535 6.919696 5.838775 6.647887 8.156140 2.672013 3.952449 4.054720 2.159132 4.518349 6.578147 8.389201 2.799436 1.083359 3.411213 2.152523 3.876066 6.275318 9.343290 3.401439 6.021711 7.628846 8.967734 7.501412 2.402833 0.000000 4.518070 4.771287 4.708293 4.570348 6.353310 2.648075 2.587158 4.537907 2.149982 3.820983 3.901918 7.200931 3.916808 3.405342 1.082211 3.875076 2.158627 4.331943 7.910926 3.405159 2.881569 4.614096 7.994215 6.757694 4.571709 4.299670 0.000000 5.176979 4.040827 4.203721 2.666150 5.081323 3.888059 3.169432 4.877267 4.138313 3.904438 2.152829 5.164268 4.822965 4.939007 4.199224 5.681624 5.044451 1.092590 5.356882 5.730288 2.491686 3.075822 6.171436 4.523193 5.677961 5.289972 4.022467 0.000000 5.474921 4.788518 5.434868 3.352135 5.839489 5.147611 4.364454 6.377592 5.103759 5.265850 2.134380 6.106968 6.270250 5.966950 4.677673 6.408573 5.224984 1.094048 5.982967 6.078503 2.506296 2.505304 7.181226 5.712396 7.134146 6.541386 4.326471 1.774840 0.000000 5.438131 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1.092851 11.360205 5.895575 4.877723 2.513412 3.077666 9.167864 10.229866 8.482030 6.195585 6.628061 5.225497 1.773737 1.779492 0.000000 9.119425 8.740083 7.932605 8.283270 10.123679 4.579779 5.742732 6.377852 3.385682 6.624445 7.817047 10.457326 5.087475 2.143551 3.876996 1.084063 3.397525 7.356242 11.256240 2.154574 7.156730 8.759380 11.147025 9.611322 4.712160 2.469301 4.959106 6.488505 7.256573 8.217722 11.697021 10.724546 12.118369 0.000000 6.801698 7.161636 7.146632 6.720975 8.736856 4.573305 4.907545 6.706266 3.385192 6.176567 5.733512 9.525702 5.789777 3.877069 2.143160 3.397497 1.084109 5.761133 10.088218 2.154784 4.811901 6.293465 10.378383 9.036441 6.124151 4.960132 2.480005 5.478504 5.313569 6.828341 10.832513 9.384104 10.675218 4.296880 0.000000 8.818531 8.846673 8.461483 8.319599 10.372729 5.288662 6.109748 7.423792 3.864135 7.273652 7.482190 10.941690 6.234018 3.401177 3.401233 2.153516 2.154238 7.144773 11.580113 1.084018 6.689506 8.216399 11.752469 10.258298 6.181206 4.295468 4.301589 6.568330 6.736352 8.122599 12.173982 10.904539 12.316316 2.484050 2.484953 0.000000 C12H16N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9759,.4916,2.4636;2.2473,-.0114,.6137;1.4696,-1.3945,.1245;1.8562,1.034,-.5273;3.733,-.4473,.2657;-1.9105,-1.0983,-.1006;-.7015,-.4883,.088;-.4298,-2.7169,-.2115;-3.1252,-.3545,-.072;.1272,-1.5067,.0092;1.0301,2.2341,-.3377;4.1866,-.7707,-1.103;-1.7194,-2.4219,-.2731;-4.2206,-.7883,-.8202;-3.1994,.8003,.7074;-5.4084,-.0625,-.7677;-4.3886,1.5241,.7372;.451,2.5943,-1.6841;4.9625,.3941,-1.673;-5.4964,1.0948,.0059;.2502,2.0122,.3893;1.6831,3.0161,.0547;4.8083,-1.657,-.9779;3.3221,-1.0314,-1.7153;-2.5279,-3.1193,-.4216;-4.1472,-1.6695,-1.4461;-2.3397,1.1188,1.2825;-.1944,1.7934,-2.0526;-.1475,3.5047,-1.5845;1.2423,2.7794,-2.415;5.3508,.1166,-2.658;4.3235,1.2723,-1.7868;5.8078,.6486,-1.0288;-6.2612,-.3971,-1.3475;-4.4488,2.4221,1.3415;-6.4207,1.6604,.0352; 0.5535697 0.1569524 0.1479904 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= 552 RedAO= T EigKep= 1.89D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 567 567 567 567 567 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78756158760 -1596.78756159 1 1.592206739694e+03 -7.562721689513e+03 2.471905587494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 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. PT554.300S 2024-01-15T17:01:24.000 -88.81762 -77.21742 -19.18787 -19.16520 -19.16383 -14.42172 -14.35179 -14.32595 -10.30071 -10.25635 -10.23762 -10.23430 -10.23190 -10.19021 -10.18754 -10.18600 -10.18530 -10.18237 -10.16128 -10.16125 -7.90564 -6.69697 -5.87026 -5.86223 -5.86198 -4.85954 -4.85898 -4.85713 -1.13182 -1.09933 -1.06526 -1.04605 -0.93475 -0.88253 -0.84831 -0.79309 -0.76644 -0.76475 -0.75903 -0.73529 -0.68265 -0.66769 -0.64467 -0.63462 -0.61886 -0.61263 -0.57931 -0.56323 -0.54432 -0.53117 -0.50802 -0.50199 -0.49250 -0.48177 -0.47821 -0.46577 -0.45381 -0.44861 -0.43574 -0.43451 -0.43047 -0.42182 -0.40271 -0.39400 -0.38814 -0.38422 -0.38044 -0.37851 -0.37486 -0.36592 -0.35472 -0.34819 -0.34434 -0.33825 -0.32410 -0.31219 -0.30916 -0.28833 -0.27058 -0.25975 -0.25874 -0.24529 -0.04647 -0.02751 -0.00211 0.00455 0.00862 0.01246 0.01819 0.02357 0.02606 0.02938 0.02951 0.03223 0.04102 0.04437 0.04626 0.04768 0.05178 0.05247 0.05785 0.05950 0.06081 0.07035 0.07259 0.07404 0.07659 0.08066 0.08389 0.08927 0.08965 0.09576 0.09963 0.10111 0.10573 0.11036 0.11392 0.11684 0.11844 0.12438 0.12711 0.13029 0.13186 0.13576 0.14188 0.14296 0.14605 0.14902 0.15216 0.15546 0.16017 0.16038 0.16482 0.16576 0.16995 0.17211 0.17776 0.18038 0.18382 0.18900 0.19682 0.19842 0.20005 0.20345 0.20528 0.20616 0.20906 0.21384 0.21703 0.22093 0.22335 0.22448 0.22631 0.22793 0.23057 0.23422 0.23502 0.24022 0.24128 0.24517 0.24739 0.25424 0.25458 0.25655 0.26347 0.26391 0.26800 0.27280 0.27661 0.28058 0.28479 0.28891 0.29170 0.29665 0.29955 0.30581 0.31065 0.31374 0.31983 0.32238 0.32704 0.33094 0.33476 0.33534 0.34351 0.34567 0.34816 0.35249 0.35584 0.35820 0.36854 0.37150 0.37508 0.37969 0.38420 0.38862 0.39651 0.39979 0.41055 0.42044 0.42600 0.43060 0.43950 0.44137 0.44751 0.45527 0.46206 0.47743 0.48451 0.48874 0.50106 0.50948 0.52331 0.52966 0.53813 0.53982 0.54139 0.54597 0.55537 0.56108 0.56383 0.57086 0.57815 0.58415 0.59062 0.59796 0.60793 0.61574 0.62418 0.62678 0.63250 0.63983 0.64569 0.64923 0.65284 0.66314 0.67305 0.67894 0.68232 0.68883 0.69390 0.69703 0.70437 0.70656 0.71614 0.71928 0.72541 0.72760 0.73047 0.74086 0.74815 0.75437 0.76789 0.77930 0.78370 0.79266 0.79894 0.80481 0.81120 0.81916 0.82666 0.83014 0.84028 0.84676 0.85239 0.85626 0.86347 0.87276 0.88597 0.89195 0.89990 0.90137 0.90787 0.91410 0.91895 0.93189 0.93841 0.94943 0.95516 0.96157 0.96668 0.97975 0.98518 1.00060 1.00981 1.02089 1.02894 1.03537 1.03919 1.04586 1.05165 1.06204 1.07622 1.07630 1.08280 1.09182 1.11230 1.12320 1.13154 1.13462 1.15520 1.17219 1.17767 1.18029 1.20856 1.22926 1.24079 1.24877 1.26060 1.26701 1.28159 1.28579 1.30002 1.31196 1.32294 1.32829 1.34032 1.36182 1.38188 1.38596 1.39556 1.41010 1.44374 1.46123 1.46903 1.47933 1.49551 1.50373 1.50931 1.51471 1.53777 1.54721 1.55062 1.56115 1.56379 1.56761 1.57087 1.58477 1.59355 1.60078 1.60868 1.61558 1.62372 1.63522 1.64159 1.64881 1.65455 1.66549 1.67101 1.68066 1.68324 1.68891 1.71120 1.72574 1.73588 1.73819 1.74523 1.75452 1.76192 1.77106 1.77996 1.78835 1.79228 1.80785 1.81622 1.81972 1.83359 1.83785 1.84471 1.85537 1.85833 1.86682 1.87865 1.88109 1.90334 1.92267 1.92434 1.93272 1.94999 1.96201 1.97267 1.98163 1.99399 2.01473 2.02025 2.02379 2.03120 2.04503 2.06762 2.07678 2.08176 2.10720 2.11237 2.12765 2.14203 2.18008 2.19066 2.21201 2.25541 2.25888 2.28439 2.29901 2.31624 2.32262 2.32950 2.34160 2.36724 2.39005 2.39609 2.41097 2.41208 2.43360 2.46774 2.48521 2.48765 2.49093 2.49681 2.50121 2.50827 2.53666 2.57718 2.58211 2.58314 2.60267 2.61431 2.62219 2.62895 2.63858 2.65594 2.66067 2.66350 2.67182 2.67827 2.68478 2.70573 2.72181 2.72259 2.73455 2.75643 2.76297 2.77382 2.77922 2.78559 2.79970 2.80912 2.80974 2.82124 2.83340 2.83756 2.83969 2.84394 2.85177 2.86760 2.87555 2.88356 2.90796 2.91292 2.91813 2.92231 2.93070 2.93814 2.94586 2.95081 2.96864 2.98565 3.05303 3.08092 3.08326 3.10283 3.12166 3.14745 3.16091 3.17470 3.21128 3.21560 3.27135 3.28473 3.34109 3.34870 3.36459 3.44241 3.46502 3.47876 3.49750 3.52503 3.58622 3.62258 3.65445 3.72401 3.80822 3.81571 3.81983 3.82536 3.82838 3.83472 3.83752 3.90395 3.94138 3.94740 3.98744 3.98803 4.02077 4.03677 4.05054 4.14668 4.16216 4.19983 4.22479 4.23792 4.49656 4.64671 4.80539 4.83980 5.02839 5.05219 5.09230 5.11168 5.14244 5.18507 5.20735 5.41760 5.43110 5.50633 5.74381 7.22834 7.98487 13.94432 13.99482 14.03840 17.36208 17.39356 17.50083 23.62591 23.84416 23.85234 23.87500 23.93294 23.95194 23.95715 23.97489 23.99172 24.06482 24.09123 24.18773 35.48342 35.54777 35.70160 49.89515 49.91894 49.94633 163.34413 189.18414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.179758 -0.073538 -0.190156 -0.145979 0.026453 0.202718 -0.088097 -0.286139 -0.507359 0.202799 -0.191617 -0.258573 0.053502 0.187324 0.434349 -0.495529 -0.487171 -0.447970 -0.487900 -0.102428 0.199778 0.202754 0.199604 0.207548 0.187885 0.162483 0.180198 0.166424 0.169797 0.162401 0.164820 0.163891 0.169012 0.167442 0.166475 0.164559 -0.00000 -5.5758 2.4798 -5.9600 8.5300 -103.1404 -129.0070 -139.5104 3.7900 -12.6292 3.6005 20.7455 -5.1210 -15.6245 3.7900 -12.6292 3.6005 -53.4603 42.6782 -33.8744 -20.4519 -16.1286 -87.0043 0.3043 -4.6724 -6.9675 -17.9342 -6666.2308 -1662.3404 -1170.7461 -142.2883 -81.3111 60.2757 1.9578 -83.7404 5.4592 -1409.7367 -1480.1854 -459.7806 110.3408 -22.6369 -3.9326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Triazophos CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.7875616 RMSD=2.454e-09 Dipole=-2.0167814,-0.9984783,2.489611 Quadrupole=16.4728451,-3.7822452,-12.6905999,-0.9340463,8.0043744,2.9385283 PG=C01 [X(C12H16N3O3P1S1)] 0 1.960999254 -0.5166386125 -2.5997754494 0 2.278696386 0.0957452992 -0.7906720684 0 1.4309216227 1.4475243851 -0.3313206118 0 2.0102971565 -0.9142787418 0.4157293911 0 3.7451847618 0.6455005168 -0.534379696 0 -1.9080029771 0.941115048 0.067235389 0 -0.669702989 0.4033774218 -0.1492115778 0 -0.537434833 2.6573072789 0.0312473042 0 -3.0692955726 0.1185321958 0.1314526989 0 0.0904192479 1.4767432943 -0.1580380456 0 1.2603100201 -2.1742191708 0.3225167863 0 4.2355326207 1.0666438621 0.7944240151 0 -1.7999646346 2.2815307082 0.1676341983 0 -4.1576811851 0.5163845962 0.9092977527 0 -3.0989157269 -1.0765543769 -0.588040826 0 -5.2944867239 -0.2877700645 0.9475042857 0 -4.2362677037 -1.8775647615 -0.5271937703 0 0.7668420267 -2.5033688291 1.7103546308 0 5.1132651764 -0.0142391928 1.3816436193 0 -5.3374323739 -1.4858301182 0.2345493356 0 0.4357778338 -2.0410942293 -0.3764828655 0 1.9470434011 -2.9302518409 -0.0628808359 0 4.7892823218 1.9844988116 0.5982423258 0 3.3831171585 1.30041014 1.4339134357 0 -2.6468055385 2.9306998818 0.3210938489 0 -4.1169592848 1.430956128 1.4885800615 0 -2.2457114384 -1.3662693942 -1.1874476495 0 0.0852819164 -1.7291374582 2.0706249954 0 0.2279913647 -3.4551033793 1.6823810149 0 1.6003241398 -2.5988530013 2.4109700542 0 5.5248057534 0.3375017285 2.3328954574 0 4.5411952242 -0.9257703576 1.567015974 0 5.9447224062 -0.2447396907 0.7109194133 0 -6.1416610846 0.0187933744 1.5504191043 0 -4.2616927666 -2.8069938112 -1.0846945706 0 -6.221473697 -2.1118203839 0.2758136112 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.961,-.5166,-2.5998;2.2787,.0957,-.7907;1.4309,1.4475,-.3313;2.0103,-.9143,.4157;3.7452,.6455,-.5344;-1.908,.9411,.0672;-.6697,.4034,-.1492;-.5374,2.6573,.0312;-3.0693,.1185,.1315;.0904,1.4767,-.158;1.2603,-2.1742,.3225;4.2355,1.0666,.7944;-1.8,2.2815,.1676;-4.1577,.5164,.9093;-3.0989,-1.0766,-.588;-5.2945,-.2878,.9475;-4.2363,-1.8776,-.5272;.7668,-2.5034,1.7104;5.1133,-.0142,1.3816;-5.3374,-1.4858,.2345;.4358,-2.0411,-.3765;1.947,-2.9303,-.0629;4.7893,1.9845,.5982;3.3831,1.3004,1.4339;-2.6468,2.9307,.3211;-4.117,1.431,1.4886;-2.2457,-1.3663,-1.1874;.0853,-1.7291,2.0706;.228,-3.4551,1.6824;1.6003,-2.5989,2.411;5.5248,.3375,2.3329;4.5412,-.9258,1.567;5.9447,-.2447,.7109;-6.1417,.0188,1.5504;-4.2617,-2.807,-1.0847;-6.2215,-2.1118,.2758; oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF46/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triazophos CONF46 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1901.8601149196 36 36 36 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 -0.0354426550 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936182 0.000000 3.047098 1.660431 0.000000 3.042009 1.596118 2.543988 0.000000 2.966436 1.586980 2.457700 2.519018 0.000000 4.920078 4.356502 3.400546 4.349369 5.692790 0.000000 3.711103 3.033013 2.352877 3.039371 4.438267 1.367259 0.000000 4.820621 3.894579 2.338687 4.403975 4.765305 2.196604 2.265008 0.000000 5.759072 5.426956 4.715118 5.191317 6.867181 1.424558 2.432684 3.586884 0.000000 3.665341 2.663820 1.351972 3.119636 3.766950 2.081186 1.315286 1.350467 3.451426 0.000000 3.431957 2.725626 3.684242 1.469224 3.854827 4.450695 3.254456 5.163368 4.902928 3.863820 0.000000 4.381880 2.698959 3.046016 3.003188 1.477675 6.187697 5.039018 5.088602 7.395875 4.272860 4.424685 0.000000 5.443635 4.725620 3.373892 4.979241 5.823925 1.348505 2.214801 1.324308 2.508201 2.080215 5.407678 6.188380 0.000000 7.128743 6.670367 5.799882 6.350934 8.034685 2.439368 3.646807 4.296592 1.395676 4.484178 6.077688 8.412016 3.037208 0.000000 5.473876 5.507636 5.191946 5.209409 7.057625 2.432828 2.878167 4.570167 1.395271 4.108052 4.586593 7.765220 3.679002 2.429087 0.000000 8.079459 7.779553 7.062419 7.350862 9.207749 3.708545 4.803030 5.669440 2.404682 5.773469 6.849428 9.627001 4.406948 1.393001 2.792957 0.000000 6.674866 6.812351 6.573555 6.390352 8.370752 3.703933 4.250406 5.878630 2.404172 5.487065 5.569774 9.065674 4.869952 2.792969 1.392440 2.412884 0.000000 4.893907 3.911040 4.496554 2.397382 4.881059 4.660376 3.737756 5.581498 4.907469 4.448565 1.509286 5.061199 5.644798 5.831941 4.718316 6.498502 5.516281 0.000000 5.103027 3.572930 4.316324 3.372161 2.445004 7.206842 5.996719 6.394618 8.278581 5.461010 4.542304 1.511142 7.384926 9.298124 8.511644 10.420393 9.722623 5.019483 0.000000 7.889223 7.845883 7.398337 7.372152 9.360970 4.204645 5.050156 6.344044 2.780117 6.196171 6.634141 9.923217 5.168284 2.419910 2.419735 1.394811 1.395089 6.362040 10.615954 0.000000 3.097305 2.852014 3.628059 2.091991 4.265548 3.818870 2.692430 4.815430 4.148195 3.541493 1.089117 5.046503 4.896907 5.412374 3.670034 6.137020 4.677335 2.162913 5.392406 5.831949 0.000000 3.501651 3.129909 4.416262 2.072973 4.030090 5.464961 4.238856 6.115743 5.873373 4.783065 1.091659 4.684798 6.423074 7.077577 5.401268 7.774532 6.289441 2.172434 4.540346 7.432254 1.781255 0.000000 4.947948 3.435042 3.525765 4.019823 2.041051 6.798842 5.732290 5.398895 8.090548 4.786344 5.461191 1.089763 6.609979 9.071950 8.544061 10.342514 9.881432 6.128440 2.171091 10.711013 6.009034 5.715783 0.000000 4.647013 2.760388 2.636050 2.797531 2.105749 5.476573 4.442556 4.379426 6.687815 3.661593 4.220730 1.090965 5.424979 7.599576 7.194095 8.835141 8.485310 4.624938 2.173579 9.233071 4.809365 4.711815 1.773027 0.000000 6.453486 5.790817 4.387860 6.039985 6.841894 2.137457 3.243067 2.146672 2.850044 3.136233 6.428511 7.146001 1.078012 2.908203 4.133886 4.214398 5.134724 6.565983 8.367564 5.172301 5.891322 7.456651 7.501167 6.344776 0.000000 7.579535 6.919696 5.838775 6.647887 8.156140 2.672013 3.952449 4.054720 2.159132 4.518349 6.578147 8.389201 2.799436 1.083359 3.411213 2.152523 3.876066 6.275318 9.343290 3.401439 6.021711 7.628846 8.967734 7.501412 2.402833 0.000000 4.518070 4.771287 4.708293 4.570348 6.353310 2.648075 2.587158 4.537907 2.149982 3.820983 3.901918 7.200931 3.916808 3.405342 1.082211 3.875076 2.158627 4.331943 7.910926 3.405159 2.881569 4.614096 7.994215 6.757694 4.571709 4.299670 0.000000 5.176979 4.040827 4.203721 2.666150 5.081323 3.888059 3.169432 4.877267 4.138313 3.904438 2.152829 5.164268 4.822965 4.939007 4.199224 5.681624 5.044451 1.092590 5.356882 5.730288 2.491686 3.075822 6.171436 4.523193 5.677961 5.289972 4.022467 0.000000 5.474921 4.788518 5.434868 3.352135 5.839489 5.147611 4.364454 6.377592 5.103759 5.265850 2.134380 6.106968 6.270250 5.966950 4.677673 6.408573 5.224984 1.094048 5.982967 6.078503 2.506296 2.505304 7.181226 5.712396 7.134146 6.541386 4.326471 1.774840 0.000000 5.438131 4.239288 4.891015 2.643266 4.878662 5.507524 4.552026 6.153074 5.863935 5.048772 2.158138 4.795145 6.357096 6.716722 5.778781 7.417631 6.574106 1.093010 4.481127 7.355820 3.071996 2.519916 5.870481 4.397413 7.278849 7.055317 5.409239 1.779773 1.774064 0.000000 6.145040 4.511357 5.009000 4.194550 3.388684 7.793857 6.673615 6.886933 8.874282 6.085653 5.341937 2.135595 7.881616 9.788217 9.214119 10.925537 10.409860 5.576408 1.094517 11.212306 6.236718 5.405399 2.502522 2.514397 8.806092 9.740233 8.699229 5.824792 6.547004 4.902023 0.000000 4.918023 3.423607 4.348564 2.780474 2.741968 6.879445 5.644956 6.402305 7.814792 5.343902 3.724461 2.158713 7.242607 8.842107 7.939666 9.875803 9.073890 4.093300 1.092024 9.983808 4.677134 3.661166 3.077294 2.512915 8.251790 8.973514 7.337793 4.555676 5.001456 3.487146 1.774801 0.000000 5.186972 3.976236 4.931979 4.001890 2.679788 7.967802 6.701530 7.134577 9.039926 6.163721 5.081089 2.155929 8.164397 10.132977 9.174236 11.241781 10.385163 5.736787 1.092851 11.360205 5.895575 4.877723 2.513412 3.077666 9.167864 10.229866 8.482030 6.195585 6.628061 5.225497 1.773737 1.779492 0.000000 9.119425 8.740083 7.932605 8.283270 10.123679 4.579779 5.742732 6.377852 3.385682 6.624445 7.817047 10.457326 5.087475 2.143551 3.876996 1.084063 3.397525 7.356242 11.256240 2.154574 7.156730 8.759380 11.147025 9.611322 4.712160 2.469301 4.959106 6.488505 7.256573 8.217722 11.697021 10.724546 12.118369 0.000000 6.801698 7.161636 7.146632 6.720975 8.736856 4.573305 4.907545 6.706266 3.385192 6.176567 5.733512 9.525702 5.789777 3.877069 2.143160 3.397497 1.084109 5.761133 10.088218 2.154784 4.811901 6.293465 10.378383 9.036441 6.124151 4.960132 2.480005 5.478504 5.313569 6.828341 10.832513 9.384104 10.675218 4.296880 0.000000 8.818531 8.846673 8.461483 8.319599 10.372729 5.288662 6.109748 7.423792 3.864135 7.273652 7.482190 10.941690 6.234018 3.401177 3.401233 2.153516 2.154238 7.144773 11.580113 1.084018 6.689506 8.216399 11.752469 10.258298 6.181206 4.295468 4.301589 6.568330 6.736352 8.122599 12.173982 10.904539 12.316316 2.484050 2.484953 0.000000 C12H16N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9759,.4916,2.4636;2.2473,-.0114,.6137;1.4696,-1.3945,.1245;1.8562,1.034,-.5273;3.733,-.4473,.2657;-1.9105,-1.0983,-.1006;-.7015,-.4883,.088;-.4298,-2.7169,-.2115;-3.1252,-.3545,-.072;.1272,-1.5067,.0092;1.0301,2.2341,-.3377;4.1866,-.7707,-1.103;-1.7194,-2.4219,-.2731;-4.2206,-.7883,-.8202;-3.1994,.8003,.7074;-5.4084,-.0625,-.7677;-4.3886,1.5241,.7372;.451,2.5943,-1.6841;4.9625,.3941,-1.673;-5.4964,1.0948,.0059;.2502,2.0122,.3893;1.6831,3.0161,.0547;4.8083,-1.657,-.9779;3.3221,-1.0314,-1.7153;-2.5279,-3.1193,-.4216;-4.1472,-1.6695,-1.4461;-2.3397,1.1188,1.2825;-.1944,1.7934,-2.0526;-.1475,3.5047,-1.5845;1.2423,2.7794,-2.415;5.3508,.1166,-2.658;4.3235,1.2723,-1.7868;5.8078,.6486,-1.0288;-6.2612,-.3971,-1.3475;-4.4488,2.4221,1.3415;-6.4207,1.6604,.0352; 0.5535697 0.1569524 0.1479904 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= 552 RedAO= T EigKep= 1.89D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 567 567 567 567 567 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78756158760 -1596.78756159 1 1.592206739694e+03 -7.562721689513e+03 2.471905587494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246058412 LenY= 4245730656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8498 255.65 0.3927 0.000 82 83 0.69568 -1596.60933615 2 Singlet-A 4.9861 248.66 0.0039 0.000 79 83 -0.43986 81 84 0.13793 82 84 0.51837 3 Singlet-A 5.2501 236.16 0.0599 0.000 80 83 -0.38021 81 83 0.58718 4 Singlet-A 5.2569 235.85 0.0146 0.000 80 83 0.58838 81 83 0.37833 5 Singlet-A 5.6345 220.04 0.0562 0.000 78 84 0.14797 79 83 0.43357 81 84 -0.24432 82 84 0.44423 82 85 -0.10182 6 Singlet-A 5.8550 211.76 0.0271 0.000 78 83 -0.11946 79 83 0.12894 80 84 0.51426 81 84 0.41067 7 Singlet-A 5.8711 211.18 0.0307 0.000 78 83 0.22945 79 83 -0.20922 80 84 0.45108 81 84 -0.38375 8 Singlet-A 5.9077 209.87 0.0735 0.000 78 83 0.47330 79 83 0.10598 81 85 -0.21082 81 87 0.10332 82 85 0.31473 82 86 -0.24565 9 Singlet-A 5.9194 209.45 0.0057 0.000 78 83 -0.29436 81 84 -0.26837 81 85 -0.21449 81 87 0.11068 82 85 0.47725 82 86 0.13012 10 Singlet-A 6.0724 204.18 0.0034 0.000 76 83 -0.17769 77 83 0.63292 77 86 0.11708 78 83 0.12092 PT23465S 2024-01-15T17:17:51.000 -88.81762 -77.21742 -19.18787 -19.16520 -19.16383 -14.42172 -14.35179 -14.32595 -10.30071 -10.25635 -10.23762 -10.23430 -10.23190 -10.19021 -10.18754 -10.18600 -10.18530 -10.18237 -10.16128 -10.16125 -7.90564 -6.69697 -5.87026 -5.86223 -5.86198 -4.85954 -4.85898 -4.85713 -1.13182 -1.09933 -1.06526 -1.04605 -0.93475 -0.88253 -0.84831 -0.79309 -0.76644 -0.76475 -0.75903 -0.73529 -0.68265 -0.66769 -0.64467 -0.63462 -0.61886 -0.61263 -0.57931 -0.56323 -0.54432 -0.53117 -0.50802 -0.50199 -0.49250 -0.48177 -0.47821 -0.46577 -0.45381 -0.44861 -0.43574 -0.43451 -0.43047 -0.42182 -0.40271 -0.39400 -0.38814 -0.38422 -0.38044 -0.37851 -0.37486 -0.36592 -0.35472 -0.34819 -0.34434 -0.33825 -0.32410 -0.31219 -0.30916 -0.28833 -0.27058 -0.25975 -0.25874 -0.24529 -0.04647 -0.02751 -0.00211 0.00455 0.00862 0.01246 0.01819 0.02357 0.02606 0.02938 0.02951 0.03223 0.04102 0.04437 0.04626 0.04768 0.05178 0.05247 0.05785 0.05950 0.06081 0.07035 0.07259 0.07404 0.07659 0.08066 0.08389 0.08927 0.08965 0.09576 0.09963 0.10111 0.10573 0.11036 0.11392 0.11684 0.11844 0.12438 0.12711 0.13029 0.13186 0.13576 0.14188 0.14296 0.14605 0.14902 0.15216 0.15546 0.16017 0.16038 0.16482 0.16576 0.16995 0.17211 0.17776 0.18038 0.18382 0.18900 0.19682 0.19842 0.20005 0.20345 0.20528 0.20616 0.20906 0.21384 0.21703 0.22093 0.22335 0.22448 0.22631 0.22793 0.23057 0.23422 0.23502 0.24022 0.24128 0.24517 0.24739 0.25424 0.25458 0.25655 0.26347 0.26391 0.26800 0.27280 0.27661 0.28058 0.28479 0.28891 0.29170 0.29665 0.29955 0.30581 0.31065 0.31374 0.31983 0.32238 0.32704 0.33094 0.33476 0.33534 0.34351 0.34567 0.34816 0.35249 0.35584 0.35820 0.36854 0.37150 0.37508 0.37969 0.38420 0.38862 0.39651 0.39979 0.41055 0.42044 0.42600 0.43060 0.43950 0.44137 0.44751 0.45527 0.46206 0.47743 0.48451 0.48874 0.50106 0.50948 0.52331 0.52966 0.53813 0.53982 0.54139 0.54597 0.55537 0.56108 0.56383 0.57086 0.57815 0.58415 0.59062 0.59796 0.60793 0.61574 0.62418 0.62678 0.63250 0.63983 0.64569 0.64923 0.65284 0.66314 0.67305 0.67894 0.68232 0.68883 0.69390 0.69703 0.70437 0.70656 0.71614 0.71928 0.72541 0.72760 0.73047 0.74086 0.74815 0.75437 0.76789 0.77930 0.78370 0.79266 0.79894 0.80481 0.81120 0.81916 0.82666 0.83014 0.84028 0.84676 0.85239 0.85626 0.86347 0.87276 0.88597 0.89195 0.89990 0.90137 0.90787 0.91410 0.91895 0.93189 0.93841 0.94943 0.95516 0.96157 0.96668 0.97975 0.98518 1.00060 1.00981 1.02089 1.02894 1.03537 1.03919 1.04586 1.05165 1.06204 1.07622 1.07630 1.08280 1.09182 1.11230 1.12320 1.13154 1.13462 1.15520 1.17219 1.17767 1.18029 1.20856 1.22926 1.24079 1.24877 1.26060 1.26701 1.28159 1.28579 1.30002 1.31196 1.32294 1.32829 1.34032 1.36182 1.38188 1.38596 1.39556 1.41010 1.44374 1.46123 1.46903 1.47933 1.49551 1.50373 1.50931 1.51471 1.53777 1.54721 1.55062 1.56115 1.56379 1.56761 1.57087 1.58477 1.59355 1.60078 1.60868 1.61558 1.62372 1.63522 1.64159 1.64881 1.65455 1.66549 1.67101 1.68066 1.68324 1.68891 1.71120 1.72574 1.73588 1.73819 1.74523 1.75452 1.76192 1.77106 1.77996 1.78835 1.79228 1.80785 1.81622 1.81972 1.83359 1.83785 1.84471 1.85537 1.85833 1.86682 1.87865 1.88109 1.90334 1.92267 1.92434 1.93272 1.94999 1.96201 1.97267 1.98163 1.99399 2.01473 2.02025 2.02379 2.03120 2.04503 2.06762 2.07678 2.08176 2.10720 2.11237 2.12765 2.14203 2.18008 2.19066 2.21201 2.25541 2.25888 2.28439 2.29901 2.31624 2.32262 2.32950 2.34160 2.36724 2.39005 2.39609 2.41097 2.41208 2.43360 2.46774 2.48521 2.48765 2.49093 2.49681 2.50121 2.50827 2.53666 2.57718 2.58211 2.58314 2.60267 2.61431 2.62219 2.62895 2.63858 2.65594 2.66067 2.66350 2.67182 2.67827 2.68478 2.70573 2.72181 2.72259 2.73455 2.75643 2.76297 2.77382 2.77922 2.78559 2.79970 2.80912 2.80974 2.82124 2.83340 2.83756 2.83969 2.84394 2.85177 2.86760 2.87555 2.88356 2.90796 2.91292 2.91813 2.92231 2.93070 2.93814 2.94586 2.95081 2.96864 2.98565 3.05303 3.08092 3.08326 3.10283 3.12166 3.14745 3.16091 3.17470 3.21128 3.21560 3.27135 3.28473 3.34109 3.34870 3.36459 3.44241 3.46502 3.47876 3.49750 3.52503 3.58622 3.62258 3.65445 3.72401 3.80822 3.81571 3.81983 3.82536 3.82838 3.83472 3.83752 3.90395 3.94138 3.94740 3.98744 3.98803 4.02077 4.03677 4.05054 4.14668 4.16216 4.19983 4.22479 4.23792 4.49656 4.64671 4.80539 4.83980 5.02839 5.05219 5.09230 5.11168 5.14244 5.18507 5.20735 5.41760 5.43110 5.50633 5.74381 7.22834 7.98487 13.94432 13.99482 14.03840 17.36208 17.39356 17.50083 23.62591 23.84416 23.85234 23.87500 23.93294 23.95194 23.95715 23.97489 23.99172 24.06482 24.09123 24.18773 35.48342 35.54777 35.70160 49.89515 49.91894 49.94633 163.34413 189.18414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.179758 -0.073538 -0.190156 -0.145979 0.026453 0.202718 -0.088097 -0.286139 -0.507359 0.202799 -0.191617 -0.258573 0.053502 0.187324 0.434349 -0.495529 -0.487171 -0.447970 -0.487900 -0.102428 0.199778 0.202754 0.199604 0.207548 0.187885 0.162483 0.180198 0.166424 0.169797 0.162401 0.164820 0.163891 0.169012 0.167442 0.166475 0.164559 -0.00000 -5.5758 2.4798 -5.9600 8.5300 -103.1404 -129.0070 -139.5104 3.7900 -12.6292 3.6005 20.7455 -5.1210 -15.6245 3.7900 -12.6292 3.6005 -53.4603 42.6782 -33.8744 -20.4519 -16.1286 -87.0043 0.3043 -4.6724 -6.9675 -17.9342 -6666.2308 -1662.3404 -1170.7461 -142.2883 -81.3111 60.2757 1.9578 -83.7404 5.4592 -1409.7367 -1480.1854 -459.7806 110.3408 -22.6369 -3.9326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Triazophos CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.7875616 RMSD=2.247e-09 PG=C01 [X(C12H16N3O3P1S1)] 0 1.960999254 -0.5166386125 -2.5997754494 0 2.278696386 0.0957452992 -0.7906720684 0 1.4309216227 1.4475243851 -0.3313206118 0 2.0102971565 -0.9142787418 0.4157293911 0 3.7451847618 0.6455005168 -0.534379696 0 -1.9080029771 0.941115048 0.067235389 0 -0.669702989 0.4033774218 -0.1492115778 0 -0.537434833 2.6573072789 0.0312473042 0 -3.0692955726 0.1185321958 0.1314526989 0 0.0904192479 1.4767432943 -0.1580380456 0 1.2603100201 -2.1742191708 0.3225167863 0 4.2355326207 1.0666438621 0.7944240151 0 -1.7999646346 2.2815307082 0.1676341983 0 -4.1576811851 0.5163845962 0.9092977527 0 -3.0989157269 -1.0765543769 -0.588040826 0 -5.2944867239 -0.2877700645 0.9475042857 0 -4.2362677037 -1.8775647615 -0.5271937703 0 0.7668420267 -2.5033688291 1.7103546308 0 5.1132651764 -0.0142391928 1.3816436193 0 -5.3374323739 -1.4858301182 0.2345493356 0 0.4357778338 -2.0410942293 -0.3764828655 0 1.9470434011 -2.9302518409 -0.0628808359 0 4.7892823218 1.9844988116 0.5982423258 0 3.3831171585 1.30041014 1.4339134357 0 -2.6468055385 2.9306998818 0.3210938489 0 -4.1169592848 1.430956128 1.4885800615 0 -2.2457114384 -1.3662693942 -1.1874476495 0 0.0852819164 -1.7291374582 2.0706249954 0 0.2279913647 -3.4551033793 1.6823810149 0 1.6003241398 -2.5988530013 2.4109700542 0 5.5248057534 0.3375017285 2.3328954574 0 4.5411952242 -0.9257703576 1.567015974 0 5.9447224062 -0.2447396907 0.7109194133 0 -6.1416610846 0.0187933744 1.5504191043 0 -4.2616927666 -2.8069938112 -1.0846945706 0 -6.221473697 -2.1118203839 0.2758136112 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/octanol/CONF46/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triazophos CONF46 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 940 A 940 1364 1060 82 82 1901.8601149196 36 36 36 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 -0.0354426550 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936182 0.000000 3.047098 1.660431 0.000000 3.042009 1.596118 2.543988 0.000000 2.966436 1.586980 2.457700 2.519018 0.000000 4.920078 4.356502 3.400546 4.349369 5.692790 0.000000 3.711103 3.033013 2.352877 3.039371 4.438267 1.367259 0.000000 4.820621 3.894579 2.338687 4.403975 4.765305 2.196604 2.265008 0.000000 5.759072 5.426956 4.715118 5.191317 6.867181 1.424558 2.432684 3.586884 0.000000 3.665341 2.663820 1.351972 3.119636 3.766950 2.081186 1.315286 1.350467 3.451426 0.000000 3.431957 2.725626 3.684242 1.469224 3.854827 4.450695 3.254456 5.163368 4.902928 3.863820 0.000000 4.381880 2.698959 3.046016 3.003188 1.477675 6.187697 5.039018 5.088602 7.395875 4.272860 4.424685 0.000000 5.443635 4.725620 3.373892 4.979241 5.823925 1.348505 2.214801 1.324308 2.508201 2.080215 5.407678 6.188380 0.000000 7.128743 6.670367 5.799882 6.350934 8.034685 2.439368 3.646807 4.296592 1.395676 4.484178 6.077688 8.412016 3.037208 0.000000 5.473876 5.507636 5.191946 5.209409 7.057625 2.432828 2.878167 4.570167 1.395271 4.108052 4.586593 7.765220 3.679002 2.429087 0.000000 8.079459 7.779553 7.062419 7.350862 9.207749 3.708545 4.803030 5.669440 2.404682 5.773469 6.849428 9.627001 4.406948 1.393001 2.792957 0.000000 6.674866 6.812351 6.573555 6.390352 8.370752 3.703933 4.250406 5.878630 2.404172 5.487065 5.569774 9.065674 4.869952 2.792969 1.392440 2.412884 0.000000 4.893907 3.911040 4.496554 2.397382 4.881059 4.660376 3.737756 5.581498 4.907469 4.448565 1.509286 5.061199 5.644798 5.831941 4.718316 6.498502 5.516281 0.000000 5.103027 3.572930 4.316324 3.372161 2.445004 7.206842 5.996719 6.394618 8.278581 5.461010 4.542304 1.511142 7.384926 9.298124 8.511644 10.420393 9.722623 5.019483 0.000000 7.889223 7.845883 7.398337 7.372152 9.360970 4.204645 5.050156 6.344044 2.780117 6.196171 6.634141 9.923217 5.168284 2.419910 2.419735 1.394811 1.395089 6.362040 10.615954 0.000000 3.097305 2.852014 3.628059 2.091991 4.265548 3.818870 2.692430 4.815430 4.148195 3.541493 1.089117 5.046503 4.896907 5.412374 3.670034 6.137020 4.677335 2.162913 5.392406 5.831949 0.000000 3.501651 3.129909 4.416262 2.072973 4.030090 5.464961 4.238856 6.115743 5.873373 4.783065 1.091659 4.684798 6.423074 7.077577 5.401268 7.774532 6.289441 2.172434 4.540346 7.432254 1.781255 0.000000 4.947948 3.435042 3.525765 4.019823 2.041051 6.798842 5.732290 5.398895 8.090548 4.786344 5.461191 1.089763 6.609979 9.071950 8.544061 10.342514 9.881432 6.128440 2.171091 10.711013 6.009034 5.715783 0.000000 4.647013 2.760388 2.636050 2.797531 2.105749 5.476573 4.442556 4.379426 6.687815 3.661593 4.220730 1.090965 5.424979 7.599576 7.194095 8.835141 8.485310 4.624938 2.173579 9.233071 4.809365 4.711815 1.773027 0.000000 6.453486 5.790817 4.387860 6.039985 6.841894 2.137457 3.243067 2.146672 2.850044 3.136233 6.428511 7.146001 1.078012 2.908203 4.133886 4.214398 5.134724 6.565983 8.367564 5.172301 5.891322 7.456651 7.501167 6.344776 0.000000 7.579535 6.919696 5.838775 6.647887 8.156140 2.672013 3.952449 4.054720 2.159132 4.518349 6.578147 8.389201 2.799436 1.083359 3.411213 2.152523 3.876066 6.275318 9.343290 3.401439 6.021711 7.628846 8.967734 7.501412 2.402833 0.000000 4.518070 4.771287 4.708293 4.570348 6.353310 2.648075 2.587158 4.537907 2.149982 3.820983 3.901918 7.200931 3.916808 3.405342 1.082211 3.875076 2.158627 4.331943 7.910926 3.405159 2.881569 4.614096 7.994215 6.757694 4.571709 4.299670 0.000000 5.176979 4.040827 4.203721 2.666150 5.081323 3.888059 3.169432 4.877267 4.138313 3.904438 2.152829 5.164268 4.822965 4.939007 4.199224 5.681624 5.044451 1.092590 5.356882 5.730288 2.491686 3.075822 6.171436 4.523193 5.677961 5.289972 4.022467 0.000000 5.474921 4.788518 5.434868 3.352135 5.839489 5.147611 4.364454 6.377592 5.103759 5.265850 2.134380 6.106968 6.270250 5.966950 4.677673 6.408573 5.224984 1.094048 5.982967 6.078503 2.506296 2.505304 7.181226 5.712396 7.134146 6.541386 4.326471 1.774840 0.000000 5.438131 4.239288 4.891015 2.643266 4.878662 5.507524 4.552026 6.153074 5.863935 5.048772 2.158138 4.795145 6.357096 6.716722 5.778781 7.417631 6.574106 1.093010 4.481127 7.355820 3.071996 2.519916 5.870481 4.397413 7.278849 7.055317 5.409239 1.779773 1.774064 0.000000 6.145040 4.511357 5.009000 4.194550 3.388684 7.793857 6.673615 6.886933 8.874282 6.085653 5.341937 2.135595 7.881616 9.788217 9.214119 10.925537 10.409860 5.576408 1.094517 11.212306 6.236718 5.405399 2.502522 2.514397 8.806092 9.740233 8.699229 5.824792 6.547004 4.902023 0.000000 4.918023 3.423607 4.348564 2.780474 2.741968 6.879445 5.644956 6.402305 7.814792 5.343902 3.724461 2.158713 7.242607 8.842107 7.939666 9.875803 9.073890 4.093300 1.092024 9.983808 4.677134 3.661166 3.077294 2.512915 8.251790 8.973514 7.337793 4.555676 5.001456 3.487146 1.774801 0.000000 5.186972 3.976236 4.931979 4.001890 2.679788 7.967802 6.701530 7.134577 9.039926 6.163721 5.081089 2.155929 8.164397 10.132977 9.174236 11.241781 10.385163 5.736787 1.092851 11.360205 5.895575 4.877723 2.513412 3.077666 9.167864 10.229866 8.482030 6.195585 6.628061 5.225497 1.773737 1.779492 0.000000 9.119425 8.740083 7.932605 8.283270 10.123679 4.579779 5.742732 6.377852 3.385682 6.624445 7.817047 10.457326 5.087475 2.143551 3.876996 1.084063 3.397525 7.356242 11.256240 2.154574 7.156730 8.759380 11.147025 9.611322 4.712160 2.469301 4.959106 6.488505 7.256573 8.217722 11.697021 10.724546 12.118369 0.000000 6.801698 7.161636 7.146632 6.720975 8.736856 4.573305 4.907545 6.706266 3.385192 6.176567 5.733512 9.525702 5.789777 3.877069 2.143160 3.397497 1.084109 5.761133 10.088218 2.154784 4.811901 6.293465 10.378383 9.036441 6.124151 4.960132 2.480005 5.478504 5.313569 6.828341 10.832513 9.384104 10.675218 4.296880 0.000000 8.818531 8.846673 8.461483 8.319599 10.372729 5.288662 6.109748 7.423792 3.864135 7.273652 7.482190 10.941690 6.234018 3.401177 3.401233 2.153516 2.154238 7.144773 11.580113 1.084018 6.689506 8.216399 11.752469 10.258298 6.181206 4.295468 4.301589 6.568330 6.736352 8.122599 12.173982 10.904539 12.316316 2.484050 2.484953 0.000000 C12H16N3O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9759,.4916,2.4636;2.2473,-.0114,.6137;1.4696,-1.3945,.1245;1.8562,1.034,-.5273;3.733,-.4473,.2657;-1.9105,-1.0983,-.1006;-.7015,-.4883,.088;-.4298,-2.7169,-.2115;-3.1252,-.3545,-.072;.1272,-1.5067,.0092;1.0301,2.2341,-.3377;4.1866,-.7707,-1.103;-1.7194,-2.4219,-.2731;-4.2206,-.7883,-.8202;-3.1994,.8003,.7074;-5.4084,-.0625,-.7677;-4.3886,1.5241,.7372;.451,2.5943,-1.6841;4.9625,.3941,-1.673;-5.4964,1.0948,.0059;.2502,2.0122,.3893;1.6831,3.0161,.0547;4.8083,-1.657,-.9779;3.3221,-1.0314,-1.7153;-2.5279,-3.1193,-.4216;-4.1472,-1.6695,-1.4461;-2.3397,1.1188,1.2825;-.1944,1.7934,-2.0526;-.1475,3.5047,-1.5845;1.2423,2.7794,-2.415;5.3508,.1166,-2.658;4.3235,1.2723,-1.7868;5.8078,.6486,-1.0288;-6.2612,-.3971,-1.3475;-4.4488,2.4221,1.3415;-6.4207,1.6604,.0352; 0.5535697 0.1569524 0.1479904 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= 940 RedAO= T EigKep= 1.28D-06 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 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= 1042 1040 1040 1040 1042 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.79212503317 -1596.88474815403 -0.092623120863 -1596.88251071441 0.002237439623 -1596.88695327338 -0.004442558976 -1596.88699855178 -0.000045278398 -1596.88700483748 -0.000006285696 -1596.88700585260 -0.000001015121 -1596.88700588546 -0.000000032866 -1596.88700590294 -0.000000017476 -1596.88700590345 -0.000000000507 -1596.88700590352 -0.000000000077 -1596.88700590361 -0.000000000084 -1596.88700590 12 1.591816319146e+03 -7.563096376839e+03 2.472571251052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244450476 LenY= 4243325816 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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0.07827 0.08233 0.08770 0.08826 0.09323 0.09761 0.09991 0.10415 0.10816 0.11132 0.11536 0.11679 0.12187 0.12525 0.12729 0.12954 0.13366 0.13913 0.14113 0.14307 0.14613 0.14742 0.15144 0.15633 0.15675 0.16076 0.16236 0.16649 0.16857 0.17363 0.17550 0.17975 0.18431 0.19095 0.19254 0.19454 0.19687 0.19803 0.20016 0.20294 0.20648 0.20880 0.21228 0.21578 0.21701 0.21888 0.22006 0.22268 0.22487 0.22758 0.23167 0.23236 0.23612 0.23863 0.24079 0.24422 0.24747 0.25013 0.25406 0.25545 0.26035 0.26293 0.26930 0.27154 0.27515 0.27731 0.27866 0.28415 0.28648 0.28945 0.29315 0.29841 0.30588 0.30813 0.30963 0.31685 0.31920 0.32147 0.32303 0.32572 0.32826 0.33259 0.33732 0.33946 0.34498 0.34654 0.35065 0.35138 0.35757 0.35997 0.36017 0.36432 0.37035 0.37430 0.37818 0.38166 0.38781 0.39014 0.39990 0.40089 0.40387 0.40802 0.41514 0.41725 0.42461 0.42867 0.43232 0.44061 0.44568 0.44624 0.44757 0.44899 0.46009 0.46295 0.46364 0.47133 0.47440 0.47812 0.48157 0.48681 0.49103 0.49398 0.49885 0.50247 0.51296 0.51331 0.52215 0.52673 0.53392 0.53506 0.54002 0.54298 0.54642 0.55133 0.55851 0.56285 0.56412 0.56655 0.56847 0.57373 0.57912 0.58009 0.58537 0.58841 0.59150 0.59533 0.59956 0.60233 0.60306 0.60553 0.61610 0.61796 0.62287 0.62618 0.63174 0.63582 0.63765 0.64177 0.64843 0.64960 0.65883 0.65947 0.66876 0.67274 0.67535 0.68002 0.68673 0.69320 0.70012 0.70272 0.70831 0.70960 0.71491 0.71642 0.72224 0.72787 0.73000 0.73576 0.73904 0.74376 0.74824 0.75349 0.75804 0.77057 0.77098 0.77235 0.77987 0.78679 0.78950 0.80073 0.80639 0.80833 0.81725 0.81986 0.82993 0.83651 0.83897 0.84844 0.85467 0.85573 0.85877 0.86995 0.87548 0.87712 0.88090 0.88278 0.88835 0.90244 0.91438 0.91480 0.92495 0.92753 0.93495 0.93723 0.94209 0.94969 0.95571 0.95656 0.96586 0.97132 0.97676 0.97912 0.98660 0.98926 0.99710 1.00689 1.01193 1.01754 1.02443 1.02994 1.03383 1.03675 1.05084 1.05629 1.06220 1.06462 1.06835 1.08150 1.08949 1.09260 1.09596 1.10078 1.10385 1.11179 1.11622 1.11971 1.12135 1.13038 1.13267 1.13470 1.13562 1.14266 1.14342 1.14926 1.15487 1.15701 1.16253 1.16691 1.17350 1.17699 1.18620 1.19049 1.19224 1.19812 1.20058 1.20778 1.21412 1.21980 1.22170 1.22605 1.23170 1.23778 1.24122 1.24474 1.24774 1.25142 1.26642 1.26888 1.27115 1.28002 1.28475 1.28796 1.29417 1.29526 1.29704 1.30090 1.30448 1.30814 1.31300 1.31866 1.32679 1.33220 1.34096 1.34451 1.34830 1.35446 1.35590 1.36542 1.36922 1.37750 1.37997 1.38752 1.39420 1.39526 1.39946 1.41221 1.41468 1.41639 1.41870 1.42297 1.42831 1.43421 1.44395 1.44433 1.44739 1.46559 1.46742 1.47623 1.47916 1.49079 1.49299 1.50825 1.50935 1.51177 1.51845 1.53349 1.53619 1.54222 1.55524 1.56140 1.56635 1.57115 1.58375 1.58619 1.59759 1.59999 1.61639 1.62425 1.63331 1.65014 1.66133 1.66750 1.67740 1.68104 1.68766 1.69305 1.70114 1.70602 1.72176 1.72990 1.73971 1.75403 1.76059 1.77413 1.77891 1.78771 1.80180 1.80931 1.81444 1.82427 1.82782 1.83530 1.85492 1.86557 1.87973 1.88333 1.88723 1.91063 1.91824 1.92530 1.93388 1.94063 1.94825 1.95756 1.97533 1.98158 1.99103 1.99588 2.00439 2.00996 2.01577 2.02363 2.02819 2.03281 2.05121 2.05385 2.06753 2.08394 2.08736 2.09513 2.11060 2.12346 2.12374 2.12806 2.14221 2.15004 2.15652 2.16058 2.17065 2.17790 2.19407 2.20791 2.21861 2.22904 2.23989 2.24577 2.26779 2.27180 2.28297 2.28871 2.29976 2.31809 2.33392 2.34020 2.34256 2.35668 2.37327 2.38425 2.39729 2.41483 2.42576 2.43207 2.44393 2.45122 2.45893 2.47166 2.48831 2.50645 2.51734 2.53119 2.54851 2.55498 2.57222 2.57828 2.62394 2.63104 2.65978 2.66225 2.69125 2.69309 2.71140 2.72230 2.72793 2.74169 2.75602 2.76760 2.78637 2.79447 2.80583 2.80927 2.81525 2.82355 2.83268 2.83431 2.85210 2.85641 2.86118 2.87724 2.88172 2.89025 2.90157 2.91541 2.91764 2.92328 2.92931 2.94344 2.94901 2.95296 2.95757 2.96123 2.97360 2.98182 2.99086 3.00854 3.02492 3.03861 3.04927 3.05581 3.06665 3.07778 3.08570 3.08644 3.09170 3.10858 3.11186 3.12239 3.12855 3.14477 3.15272 3.17385 3.17745 3.19213 3.20932 3.21770 3.22350 3.22709 3.23902 3.24010 3.25018 3.25125 3.25434 3.25907 3.27631 3.28316 3.30140 3.30906 3.31328 3.32288 3.33821 3.34583 3.35365 3.35727 3.36466 3.37155 3.37428 3.38569 3.38672 3.40026 3.40741 3.41525 3.44751 3.46172 3.47543 3.50227 3.51886 3.53005 3.53649 3.54594 3.54878 3.57187 3.57845 3.58502 3.59518 3.60400 3.61253 3.62250 3.62849 3.63920 3.64827 3.65758 3.66628 3.66965 3.67627 3.69686 3.70222 3.70810 3.73882 3.74234 3.75579 3.76605 3.77365 3.78831 3.79745 3.80239 3.81654 3.82412 3.84232 3.85795 3.86619 3.87395 3.89240 3.89698 3.91128 3.92869 3.94219 3.95108 3.96981 3.98954 4.01034 4.03422 4.06249 4.06964 4.08220 4.10121 4.10563 4.11267 4.13460 4.14879 4.16078 4.16761 4.18133 4.19047 4.19934 4.20433 4.22058 4.22860 4.24104 4.26031 4.27706 4.28562 4.29240 4.30448 4.30746 4.31618 4.32103 4.32449 4.32642 4.33162 4.33605 4.34487 4.35117 4.37024 4.37869 4.38006 4.38489 4.39182 4.40263 4.41747 4.42854 4.43760 4.44750 4.46300 4.46676 4.47342 4.49161 4.50689 4.51753 4.52711 4.53417 4.53501 4.54332 4.55844 4.56253 4.57581 4.58962 4.60224 4.61093 4.62765 4.64124 4.64594 4.67708 4.69324 4.70183 4.70768 4.71982 4.72427 4.74427 4.75131 4.75896 4.78769 4.80608 4.81237 4.82411 4.84619 4.85714 4.87285 4.88405 4.90746 4.91128 4.92496 4.97417 5.01275 5.01858 5.09892 5.11207 5.12722 5.13293 5.15082 5.16055 5.18024 5.18674 5.22239 5.22479 5.23854 5.26121 5.28524 5.31777 5.32753 5.34299 5.35147 5.36537 5.37934 5.40946 5.42316 5.43992 5.47167 5.47972 5.49931 5.53471 5.54286 5.55067 5.57033 5.58807 5.66406 5.68308 5.69760 5.72357 5.75401 5.75665 5.76729 5.79489 5.81546 5.84151 5.87045 5.90568 5.91983 5.92044 5.94426 5.94848 5.96937 5.97908 5.98866 6.01659 6.15953 6.21266 6.25428 6.27449 6.32183 6.34961 6.37563 6.52066 6.65155 6.67250 6.71880 6.91387 7.08062 7.08824 7.13960 7.15970 7.16596 7.19679 7.20542 7.21635 7.22307 7.22747 7.26070 7.29835 7.30931 7.32854 7.33984 7.34571 7.36635 7.40146 7.42539 7.42734 7.43452 7.44124 7.44422 7.45743 7.47386 7.48296 7.54722 7.57627 7.61403 7.63862 7.65434 7.73167 7.75646 7.85489 7.88183 7.89658 7.89872 7.92147 7.94800 7.96537 7.97053 7.97428 7.97700 8.02282 8.05392 8.12844 8.15475 8.19161 8.22210 8.22840 8.23454 8.25407 8.27297 8.27796 8.28716 8.31429 8.36679 8.41191 8.45684 8.46739 8.62778 9.38051 10.20162 10.44724 10.53507 10.54944 10.56782 10.59272 10.67185 10.70515 10.78835 10.97450 11.00822 11.12575 11.36946 11.51191 12.29416 14.24471 14.25991 14.31689 14.37723 14.40820 14.41521 14.42135 14.44019 14.46874 14.51899 14.53583 14.54642 14.74670 14.81004 14.82979 14.88493 14.93530 15.05924 17.50189 17.55449 17.82935 23.97623 24.21936 24.25938 24.50899 24.52350 24.95246 24.97933 25.00222 25.21483 25.38260 25.40482 25.80081 36.17198 36.25038 36.34953 50.16822 50.19869 50.25298 164.35971 189.39575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.766738 1.071643 -0.657196 -0.478113 -0.427415 -0.444125 -0.563636 -1.017827 0.329313 1.132208 0.181046 0.116298 0.551850 -0.058682 0.085255 -0.190025 -0.234822 -0.633995 -0.520685 -0.281609 0.204806 0.170547 0.168039 0.201435 0.228250 0.159992 0.194214 0.176583 0.165159 0.159071 0.164368 0.179456 0.168638 0.156040 0.155335 0.155323 -0.00000 -5.2562 2.3446 -5.9395 8.2706 -102.5537 -128.5122 -138.9549 3.4938 -12.4494 3.3258 20.7866 -5.1719 -15.6146 3.4938 -12.4494 3.3258 -44.2109 40.5997 -33.4472 -18.5134 -17.1707 -84.2879 1.0146 -4.7765 -6.7111 -17.8980 -6659.1403 -1659.9698 -1171.7163 -140.5107 -76.1010 58.5715 1.3270 -81.4580 4.5488 -1408.8063 -1476.7457 -459.5287 105.6210 -21.8083 -3.8429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-01-15T00:00:00.000 0 Single Point Triazophos CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.8870059 RMSD=2.338e-09 Dipole=-1.8954169,-0.9375697,2.4730823 Quadrupole=16.4626064,-3.8121791,-12.6504273,-0.7270965,7.8750778,2.7185083 PG=C01 [X(C12H16N3O3P1S1)] 0 1.960999254 -0.5166386125 -2.5997754494 0 2.278696386 0.0957452992 -0.7906720684 0 1.4309216227 1.4475243851 -0.3313206118 0 2.0102971565 -0.9142787418 0.4157293911 0 3.7451847618 0.6455005168 -0.534379696 0 -1.9080029771 0.941115048 0.067235389 0 -0.669702989 0.4033774218 -0.1492115778 0 -0.537434833 2.6573072789 0.0312473042 0 -3.0692955726 0.1185321958 0.1314526989 0 0.0904192479 1.4767432943 -0.1580380456 0 1.2603100201 -2.1742191708 0.3225167863 0 4.2355326207 1.0666438621 0.7944240151 0 -1.7999646346 2.2815307082 0.1676341983 0 -4.1576811851 0.5163845962 0.9092977527 0 -3.0989157269 -1.0765543769 -0.588040826 0 -5.2944867239 -0.2877700645 0.9475042857 0 -4.2362677037 -1.8775647615 -0.5271937703 0 0.7668420267 -2.5033688291 1.7103546308 0 5.1132651764 -0.0142391928 1.3816436193 0 -5.3374323739 -1.4858301182 0.2345493356 0 0.4357778338 -2.0410942293 -0.3764828655 0 1.9470434011 -2.9302518409 -0.0628808359 0 4.7892823218 1.9844988116 0.5982423258 0 3.3831171585 1.30041014 1.4339134357 0 -2.6468055385 2.9306998818 0.3210938489 0 -4.1169592848 1.430956128 1.4885800615 0 -2.2457114384 -1.3662693942 -1.1874476495 0 0.0852819164 -1.7291374582 2.0706249954 0 0.2279913647 -3.4551033793 1.6823810149 0 1.6003241398 -2.5988530013 2.4109700542 0 5.5248057534 0.3375017285 2.3328954574 0 4.5411952242 -0.9257703576 1.567015974 0 5.9447224062 -0.2447396907 0.7109194133 0 -6.1416610846 0.0187933744 1.5504191043 0 -4.2616927666 -2.8069938112 -1.0846945706 0 -6.221473697 -2.1118203839 0.2758136112