Gaussian 16 GINC-HAMILTON10 ALCAMI Optimization Azinphos-ethyl CONF345 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 90 90 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C12H16N3O3PS2)] C1[X(C12H16N3O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 329.2504609999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5995,1.5641,-1.5396;3.9169,.5768,.5569;2.1964,.121,-.1663;2.0579,-1.228,-1.0002;1.0062,-.0462,.8949;-1.071,-1.5161,-1.4011;-1.013,.7576,-1.2748;-1.425,1.94,-.7836;-2.2976,2.0006,.101;.051,.8899,-2.2397;-2.4864,-.4164,.1489;-1.4781,-.4914,-.8917;-2.8582,.8453,.6119;-3.0609,-1.5626,.6961;-3.8085,.9695,1.627;2.1398,-2.5197,-.3548;.8319,.8631,1.9983;-3.9987,-1.4334,1.6992;-4.3712,-.1679,2.1639;2.2003,-3.5741,-1.4275;-.0388,.2004,3.0358;.2308,-.0664,-2.7188;-.2381,1.6082,-3.0059;-2.7699,-2.5405,.3366;-4.0845,1.9556,1.9772;3.0303,-2.554,.278;1.2639,-2.6615,.2799;1.8072,1.1145,2.4213;.3772,1.7851,1.629;-4.4499,-2.3172,2.1298;-5.1073,-.0826,2.9522;1.3156,-3.5459,-2.0641;3.0869,-3.4635,-2.0522;2.2423,-4.5565,-.9569;-.1853,.8907,3.8668;-1.0213,-.0591,2.6419;.4299,-.7015,3.4297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489046/Gau-29770.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489046/" chk=opt-b3lyp-pople.chk #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 Azinphos-ethyl CONF345 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.0796 1.8282 1.9212 1.592 1.6033 1.4463 1.4404 1.2146 1.3451 1.4425 1.3867 1.244 1.382 1.0846 1.0894 1.4509 1.3944 1.3941 1.396 1.3792 1.0818 1.3779 1.0822 1.5054 1.0929 1.0909 1.5078 1.0925 1.0923 1.3987 1.0817 1.082 1.0903 1.0902 1.0901 1.0902 1.0899 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 103.8899 109.9364 102.5428 107.2411 118.4337 116.1267 101.1713 121.2074 122.0782 112.9293 126.0232 120.9874 121.1527 120.4461 113.7333 110.73 104.5372 109.6813 109.5839 108.3415 118.049 121.6965 120.2462 122.1081 125.2658 112.6235 121.6973 118.0702 120.2289 119.2526 120.1286 120.6187 119.1998 119.337 121.4629 108.0479 109.4215 109.2777 110.9704 110.8402 108.2625 108.6359 109.5008 108.9141 110.5034 111.3024 107.9565 120.4984 119.7771 119.7245 120.5742 119.778 119.6478 111.4313 111.7101 108.97 108.8234 107.8629 107.9068 108.8962 112.1219 111.3461 107.7619 107.8264 108.7343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 31 174.445 47.6054 -58.4676 63.9481 -60.0916 -176.5618 -168.5234 70.2988 -57.8254 -81.1641 42.1935 171.7942 -170.8052 -49.8744 68.5066 -161.2239 -40.4559 77.3883 -176.9435 0.2402 64.6178 -170.7771 -51.9626 -112.7254 11.8797 130.6943 178.6775 -0.7621 -4.3483 176.2121 0.6319 -0.9089 178.401 -178.9782 0.4405 2.0639 -178.5174 0.3225 -178.9727 179.2962 0.0009 178.9005 -0.9623 -0.0349 -179.8977 -179.2662 0.5268 0.0543 179.8472 0.0139 179.9958 179.876 -0.1421 -0.0756 179.8926 -179.864 0.1042 -59.9721 61.9906 -178.8782 -179.9334 -57.9708 61.1604 59.7357 -178.3016 -59.1704 -179.1984 -60.041 62.0391 60.6542 179.8116 -58.1083 -59.2862 59.8712 -178.0487 0.0421 -179.9262 -179.9399 0.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 926 603 2330.5099546395 37 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= 582 RedAO= T EigKep= 1.00D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.01D-07 NBFU= 581 Berny optimization. local minimum Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00370 0.00643 0.00722 0.01029 0.01254 0.01557 0.01588 0.01921 0.01994 0.02100 0.02179 0.02193 0.02214 0.02245 0.02279 0.02293 0.02311 0.02796 0.03713 0.04596 0.05327 0.05495 0.05686 0.05767 0.05791 0.05886 0.05979 0.06001 0.06688 0.07353 0.08390 0.11116 0.11272 0.11772 0.13365 0.13515 0.13665 0.14082 0.15433 0.15752 0.15957 0.15996 0.16000 0.16002 0.16002 0.16010 0.16025 0.16047 0.16325 0.16627 0.18796 0.22005 0.22120 0.22614 0.23013 0.23177 0.23545 0.24439 0.24734 0.24985 0.25277 0.25377 0.25596 0.26621 0.27358 0.30546 0.31849 0.32023 0.34425 0.34543 0.34684 0.34716 0.34791 0.34799 0.34812 0.34880 0.34962 0.34991 0.35352 0.35504 0.35733 0.35762 0.35783 0.35792 0.36634 0.38041 0.38788 0.39415 0.40229 0.40886 0.43049 0.44318 0.45213 0.46658 0.46938 0.48388 0.49085 0.49251 0.50585 0.53874 0.54885 0.81411 0.98323 1.22920 -1.81324272e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D76 D77 D78 D79 4.00066 3.50952 3.68948 3.02555 3.05027 2.77729 2.76512 2.31219 2.58735 2.74473 2.65214 2.38025 2.63287 2.05038 2.05863 2.75093 2.65578 2.64546 2.65129 2.61852 2.04608 2.61593 2.04749 2.85172 2.06546 2.06164 2.85456 2.06418 2.06358 2.65566 2.04794 2.04811 2.06452 2.06522 2.06745 2.06720 2.06253 2.06521 1.78494 1.94513 1.77311 1.87551 2.06572 2.02290 1.75382 2.13826 2.15671 1.97981 2.19762 2.10505 2.10414 2.10377 1.99080 1.91522 1.81942 1.89826 1.91356 1.92548 2.06483 2.12182 2.09618 2.12514 2.19164 1.96640 2.12747 2.05839 2.09732 2.08392 2.08229 2.11692 2.08153 2.07851 2.12315 1.86746 1.89171 1.88229 1.95312 1.95419 1.91220 1.88187 1.90208 1.87826 1.94341 1.95604 1.90036 2.10293 2.09186 2.08839 2.10446 2.09048 2.08824 1.93150 1.93571 1.90501 1.90386 1.89345 1.89343 1.90340 1.94215 1.93166 1.89150 1.89379 1.90031 3.07173 0.85553 -0.97753 1.16639 -0.96824 -3.03030 -2.85595 1.29208 -0.92819 -1.33050 0.85764 3.10597 -3.08378 -0.97464 1.09417 -2.71106 -0.59927 1.45888 -3.04814 0.05288 1.16881 -2.97047 -0.86372 -1.93461 0.20929 2.31605 3.07991 -0.06046 -0.10493 3.03789 0.00536 -0.04841 3.09567 -3.12502 0.01529 0.04518 -3.09770 0.03559 -3.10855 -3.13417 0.00488 3.10640 -0.02446 -0.00609 -3.13695 3.14054 -0.00282 0.00139 3.14122 0.00111 -3.13719 3.13175 -0.00655 -0.00641 3.13776 3.13700 -0.00202 -1.05014 1.06536 -3.13270 -3.11980 -1.00430 1.08082 1.00867 3.12416 -1.07390 -3.10358 -1.01791 1.09754 1.09386 -3.10366 -0.98821 -1.03962 1.04605 -3.12169 0.00522 -3.13895 -3.13966 -0.00064 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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1.91354 1.92547 2.06483 2.12182 2.09618 2.12514 2.19165 1.96640 2.12748 2.05839 2.09731 2.08392 2.08229 2.11692 2.08153 2.07850 2.12315 1.86746 1.89175 1.88225 1.95312 1.95419 1.91220 1.88186 1.90207 1.87828 1.94343 1.95602 1.90035 2.10293 2.09185 2.08839 2.10446 2.09047 2.08824 1.93150 1.93572 1.90500 1.90386 1.89344 1.89344 1.90340 1.94215 1.93165 1.89151 1.89378 1.90031 3.07163 0.85543 -0.97763 1.16654 -0.96806 -3.03015 -2.85558 1.29248 -0.92777 -1.33028 0.85784 3.10618 -3.08323 -0.97406 1.09475 -2.71136 -0.59957 1.45858 -3.04815 0.05277 1.16871 -2.97058 -0.86387 -1.93461 0.20928 2.31599 3.07999 -0.06035 -0.10497 3.03788 0.00541 -0.04839 3.09570 -3.12502 0.01526 0.04516 -3.09774 0.03556 -3.10858 -3.13419 0.00486 3.10643 -0.02442 -0.00607 -3.13692 3.14054 -0.00283 0.00140 3.14122 0.00111 -3.13719 3.13174 -0.00656 -0.00639 3.13778 3.13702 -0.00199 -1.05010 1.06540 -3.13265 -3.11981 -1.00431 1.08082 1.00866 3.12416 -1.07389 -3.10387 -1.01819 1.09725 1.09357 -3.10393 -0.98849 -1.03991 1.04578 -3.12197 0.00520 -3.13896 -3.13968 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001727 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.066220e-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 R38 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.1171 1.8572 1.9524 1.6011 1.6141 1.4697 1.4632 1.2236 1.3692 1.4524 1.4035 1.2596 1.3933 1.085 1.0894 1.4557 1.4054 1.3999 1.403 1.3857 1.0827 1.3843 1.0835 1.5091 1.093 1.091 1.5106 1.0923 1.092 1.4053 1.0837 1.0838 1.0925 1.0929 1.094 1.0939 1.0914 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 102.2697 111.4476 101.5918 107.4589 118.3573 115.9037 100.4863 122.5135 123.5704 113.4346 125.9145 120.6102 120.5582 120.5372 114.0644 109.7341 104.245 108.7623 109.6391 110.3221 118.3061 121.5715 120.102 121.7615 125.572 112.6665 121.8951 117.9371 120.1676 119.3999 119.3067 121.2904 119.2628 119.0897 121.6474 106.9974 108.387 107.8472 111.9055 111.9669 109.5609 107.8231 108.981 107.6162 111.3494 112.0728 108.8824 120.4892 119.8545 119.656 120.5768 119.7755 119.6475 110.667 110.9083 109.1488 109.0829 108.4867 108.4857 109.0568 111.2768 110.6759 108.3748 108.5061 108.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 175.9969 49.0185 -56.0086 66.8294 -55.4762 -173.6237 -163.634 74.0307 -53.1812 -76.2318 49.1389 177.9591 -176.6875 -55.8426 62.6916 -155.3321 -34.3359 83.5875 -174.6457 3.03 66.9678 -170.1954 -49.4874 -110.8451 11.9917 132.6997 176.4658 -3.4639 -6.0121 174.0582 0.3074 -2.7739 177.369 -179.0502 0.8763 2.5885 -177.4851 2.0391 -178.1069 -179.5746 0.2794 177.9836 -1.4015 -0.3488 -179.7338 179.9394 -0.1618 0.0798 179.9785 0.0635 -179.7479 179.436 -0.3754 -0.367 179.7806 179.7369 -0.1155 -60.1683 61.0405 -179.4907 -178.7511 -57.5423 61.9266 57.7924 179.0012 -61.53 -177.8218 -58.3218 62.8843 62.6735 -177.8265 -56.6204 -59.5658 59.9343 -178.8597 0.299 -179.8485 -179.8893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471372509 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 0 329.2504609999998 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0.4033174 0.1842198 0.1778488 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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 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= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.68D-07 NBFU= 581 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 3.02490900e+00 1.34586544e+00 8.46490259e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 0.005110132 0.010291396 -0.006300576 0.015876147 0.002504587 0.007026865 -0.002474706 -0.000060380 -0.004197512 -0.002415817 0.001207560 -0.004935438 -0.003501487 -0.007442319 -0.001145036 0.006236330 -0.013701357 -0.007221854 0.003572506 -0.003856022 -0.005187337 0.008585852 0.015050104 -0.009455757 -0.011514357 0.008734352 0.012207688 -0.000078052 -0.002275755 -0.009346643 0.001916801 -0.003983652 -0.002159476 -0.007082550 0.000600384 0.006453428 -0.002257085 0.000530097 0.003031828 0.000618651 -0.004864080 -0.000834220 -0.002518508 0.004130897 0.002639427 0.000838821 -0.010833665 0.004788659 -0.002146760 0.007645300 0.009481624 -0.002122912 -0.003777769 0.001992392 -0.003425276 0.000545378 0.003847020 0.000151570 -0.002108013 -0.002393360 -0.002094984 -0.001113772 0.001415363 0.000163129 -0.001752002 0.002173134 -0.000296582 0.001428250 0.000380332 0.001185284 -0.000005033 -0.001155828 0.000083881 0.001053317 0.000018311 0.001186349 0.001233124 -0.000131218 -0.001829130 0.002373682 -0.000018733 0.000435523 -0.000690859 -0.000431545 -0.000924991 0.000171614 -0.002074740 -0.000654416 -0.001142722 0.000740433 -0.000965290 0.000140830 0.001031735 -0.001728812 0.001302085 -0.000672321 0.001631510 0.001475266 -0.000790467 0.000137526 -0.002440079 0.001489973 -0.000220020 0.002013302 0.001769962 -0.000955492 -0.000503508 -0.001687506 0.001477216 -0.001880534 -0.000348606 0.015876147 0.004646704 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1994.99026022109 -1994.99026080512 -0.000000584030 -1994.99026080881 -0.000000003693 -1994.99026081116 -0.000000002345 -1994.99026081151 -0.000000000357 -1994.99026081144 0.000000000074 -1994.99026081152 -0.000000000082 -1994.99026081156 -0.000000000034 -1994.99026081 8 1.989840506473e+03 -9.344641134827e+03 3.040260194778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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) PT125520.300S 2024-09-17T14:23:54.000 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 37 S 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 0.370021 -0.354127 -0.441783 0.045046 -0.017851 -0.301070 0.487277 -0.294499 0.042355 -0.571588 1.469978 -0.548208 -0.261065 -0.700893 -0.243260 -0.176260 -0.051425 -0.209912 -0.151263 -0.492968 -0.645973 0.277213 0.250541 0.174163 0.173825 0.203816 0.199433 0.203822 0.203551 0.173099 0.173584 0.163656 0.162939 0.165180 0.174650 0.178967 0.169030 -0.00000 -88.87116 -88.81608 -77.19732 -19.16369 -19.16169 -19.12064 -14.42218 -14.41759 -14.37831 -10.30884 -10.25599 -10.23778 -10.23239 -10.23074 -10.21390 -10.19992 -10.19945 -10.19867 -10.19821 -10.16154 -10.16007 -7.95776 -7.90392 -6.67930 -5.92157 -5.91779 -5.91160 -5.86828 -5.86069 -5.86039 -4.84157 -4.84098 -4.83939 -1.11475 -1.08544 -1.06314 -1.04171 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1.97459 1.98602 2.00439 2.01613 2.02514 2.04549 2.04894 2.06904 2.07233 2.07619 2.07786 2.09285 2.10740 2.13079 2.15195 2.18010 2.18272 2.19574 2.20430 2.25465 2.27319 2.28687 2.29299 2.31228 2.32026 2.33831 2.34797 2.35217 2.35733 2.40594 2.42750 2.43546 2.46439 2.47420 2.47872 2.48284 2.50666 2.51352 2.52693 2.53085 2.54171 2.55465 2.58566 2.58783 2.60044 2.60307 2.61103 2.62964 2.64810 2.65496 2.65999 2.67619 2.68691 2.69454 2.71351 2.72637 2.73769 2.74607 2.75286 2.75684 2.76278 2.77639 2.77980 2.78864 2.79821 2.80704 2.82571 2.82945 2.84938 2.86172 2.86750 2.87187 2.87384 2.88742 2.90322 2.90872 2.92055 2.92812 2.93087 2.93962 2.94790 2.96148 2.99234 2.99646 3.02196 3.04164 3.09265 3.10815 3.12071 3.17018 3.18343 3.20317 3.24328 3.24849 3.28793 3.32524 3.34989 3.35995 3.36447 3.40256 3.43896 3.45211 3.47092 3.53764 3.55032 3.61606 3.64067 3.69481 3.77709 3.80557 3.81683 3.82177 3.82653 3.83097 3.83220 3.84575 3.86220 3.92903 3.95773 3.97735 4.01383 4.02100 4.03555 4.03892 4.07715 4.16446 4.21163 4.22977 4.24830 4.32539 4.59099 4.82656 4.85991 4.92448 5.10030 5.11715 5.14457 5.16184 5.23129 5.26127 5.46622 5.52104 5.67787 5.85730 7.17030 7.92945 7.98161 13.95921 13.98611 14.04672 17.35127 17.35294 17.36390 17.44754 17.48037 17.51214 23.63515 23.84280 23.85830 23.87361 23.91414 23.92933 23.94769 23.97702 24.00018 24.03058 24.08631 24.17126 35.43850 35.49650 35.68627 49.90669 49.92575 50.07059 163.30431 189.12056 189.17857 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 0.332451 -0.320956 -0.397563 0.041626 -0.037838 -0.299498 0.449243 -0.241968 0.055074 -0.577593 1.715062 -0.674803 -0.502979 -0.790512 -0.080295 -0.212279 0.006079 -0.175902 -0.184858 -0.490024 -0.679116 0.280150 0.251538 0.175955 0.177081 0.207698 0.206737 0.200296 0.193364 0.175411 0.176198 0.164375 0.164151 0.166745 0.176456 0.179470 0.171024 -0.00000 3.19912565e+00 1.58832721e+00 5.98641926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1314 4.0371 1.5216 9.2050 -143.7806 -148.5724 -140.2093 -3.8767 16.2478 4.2139 0.4068 -4.3850 3.9782 -3.8767 16.2478 4.2139 180.2237 67.6808 -24.3204 -9.6597 66.0651 24.5299 10.6854 -9.0989 22.8433 -9.1448 -5560.6705 -1966.3970 -1619.2590 -75.5763 323.8039 -23.3033 6.3993 57.3346 26.1536 -1241.0113 -1278.6928 -626.1725 33.1337 54.5621 -9.3997 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1994.9902608 5.177E-9 5.892E-6 -6.0447203,-2.4938825,8.5386028,-2.919233,-10.2032121,-1.8218271 C01 [X(C12H16N3O3P1S2)] -3.0803483 -1.3625989 1.3305409 -0.000004737 -0.000003918 0.000002968 0.000009318 0.000005818 -0.000002030 -0.000011155 0.000008693 -0.000021520 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6699,1.5965,-1.5135;3.9543,.5791,.7365;2.2539,.1246,-.1084;2.1752,-1.2101,-.9892;1.0096,-.1102,.8926;-.972,-1.5313,-1.2888;-.9799,.7653,-1.2988;-1.4697,1.9826,-.908;-2.3615,2.0596,-.0218;.1252,.8612,-2.2363;-2.441,-.3761,.1931;-1.4214,-.4855,-.8401;-2.8613,.9075,.5814;-2.9748,-1.509,.8189;-3.8128,1.0593,1.6013;2.1497,-2.5518,-.3898;.647,.8178,1.9642;-3.9129,-1.351,1.8264;-4.3287,-.0672,2.2186;2.1573,-3.5434,-1.5273;-.1017,.0369,3.0184;.3386,-.1284,-2.6268;-.1402,1.5387,-3.0471;-2.6385,-2.4915,.5127;-4.1241,2.0571,1.8869;3.0284,-2.6598,.2512;1.2448,-2.6308,.2145;1.5573,1.2637,2.3712;.0331,1.6067,1.5246;-4.3279,-2.2227,2.3186;-5.0614,.0407,3.0099;1.2827,-3.4032,-2.1668;3.0621,-3.4374,-2.131;2.1296,-4.558,-1.1191;-.417,.7201,3.8124;-.9907,-.4397,2.6015;.5391,-.7322,3.4568; Gaussian 16 GINC-HAMILTON10 ALCAMI Optimization Azinphos-ethyl CONF345 octanol EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6699,1.5965,-1.5135;3.9543,.5791,.7366;2.2539,.1246,-.1084;2.1752,-1.2101,-.9892;1.0096,-.1102,.8926;-.972,-1.5313,-1.2888;-.9799,.7653,-1.2988;-1.4697,1.9826,-.908;-2.3615,2.0596,-.0218;.1252,.8612,-2.2363;-2.441,-.3761,.1931;-1.4214,-.4855,-.8401;-2.8613,.9075,.5814;-2.9748,-1.509,.8189;-3.8128,1.0593,1.6013;2.1497,-2.5518,-.3898;.647,.8178,1.9642;-3.9129,-1.351,1.8264;-4.3287,-.0672,2.2186;2.1573,-3.5434,-1.5273;-.1017,.0369,3.0184;.3386,-.1284,-2.6268;-.1402,1.5387,-3.0471;-2.6385,-2.4915,.5127;-4.1241,2.057,1.8869;3.0284,-2.6598,.2512;1.2448,-2.6308,.2145;1.5573,1.2637,2.3712;.0331,1.6067,1.5246;-4.3279,-2.2227,2.3186;-5.0614,.0407,3.0099;1.2827,-3.4032,-2.1668;3.0621,-3.4374,-2.131;2.1296,-4.558,-1.1191;-.417,.7201,3.8124;-.9907,-.4397,2.6015;.5391,-.7322,3.4568; Optimization Azinphos-ethyl CONF345 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 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 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 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 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: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.1171 1.8572 1.9524 1.6011 1.6141 1.4697 1.4632 1.2236 1.3692 1.4524 1.4035 1.2596 1.3933 1.085 1.0894 1.4557 1.4054 1.3999 1.403 1.3857 1.0827 1.3843 1.0835 1.5091 1.093 1.091 1.5106 1.0923 1.092 1.4053 1.0837 1.0838 1.0925 1.0929 1.094 1.0939 1.0914 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 102.2697 111.4476 101.5918 107.4589 118.3573 115.9037 100.4863 122.5135 123.5704 113.4346 125.9145 120.6102 120.5582 120.5372 114.0644 109.7341 104.245 108.7623 109.6391 110.3221 118.3061 121.5715 120.102 121.7615 125.572 112.6665 121.8951 117.9371 120.1676 119.3999 119.3067 121.2904 119.2628 119.0897 121.6474 106.9974 108.387 107.8472 111.9055 111.9669 109.5609 107.8231 108.981 107.6162 111.3494 112.0728 108.8824 120.4892 119.8545 119.656 120.5768 119.7755 119.6475 110.667 110.9083 109.1488 109.0829 108.4867 108.4857 109.0568 111.2768 110.6759 108.3748 108.5061 108.8796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D76 D77 D78 D79 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 31 175.9969 49.0185 -56.0086 66.8294 -55.4762 -173.6237 -163.634 74.0307 -53.1812 -76.2318 49.1389 177.9591 -176.6875 -55.8426 62.6916 -155.3321 -34.3359 83.5875 -174.6457 3.03 66.9678 -170.1954 -49.4874 -110.8451 11.9917 132.6997 176.4658 -3.4639 -6.0121 174.0582 0.3074 -2.7739 177.369 -179.0502 0.8763 2.5885 -177.4851 2.0391 -178.1069 -179.5746 0.2794 177.9836 -1.4015 -0.3488 -179.7338 179.9394 -0.1618 0.0798 179.9785 0.0635 -179.7479 179.436 -0.3754 -0.367 179.7806 179.7369 -0.1155 -60.1683 61.0405 -179.4907 -178.7511 -57.5423 61.9266 57.7924 179.0012 -61.53 -177.8218 -58.3218 62.8843 62.6735 -177.8265 -56.6204 -59.5658 59.9343 -178.8597 0.299 -179.8485 -179.8893 -0.0367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00281 0.00304 0.00345 0.00465 0.00641 0.00798 0.01006 0.01194 0.01537 0.01755 0.01844 0.02018 0.02159 0.02494 0.02563 0.02728 0.02754 0.03171 0.03230 0.04258 0.04325 0.04371 0.04449 0.04497 0.04513 0.04596 0.04957 0.05504 0.06303 0.06491 0.07554 0.08901 0.09403 0.09597 0.10698 0.10786 0.11067 0.11112 0.11660 0.12046 0.12212 0.12228 0.12380 0.12415 0.12788 0.13191 0.13268 0.13721 0.14089 0.14797 0.15555 0.16114 0.16501 0.16505 0.17771 0.18762 0.19203 0.19457 0.19805 0.20691 0.22562 0.23116 0.23318 0.23949 0.24438 0.25350 0.26302 0.26419 0.27447 0.28261 0.28570 0.29183 0.31448 0.31719 0.33274 0.33364 0.33486 0.33513 0.33519 0.33596 0.34073 0.34282 0.34433 0.34486 0.34804 0.34890 0.35125 0.35766 0.35899 0.35940 0.36138 0.36515 0.36923 0.38094 0.38401 0.40488 0.41843 0.42871 0.45142 0.46808 0.50415 0.60849 0.76647 1.38535 Angle between quadratic step and forces= 76.25 degrees. 1 2 0.00062264 0.00000047 0.00000032 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D76 D77 D78 D79 4.00066 3.50952 3.68948 3.02555 3.05027 2.77729 2.76512 2.31219 2.58735 2.74473 2.65214 2.38025 2.63287 2.05038 2.05863 2.75093 2.65578 2.64546 2.65129 2.61852 2.04608 2.61593 2.04749 2.85172 2.06546 2.06164 2.85456 2.06418 2.06358 2.65566 2.04794 2.04811 2.06452 2.06522 2.06745 2.06720 2.06253 2.06521 1.78494 1.94513 1.77311 1.87551 2.06572 2.02290 1.75382 2.13826 2.15671 1.97981 2.19762 2.10505 2.10414 2.10377 1.99080 1.91522 1.81942 1.89826 1.91356 1.92548 2.06483 2.12182 2.09618 2.12514 2.19164 1.96640 2.12747 2.05839 2.09732 2.08392 2.08229 2.11692 2.08153 2.07851 2.12315 1.86746 1.89171 1.88229 1.95312 1.95419 1.91220 1.88187 1.90208 1.87826 1.94341 1.95604 1.90036 2.10293 2.09186 2.08839 2.10446 2.09048 2.08824 1.93150 1.93571 1.90501 1.90386 1.89345 1.89343 1.90340 1.94215 1.93166 1.89150 1.89379 1.90031 3.07173 0.85553 -0.97753 1.16639 -0.96824 -3.03030 -2.85595 1.29208 -0.92819 -1.33050 0.85764 3.10597 -3.08378 -0.97464 1.09417 -2.71106 -0.59927 1.45888 -3.04814 0.05288 1.16881 -2.97047 -0.86372 -1.93461 0.20929 2.31605 3.07991 -0.06046 -0.10493 3.03789 0.00536 -0.04841 3.09567 -3.12502 0.01529 0.04518 -3.09770 0.03559 -3.10855 -3.13417 0.00488 3.10640 -0.02446 -0.00609 -3.13695 3.14054 -0.00282 0.00139 3.14122 0.00111 -3.13719 3.13175 -0.00655 -0.00641 3.13776 3.13700 -0.00202 -1.05014 1.06536 -3.13270 -3.11980 -1.00430 1.08082 1.00867 3.12416 -1.07390 -3.10358 -1.01791 1.09754 1.09386 -3.10366 -0.98821 -1.03962 1.04605 -3.12169 0.00522 -3.13895 -3.13966 -0.00064 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 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3.50947 3.68953 3.02556 3.05030 2.77724 2.76508 2.31219 2.58735 2.74478 2.65215 2.38026 2.63285 2.05038 2.05863 2.75091 2.65579 2.64546 2.65130 2.61851 2.04608 2.61592 2.04749 2.85172 2.06546 2.06163 2.85458 2.06418 2.06357 2.65566 2.04794 2.04811 2.06453 2.06522 2.06745 2.06719 2.06253 2.06521 1.78494 1.94509 1.77314 1.87560 2.06574 2.02286 1.75379 2.13826 2.15670 1.97979 2.19763 2.10504 2.10413 2.10376 1.99078 1.91525 1.81945 1.89824 1.91352 1.92550 2.06483 2.12182 2.09618 2.12513 2.19166 1.96640 2.12749 2.05839 2.09731 2.08393 2.08229 2.11692 2.08153 2.07850 2.12315 1.86747 1.89179 1.88223 1.95312 1.95417 1.91219 1.88185 1.90207 1.87830 1.94343 1.95602 1.90034 2.10293 2.09186 2.08839 2.10446 2.09048 2.08824 1.93149 1.93572 1.90501 1.90386 1.89343 1.89345 1.90340 1.94214 1.93166 1.89150 1.89380 1.90030 3.07152 0.85531 -0.97776 1.16659 -0.96803 -3.03014 -2.85548 1.29257 -0.92762 -1.33004 0.85807 3.10638 -3.08264 -0.97344 1.09538 -2.71157 -0.59978 1.45837 -3.04807 0.05273 1.16873 -2.97054 -0.86380 -1.93447 0.20944 2.31618 3.08002 -0.06031 -0.10507 3.03778 0.00545 -0.04844 3.09564 -3.12506 0.01522 0.04518 -3.09773 0.03562 -3.10852 -3.13418 0.00486 3.10637 -0.02447 -0.00607 -3.13692 3.14054 -0.00283 0.00140 3.14121 0.00110 -3.13720 3.13172 -0.00658 -0.00641 3.13777 3.13701 -0.00200 -1.05006 1.06543 -3.13260 -3.11982 -1.00434 1.08082 1.00867 3.12415 -1.07387 -3.10363 -1.01796 1.09747 1.09381 -3.10370 -0.98827 -1.03964 1.04603 -3.12172 0.00522 -3.13895 -3.13966 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.003144 0.000623 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.647001e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 926 603 90 90 2319.5996860272 37 37 37 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 -0.0485608532 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.363996 0.000000 2.117059 1.952390 0.000000 2.899566 3.056893 1.601055 0.000000 3.022887 3.028321 1.614136 2.471742 0.000000 4.100406 5.729241 3.813376 3.177720 3.271778 0.000000 2.785402 5.340791 3.505055 3.735388 3.086551 2.296651 0.000000 3.220661 5.839045 4.237604 4.846236 3.710660 3.569432 1.369168 0.000000 4.323375 6.531217 5.005427 5.675302 4.112018 4.053491 2.283578 1.259572 0.000000 1.857159 4.855869 3.098720 3.169913 3.393499 2.797533 1.452449 2.359238 3.538952 0.000000 4.868594 6.489054 4.731189 4.837676 3.530815 2.385070 2.379807 2.778455 2.446504 3.744215 0.000000 3.787367 5.702430 3.796818 3.671957 3.008812 1.223560 1.403453 2.469532 2.833870 2.480971 1.455731 0.000000 5.039370 6.825318 5.220619 5.684900 4.014559 3.607636 2.663677 2.304563 1.393256 4.106295 1.405378 2.456513 0.000000 6.054476 7.237319 5.555873 5.466362 4.223406 2.907583 3.692734 4.175971 3.717193 4.956062 1.399918 2.492562 2.430706 0.000000 6.328488 7.829824 6.371968 6.907777 5.012542 4.809796 4.064729 3.555127 2.396077 5.502245 2.434181 3.750406 1.403004 2.812553 0.000000 4.324485 3.785167 2.693108 1.469678 2.984202 3.405055 4.650131 5.824915 6.461524 4.376847 5.113489 4.150340 6.166043 5.367370 7.249531 0.000000 3.707672 3.535880 2.712664 3.894929 1.463239 4.326806 3.646466 3.753216 3.812804 4.233034 3.754705 3.720354 3.772059 4.454491 4.481028 4.376451 0.000000 7.142132 8.173517 6.629554 6.709177 5.161681 4.287874 4.779941 4.955727 4.177902 6.140563 2.405068 3.750600 2.785021 1.385663 2.422881 6.565731 5.051285 0.000000 7.258029 8.439318 6.984464 7.341482 5.500692 5.070803 4.927411 4.706500 3.662305 6.367584 2.785923 4.240651 2.404871 2.423012 1.384291 7.412593 5.060154 1.405313 0.000000 5.162959 5.034775 3.934000 2.394557 4.354253 3.727936 5.334676 6.638941 7.353867 4.902288 5.842563 4.757108 7.031589 5.998469 8.161782 1.509064 5.787165 7.273327 8.257346 0.000000 5.109702 4.685327 3.915854 4.774982 2.403319 4.665668 4.465440 4.590644 4.294322 5.323868 3.691203 4.111301 3.783162 3.934674 4.101909 4.835886 1.510566 4.227574 4.303211 6.211665 0.000000 2.446851 4.988625 3.174110 2.688009 3.582830 2.340142 2.073798 3.268119 4.343224 1.085015 3.967315 2.533248 4.648133 4.975681 6.043273 3.762643 4.697625 6.277024 6.727945 4.022312 5.664787 0.000000 2.373070 5.656985 4.045651 4.141521 4.422867 3.634417 2.088048 2.557438 3.789180 1.089381 4.411318 3.257259 4.579235 5.680625 5.943507 5.388597 5.123685 6.806980 6.917392 5.780643 6.248783 1.784662 0.000000 6.275317 7.276292 5.582651 5.202872 4.373100 2.635232 4.079105 4.837628 4.590774 5.141636 2.148479 2.708433 3.406982 1.082740 3.895210 4.872908 4.883985 2.156581 3.412409 5.316733 4.371169 4.929901 5.929301 0.000000 6.733861 8.292658 6.956658 7.656892 5.660438 5.735628 4.658691 3.855245 2.598093 6.040559 3.409128 4.604972 2.149527 3.895887 1.083484 8.110801 4.929989 3.415102 2.159657 9.081705 4.641190 6.713073 6.362781 4.978466 0.000000 4.803724 3.403406 2.912347 2.089971 3.314702 4.432605 5.495478 6.567260 7.169272 5.197474 5.927296 5.071445 6.893721 6.138794 7.902940 1.092992 4.549625 7.237147 8.044822 2.168549 4.972642 4.682556 6.208545 5.675461 8.722514 0.000000 4.586621 4.232897 2.952094 2.081580 2.620816 2.895345 4.332813 5.469277 5.921306 4.410748 4.320822 3.581026 5.432755 4.407829 6.412488 1.090971 3.913041 5.553257 6.453909 2.167762 4.097776 3.893184 5.471888 3.897284 7.321102 1.784184 0.000000 3.900531 2.981007 2.816276 4.218279 2.091397 5.254034 4.489416 4.520254 4.660174 4.841717 4.839367 4.716463 4.780646 5.535048 5.428844 4.746762 1.092315 6.087432 6.036491 6.218213 2.162488 5.329477 5.684606 5.929672 5.756908 4.695986 4.462774 0.000000 3.450923 4.129517 3.129766 4.340749 2.073807 4.332675 3.115368 2.883924 2.886280 3.835180 3.438798 3.476264 3.123471 4.387727 3.885375 5.043550 1.091998 4.940629 4.723175 6.352085 2.171178 4.509724 4.575428 4.995672 4.197162 5.366194 4.597937 1.776981 0.000000 8.077442 8.885292 7.397377 7.366005 5.914864 4.975301 5.763939 6.022093 5.261445 7.077375 3.389395 4.630713 3.868697 2.142331 3.398809 7.028752 5.841244 1.083723 2.157885 7.654616 4.843161 7.114765 7.776684 2.487539 4.306315 7.653807 5.970712 6.840595 5.857740 0.000000 8.257851 9.313529 7.952716 8.362212 6.431448 6.137853 5.979014 5.658766 4.533987 7.422804 3.869683 5.324393 3.389577 3.399376 2.140336 8.383261 5.855227 2.157870 1.083815 9.248856 4.959733 7.807757 7.946706 4.303328 2.491079 8.963727 7.397303 6.761036 5.532885 2.477654 0.000000 5.057094 5.605890 4.198301 2.644457 4.503152 3.059162 4.821755 6.178028 6.908236 4.419289 5.347759 4.193516 6.580868 5.534334 7.750926 2.152804 5.940236 6.866713 7.864404 1.092498 6.374755 3.439150 5.217512 4.835974 8.687967 3.073602 2.503745 6.515306 6.347193 7.279535 8.882932 0.000000 5.259253 5.015116 4.175127 2.655373 4.942162 4.540478 5.890049 7.170048 8.005055 5.207114 6.712436 5.521036 7.830829 6.990315 9.022988 2.156096 6.380455 8.286425 9.214181 1.092867 6.971158 4.314262 5.987914 6.354567 9.898170 2.506179 3.074820 6.680929 6.926813 8.711303 10.223369 1.780058 0.000000 6.184270 5.758737 4.792038 3.350730 5.008399 4.336949 6.167552 7.468577 8.072585 5.885052 6.332457 5.410439 7.594222 6.253538 8.617796 2.134793 6.372127 7.447978 8.544987 1.094050 6.573468 5.010276 6.785229 5.446789 9.586618 2.507768 2.505041 6.811898 7.027619 7.679211 9.481904 1.774398 1.774686 0.000000 5.786897 5.346861 4.781360 5.787994 3.354124 5.603505 5.142333 4.998449 4.503001 6.074662 4.289257 4.910054 4.055787 4.524609 4.066423 5.911986 2.134835 4.522786 4.296684 7.301833 1.093917 6.538699 6.913722 5.112593 4.386057 5.998056 5.189938 2.504065 2.494557 5.117354 4.762034 7.459365 8.044466 7.659192 0.000000 5.306422 5.382329 4.264979 4.848727 2.651504 4.040593 4.082223 4.291122 3.873946 5.132516 2.812046 3.468793 3.065084 2.873555 3.348358 4.824017 2.160926 3.157614 3.380421 6.048971 1.091444 5.403654 6.045190 3.359868 4.069658 5.158134 3.936587 3.073607 2.528951 3.794213 4.119245 6.057066 6.914378 6.367081 1.772187 0.000000 5.603989 4.558765 4.047844 4.761473 2.680170 5.044015 5.212040 5.518776 5.320587 5.926360 4.433875 4.729471 4.745455 4.461949 5.058826 4.549782 2.154513 4.781419 5.066652 5.946576 1.092863 6.116758 6.922321 4.675535 5.655962 4.493055 3.822944 2.489726 3.075682 5.215867 5.671302 6.269905 6.701245 6.172879 1.774801 1.776945 0.000000 C12H16N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8701,-1.7078,-1.2205;-3.58,-.9948,1.5874;-2.1924,-.3523,.3734;-2.4469,1.0175,-.4155;-.7571,-.0429,1.0438;.4845,1.6397,-1.4725;.6723,-.6442,-1.625;1.3406,-1.8255,-1.4445;2.4318,-1.8543,-.816;-.6239,-.8051,-2.2603;2.3694,.5681,-.4789;1.1151,.6231,-1.2156;2.9754,-.6854,-.2875;2.9531,1.72,.0617;4.1641,-.7885,.4506;-2.3764,2.3312,.2395;-.061,-.9747,1.9317;4.1263,1.6101,.7908;4.7289,.3558,.9872;-2.7521,3.3617,-.797;.8668,-.1698,2.8109;-1.0076,.1751,-2.5236;-.5206,-1.4229,-3.1516;2.4729,2.6785,-.0899;4.6162,-1.7636,.5877;-3.0687,2.3323,1.0853;-1.3568,2.4698,.6019;-.7993,-1.5184,2.5253;.4815,-1.6856,1.305;4.5822,2.4965,1.2161;5.6451,.2853,1.5618;-2.0608,3.3281,-1.6423;-3.7694,3.1962,-1.1605;-2.7022,4.3578,-.3473;1.4271,-.8515,3.4574;1.5796,.4029,2.2149;.2996,.519,3.4419; 0.4033174 0.1842198 0.1778488 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= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.68D-07 NBFU= 581 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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.99026081144 -1994.99026081156 -0.000000000118 -1994.99026081 2 1.989840506745e+03 -9.344641134971e+03 3.040260194650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11419 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 3.18D+02 8.23D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 7.29D+01 1.36D+00. 111 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 6.47D-01 9.24D-02. 111 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 3.47D-03 5.62D-03. 111 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 1.81D-05 4.78D-04. 103 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 4.96D-08 1.51D-05. 45 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 7.81D-11 6.03D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.06D-13 3.36D-08. 2 vectors produced by pass 8 Test12= 4.42D-14 1.00D-09 XBig12= 1.54D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 708 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.399 10.823 325.394 37.555 11.938 288.952 414.400 10.468 392.796 42.499 15.476 338.715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60553.400S 2024-09-17T16:30:34.000 -88.87116 -88.81608 -77.19732 -19.16369 -19.16169 -19.12064 -14.42218 -14.41759 -14.37831 -10.30884 -10.25599 -10.23778 -10.23239 -10.23074 -10.21390 -10.19992 -10.19945 -10.19867 -10.19821 -10.16154 -10.16007 -7.95776 -7.90392 -6.67930 -5.92157 -5.91779 -5.91160 -5.86828 -5.86069 -5.86039 -4.84157 -4.84098 -4.83939 -1.11475 -1.08544 -1.06314 -1.04171 -0.96145 -0.89182 -0.81663 -0.80878 -0.79233 -0.77351 -0.76286 -0.73637 -0.71434 -0.70066 -0.66170 -0.64481 -0.63246 -0.62798 -0.59305 -0.57248 -0.55211 -0.53078 -0.52580 -0.51384 -0.49779 -0.48832 -0.48361 -0.47539 -0.47048 -0.45923 -0.45323 -0.44937 -0.43718 -0.42528 -0.41926 -0.40879 -0.40408 -0.40196 -0.39566 -0.38765 -0.38582 -0.37727 -0.37346 -0.36909 -0.36377 -0.35026 -0.34486 -0.32099 -0.31586 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1.28426 1.29552 1.31158 1.31412 1.33242 1.34277 1.35045 1.37161 1.39000 1.42433 1.43758 1.45093 1.47509 1.47899 1.48716 1.50218 1.50721 1.51957 1.52802 1.53361 1.53997 1.55466 1.55632 1.56243 1.57008 1.57337 1.58414 1.58913 1.59372 1.59821 1.61200 1.61654 1.62916 1.63288 1.64152 1.64483 1.65592 1.65680 1.66169 1.67028 1.68294 1.68480 1.69702 1.70969 1.71662 1.71829 1.72092 1.73492 1.74040 1.74363 1.75232 1.76311 1.76464 1.79132 1.79846 1.80352 1.81160 1.81656 1.83472 1.84810 1.86093 1.86728 1.87319 1.88516 1.88794 1.90805 1.91373 1.92109 1.92319 1.93833 1.94704 1.95248 1.96095 1.97211 1.97459 1.98602 2.00439 2.01613 2.02514 2.04549 2.04894 2.06904 2.07233 2.07619 2.07786 2.09285 2.10740 2.13079 2.15195 2.18010 2.18272 2.19574 2.20430 2.25465 2.27319 2.28687 2.29299 2.31228 2.32026 2.33831 2.34797 2.35217 2.35733 2.40594 2.42750 2.43546 2.46439 2.47420 2.47872 2.48284 2.50666 2.51352 2.52693 2.53085 2.54171 2.55465 2.58566 2.58783 2.60044 2.60307 2.61103 2.62964 2.64810 2.65496 2.65999 2.67619 2.68691 2.69454 2.71351 2.72637 2.73769 2.74607 2.75286 2.75684 2.76278 2.77639 2.77980 2.78864 2.79821 2.80704 2.82571 2.82945 2.84938 2.86172 2.86750 2.87187 2.87384 2.88742 2.90322 2.90872 2.92055 2.92812 2.93087 2.93962 2.94790 2.96148 2.99234 2.99646 3.02196 3.04164 3.09265 3.10815 3.12071 3.17018 3.18343 3.20317 3.24328 3.24849 3.28793 3.32524 3.34989 3.35995 3.36447 3.40256 3.43896 3.45211 3.47092 3.53764 3.55032 3.61606 3.64067 3.69481 3.77709 3.80557 3.81683 3.82177 3.82653 3.83097 3.83220 3.84575 3.86220 3.92903 3.95773 3.97735 4.01383 4.02100 4.03555 4.03892 4.07715 4.16446 4.21163 4.22977 4.24830 4.32539 4.59099 4.82656 4.85991 4.92448 5.10030 5.11715 5.14457 5.16184 5.23129 5.26127 5.46622 5.52104 5.67787 5.85730 7.17030 7.92945 7.98161 13.95921 13.98611 14.04672 17.35127 17.35294 17.36390 17.44754 17.48037 17.51214 23.63515 23.84280 23.85830 23.87361 23.91414 23.92933 23.94769 23.97702 24.00018 24.03058 24.08631 24.17126 35.43850 35.49650 35.68627 49.90669 49.92575 50.07059 163.30431 189.12056 189.17857 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 0.332451 -0.320956 -0.397563 0.041626 -0.037838 -0.299498 0.449243 -0.241968 0.055074 -0.577593 1.715062 -0.674803 -0.502979 -0.790512 -0.080295 -0.212279 0.006079 -0.175902 -0.184858 -0.490024 -0.679116 0.280150 0.251538 0.175955 0.177081 0.207698 0.206737 0.200296 0.193364 0.175411 0.176198 0.164375 0.164151 0.166745 0.176456 0.179470 0.171024 -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 21 S S P O O O N N N C C C C C C C C C C C C 0.332451 -0.320956 -0.397563 0.041626 -0.037838 -0.299498 0.449243 -0.241968 0.055074 -0.045905 1.715062 -0.674803 -0.502979 -0.614556 0.096786 0.202156 0.399739 -0.000491 -0.008660 0.005248 -0.152167 -0.00000 3.19912579e+00 1.58832717e+00 5.98642184e-01 3.79398768e+02 1.08230935e+01 3.25393631e+02 3.75550491e+01 1.19375861e+01 2.88952464e+02 -3.4752 -0.0023 -0.0010 0.0018 4.3943 13.1475 24.8352 39.6053 46.2824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4463 38.2203 46.2396 52.9231 63.8307 75.1500 93.9631 103.2440 118.5979 126.4645 130.6378 149.6321 163.8682 212.7663 227.2111 235.5535 256.0414 260.8702 280.8439 304.7270 320.9654 330.7848 348.5391 370.4805 393.1623 431.2820 440.7106 459.5533 487.2075 506.2896 521.5549 564.7078 598.7630 624.0694 633.8692 668.3347 697.1766 714.9705 766.4344 775.8766 782.5818 785.7638 798.9871 828.0827 828.6991 871.8663 901.4363 907.3022 946.2983 958.4798 989.5166 996.9658 1009.7434 1023.7627 1026.2727 1048.6604 1062.7793 1117.6334 1120.0641 1130.9199 1166.3304 1170.7481 1176.9569 1203.2617 1241.9600 1282.1517 1306.8723 1310.9952 1319.9267 1321.3909 1335.3158 1371.1013 1394.6991 1401.4567 1420.2683 1425.4386 1453.2658 1467.8798 1468.1775 1485.6908 1485.7776 1486.7417 1492.3442 1504.4500 1514.3418 1547.1273 1611.1919 1641.9933 1697.4459 3032.9341 3037.4873 3053.7143 3056.5506 3096.9245 3097.8173 3103.4210 3106.1012 3107.6685 3122.3107 3127.1788 3180.5838 3190.2468 3191.2454 3201.1599 3207.0052 5.4306 5.1075 4.0912 2.6183 2.8045 4.0149 7.8055 4.0688 2.7234 4.2367 5.5878 3.6012 5.2548 6.1533 2.2557 4.3138 2.1828 1.6923 3.4454 3.2498 3.8290 7.1601 6.5145 3.8528 6.3445 3.4125 6.0834 5.1539 6.1790 8.1422 8.8573 8.9984 8.0184 12.4824 5.4526 5.0635 4.2808 6.5417 4.7359 4.5127 3.9279 4.8169 1.8387 1.1014 1.1081 2.2974 1.4489 4.6745 5.5992 4.2310 7.0362 1.3692 2.5819 1.3285 3.5040 2.0373 3.1190 2.0646 2.0657 1.9154 1.5005 1.5382 1.2554 1.9844 3.2927 2.1600 1.0999 1.6090 1.9984 1.1032 1.4624 7.6425 1.2093 1.2087 1.3011 1.2795 1.0951 1.0371 1.0382 1.3409 1.1428 1.5505 2.7364 1.0873 1.0881 7.1957 7.2653 6.1208 12.2366 1.0350 1.0365 1.0595 1.0579 1.1049 1.1046 1.1010 1.0630 1.1030 1.1082 1.1036 1.0883 1.1055 1.0909 1.0955 1.0964 0.0019 0.0044 0.0052 0.0043 0.0067 0.0134 0.0406 0.0256 0.0226 0.0399 0.0562 0.0475 0.0831 0.1641 0.0686 0.1410 0.0843 0.0679 0.1601 0.1778 0.2324 0.4616 0.4663 0.3116 0.5778 0.3740 0.6962 0.6413 0.8642 1.2297 1.4196 1.6907 1.6937 2.8643 1.2908 1.3326 1.2259 1.9702 1.6391 1.6006 1.4173 1.7523 0.6916 0.4450 0.4484 1.0289 0.6937 2.2672 2.9541 2.2901 4.0592 0.8018 1.5510 0.8204 2.1744 1.3200 2.0756 1.5194 1.5269 1.4433 1.2026 1.2422 1.0246 1.6928 2.9924 2.0921 1.1068 1.6293 2.0513 1.1349 1.5363 8.4649 1.3860 1.3987 1.5463 1.5318 1.3627 1.3166 1.3186 1.7438 1.4864 2.0192 3.5906 1.4499 1.4702 10.1478 11.1121 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Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] 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 0 329.2504609999998 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oldchk=opt-b3lyp-pople.chk #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 Azinphos-ethyl CONF345 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 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 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 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 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 603 A 582 A 582 926 603 90 90 2319.5996860272 37 37 37 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 -0.0485608532 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.363996 0.000000 2.117059 1.952390 0.000000 2.899566 3.056893 1.601055 0.000000 3.022887 3.028321 1.614136 2.471742 0.000000 4.100406 5.729241 3.813376 3.177720 3.271778 0.000000 2.785402 5.340791 3.505055 3.735388 3.086551 2.296651 0.000000 3.220661 5.839045 4.237604 4.846236 3.710660 3.569432 1.369168 0.000000 4.323375 6.531217 5.005427 5.675302 4.112018 4.053491 2.283578 1.259572 0.000000 1.857159 4.855869 3.098720 3.169913 3.393499 2.797533 1.452449 2.359238 3.538952 0.000000 4.868594 6.489054 4.731189 4.837676 3.530815 2.385070 2.379807 2.778455 2.446504 3.744215 0.000000 3.787367 5.702430 3.796818 3.671957 3.008812 1.223560 1.403453 2.469532 2.833870 2.480971 1.455731 0.000000 5.039370 6.825318 5.220619 5.684900 4.014559 3.607636 2.663677 2.304563 1.393256 4.106295 1.405378 2.456513 0.000000 6.054476 7.237319 5.555873 5.466362 4.223406 2.907583 3.692734 4.175971 3.717193 4.956062 1.399918 2.492562 2.430706 0.000000 6.328488 7.829824 6.371968 6.907777 5.012542 4.809796 4.064729 3.555127 2.396077 5.502245 2.434181 3.750406 1.403004 2.812553 0.000000 4.324485 3.785167 2.693108 1.469678 2.984202 3.405055 4.650131 5.824915 6.461524 4.376847 5.113489 4.150340 6.166043 5.367370 7.249531 0.000000 3.707672 3.535880 2.712664 3.894929 1.463239 4.326806 3.646466 3.753216 3.812804 4.233034 3.754705 3.720354 3.772059 4.454491 4.481028 4.376451 0.000000 7.142132 8.173517 6.629554 6.709177 5.161681 4.287874 4.779941 4.955727 4.177902 6.140563 2.405068 3.750600 2.785021 1.385663 2.422881 6.565731 5.051285 0.000000 7.258029 8.439318 6.984464 7.341482 5.500692 5.070803 4.927411 4.706500 3.662305 6.367584 2.785923 4.240651 2.404871 2.423012 1.384291 7.412593 5.060154 1.405313 0.000000 5.162959 5.034775 3.934000 2.394557 4.354253 3.727936 5.334676 6.638941 7.353867 4.902288 5.842563 4.757108 7.031589 5.998469 8.161782 1.509064 5.787165 7.273327 8.257346 0.000000 5.109702 4.685327 3.915854 4.774982 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8.885292 7.397377 7.366005 5.914864 4.975301 5.763939 6.022093 5.261445 7.077375 3.389395 4.630713 3.868697 2.142331 3.398809 7.028752 5.841244 1.083723 2.157885 7.654616 4.843161 7.114765 7.776684 2.487539 4.306315 7.653807 5.970712 6.840595 5.857740 0.000000 8.257851 9.313529 7.952716 8.362212 6.431448 6.137853 5.979014 5.658766 4.533987 7.422804 3.869683 5.324393 3.389577 3.399376 2.140336 8.383261 5.855227 2.157870 1.083815 9.248856 4.959733 7.807757 7.946706 4.303328 2.491079 8.963727 7.397303 6.761036 5.532885 2.477654 0.000000 5.057094 5.605890 4.198301 2.644457 4.503152 3.059162 4.821755 6.178028 6.908236 4.419289 5.347759 4.193516 6.580868 5.534334 7.750926 2.152804 5.940236 6.866713 7.864404 1.092498 6.374755 3.439150 5.217512 4.835974 8.687967 3.073602 2.503745 6.515306 6.347193 7.279535 8.882932 0.000000 5.259253 5.015116 4.175127 2.655373 4.942162 4.540478 5.890049 7.170048 8.005055 5.207114 6.712436 5.521036 7.830829 6.990315 9.022988 2.156096 6.380455 8.286425 9.214181 1.092867 6.971158 4.314262 5.987914 6.354567 9.898170 2.506179 3.074820 6.680929 6.926813 8.711303 10.223369 1.780058 0.000000 6.184270 5.758737 4.792038 3.350730 5.008399 4.336949 6.167552 7.468577 8.072585 5.885052 6.332457 5.410439 7.594222 6.253538 8.617796 2.134793 6.372127 7.447978 8.544987 1.094050 6.573468 5.010276 6.785229 5.446789 9.586618 2.507768 2.505041 6.811898 7.027619 7.679211 9.481904 1.774398 1.774686 0.000000 5.786897 5.346861 4.781360 5.787994 3.354124 5.603505 5.142333 4.998449 4.503001 6.074662 4.289257 4.910054 4.055787 4.524609 4.066423 5.911986 2.134835 4.522786 4.296684 7.301833 1.093917 6.538699 6.913722 5.112593 4.386057 5.998056 5.189938 2.504065 2.494557 5.117354 4.762034 7.459365 8.044466 7.659192 0.000000 5.306422 5.382329 4.264979 4.848727 2.651504 4.040593 4.082223 4.291122 3.873946 5.132516 2.812046 3.468793 3.065084 2.873555 3.348358 4.824017 2.160926 3.157614 3.380421 6.048971 1.091444 5.403654 6.045190 3.359868 4.069658 5.158134 3.936587 3.073607 2.528951 3.794213 4.119245 6.057066 6.914378 6.367081 1.772187 0.000000 5.603989 4.558765 4.047844 4.761473 2.680170 5.044015 5.212040 5.518776 5.320587 5.926360 4.433875 4.729471 4.745455 4.461949 5.058826 4.549782 2.154513 4.781419 5.066652 5.946576 1.092863 6.116758 6.922321 4.675535 5.655962 4.493055 3.822944 2.489726 3.075682 5.215867 5.671302 6.269905 6.701245 6.172879 1.774801 1.776945 0.000000 C12H16N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8701,-1.7078,-1.2205;-3.58,-.9948,1.5874;-2.1924,-.3523,.3734;-2.4469,1.0175,-.4155;-.7571,-.0429,1.0438;.4845,1.6397,-1.4725;.6723,-.6442,-1.625;1.3406,-1.8255,-1.4445;2.4318,-1.8543,-.816;-.6239,-.8051,-2.2603;2.3694,.5681,-.4789;1.1151,.6231,-1.2156;2.9754,-.6854,-.2875;2.9531,1.72,.0617;4.1641,-.7885,.4506;-2.3764,2.3312,.2395;-.061,-.9747,1.9317;4.1263,1.6101,.7908;4.7289,.3558,.9872;-2.7521,3.3617,-.797;.8668,-.1698,2.8109;-1.0076,.1751,-2.5236;-.5206,-1.4229,-3.1516;2.4729,2.6785,-.0899;4.6162,-1.7636,.5877;-3.0687,2.3323,1.0853;-1.3568,2.4698,.6019;-.7993,-1.5184,2.5253;.4815,-1.6856,1.305;4.5822,2.4965,1.2161;5.6451,.2853,1.5618;-2.0608,3.3281,-1.6423;-3.7694,3.1962,-1.1605;-2.7022,4.3578,-.3473;1.4271,-.8515,3.4574;1.5796,.4029,2.2149;.2996,.519,3.4419; 0.4033174 0.1842198 0.1778488 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= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.68D-07 NBFU= 581 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.99026081158 -1994.99026081 1 1.989840506766e+03 -9.344641133956e+03 3.040260193614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 0.332451 -0.320956 -0.397563 0.041626 -0.037838 -0.299498 0.449243 -0.241968 0.055074 -0.577593 1.715062 -0.674803 -0.502979 -0.790512 -0.080295 -0.212279 0.006079 -0.175902 -0.184858 -0.490024 -0.679116 0.280150 0.251538 0.175955 0.177081 0.207698 0.206737 0.200296 0.193364 0.175411 0.176198 0.164375 0.164151 0.166745 0.176456 0.179470 0.171024 -0.00000 8.1314 4.0371 1.5216 9.2050 -143.7806 -148.5724 -140.2093 -3.8767 16.2478 4.2139 0.4068 -4.3850 3.9782 -3.8767 16.2478 4.2139 180.2236 67.6808 -24.3204 -9.6597 66.0651 24.5299 10.6854 -9.0989 22.8433 -9.1448 -5560.6705 -1966.3970 -1619.2590 -75.5763 323.8039 -23.3033 6.3993 57.3346 26.1536 -1241.0113 -1278.6928 -626.1725 33.1337 54.5621 -9.3997 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Azinphos-ethyl CONF345 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1994.9902608 RMSD=4.041e-09 Dipole=-3.0803484,-1.3625988,1.3305411 Quadrupole=-6.0447183,-2.4938835,8.5386018,-2.9192337,-10.2032118,-1.821827 PG=C01 [X(C12H16N3O3P1S2)] 0 1.6698676898 1.5965075768 -1.5134860403 0 3.9543109398 0.5790952469 0.7365499664 0 2.2539389559 0.1245743532 -0.1084194803 0 2.1752363628 -1.2101271302 -0.9891881491 0 1.0096103341 -0.1101981597 0.892561125 0 -0.9719812267 -1.5313448076 -1.2887614423 0 -0.9799288518 0.765270056 -1.2988045504 0 -1.4697069004 1.9826457674 -0.9079917667 0 -2.3615226324 2.0595992039 -0.0218403754 0 0.1252455426 0.8612191842 -2.2363495695 0 -2.4410041032 -0.376144727 0.1931442905 0 -1.4214200087 -0.4854815116 -0.8401257432 0 -2.861338526 0.9074622075 0.5814219461 0 -2.9747624048 -1.5089511211 0.8189404173 0 -3.8127831884 1.0593412686 1.601277631 0 2.149709144 -2.5517679006 -0.3897704734 0 0.6469893447 0.8178108909 1.9641831006 0 -3.9129272865 -1.3509798924 1.8263898488 0 -4.3286767527 -0.067154785 2.2186285204 0 2.1572932299 -3.5433730232 -1.5272838547 0 -0.1017217477 0.0368878396 3.0184133027 0 0.3385647173 -0.1283702582 -2.6268187919 0 -0.1401575944 1.5387279856 -3.0470866847 0 -2.6385301035 -2.4915307807 0.5126555556 0 -4.1240808903 2.0570504581 1.8869463986 0 3.0284083338 -2.6597807912 0.251207066 0 1.2448359351 -2.630835006 0.2145227626 0 1.5573019943 1.2637120632 2.3711915586 0 0.0330819825 1.606674684 1.5245557402 0 -4.3279131872 -2.2227211923 2.3186397235 0 -5.0614462239 0.0406579905 3.009880221 0 1.2826879675 -3.4032394091 -2.1667998751 0 3.0620590135 -3.437394012 -2.1310436195 0 2.1295531725 -4.5580282605 -1.1190552208 0 -0.4169646338 0.7201364955 3.8124204608 0 -0.9907329323 -0.4396738438 2.6015211104 0 0.5391487551 -0.732195813 3.4567561573 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6699,1.5965,-1.5135;3.9543,.5791,.7366;2.2539,.1246,-.1084;2.1752,-1.2101,-.9892;1.0096,-.1102,.8926;-.972,-1.5313,-1.2888;-.9799,.7653,-1.2988;-1.4697,1.9826,-.908;-2.3615,2.0596,-.0218;.1252,.8612,-2.2363;-2.441,-.3761,.1931;-1.4214,-.4855,-.8401;-2.8613,.9075,.5814;-2.9748,-1.509,.8189;-3.8128,1.0593,1.6013;2.1497,-2.5518,-.3898;.647,.8178,1.9642;-3.9129,-1.351,1.8264;-4.3287,-.0672,2.2186;2.1573,-3.5434,-1.5273;-.1017,.0369,3.0184;.3386,-.1284,-2.6268;-.1402,1.5387,-3.0471;-2.6385,-2.4915,.5127;-4.1241,2.057,1.8869;3.0284,-2.6598,.2512;1.2448,-2.6308,.2145;1.5573,1.2637,2.3712;.0331,1.6067,1.5246;-4.3279,-2.2227,2.3186;-5.0614,.0407,3.0099;1.2827,-3.4032,-2.1668;3.0621,-3.4374,-2.131;2.1296,-4.558,-1.1191;-.417,.7201,3.8124;-.9907,-.4397,2.6015;.5391,-.7322,3.4568; oldchk=opt-b3lyp-pople.chk #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 Azinphos-ethyl CONF345 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 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 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 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 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 603 A 582 A 582 926 603 90 90 2319.5996860272 37 37 37 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 -0.0485608532 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.363996 0.000000 2.117059 1.952390 0.000000 2.899566 3.056893 1.601055 0.000000 3.022887 3.028321 1.614136 2.471742 0.000000 4.100406 5.729241 3.813376 3.177720 3.271778 0.000000 2.785402 5.340791 3.505055 3.735388 3.086551 2.296651 0.000000 3.220661 5.839045 4.237604 4.846236 3.710660 3.569432 1.369168 0.000000 4.323375 6.531217 5.005427 5.675302 4.112018 4.053491 2.283578 1.259572 0.000000 1.857159 4.855869 3.098720 3.169913 3.393499 2.797533 1.452449 2.359238 3.538952 0.000000 4.868594 6.489054 4.731189 4.837676 3.530815 2.385070 2.379807 2.778455 2.446504 3.744215 0.000000 3.787367 5.702430 3.796818 3.671957 3.008812 1.223560 1.403453 2.469532 2.833870 2.480971 1.455731 0.000000 5.039370 6.825318 5.220619 5.684900 4.014559 3.607636 2.663677 2.304563 1.393256 4.106295 1.405378 2.456513 0.000000 6.054476 7.237319 5.555873 5.466362 4.223406 2.907583 3.692734 4.175971 3.717193 4.956062 1.399918 2.492562 2.430706 0.000000 6.328488 7.829824 6.371968 6.907777 5.012542 4.809796 4.064729 3.555127 2.396077 5.502245 2.434181 3.750406 1.403004 2.812553 0.000000 4.324485 3.785167 2.693108 1.469678 2.984202 3.405055 4.650131 5.824915 6.461524 4.376847 5.113489 4.150340 6.166043 5.367370 7.249531 0.000000 3.707672 3.535880 2.712664 3.894929 1.463239 4.326806 3.646466 3.753216 3.812804 4.233034 3.754705 3.720354 3.772059 4.454491 4.481028 4.376451 0.000000 7.142132 8.173517 6.629554 6.709177 5.161681 4.287874 4.779941 4.955727 4.177902 6.140563 2.405068 3.750600 2.785021 1.385663 2.422881 6.565731 5.051285 0.000000 7.258029 8.439318 6.984464 7.341482 5.500692 5.070803 4.927411 4.706500 3.662305 6.367584 2.785923 4.240651 2.404871 2.423012 1.384291 7.412593 5.060154 1.405313 0.000000 5.162959 5.034775 3.934000 2.394557 4.354253 3.727936 5.334676 6.638941 7.353867 4.902288 5.842563 4.757108 7.031589 5.998469 8.161782 1.509064 5.787165 7.273327 8.257346 0.000000 5.109702 4.685327 3.915854 4.774982 2.403319 4.665668 4.465440 4.590644 4.294322 5.323868 3.691203 4.111301 3.783162 3.934674 4.101909 4.835886 1.510566 4.227574 4.303211 6.211665 0.000000 2.446851 4.988625 3.174110 2.688009 3.582830 2.340142 2.073798 3.268119 4.343224 1.085015 3.967315 2.533248 4.648133 4.975681 6.043273 3.762643 4.697625 6.277024 6.727945 4.022312 5.664787 0.000000 2.373070 5.656985 4.045651 4.141521 4.422867 3.634417 2.088048 2.557438 3.789180 1.089381 4.411318 3.257259 4.579235 5.680625 5.943507 5.388597 5.123685 6.806980 6.917392 5.780643 6.248783 1.784662 0.000000 6.275317 7.276292 5.582651 5.202872 4.373100 2.635232 4.079105 4.837628 4.590774 5.141636 2.148479 2.708433 3.406982 1.082740 3.895210 4.872908 4.883985 2.156581 3.412409 5.316733 4.371169 4.929901 5.929301 0.000000 6.733861 8.292658 6.956658 7.656892 5.660438 5.735628 4.658691 3.855245 2.598093 6.040559 3.409128 4.604972 2.149527 3.895887 1.083484 8.110801 4.929989 3.415102 2.159657 9.081705 4.641190 6.713073 6.362781 4.978466 0.000000 4.803724 3.403406 2.912347 2.089971 3.314702 4.432605 5.495478 6.567260 7.169272 5.197474 5.927296 5.071445 6.893721 6.138794 7.902940 1.092992 4.549625 7.237147 8.044822 2.168549 4.972642 4.682556 6.208545 5.675461 8.722514 0.000000 4.586621 4.232897 2.952094 2.081580 2.620816 2.895345 4.332813 5.469277 5.921306 4.410748 4.320822 3.581026 5.432755 4.407829 6.412488 1.090971 3.913041 5.553257 6.453909 2.167762 4.097776 3.893184 5.471888 3.897284 7.321102 1.784184 0.000000 3.900531 2.981007 2.816276 4.218279 2.091397 5.254034 4.489416 4.520254 4.660174 4.841717 4.839367 4.716463 4.780646 5.535048 5.428844 4.746762 1.092315 6.087432 6.036491 6.218213 2.162488 5.329477 5.684606 5.929672 5.756908 4.695986 4.462774 0.000000 3.450923 4.129517 3.129766 4.340749 2.073807 4.332675 3.115368 2.883924 2.886280 3.835180 3.438798 3.476264 3.123471 4.387727 3.885375 5.043550 1.091998 4.940629 4.723175 6.352085 2.171178 4.509724 4.575428 4.995672 4.197162 5.366194 4.597937 1.776981 0.000000 8.077442 8.885292 7.397377 7.366005 5.914864 4.975301 5.763939 6.022093 5.261445 7.077375 3.389395 4.630713 3.868697 2.142331 3.398809 7.028752 5.841244 1.083723 2.157885 7.654616 4.843161 7.114765 7.776684 2.487539 4.306315 7.653807 5.970712 6.840595 5.857740 0.000000 8.257851 9.313529 7.952716 8.362212 6.431448 6.137853 5.979014 5.658766 4.533987 7.422804 3.869683 5.324393 3.389577 3.399376 2.140336 8.383261 5.855227 2.157870 1.083815 9.248856 4.959733 7.807757 7.946706 4.303328 2.491079 8.963727 7.397303 6.761036 5.532885 2.477654 0.000000 5.057094 5.605890 4.198301 2.644457 4.503152 3.059162 4.821755 6.178028 6.908236 4.419289 5.347759 4.193516 6.580868 5.534334 7.750926 2.152804 5.940236 6.866713 7.864404 1.092498 6.374755 3.439150 5.217512 4.835974 8.687967 3.073602 2.503745 6.515306 6.347193 7.279535 8.882932 0.000000 5.259253 5.015116 4.175127 2.655373 4.942162 4.540478 5.890049 7.170048 8.005055 5.207114 6.712436 5.521036 7.830829 6.990315 9.022988 2.156096 6.380455 8.286425 9.214181 1.092867 6.971158 4.314262 5.987914 6.354567 9.898170 2.506179 3.074820 6.680929 6.926813 8.711303 10.223369 1.780058 0.000000 6.184270 5.758737 4.792038 3.350730 5.008399 4.336949 6.167552 7.468577 8.072585 5.885052 6.332457 5.410439 7.594222 6.253538 8.617796 2.134793 6.372127 7.447978 8.544987 1.094050 6.573468 5.010276 6.785229 5.446789 9.586618 2.507768 2.505041 6.811898 7.027619 7.679211 9.481904 1.774398 1.774686 0.000000 5.786897 5.346861 4.781360 5.787994 3.354124 5.603505 5.142333 4.998449 4.503001 6.074662 4.289257 4.910054 4.055787 4.524609 4.066423 5.911986 2.134835 4.522786 4.296684 7.301833 1.093917 6.538699 6.913722 5.112593 4.386057 5.998056 5.189938 2.504065 2.494557 5.117354 4.762034 7.459365 8.044466 7.659192 0.000000 5.306422 5.382329 4.264979 4.848727 2.651504 4.040593 4.082223 4.291122 3.873946 5.132516 2.812046 3.468793 3.065084 2.873555 3.348358 4.824017 2.160926 3.157614 3.380421 6.048971 1.091444 5.403654 6.045190 3.359868 4.069658 5.158134 3.936587 3.073607 2.528951 3.794213 4.119245 6.057066 6.914378 6.367081 1.772187 0.000000 5.603989 4.558765 4.047844 4.761473 2.680170 5.044015 5.212040 5.518776 5.320587 5.926360 4.433875 4.729471 4.745455 4.461949 5.058826 4.549782 2.154513 4.781419 5.066652 5.946576 1.092863 6.116758 6.922321 4.675535 5.655962 4.493055 3.822944 2.489726 3.075682 5.215867 5.671302 6.269905 6.701245 6.172879 1.774801 1.776945 0.000000 C12H16N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8701,-1.7078,-1.2205;-3.58,-.9948,1.5874;-2.1924,-.3523,.3734;-2.4469,1.0175,-.4155;-.7571,-.0429,1.0438;.4845,1.6397,-1.4725;.6723,-.6442,-1.625;1.3406,-1.8255,-1.4445;2.4318,-1.8543,-.816;-.6239,-.8051,-2.2603;2.3694,.5681,-.4789;1.1151,.6231,-1.2156;2.9754,-.6854,-.2875;2.9531,1.72,.0617;4.1641,-.7885,.4506;-2.3764,2.3312,.2395;-.061,-.9747,1.9317;4.1263,1.6101,.7908;4.7289,.3558,.9872;-2.7521,3.3617,-.797;.8668,-.1698,2.8109;-1.0076,.1751,-2.5236;-.5206,-1.4229,-3.1516;2.4729,2.6785,-.0899;4.6162,-1.7636,.5877;-3.0687,2.3323,1.0853;-1.3568,2.4698,.6019;-.7993,-1.5184,2.5253;.4815,-1.6856,1.305;4.5822,2.4965,1.2161;5.6451,.2853,1.5618;-2.0608,3.3281,-1.6423;-3.7694,3.1962,-1.1605;-2.7022,4.3578,-.3473;1.4271,-.8515,3.4574;1.5796,.4029,2.2149;.2996,.519,3.4419; 0.4033174 0.1842198 0.1778488 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= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.68D-07 NBFU= 581 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.99026081158 -1994.99026081 1 1.989840506766e+03 -9.344641133956e+03 3.040260193614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7985 326.40 0.0018 0.000 87 91 0.42137 90 91 0.55602 -1994.85066771 2 Singlet-A 3.8898 318.74 0.0035 0.000 86 91 -0.18069 87 91 0.53004 90 91 -0.41900 3 Singlet-A 4.0128 308.97 0.0624 0.000 89 91 0.69779 4 Singlet-A 4.2754 289.99 0.1546 0.000 85 92 0.12751 88 91 0.65887 90 92 0.11390 5 Singlet-A 4.3956 282.06 0.0323 0.000 86 92 0.11179 88 91 -0.10652 90 92 0.66582 6 Singlet-A 4.4279 280.01 0.0072 0.000 85 91 0.49866 88 92 -0.35651 89 92 0.30501 90 92 -0.10269 7 Singlet-A 4.4983 275.63 0.0136 0.000 85 91 -0.11310 86 91 0.65398 87 91 0.13250 8 Singlet-A 4.5119 274.79 0.0072 0.000 86 92 -0.24877 87 92 0.61547 90 92 0.12566 9 Singlet-A 4.5975 269.68 0.0151 0.000 85 91 -0.21890 87 92 0.12672 88 92 0.20405 89 92 0.61695 10 Singlet-A 4.8826 253.93 0.0646 0.000 83 91 0.20841 84 91 -0.21849 85 91 0.35120 85 92 0.10812 88 92 0.49217 PT20994.700S 2024-09-17T17:15:38.000 -88.87116 -88.81608 -77.19732 -19.16369 -19.16169 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0.08196 0.08385 0.08669 0.09175 0.09369 0.09965 0.10430 0.10588 0.10883 0.11100 0.11771 0.12097 0.12124 0.12360 0.12534 0.13014 0.13338 0.13795 0.14279 0.14530 0.15101 0.15321 0.15552 0.15958 0.16207 0.16433 0.16645 0.16893 0.16949 0.17412 0.17491 0.18062 0.18329 0.18941 0.18991 0.19439 0.19795 0.20033 0.20404 0.20502 0.20808 0.21014 0.21396 0.21609 0.21915 0.22106 0.22211 0.22604 0.22845 0.23490 0.23593 0.23839 0.23986 0.24175 0.24819 0.24978 0.25353 0.25589 0.26053 0.26071 0.26538 0.26943 0.27367 0.27440 0.27623 0.27897 0.28232 0.28510 0.29189 0.29711 0.29933 0.30296 0.30920 0.31068 0.31728 0.31991 0.32323 0.32653 0.33009 0.33725 0.33869 0.34455 0.34839 0.35442 0.35567 0.35902 0.35944 0.36272 0.36919 0.37391 0.38072 0.38859 0.39074 0.39209 0.39537 0.40405 0.40985 0.41481 0.42174 0.42622 0.44216 0.44731 0.45781 0.46238 0.47257 0.47989 0.49037 0.49179 0.49854 0.50833 0.52103 0.52602 0.53020 0.53752 0.53948 0.54955 0.55087 0.56385 0.56894 0.57241 0.58216 0.58577 0.59412 0.59802 0.60461 0.61646 0.61751 0.62652 0.63190 0.63400 0.64357 0.65133 0.66042 0.66158 0.66562 0.67169 0.67942 0.68310 0.68791 0.69765 0.69770 0.70645 0.71376 0.71542 0.72742 0.72881 0.73428 0.74571 0.75130 0.75608 0.76043 0.76633 0.77151 0.77751 0.78148 0.79029 0.80328 0.80910 0.82211 0.82787 0.83490 0.83644 0.84287 0.85054 0.85410 0.86210 0.86624 0.87176 0.87811 0.88056 0.88207 0.89146 0.90215 0.90815 0.91471 0.91945 0.93353 0.94139 0.94510 0.95100 0.95436 0.96581 0.97964 0.98080 0.98575 0.99364 0.99571 1.01207 1.02462 1.03328 1.03880 1.04485 1.05045 1.06475 1.06832 1.07609 1.08530 1.10319 1.10615 1.11379 1.12179 1.13433 1.15345 1.16219 1.17310 1.19300 1.19460 1.21663 1.22492 1.23983 1.24611 1.26263 1.26998 1.28018 1.28426 1.29552 1.31158 1.31412 1.33242 1.34277 1.35045 1.37161 1.39000 1.42433 1.43758 1.45093 1.47509 1.47899 1.48716 1.50218 1.50721 1.51957 1.52802 1.53361 1.53997 1.55466 1.55632 1.56243 1.57008 1.57337 1.58414 1.58913 1.59372 1.59821 1.61200 1.61654 1.62916 1.63288 1.64152 1.64483 1.65592 1.65680 1.66169 1.67028 1.68294 1.68480 1.69702 1.70969 1.71662 1.71829 1.72092 1.73492 1.74040 1.74363 1.75232 1.76311 1.76464 1.79132 1.79846 1.80352 1.81160 1.81656 1.83472 1.84810 1.86093 1.86728 1.87319 1.88516 1.88794 1.90805 1.91373 1.92109 1.92319 1.93833 1.94704 1.95248 1.96095 1.97211 1.97459 1.98602 2.00439 2.01613 2.02514 2.04549 2.04894 2.06904 2.07233 2.07619 2.07786 2.09285 2.10740 2.13079 2.15195 2.18010 2.18272 2.19574 2.20430 2.25465 2.27319 2.28687 2.29299 2.31228 2.32026 2.33831 2.34797 2.35217 2.35733 2.40594 2.42750 2.43546 2.46439 2.47420 2.47872 2.48284 2.50666 2.51352 2.52693 2.53085 2.54171 2.55465 2.58566 2.58783 2.60044 2.60307 2.61103 2.62964 2.64810 2.65496 2.65999 2.67619 2.68691 2.69454 2.71351 2.72637 2.73769 2.74607 2.75286 2.75684 2.76278 2.77639 2.77980 2.78864 2.79821 2.80704 2.82571 2.82945 2.84938 2.86172 2.86750 2.87187 2.87384 2.88742 2.90322 2.90872 2.92055 2.92812 2.93087 2.93962 2.94790 2.96148 2.99234 2.99646 3.02196 3.04164 3.09265 3.10815 3.12071 3.17018 3.18343 3.20317 3.24328 3.24849 3.28793 3.32524 3.34989 3.35995 3.36447 3.40256 3.43896 3.45211 3.47092 3.53764 3.55032 3.61606 3.64067 3.69481 3.77709 3.80557 3.81683 3.82177 3.82653 3.83097 3.83220 3.84575 3.86220 3.92903 3.95773 3.97735 4.01383 4.02100 4.03555 4.03892 4.07715 4.16446 4.21163 4.22977 4.24830 4.32539 4.59099 4.82656 4.85991 4.92448 5.10030 5.11715 5.14457 5.16184 5.23129 5.26127 5.46622 5.52104 5.67787 5.85730 7.17030 7.92945 7.98161 13.95921 13.98611 14.04672 17.35127 17.35294 17.36390 17.44754 17.48037 17.51214 23.63515 23.84280 23.85830 23.87361 23.91414 23.92933 23.94769 23.97702 24.00018 24.03058 24.08631 24.17126 35.43850 35.49650 35.68627 49.90669 49.92575 50.07059 163.30431 189.12056 189.17857 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 0.332451 -0.320956 -0.397563 0.041626 -0.037838 -0.299498 0.449243 -0.241968 0.055074 -0.577593 1.715062 -0.674803 -0.502979 -0.790512 -0.080295 -0.212279 0.006079 -0.175902 -0.184858 -0.490024 -0.679116 0.280150 0.251538 0.175955 0.177081 0.207698 0.206737 0.200296 0.193364 0.175411 0.176198 0.164375 0.164151 0.166745 0.176456 0.179470 0.171024 -0.00000 8.1314 4.0371 1.5216 9.2050 -143.7806 -148.5724 -140.2093 -3.8767 16.2478 4.2139 0.4068 -4.3850 3.9782 -3.8767 16.2478 4.2139 180.2236 67.6808 -24.3204 -9.6597 66.0651 24.5299 10.6854 -9.0989 22.8433 -9.1448 -5560.6705 -1966.3970 -1619.2590 -75.5763 323.8039 -23.3033 6.3993 57.3346 26.1536 -1241.0113 -1278.6928 -626.1725 33.1337 54.5621 -9.3997 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Azinphos-ethyl CONF345 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1994.9902608 RMSD=3.931e-09 PG=C01 [X(C12H16N3O3P1S2)] 0 1.6698676898 1.5965075768 -1.5134860403 0 3.9543109398 0.5790952469 0.7365499664 0 2.2539389559 0.1245743532 -0.1084194803 0 2.1752363628 -1.2101271302 -0.9891881491 0 1.0096103341 -0.1101981597 0.892561125 0 -0.9719812267 -1.5313448076 -1.2887614423 0 -0.9799288518 0.765270056 -1.2988045504 0 -1.4697069004 1.9826457674 -0.9079917667 0 -2.3615226324 2.0595992039 -0.0218403754 0 0.1252455426 0.8612191842 -2.2363495695 0 -2.4410041032 -0.376144727 0.1931442905 0 -1.4214200087 -0.4854815116 -0.8401257432 0 -2.861338526 0.9074622075 0.5814219461 0 -2.9747624048 -1.5089511211 0.8189404173 0 -3.8127831884 1.0593412686 1.601277631 0 2.149709144 -2.5517679006 -0.3897704734 0 0.6469893447 0.8178108909 1.9641831006 0 -3.9129272865 -1.3509798924 1.8263898488 0 -4.3286767527 -0.067154785 2.2186285204 0 2.1572932299 -3.5433730232 -1.5272838547 0 -0.1017217477 0.0368878396 3.0184133027 0 0.3385647173 -0.1283702582 -2.6268187919 0 -0.1401575944 1.5387279856 -3.0470866847 0 -2.6385301035 -2.4915307807 0.5126555556 0 -4.1240808903 2.0570504581 1.8869463986 0 3.0284083338 -2.6597807912 0.251207066 0 1.2448359351 -2.630835006 0.2145227626 0 1.5573019943 1.2637120632 2.3711915586 0 0.0330819825 1.606674684 1.5245557402 0 -4.3279131872 -2.2227211923 2.3186397235 0 -5.0614462239 0.0406579905 3.009880221 0 1.2826879675 -3.4032394091 -2.1667998751 0 3.0620590135 -3.437394012 -2.1310436195 0 2.1295531725 -4.5580282605 -1.1190552208 0 -0.4169646338 0.7201364955 3.8124204608 0 -0.9907329323 -0.4396738438 2.6015211104 0 0.5391487551 -0.732195813 3.4567561573 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6699,1.5965,-1.5135;3.9543,.5791,.7366;2.2539,.1246,-.1084;2.1752,-1.2101,-.9892;1.0096,-.1102,.8926;-.972,-1.5313,-1.2888;-.9799,.7653,-1.2988;-1.4697,1.9826,-.908;-2.3615,2.0596,-.0218;.1252,.8612,-2.2363;-2.441,-.3761,.1931;-1.4214,-.4855,-.8401;-2.8613,.9075,.5814;-2.9748,-1.509,.8189;-3.8128,1.0593,1.6013;2.1497,-2.5518,-.3898;.647,.8178,1.9642;-3.9129,-1.351,1.8264;-4.3287,-.0672,2.2186;2.1573,-3.5434,-1.5273;-.1017,.0369,3.0184;.3386,-.1284,-2.6268;-.1402,1.5387,-3.0471;-2.6385,-2.4915,.5127;-4.1241,2.057,1.8869;3.0284,-2.6598,.2512;1.2448,-2.6308,.2145;1.5573,1.2637,2.3712;.0331,1.6067,1.5246;-4.3279,-2.2227,2.3186;-5.0614,.0407,3.0099;1.2827,-3.4032,-2.1668;3.0621,-3.4374,-2.131;2.1296,-4.558,-1.1191;-.417,.7201,3.8124;-.9907,-.4397,2.6015;.5391,-.7322,3.4568; oldchk=opt-b3lyp-pople.chk #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 Azinphos-ethyl CONF345 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 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 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 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 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 1113 A 987 A 987 1436 1113 90 90 2319.5996860272 37 37 37 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 -0.0485608532 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.363996 0.000000 2.117059 1.952390 0.000000 2.899566 3.056893 1.601055 0.000000 3.022887 3.028321 1.614136 2.471742 0.000000 4.100406 5.729241 3.813376 3.177720 3.271778 0.000000 2.785402 5.340791 3.505055 3.735388 3.086551 2.296651 0.000000 3.220661 5.839045 4.237604 4.846236 3.710660 3.569432 1.369168 0.000000 4.323375 6.531217 5.005427 5.675302 4.112018 4.053491 2.283578 1.259572 0.000000 1.857159 4.855869 3.098720 3.169913 3.393499 2.797533 1.452449 2.359238 3.538952 0.000000 4.868594 6.489054 4.731189 4.837676 3.530815 2.385070 2.379807 2.778455 2.446504 3.744215 0.000000 3.787367 5.702430 3.796818 3.671957 3.008812 1.223560 1.403453 2.469532 2.833870 2.480971 1.455731 0.000000 5.039370 6.825318 5.220619 5.684900 4.014559 3.607636 2.663677 2.304563 1.393256 4.106295 1.405378 2.456513 0.000000 6.054476 7.237319 5.555873 5.466362 4.223406 2.907583 3.692734 4.175971 3.717193 4.956062 1.399918 2.492562 2.430706 0.000000 6.328488 7.829824 6.371968 6.907777 5.012542 4.809796 4.064729 3.555127 2.396077 5.502245 2.434181 3.750406 1.403004 2.812553 0.000000 4.324485 3.785167 2.693108 1.469678 2.984202 3.405055 4.650131 5.824915 6.461524 4.376847 5.113489 4.150340 6.166043 5.367370 7.249531 0.000000 3.707672 3.535880 2.712664 3.894929 1.463239 4.326806 3.646466 3.753216 3.812804 4.233034 3.754705 3.720354 3.772059 4.454491 4.481028 4.376451 0.000000 7.142132 8.173517 6.629554 6.709177 5.161681 4.287874 4.779941 4.955727 4.177902 6.140563 2.405068 3.750600 2.785021 1.385663 2.422881 6.565731 5.051285 0.000000 7.258029 8.439318 6.984464 7.341482 5.500692 5.070803 4.927411 4.706500 3.662305 6.367584 2.785923 4.240651 2.404871 2.423012 1.384291 7.412593 5.060154 1.405313 0.000000 5.162959 5.034775 3.934000 2.394557 4.354253 3.727936 5.334676 6.638941 7.353867 4.902288 5.842563 4.757108 7.031589 5.998469 8.161782 1.509064 5.787165 7.273327 8.257346 0.000000 5.109702 4.685327 3.915854 4.774982 2.403319 4.665668 4.465440 4.590644 4.294322 5.323868 3.691203 4.111301 3.783162 3.934674 4.101909 4.835886 1.510566 4.227574 4.303211 6.211665 0.000000 2.446851 4.988625 3.174110 2.688009 3.582830 2.340142 2.073798 3.268119 4.343224 1.085015 3.967315 2.533248 4.648133 4.975681 6.043273 3.762643 4.697625 6.277024 6.727945 4.022312 5.664787 0.000000 2.373070 5.656985 4.045651 4.141521 4.422867 3.634417 2.088048 2.557438 3.789180 1.089381 4.411318 3.257259 4.579235 5.680625 5.943507 5.388597 5.123685 6.806980 6.917392 5.780643 6.248783 1.784662 0.000000 6.275317 7.276292 5.582651 5.202872 4.373100 2.635232 4.079105 4.837628 4.590774 5.141636 2.148479 2.708433 3.406982 1.082740 3.895210 4.872908 4.883985 2.156581 3.412409 5.316733 4.371169 4.929901 5.929301 0.000000 6.733861 8.292658 6.956658 7.656892 5.660438 5.735628 4.658691 3.855245 2.598093 6.040559 3.409128 4.604972 2.149527 3.895887 1.083484 8.110801 4.929989 3.415102 2.159657 9.081705 4.641190 6.713073 6.362781 4.978466 0.000000 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8.885292 7.397377 7.366005 5.914864 4.975301 5.763939 6.022093 5.261445 7.077375 3.389395 4.630713 3.868697 2.142331 3.398809 7.028752 5.841244 1.083723 2.157885 7.654616 4.843161 7.114765 7.776684 2.487539 4.306315 7.653807 5.970712 6.840595 5.857740 0.000000 8.257851 9.313529 7.952716 8.362212 6.431448 6.137853 5.979014 5.658766 4.533987 7.422804 3.869683 5.324393 3.389577 3.399376 2.140336 8.383261 5.855227 2.157870 1.083815 9.248856 4.959733 7.807757 7.946706 4.303328 2.491079 8.963727 7.397303 6.761036 5.532885 2.477654 0.000000 5.057094 5.605890 4.198301 2.644457 4.503152 3.059162 4.821755 6.178028 6.908236 4.419289 5.347759 4.193516 6.580868 5.534334 7.750926 2.152804 5.940236 6.866713 7.864404 1.092498 6.374755 3.439150 5.217512 4.835974 8.687967 3.073602 2.503745 6.515306 6.347193 7.279535 8.882932 0.000000 5.259253 5.015116 4.175127 2.655373 4.942162 4.540478 5.890049 7.170048 8.005055 5.207114 6.712436 5.521036 7.830829 6.990315 9.022988 2.156096 6.380455 8.286425 9.214181 1.092867 6.971158 4.314262 5.987914 6.354567 9.898170 2.506179 3.074820 6.680929 6.926813 8.711303 10.223369 1.780058 0.000000 6.184270 5.758737 4.792038 3.350730 5.008399 4.336949 6.167552 7.468577 8.072585 5.885052 6.332457 5.410439 7.594222 6.253538 8.617796 2.134793 6.372127 7.447978 8.544987 1.094050 6.573468 5.010276 6.785229 5.446789 9.586618 2.507768 2.505041 6.811898 7.027619 7.679211 9.481904 1.774398 1.774686 0.000000 5.786897 5.346861 4.781360 5.787994 3.354124 5.603505 5.142333 4.998449 4.503001 6.074662 4.289257 4.910054 4.055787 4.524609 4.066423 5.911986 2.134835 4.522786 4.296684 7.301833 1.093917 6.538699 6.913722 5.112593 4.386057 5.998056 5.189938 2.504065 2.494557 5.117354 4.762034 7.459365 8.044466 7.659192 0.000000 5.306422 5.382329 4.264979 4.848727 2.651504 4.040593 4.082223 4.291122 3.873946 5.132516 2.812046 3.468793 3.065084 2.873555 3.348358 4.824017 2.160926 3.157614 3.380421 6.048971 1.091444 5.403654 6.045190 3.359868 4.069658 5.158134 3.936587 3.073607 2.528951 3.794213 4.119245 6.057066 6.914378 6.367081 1.772187 0.000000 5.603989 4.558765 4.047844 4.761473 2.680170 5.044015 5.212040 5.518776 5.320587 5.926360 4.433875 4.729471 4.745455 4.461949 5.058826 4.549782 2.154513 4.781419 5.066652 5.946576 1.092863 6.116758 6.922321 4.675535 5.655962 4.493055 3.822944 2.489726 3.075682 5.215867 5.671302 6.269905 6.701245 6.172879 1.774801 1.776945 0.000000 C12H16N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8701,-1.7078,-1.2205;-3.58,-.9948,1.5874;-2.1924,-.3523,.3734;-2.4469,1.0175,-.4155;-.7571,-.0429,1.0438;.4845,1.6397,-1.4725;.6723,-.6442,-1.625;1.3406,-1.8255,-1.4445;2.4318,-1.8543,-.816;-.6239,-.8051,-2.2603;2.3694,.5681,-.4789;1.1151,.6231,-1.2156;2.9754,-.6854,-.2875;2.9531,1.72,.0617;4.1641,-.7885,.4506;-2.3764,2.3312,.2395;-.061,-.9747,1.9317;4.1263,1.6101,.7908;4.7289,.3558,.9872;-2.7521,3.3617,-.797;.8668,-.1698,2.8109;-1.0076,.1751,-2.5236;-.5206,-1.4229,-3.1516;2.4729,2.6785,-.0899;4.6162,-1.7636,.5877;-3.0687,2.3323,1.0853;-1.3568,2.4698,.6019;-.7993,-1.5184,2.5253;.4815,-1.6856,1.305;4.5822,2.4965,1.2161;5.6451,.2853,1.5618;-2.0608,3.3281,-1.6423;-3.7694,3.1962,-1.1605;-2.7022,4.3578,-.3473;1.4271,-.8515,3.4574;1.5796,.4029,2.2149;.2996,.519,3.4419; 0.4033174 0.1842198 0.1778488 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= 987 RedAO= T EigKep= 1.32D-06 NBF= 987 NBsUse= 984 1.00D-06 EigRej= 9.00D-07 NBFU= 984 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= 1094 1094 1094 1094 1094 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.99461323382 -1995.08645273571 -0.091839501890 -1995.08292567328 0.003527062428 -1995.08883351106 -0.005907837782 -1995.08891398637 -0.000080475308 -1995.08893151752 -0.000017531152 -1995.08893382223 -0.000002304703 -1995.08893398442 -0.000000162196 -1995.08893401007 -0.000000025643 -1995.08893401193 -0.000000001865 -1995.08893401232 -0.000000000385 -1995.08893401246 -0.000000000143 -1995.08893401 12 1.989445687878e+03 -9.345051312760e+03 3.040966518105e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413081039 LenY= 1411841157 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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0.44959 0.45235 0.45839 0.46155 0.46710 0.47206 0.47490 0.47684 0.48762 0.48804 0.49357 0.50008 0.50329 0.50693 0.50999 0.51215 0.51695 0.52323 0.52720 0.53100 0.53496 0.54126 0.54193 0.54739 0.55055 0.55758 0.55960 0.56488 0.56665 0.56879 0.57364 0.57595 0.57918 0.58430 0.58710 0.59212 0.59361 0.59558 0.60300 0.60714 0.61038 0.61380 0.61745 0.62231 0.62588 0.62799 0.63047 0.63441 0.64186 0.64616 0.64795 0.64994 0.65881 0.66173 0.66999 0.67196 0.67894 0.68499 0.69159 0.69439 0.69786 0.70646 0.71140 0.71694 0.71884 0.71999 0.72709 0.73103 0.74022 0.74053 0.74773 0.74956 0.75684 0.75833 0.76207 0.76741 0.77680 0.78300 0.78435 0.79074 0.79988 0.80458 0.80765 0.81339 0.81423 0.82357 0.82482 0.82982 0.83374 0.84306 0.84938 0.85472 0.85926 0.86666 0.87867 0.88474 0.88756 0.89058 0.89800 0.90282 0.90380 0.91119 0.91742 0.91902 0.92668 0.93135 0.93763 0.94102 0.94498 0.95006 0.96035 0.96571 0.97334 0.97777 0.98315 0.99235 0.99608 1.00331 1.00534 1.00985 1.01922 1.02568 1.02866 1.03415 1.04385 1.04848 1.05199 1.05714 1.06661 1.07076 1.07409 1.08074 1.09128 1.09388 1.09782 1.10178 1.10659 1.10908 1.11661 1.12045 1.12236 1.12557 1.13391 1.14031 1.14348 1.14479 1.15084 1.15338 1.16064 1.16291 1.16598 1.17194 1.17521 1.17778 1.18060 1.18551 1.19016 1.19688 1.19916 1.20317 1.20605 1.20980 1.21563 1.22391 1.22500 1.22709 1.23375 1.23815 1.24654 1.25174 1.25357 1.26362 1.26655 1.26888 1.27516 1.27855 1.27958 1.28559 1.29090 1.29623 1.29838 1.30226 1.30586 1.31589 1.32180 1.32384 1.33446 1.34279 1.34492 1.35209 1.35511 1.35768 1.36627 1.36744 1.37086 1.38039 1.38269 1.38701 1.38922 1.39020 1.40552 1.40725 1.41532 1.42231 1.42509 1.43453 1.43830 1.44500 1.44861 1.45773 1.46288 1.47226 1.47431 1.48472 1.48582 1.49208 1.49330 1.50757 1.51274 1.51607 1.52032 1.52297 1.53360 1.54057 1.54418 1.55088 1.56081 1.56985 1.57788 1.58278 1.58475 1.60343 1.60563 1.61973 1.62915 1.63342 1.64486 1.64973 1.65590 1.66561 1.67196 1.67532 1.68358 1.68611 1.70009 1.70219 1.70610 1.71321 1.72283 1.73287 1.74778 1.75278 1.76429 1.76809 1.77510 1.78550 1.79096 1.80730 1.81086 1.82297 1.82933 1.83278 1.84197 1.84729 1.85343 1.86605 1.87730 1.89266 1.89651 1.90858 1.91041 1.92171 1.92900 1.93341 1.94937 1.95281 1.96465 1.97306 1.98174 1.98774 1.99963 2.00421 2.01353 2.01910 2.02109 2.03355 2.04418 2.04844 2.05632 2.06086 2.06553 2.07136 2.07636 2.08233 2.08902 2.10406 2.11007 2.11326 2.12799 2.14072 2.15030 2.15407 2.16820 2.17403 2.18477 2.18858 2.19748 2.20093 2.21599 2.21725 2.22717 2.23872 2.25267 2.26250 2.26619 2.28287 2.30208 2.31035 2.31537 2.32463 2.33112 2.34070 2.35403 2.35552 2.36969 2.37826 2.38373 2.39049 2.40092 2.41926 2.43029 2.43272 2.46229 2.46888 2.47233 2.49188 2.50766 2.51867 2.52826 2.54906 2.55504 2.56385 2.59479 2.60821 2.63185 2.64611 2.65237 2.67149 2.68156 2.69213 2.70904 2.71563 2.73978 2.74841 2.75915 2.77752 2.79128 2.80544 2.80977 2.81283 2.81789 2.82534 2.82755 2.84716 2.86014 2.87772 2.88814 2.89689 2.90284 2.90645 2.91681 2.92495 2.93330 2.93769 2.94490 2.95768 2.96088 2.97029 2.97861 2.98619 2.99851 3.00173 3.01657 3.02644 3.04016 3.04685 3.06755 3.07129 3.07688 3.08977 3.10315 3.11766 3.12953 3.13430 3.14207 3.15333 3.15703 3.16997 3.18744 3.19496 3.20210 3.20364 3.22157 3.22517 3.23034 3.24453 3.24596 3.25219 3.25633 3.26229 3.27957 3.29302 3.29690 3.30882 3.32039 3.32423 3.33100 3.33713 3.35420 3.36236 3.36809 3.37199 3.38107 3.38862 3.39051 3.40773 3.40948 3.41494 3.43153 3.43231 3.44263 3.46482 3.48532 3.49010 3.50460 3.51464 3.52723 3.54099 3.55862 3.56274 3.57881 3.58516 3.59523 3.61452 3.62068 3.62972 3.63234 3.64244 3.66414 3.67431 3.68620 3.69238 3.69849 3.70096 3.70820 3.73132 3.73840 3.74661 3.75656 3.76637 3.77889 3.79149 3.80227 3.81127 3.82458 3.84384 3.84803 3.85579 3.87009 3.87268 3.88677 3.90871 3.92086 3.94355 3.95100 3.96122 3.97065 3.99347 4.02450 4.03050 4.05889 4.08159 4.09256 4.09942 4.11703 4.11836 4.13413 4.14313 4.15287 4.17119 4.18386 4.20616 4.20852 4.22637 4.23762 4.24273 4.25395 4.26592 4.27292 4.28071 4.28791 4.30079 4.30731 4.31231 4.31778 4.32975 4.33093 4.33541 4.34739 4.35445 4.35475 4.36039 4.36751 4.37327 4.38049 4.39714 4.39936 4.41033 4.41311 4.42255 4.43496 4.44116 4.44896 4.45449 4.46564 4.48711 4.51066 4.52025 4.52980 4.53769 4.54666 4.55292 4.56684 4.57715 4.58840 4.59525 4.59973 4.60971 4.62318 4.63567 4.64616 4.66363 4.67950 4.68813 4.69579 4.70065 4.70863 4.71236 4.72993 4.73408 4.76018 4.76501 4.77793 4.79583 4.80004 4.80840 4.81981 4.83340 4.84135 4.85316 4.86904 4.87327 4.91344 4.95828 4.96291 4.99300 5.00182 5.02907 5.09393 5.11373 5.13179 5.13875 5.15861 5.19215 5.22637 5.24034 5.25342 5.27860 5.28196 5.30246 5.33069 5.34896 5.35929 5.38697 5.40896 5.43009 5.46004 5.46921 5.49668 5.52518 5.53676 5.55591 5.57341 5.57449 5.59230 5.62042 5.62377 5.63365 5.66638 5.68514 5.71573 5.75347 5.75981 5.77265 5.78347 5.79326 5.80432 5.83029 5.84729 5.85675 5.87620 5.89294 5.90111 5.90835 5.92195 5.95508 6.02004 6.03911 6.06970 6.16691 6.21420 6.27481 6.29980 6.33442 6.34912 6.41171 6.56811 6.86608 6.88185 7.08621 7.10758 7.11780 7.13807 7.16454 7.21172 7.21923 7.22174 7.23606 7.24309 7.26096 7.27518 7.29884 7.34095 7.36250 7.36396 7.37005 7.39519 7.42745 7.43474 7.43765 7.44164 7.45098 7.45993 7.47322 7.51565 7.59056 7.59568 7.61851 7.63989 7.69967 7.74984 7.75843 7.76610 7.84408 7.88967 7.89386 7.91171 7.93997 7.95177 7.95815 7.96559 7.97917 8.01232 8.01940 8.04530 8.05391 8.07922 8.17609 8.19523 8.22510 8.25389 8.26508 8.27498 8.28872 8.29217 8.35851 8.37737 8.40684 8.44169 8.47555 8.49853 8.72867 9.37743 10.12092 10.16315 10.20954 10.38712 10.42905 10.52847 10.62744 10.65998 10.91429 10.96536 11.02235 11.13342 11.24444 11.48704 12.03370 14.25364 14.27481 14.35248 14.41127 14.42796 14.44334 14.45080 14.46872 14.48194 14.52732 14.56620 14.70146 14.75593 14.81355 14.86003 14.89491 14.93847 15.12545 17.45825 17.49912 17.55015 17.79600 17.84285 17.93544 24.09765 24.24046 24.25782 24.29084 24.52150 24.52848 24.91976 25.00573 25.19330 25.38209 25.42419 25.78346 35.94323 36.04232 36.51535 50.18004 50.19303 50.48249 164.12059 189.33780 189.38928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 -0.405534 -0.702680 1.110686 -0.441993 -0.373600 -0.824157 -0.157817 -0.170586 -0.699006 -0.058360 0.760939 0.594764 0.235288 -0.036006 -0.175892 0.080988 0.145599 -0.396581 -0.031626 -0.563261 -0.853662 0.236478 0.177366 0.179146 0.172427 0.182750 0.216244 0.190087 0.203752 0.161786 0.159454 0.170644 0.157468 0.161152 0.168521 0.264872 0.160351 -0.00000 8.0177 3.9494 1.3369 9.0371 -142.9718 -147.7943 -139.6074 -3.9771 16.3354 4.3364 0.4861 -4.3365 3.8504 -3.9771 16.3354 4.3364 175.4828 64.3890 -24.9287 -10.0541 64.9203 22.4558 9.8624 -9.0243 21.6430 -8.9834 -5540.6487 -1963.7230 -1616.8819 -75.4784 319.6079 -22.2190 7.8005 56.3875 26.7221 -1238.7165 -1274.7909 -624.9831 32.9972 53.7996 -9.6734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Azinphos-ethyl CONF345 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1995.088934 RMSD=4.584e-09 Dipole=-3.0522504,-1.3273664,1.2503092 Quadrupole=-6.0445059,-2.4358978,8.4804036,-3.0069823,-10.3070385,-1.8778537 PG=C01 [X(C12H16N3O3P1S2)] 0 1.6698676898 1.5965075768 -1.5134860403 0 3.9543109398 0.5790952469 0.7365499664 0 2.2539389559 0.1245743532 -0.1084194803 0 2.1752363628 -1.2101271302 -0.9891881491 0 1.0096103341 -0.1101981597 0.892561125 0 -0.9719812267 -1.5313448076 -1.2887614423 0 -0.9799288518 0.765270056 -1.2988045504 0 -1.4697069004 1.9826457674 -0.9079917667 0 -2.3615226324 2.0595992039 -0.0218403754 0 0.1252455426 0.8612191842 -2.2363495695 0 -2.4410041032 -0.376144727 0.1931442905 0 -1.4214200087 -0.4854815116 -0.8401257432 0 -2.861338526 0.9074622075 0.5814219461 0 -2.9747624048 -1.5089511211 0.8189404173 0 -3.8127831884 1.0593412686 1.601277631 0 2.149709144 -2.5517679006 -0.3897704734 0 0.6469893447 0.8178108909 1.9641831006 0 -3.9129272865 -1.3509798924 1.8263898488 0 -4.3286767527 -0.067154785 2.2186285204 0 2.1572932299 -3.5433730232 -1.5272838547 0 -0.1017217477 0.0368878396 3.0184133027 0 0.3385647173 -0.1283702582 -2.6268187919 0 -0.1401575944 1.5387279856 -3.0470866847 0 -2.6385301035 -2.4915307807 0.5126555556 0 -4.1240808903 2.0570504581 1.8869463986 0 3.0284083338 -2.6597807912 0.251207066 0 1.2448359351 -2.630835006 0.2145227626 0 1.5573019943 1.2637120632 2.3711915586 0 0.0330819825 1.606674684 1.5245557402 0 -4.3279131872 -2.2227211923 2.3186397235 0 -5.0614462239 0.0406579905 3.009880221 0 1.2826879675 -3.4032394091 -2.1667998751 0 3.0620590135 -3.437394012 -2.1310436195 0 2.1295531725 -4.5580282605 -1.1190552208 0 -0.4169646338 0.7201364955 3.8124204608 0 -0.9907329323 -0.4396738438 2.6015211104 0 0.5391487551 -0.732195813 3.4567561573