Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Isoxathion CONF165 water EM64L-G16RevC.01 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 82 82 552 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C13H16NO4PS)] C1[X(C13H16NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.1821609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8697,-.4027,1.6765;-2.5738,-.2558,.2801;-1.147,.213,.9471;-2.8504,.7733,-.8942;-2.225,-1.5255,-.602;1.482,.5298,-1.2065;.1404,.5241,-.966;2.1609,.2998,-.0728;3.6131,.2772,-.1447;.0323,.2814,.3055;1.2786,.1296,.9455;-3.2612,2.1289,-.5912;-2.2497,-2.8705,-.0689;4.3521,-.0442,.9953;4.2821,.5711,-1.3342;5.7351,-.0732,.9446;5.6668,.5421,-1.3766;-3.0813,2.9613,-1.8316;-1.0847,-3.1535,.8459;6.3971,.22,-.2409;1.4697,-.0713,1.9858;-4.3037,2.1117,-.2717;-2.6599,2.5274,.2286;-3.2019,-3.0365,.4377;-2.2192,-3.5098,-.9484;3.848,-.2776,1.9244;3.7328,.8271,-2.2303;-2.0364,3.0035,-2.137;-3.6769,2.5819,-2.6615;-3.4106,3.9788,-1.6219;-1.1379,-2.5844,1.7745;-1.1014,-4.211,1.111;-.1314,-2.9466,.3591;6.2976,-.3266,1.8332;6.1763,.7735,-2.3024;7.478,.1973,-.2791; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489520/Gau-3452166.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489520/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Isoxathion CONF165 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9107 1.6433 1.5857 1.585 1.3442 1.4485 1.4469 1.363 1.3413 1.299 1.4541 1.3581 1.3961 1.396 1.4093 1.0766 1.5046 1.0905 1.092 1.5081 1.0912 1.0877 1.3843 1.0825 1.3856 1.0818 1.3891 1.0817 1.3881 1.0818 1.0894 1.0897 1.0898 1.0904 1.0904 1.0901 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 108.3118 118.2187 119.6321 105.4807 105.2648 98.4018 125.6325 120.122 122.4005 110.386 104.8011 117.7998 109.0533 133.1469 119.4619 121.1603 119.3778 123.3472 123.6186 113.0181 102.7396 129.2437 128.0167 108.1442 108.5211 110.0292 111.3753 110.5541 108.1956 112.624 109.1087 104.3547 111.3391 111.0073 108.091 120.2498 120.266 119.4835 120.0393 120.8137 119.1466 120.1948 119.6257 120.1794 120.3681 119.4995 120.1324 111.5432 111.7081 108.7734 108.9151 107.9142 107.8461 112.3898 108.5205 111.6604 107.3601 108.8982 107.8192 119.7703 120.1208 120.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 172.2961 -60.225 43.2337 47.9416 -73.2975 178.2171 -32.747 89.2527 -162.0853 29.3244 -152.2411 164.5963 -74.4544 43.7517 -73.3452 50.821 166.1546 -0.4431 -179.7239 0.2978 179.0133 0.4296 -175.8899 4.0911 4.082 -175.937 -0.034 179.9733 179.9922 -0.0004 179.8687 0.1782 -0.1126 -179.8031 -179.9707 0.2713 0.0103 -179.7477 -178.8367 1.1561 -0.2574 179.7353 -62.4568 59.703 178.6312 178.3844 -59.4557 59.4724 58.0607 -179.7794 -60.8513 68.1897 -173.2337 -54.5293 -54.7373 63.8394 -177.4562 -175.2108 -56.6341 62.0702 0.1173 -179.8014 179.8102 -0.1085 0.0879 -179.8629 179.8499 -0.1009 -0.0189 179.9824 179.8994 -0.0993 -0.0839 179.9148 179.8666 -0.1347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 572 A 552 A 876 572 1869.8754083780 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 552 RedAO= T EigKep= 1.45D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 7.82D-07 NBFU= 550 Berny optimization. local minimum Step number 114 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00045 0.00162 0.00306 0.00432 0.00574 0.00741 0.00985 0.01182 0.01758 0.01955 0.02114 0.02186 0.02224 0.02239 0.02255 0.02265 0.02270 0.02295 0.02401 0.02541 0.03280 0.04093 0.04323 0.05092 0.05117 0.05678 0.05708 0.05891 0.05990 0.06039 0.10529 0.10978 0.11534 0.12246 0.13196 0.13635 0.14044 0.14381 0.14892 0.15303 0.15562 0.15950 0.15971 0.15993 0.16013 0.16026 0.16077 0.16187 0.16324 0.16818 0.18724 0.20175 0.21456 0.21613 0.21741 0.22099 0.22217 0.22610 0.23613 0.24071 0.25072 0.25756 0.26578 0.28274 0.29941 0.30455 0.31806 0.32101 0.32613 0.34525 0.34699 0.34753 0.34795 0.34822 0.34854 0.34871 0.34898 0.35107 0.35375 0.35717 0.35773 0.35795 0.35842 0.35942 0.36536 0.37357 0.37703 0.40268 0.41455 0.43308 0.44481 0.45122 0.46546 0.46941 0.47541 0.47879 0.49506 0.50427 0.52359 0.54274 0.55452 -9.56534141e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.66447 3.13174 3.01297 3.00897 2.57262 2.78396 2.78610 2.65359 2.57925 2.47740 2.75453 2.57868 2.65358 2.65235 2.67019 2.03349 2.85083 2.06310 2.06339 2.85908 2.06230 2.05684 2.62781 2.04760 2.63018 2.04624 2.63888 2.04814 2.63687 2.04813 2.06406 2.06430 2.06598 2.06447 2.06653 2.06381 2.04834 1.88749 2.07349 2.08208 1.83568 1.84791 1.71101 2.20922 2.11178 2.16367 1.91390 1.81664 2.05337 1.90210 2.32767 2.08971 2.10917 2.08430 2.15128 2.14726 1.98451 1.80760 2.25219 2.22332 1.86964 1.88664 1.88404 1.95457 1.95457 1.91138 1.94673 1.89100 1.80221 1.96046 1.95320 1.90273 2.09666 2.09643 2.09010 2.09588 2.09405 2.09325 2.09884 2.08774 2.09660 2.09930 2.08742 2.09647 1.93455 1.93479 1.90144 1.90479 1.89418 1.89318 1.94698 1.89565 1.93496 1.88950 1.90090 1.89460 2.09138 2.09557 2.09623 2.93241 -1.11858 0.68193 1.07262 -1.04195 -2.94330 -0.66506 1.46533 -2.92658 0.56740 -2.59316 3.11017 -1.06372 1.00232 -1.38205 0.78452 2.80077 -0.00701 3.13636 0.00384 3.13197 0.00774 3.11664 -0.02856 -0.03676 3.10122 0.00075 3.12909 -3.12978 -0.00144 3.13933 -0.00368 0.00129 3.14147 -3.13916 0.00208 -0.00116 3.14007 -3.12986 0.02470 -0.00559 -3.13422 -1.05920 1.05891 3.14090 -3.12487 -1.00676 1.07523 1.00330 3.12140 -1.07979 1.15558 -3.04642 -0.96621 -0.97134 1.10984 -3.09313 -3.11838 -1.03719 1.04302 -0.00059 3.14091 -3.14078 0.00072 0.00034 3.14138 -3.14090 0.00015 -0.00024 -3.14130 3.14144 0.00038 0.00037 3.14143 -3.14067 0.00039 0.00007 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00010 0.00009 0.00009 0.00003 0.00006 -0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00006 0.00001 -0.00002 -0.00008 -0.00011 -0.00005 0.00008 0.00004 0.00002 -0.00006 -0.00006 0.00012 0.00013 -0.00009 -0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00007 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 3.66446 3.13174 3.01297 3.00897 2.57263 2.78396 2.78610 2.65361 2.57926 2.47740 2.75452 2.57868 2.65358 2.65235 2.67018 2.03349 2.85084 2.06310 2.06339 2.85908 2.06230 2.05684 2.62781 2.04760 2.63018 2.04624 2.63888 2.04814 2.63687 2.04813 2.06406 2.06430 2.06597 2.06447 2.06652 2.06381 2.04834 1.88750 2.07349 2.08208 1.83568 1.84791 1.71102 2.20923 2.11180 2.16365 1.91389 1.81664 2.05337 1.90211 2.32766 2.08970 2.10917 2.08431 2.15127 2.14726 1.98452 1.80760 2.25218 2.22333 1.86964 1.88665 1.88404 1.95456 1.95456 1.91139 1.94673 1.89100 1.80221 1.96046 1.95320 1.90274 2.09666 2.09641 2.09012 2.09588 2.09405 2.09326 2.09884 2.08774 2.09660 2.09930 2.08742 2.09647 1.93455 1.93477 1.90145 1.90479 1.89419 1.89319 1.94698 1.89566 1.93495 1.88951 1.90090 1.89460 2.09139 2.09557 2.09623 2.93243 -1.11856 0.68196 1.07268 -1.04190 -2.94324 -0.66499 1.46540 -2.92651 0.56744 -2.59316 3.11029 -1.06360 1.00245 -1.38201 0.78457 2.80082 -0.00703 3.13639 0.00386 3.13194 0.00776 3.11681 -0.02838 -0.03657 3.10142 0.00074 3.12910 -3.12980 -0.00145 3.13935 -0.00364 0.00130 3.14150 -3.13918 0.00207 -0.00118 3.14008 -3.12982 0.02471 -0.00559 -3.13424 -1.05917 1.05893 3.14092 -3.12484 -1.00674 1.07525 1.00333 3.12142 -1.07976 1.15560 -3.04639 -0.96618 -0.97133 1.10987 -3.09310 -3.11837 -1.03717 1.04304 -0.00060 3.14092 -3.14080 0.00072 0.00034 3.14140 -3.14091 0.00014 -0.00025 -3.14130 3.14143 0.00037 0.00037 3.14143 -3.14068 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000031 0.001026 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.065240e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9392 1.6572 1.5944 1.5923 1.3614 1.4732 1.4743 1.4042 1.3649 1.311 1.4576 1.3646 1.4042 1.4036 1.413 1.0761 1.5086 1.0917 1.0919 1.513 1.0913 1.0884 1.3906 1.0835 1.3918 1.0828 1.3964 1.0838 1.3954 1.0838 1.0923 1.0924 1.0933 1.0925 1.0936 1.0921 1.0839 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 108.1453 118.8022 119.2947 105.1766 105.8775 98.0335 126.5788 120.9959 123.9689 109.6583 104.0858 117.6493 108.9823 133.3657 119.7315 120.8464 119.4217 123.259 123.029 113.7041 103.5676 129.0409 127.3868 107.1227 108.0965 107.9475 111.9884 111.9884 109.5142 111.5397 108.3461 103.2589 112.3259 111.9101 109.0183 120.1297 120.1164 119.7539 120.0853 119.9803 119.9344 120.2549 119.6186 120.1265 120.281 119.6001 120.1189 110.8418 110.8551 108.9444 109.1362 108.5286 108.4713 111.5539 108.6127 110.8653 108.2606 108.9135 108.5524 119.8274 120.0674 120.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 168.0149 -64.0899 39.0719 61.4568 -59.6995 -168.6386 -38.105 83.9572 -167.6807 32.5098 -148.5772 178.1997 -60.9468 57.4285 -79.1858 44.9499 160.4722 -0.4015 179.6999 0.2201 179.4484 0.4437 178.5702 -1.6365 -2.1065 177.6868 0.043 179.2835 -179.3231 -0.0827 179.8701 -0.2107 0.0739 179.9931 -179.8606 0.1191 -0.0667 179.913 -179.3275 1.415 -0.3202 -179.5777 -60.6878 60.6708 179.9603 -179.0418 -57.6832 61.6063 57.4847 178.8433 -61.8672 66.2098 -174.5468 -55.3596 -55.654 63.5894 -177.2234 -178.6699 -59.4265 59.7607 -0.0338 179.961 -179.9534 0.0414 0.0196 179.9881 -179.9602 0.0083 -0.0139 -179.9834 179.9913 0.0218 0.0211 179.9906 -179.9473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0346574052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8697,-.4027,1.6765;-2.5738,-.2558,.2801;-1.147,.213,.9471;-2.8504,.7733,-.8942;-2.225,-1.5256,-.602;1.482,.5298,-1.2065;.1404,.5241,-.966;2.1609,.2998,-.0728;3.6131,.2772,-.1447;.0323,.2815,.3055;1.2786,.1296,.9455;-3.2612,2.1289,-.5912;-2.2497,-2.8705,-.0689;4.352,-.0442,.9953;4.2821,.5711,-1.3342;5.7351,-.0732,.9446;5.6668,.5421,-1.3766;-3.0813,2.9613,-1.8315;-1.0847,-3.1535,.8459;6.3971,.22,-.2409;1.4697,-.0713,1.9858;-4.3037,2.1117,-.2717;-2.6599,2.5274,.2286;-3.2019,-3.0365,.4377;-2.2192,-3.5098,-.9484;3.848,-.2776,1.9244;3.7328,.8271,-2.2303;-2.0364,3.0035,-2.137;-3.6769,2.5819,-2.6615;-3.4106,3.9788,-1.6219;-1.1379,-2.5843,1.7745;-1.1014,-4.211,1.111;-.1314,-2.9466,.3591;6.2976,-.3266,1.8332;6.1763,.7735,-2.3024;7.478,.1973,-.2791; 0.000000 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3.066519 4.413709 4.418323 5.437780 6.863240 3.987392 5.444245 0.000000 3.244354 2.915838 3.556173 2.088402 4.258961 5.917991 4.594940 6.466146 7.879622 4.459417 5.715840 1.091745 5.535043 8.684962 8.629955 10.035348 9.989027 2.168204 6.305999 10.628979 6.178206 0.000000 3.943479 2.887768 2.734166 2.086613 4.114342 4.390064 3.210761 4.942654 6.294849 3.193213 4.363109 1.091901 5.458154 7.148519 6.996342 8.458067 8.331349 2.168323 5.880136 8.987209 4.955545 1.783412 0.000000 3.022708 2.865535 3.801050 4.131090 2.092257 6.019449 5.022522 6.154220 7.378175 4.517892 5.301040 5.433972 1.091321 7.921837 8.255618 9.188993 9.478096 6.500203 2.175881 9.902204 5.475182 5.533861 5.751096 0.000000 4.410904 3.512040 4.356511 4.339974 2.023477 5.513145 4.697954 5.883268 6.996620 4.612214 5.400060 5.796639 1.088433 7.734384 7.615634 8.911072 8.809404 6.565476 2.168572 9.400771 5.824806 6.177201 6.134203 1.774775 0.000000 7.715172 6.673607 5.137582 7.433425 6.782049 4.044169 4.822131 2.690913 2.161659 4.209739 2.800841 7.785852 6.883182 1.083544 3.408888 2.145531 3.874664 8.759291 5.654373 3.396499 2.407955 8.382386 6.947382 7.517902 7.562662 0.000000 8.688690 6.922476 5.882959 6.879274 6.580527 2.469774 3.845381 2.710230 2.159026 4.526342 4.069627 7.293104 7.132969 3.407411 1.082823 3.874596 2.147979 7.560131 6.430805 3.397247 4.866655 8.279166 6.664911 8.128438 7.342795 4.306966 0.000000 5.571688 4.174184 4.529085 2.655248 4.713254 4.841776 3.824410 5.911663 7.141181 4.568290 5.822664 2.154392 6.183360 8.302025 7.400504 9.498528 8.725553 1.092255 6.873009 9.690955 6.691212 3.074217 2.504762 6.664618 6.466033 8.391352 6.726383 0.000000 5.101323 4.192602 5.066494 2.655358 4.837915 6.257192 5.039931 7.231040 8.567860 5.525797 6.892482 2.154651 6.249333 9.653926 8.957349 10.923771 10.316680 1.092379 7.238461 11.227120 7.639121 2.506151 3.074562 6.476748 6.504501 9.610800 8.325132 1.780051 0.000000 5.651528 4.770709 5.125274 3.352699 5.732056 6.122738 5.053825 6.987940 8.241865 5.470276 6.681200 2.131193 7.184348 9.259303 8.647203 10.485017 9.951672 1.093267 7.912345 10.801842 7.384402 2.502366 2.504126 7.450945 7.614776 9.212326 8.085402 1.774032 1.773494 0.000000 3.820169 3.190765 2.849991 4.621891 2.796228 4.581221 3.984616 4.233023 5.290767 3.109122 3.284233 5.688376 2.167250 5.590313 6.359931 6.836092 7.477107 6.910657 1.092470 7.688552 3.222795 5.992468 5.519854 2.513511 3.080292 5.091893 6.498903 6.889345 7.271651 7.746726 0.000000 4.976507 4.384941 4.439569 5.687898 3.400020 5.546981 5.100625 5.325679 6.178043 4.541775 4.690623 6.961188 2.130973 6.495478 7.042429 7.577163 8.049943 8.028550 1.093558 8.292970 4.713353 7.297986 6.953912 2.518955 2.484673 6.137136 7.126248 7.927063 8.228333 8.971047 1.771451 0.000000 4.962337 3.733301 3.500636 4.751672 2.701945 3.826963 3.495024 3.773496 4.701921 3.178688 3.388418 5.974804 2.158427 5.291544 5.461509 6.434575 6.575259 6.908813 1.092124 7.005197 3.747594 6.535965 5.853898 3.079731 2.520016 5.131851 5.436316 6.631271 7.237721 7.840054 1.777553 1.774427 0.000000 10.167565 9.061112 7.554613 9.728894 9.022588 5.797068 6.881036 4.617915 3.402057 6.515692 5.148667 10.061004 9.040371 2.144323 3.875601 1.083826 3.399125 10.894730 7.725022 2.154991 4.870464 10.726688 9.191572 9.743237 9.586250 2.463968 4.958422 10.400297 11.776235 11.303143 7.304073 8.039120 7.076805 0.000000 10.925919 9.248498 8.081579 9.316417 8.875484 4.837330 6.240002 4.631401 3.401904 6.726785 5.935716 9.688565 9.234428 3.874954 2.145250 3.399241 1.083824 9.961434 8.311511 2.153950 6.449165 10.649370 8.983278 10.223521 9.417087 4.958488 2.467520 9.116335 10.758238 10.410207 8.346392 8.818139 7.302691 4.296850 0.000000 11.556294 10.139992 8.758234 10.519230 9.899844 6.102765 7.439231 5.340550 3.882972 7.507699 6.349315 10.866717 10.043865 3.398049 3.398874 2.154452 2.153896 11.410501 8.854031 1.083933 6.459055 11.700007 10.045520 10.915688 10.385079 4.289693 4.291377 10.711939 12.273707 11.822405 8.681781 9.210489 7.982705 2.483488 2.482919 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0164,-1.1485,-1.2204;2.7036,-.2871,-.0825;1.2833,-.172,-.9287;2.9953,1.1886,.446;2.3261,-.9529,1.3137;-1.4935,1.0412,.7523;-.1012,.986,.5785;-2.1034,.241,-.1699;-3.5587,.1634,-.1413;.0626,.1571,-.4239;-1.1489,-.3472,-.9478;3.1599,2.312,-.4928;2.2004,-2.4065,1.526;-4.233,-.623,-1.0893;-4.2978,.8623,.8258;-5.621,-.705,-1.068;-5.6867,.7747,.8403;3.3758,3.5546,.335;.8728,-2.9286,1.0222;-6.3523,-.0073,-.1044;-1.2704,-1.0416,-1.7608;4.0156,2.0948,-1.1349;2.2552,2.3778,-1.1006;3.0483,-2.8983,1.0462;2.2945,-2.5102,2.6054;-3.6737,-1.1671,-1.8411;-3.787,1.4703,1.562;2.5165,3.7448,.9819;4.2735,3.4608,.9503;3.5026,4.4095,-.3346;.794,-2.8432,-.064;.7892,-3.9857,1.2898;.0425,-2.3874,1.481;-6.133,-1.3139,-1.804;-6.2496,1.3175,1.5908;-7.4341,-.0736,-.0904; 0.5745823 0.1349555 0.1219514 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 552 RedAO= T EigKep= 1.36D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 6.36D-07 NBFU= 550 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. 1 -2.11297972e+00 -6.68122354e-01 -4.02975875e-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 16 15 8 8 8 8 7 6 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 -0.010787584 -0.001932011 0.011679800 0.001029163 0.001323237 -0.003139710 -0.006637198 0.000744467 0.007407501 0.000911199 -0.003458044 -0.005699987 0.000696558 0.003678638 -0.006220813 0.014694088 0.003151576 -0.019658637 -0.019499336 0.002694357 -0.010940165 0.012476512 -0.001626022 0.008188576 -0.003783749 -0.000035831 0.000258075 0.005761411 -0.000987105 0.008523488 -0.001874530 -0.001440546 0.007407947 -0.003058202 0.011314672 0.002236749 -0.000988791 -0.012349785 0.002088960 -0.001248109 -0.001643859 0.005580175 -0.001318357 0.001557403 -0.005399157 0.002380818 -0.001092299 0.004197950 0.002325052 0.001025351 -0.004320018 0.000266292 0.002214224 -0.002634942 0.003023213 -0.001396651 0.002691665 0.005490921 -0.000092560 -0.000220464 -0.000463980 -0.000020592 -0.000552161 -0.001194666 -0.001335471 -0.000036071 0.001850699 -0.001773871 0.000727839 -0.001009073 0.000851451 -0.000059843 0.000208185 0.000579647 -0.001733785 -0.000717202 -0.000100354 0.000498441 -0.001911810 -0.000054551 0.000105225 0.001970068 -0.000950815 -0.000134392 -0.001141871 -0.001903970 -0.000983809 -0.000939397 0.002355351 0.000735916 -0.000158001 0.001776561 0.000624538 -0.000419009 -0.002395682 0.000315849 0.000878646 0.001401158 -0.001472222 0.000818709 -0.000313806 0.001259062 0.000798168 0.000280125 -0.001299280 0.001571163 -0.000044394 -0.000022299 0.019658637 0.004841930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1600.56724292397 -1600.56724657708 -0.000003653114 -1600.56724659627 -0.000000019186 -1600.56724660588 -0.000000009609 -1600.56724660784 -0.000000001962 -1600.56724660808 -0.000000000235 -1600.56724660801 0.000000000066 -1600.56724660815 -0.000000000142 -1600.56724661 8 1.595969977335e+03 -7.482694569504e+03 2.429424206974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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) PT222501.100S 2024-09-23T11:05:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 -0.319438 0.458261 -0.091343 -0.057559 -0.151075 0.291077 -0.560807 0.237438 0.457462 0.045074 -0.183392 -0.244615 -0.181156 -0.780648 0.162149 -0.429879 -0.309630 -0.534015 -0.496518 -0.185293 0.188047 0.212824 0.211680 0.200963 0.194477 0.173765 0.162892 0.161067 0.165096 0.170073 0.181911 0.175132 0.172364 0.167878 0.167567 0.168171 -0.00000 -88.82125 -77.22128 -19.22287 -19.19197 -19.17140 -19.16923 -14.37251 -10.28869 -10.26247 -10.23585 -10.23465 -10.20488 -10.18925 -10.18720 -10.18645 -10.18311 -10.18200 -10.18183 -10.16153 -10.16148 -7.90928 -6.70107 -5.87384 -5.86591 -5.86564 -4.86422 -4.86263 -4.86105 -1.15947 -1.12125 -1.07409 -1.05100 -0.89060 -0.86928 -0.82246 -0.79254 -0.76205 -0.76020 -0.75879 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1.01350 1.02134 1.02798 1.04896 1.05121 1.06566 1.07267 1.07726 1.08670 1.09436 1.09918 1.10033 1.10872 1.12206 1.13032 1.13617 1.16218 1.17673 1.19233 1.19409 1.22565 1.23548 1.24528 1.24694 1.26079 1.26535 1.27412 1.28251 1.28850 1.31467 1.32538 1.34247 1.35807 1.38766 1.40864 1.42240 1.44966 1.46396 1.47033 1.48966 1.49157 1.50073 1.51689 1.52478 1.52679 1.53697 1.53998 1.54674 1.55297 1.55991 1.56628 1.56763 1.57507 1.58128 1.59128 1.60779 1.61904 1.62656 1.62920 1.63969 1.64559 1.65053 1.65636 1.65944 1.66419 1.66807 1.67361 1.70374 1.71349 1.72131 1.72593 1.73619 1.74920 1.75919 1.77402 1.77558 1.78240 1.78446 1.79520 1.79978 1.81670 1.84244 1.85015 1.86522 1.86531 1.87010 1.87201 1.89204 1.90070 1.91740 1.92022 1.93709 1.94893 1.95899 1.96243 1.97648 1.97805 1.98101 1.99255 1.99668 2.01952 2.02724 2.03910 2.04512 2.07732 2.07938 2.08856 2.10886 2.11816 2.12489 2.12790 2.15705 2.17258 2.19020 2.20337 2.27377 2.28370 2.28980 2.31907 2.32747 2.34012 2.34584 2.35018 2.37010 2.39978 2.40370 2.41303 2.43428 2.45088 2.46322 2.47113 2.47666 2.50049 2.50523 2.51055 2.52510 2.57042 2.58482 2.59386 2.61558 2.63006 2.63421 2.64622 2.65043 2.65705 2.66474 2.67963 2.69015 2.69828 2.70837 2.71562 2.72138 2.72598 2.75686 2.76172 2.76389 2.77092 2.78580 2.78984 2.79992 2.81411 2.81513 2.83145 2.83810 2.83984 2.84642 2.86362 2.87991 2.88766 2.90012 2.91385 2.91955 2.92542 2.92718 2.93976 2.96425 2.97585 2.99057 3.00438 3.02559 3.06192 3.07505 3.09044 3.12678 3.14032 3.15578 3.18560 3.19017 3.21593 3.23352 3.26648 3.28852 3.31002 3.34172 3.35382 3.37269 3.41458 3.43432 3.45917 3.49249 3.52672 3.54675 3.57590 3.64826 3.74881 3.80883 3.81283 3.81697 3.82138 3.82625 3.82944 3.84370 3.91525 3.95540 3.98455 3.99221 4.03443 4.08120 4.15625 4.16543 4.21885 4.23063 4.23838 4.40635 4.50374 4.75010 4.84493 4.99742 5.04298 5.05331 5.08674 5.10046 5.13323 5.21655 5.40580 5.45083 5.49531 5.69621 5.86914 7.21776 7.98670 13.92070 14.00030 14.02636 17.35232 17.37057 17.50407 23.59831 23.76306 23.85184 23.86447 23.91015 23.94487 23.95325 23.97843 23.98721 24.05459 24.09538 24.17555 24.18533 35.55761 49.88509 49.90408 49.91366 49.95713 163.33129 189.18693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 -0.312151 0.449025 -0.096677 -0.070187 -0.173990 0.254719 -0.515444 0.237775 0.456330 -0.036851 -0.082653 -0.255229 -0.144822 -0.767992 0.237607 -0.520553 -0.352769 -0.509050 -0.520151 -0.180226 0.190366 0.211374 0.215445 0.197031 0.198510 0.176815 0.164902 0.162668 0.166272 0.173011 0.180350 0.179023 0.176333 0.170424 0.170073 0.170692 -0.00000 -2.44451835e+00 -6.13614089e-01 -3.90243723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2133 -1.5597 -0.9919 6.4824 -122.3680 -118.5058 -133.1728 10.4048 6.6603 -6.2450 2.3142 6.1764 -8.4906 10.4048 6.6603 -6.2450 -207.0451 2.4934 13.7600 50.6852 37.2782 16.5483 -13.3111 -9.9258 11.4874 -52.3813 -8414.0334 -1775.7741 -778.5045 206.3954 71.6486 66.2485 -70.7137 48.3850 -12.1638 -1799.2683 -1671.7560 -413.7681 62.9042 24.2893 7.1528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1600.5672466 4.288E-9 2.911E-5 2.3459475,5.9228367,-8.2687842,-4.4848635,7.7202987,-1.9161331 C01 [X(C13H16N1O4P1S1)] 2.4680708 -0.3338752 0.5492141 -0.000031308 0.000001396 0.000068323 0.000011700 0.000017085 -0.000009997 -0.000015260 0.000072437 0.000009097 0.000063311 -0.000008381 -0.000027645 -0.000027183 0.000034725 -0.000020245 -0.000037668 0.000045417 -0.000002070 0.000006173 -0.000063400 0.000008060 0.000038511 0.000015181 -0.000014922 0.000005673 -0.000023773 -0.000019805 -0.000081632 0.000011510 -0.000006621 -0.000009130 -0.000094174 -0.000000807 -0.000059663 0.000035679 -0.000002000 0.000061914 -0.000060731 -0.000007872 0.000040158 0.000012950 0.000014535 -0.000012704 0.000077253 -0.000017007 -0.000016391 -0.000061642 0.000032212 0.000014036 0.000026437 -0.000001050 0.000002747 -0.000011914 0.000019936 -0.000013405 -0.000044334 0.000002219 0.000000835 -0.000032534 -0.000024880 -0.000029551 -0.000003692 0.000001064 -0.000011177 -0.000016659 0.000014068 0.000043925 -0.000033397 0.000023617 -0.000015151 0.000019264 -0.000005376 -0.000005468 0.000025994 -0.000023967 0.000057966 0.000016096 0.000022929 0.000012665 -0.000018987 0.000008546 0.000001672 0.000001185 -0.000002133 -0.000002646 0.000002793 -0.000004256 -0.000002720 0.000009348 0.000027242 0.000009197 0.000023996 -0.000020017 -0.000006859 -0.000010311 -0.000015946 0.000010068 0.000022213 -0.000004825 -0.000000099 0.000011060 -0.000009230 -0.000003492 -0.000005408 -0.000006893 0.000000953 0.000007318 -0.000004284 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9111,-.4397,1.7766;-2.6514,-.226,.318;-1.2105,.292,.9521;-2.9917,.8098,-.8454;-2.2988,-1.4805,-.597;1.4887,.5609,-1.2044;.1035,.5877,-.9755;2.1429,.3088,-.0334;3.5981,.2362,-.0736;-.0126,.3444,.3075;1.2247,.163,.9655;-3.1551,2.2456,-.5591;-2.146,-2.8552,-.0868;4.3171,.009,1.1111;4.293,.3863,-1.2838;5.7054,-.0645,1.0819;5.6827,.3112,-1.3043;-3.4229,2.9333,-1.8749;-.7929,-3.0612,.558;6.3927,.0863,-.1243;1.3851,-.0522,2.0075;-3.987,2.3598,.1386;-2.2351,2.6022,-.0913;-2.9684,-3.0598,.6008;-2.2685,-3.4674,-.9784;3.792,-.1084,2.0516;3.7477,.5604,-2.2029;-2.5871,2.7931,-2.5639;-4.3355,2.5486,-2.336;-3.55,4.0043,-1.6962;-.6851,-2.4618,1.4649;-.6929,-4.1156,.8302;.0113,-2.8034,-.1345;6.252,-.2395,2.0012;6.2113,.4281,-2.2432;7.4749,.0282,-.1437; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Isoxathion CONF165 water EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9111,-.4397,1.7766;-2.6514,-.226,.318;-1.2105,.292,.9521;-2.9917,.8098,-.8454;-2.2988,-1.4805,-.597;1.4887,.5609,-1.2044;.1035,.5877,-.9755;2.1429,.3088,-.0334;3.5981,.2362,-.0736;-.0126,.3444,.3075;1.2247,.163,.9655;-3.1551,2.2456,-.5591;-2.146,-2.8552,-.0868;4.3171,.009,1.1111;4.293,.3863,-1.2838;5.7054,-.0645,1.0819;5.6827,.3112,-1.3043;-3.4229,2.9333,-1.8749;-.7929,-3.0612,.558;6.3927,.0863,-.1243;1.3851,-.0522,2.0075;-3.987,2.3598,.1386;-2.2351,2.6022,-.0913;-2.9684,-3.0598,.6008;-2.2685,-3.4674,-.9784;3.792,-.1084,2.0516;3.7477,.5604,-2.2029;-2.5871,2.7931,-2.5639;-4.3355,2.5486,-2.336;-3.55,4.0043,-1.6962;-.6851,-2.4618,1.4649;-.6929,-4.1156,.8302;.0113,-2.8034,-.1345;6.252,-.2395,2.0012;6.2113,.4281,-2.2432;7.4749,.0282,-.1437; Optimization Isoxathion CONF165 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9392 1.6572 1.5944 1.5923 1.3614 1.4732 1.4743 1.4042 1.3649 1.311 1.4576 1.3646 1.4042 1.4036 1.413 1.0761 1.5086 1.0917 1.0919 1.513 1.0913 1.0884 1.3906 1.0835 1.3918 1.0828 1.3964 1.0838 1.3954 1.0838 1.0923 1.0924 1.0933 1.0925 1.0936 1.0921 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 108.1453 118.8022 119.2947 105.1766 105.8775 98.0335 126.5788 120.9959 123.9689 109.6583 104.0858 117.6493 108.9823 133.3657 119.7315 120.8464 119.4217 123.259 123.029 113.7041 103.5676 129.0409 127.3868 107.1227 108.0965 107.9475 111.9884 111.9884 109.5142 111.5397 108.3461 103.2589 112.3259 111.9101 109.0183 120.1297 120.1164 119.7539 120.0853 119.9803 119.9344 120.2549 119.6186 120.1265 120.281 119.6001 120.1189 110.8418 110.8551 108.9444 109.1362 108.5286 108.4713 111.5539 108.6127 110.8653 108.2606 108.9135 108.5524 119.8274 120.0674 120.1053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 168.0149 -64.0899 39.0719 61.4568 -59.6995 -168.6386 -38.105 83.9572 -167.6807 32.5098 -148.5772 178.1997 -60.9468 57.4285 -79.1858 44.9499 160.4722 -0.4015 179.6999 0.2201 179.4484 0.4437 178.5702 -1.6365 -2.1065 177.6868 0.043 179.2835 -179.3231 -0.0827 179.8701 -0.2107 0.0739 179.9931 -179.8606 0.1191 -0.0667 179.913 -179.3275 1.415 -0.3202 -179.5777 -60.6878 60.6708 179.9603 -179.0418 -57.6832 61.6063 57.4847 178.8433 -61.8672 66.2098 -174.5468 -55.3596 -55.654 63.5894 -177.2234 -178.6699 -59.4265 59.7607 -0.0338 179.961 -179.9534 0.0414 0.0196 179.9881 -179.9602 0.0083 -0.0139 -179.9834 179.9913 0.0218 0.0211 179.9906 -179.9473 0.0222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00058 0.00064 0.00232 0.00252 0.00273 0.00372 0.00410 0.00797 0.01179 0.01544 0.01617 0.01701 0.01788 0.01927 0.02210 0.02312 0.02486 0.02733 0.02854 0.02872 0.03455 0.04251 0.04262 0.04398 0.04400 0.04413 0.04448 0.04502 0.04786 0.06065 0.06217 0.09203 0.09288 0.09391 0.10601 0.10782 0.11563 0.11576 0.12010 0.12133 0.12166 0.12242 0.12368 0.12445 0.12871 0.12930 0.13142 0.13408 0.13708 0.14497 0.15498 0.16071 0.16476 0.16751 0.18391 0.18674 0.19327 0.19407 0.19612 0.20307 0.21530 0.23527 0.23739 0.24944 0.25955 0.26037 0.26791 0.27312 0.28394 0.28920 0.30221 0.31469 0.31675 0.32018 0.33381 0.33573 0.33615 0.33651 0.33671 0.33874 0.34310 0.34384 0.34748 0.34878 0.35134 0.35670 0.35800 0.35898 0.36052 0.36407 0.37837 0.38224 0.41204 0.41451 0.41924 0.44236 0.44992 0.45890 0.46217 0.49848 0.50372 0.55977 Angle between quadratic step and forces= 81.29 degrees. 1 2 3 0.01477262 0.00014919 0.00000001 0.00010663 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.66447 3.13174 3.01297 3.00897 2.57262 2.78396 2.78610 2.65359 2.57925 2.47740 2.75453 2.57868 2.65358 2.65235 2.67019 2.03349 2.85083 2.06310 2.06339 2.85908 2.06230 2.05684 2.62781 2.04760 2.63018 2.04624 2.63888 2.04814 2.63687 2.04813 2.06406 2.06430 2.06598 2.06447 2.06653 2.06381 2.04834 1.88749 2.07349 2.08208 1.83568 1.84791 1.71101 2.20922 2.11178 2.16367 1.91390 1.81664 2.05337 1.90210 2.32767 2.08971 2.10917 2.08430 2.15128 2.14726 1.98451 1.80760 2.25219 2.22332 1.86964 1.88664 1.88404 1.95457 1.95457 1.91138 1.94673 1.89100 1.80221 1.96046 1.95320 1.90273 2.09666 2.09643 2.09010 2.09588 2.09405 2.09325 2.09884 2.08774 2.09660 2.09930 2.08742 2.09647 1.93455 1.93479 1.90144 1.90479 1.89418 1.89318 1.94698 1.89565 1.93496 1.88950 1.90090 1.89460 2.09138 2.09557 2.09623 2.93241 -1.11858 0.68193 1.07262 -1.04195 -2.94330 -0.66506 1.46533 -2.92658 0.56740 -2.59316 3.11017 -1.06372 1.00232 -1.38205 0.78452 2.80077 -0.00701 3.13636 0.00384 3.13197 0.00774 3.11664 -0.02856 -0.03676 3.10122 0.00075 3.12909 -3.12978 -0.00144 3.13933 -0.00368 0.00129 3.14147 -3.13916 0.00208 -0.00116 3.14007 -3.12986 0.02470 -0.00559 -3.13422 -1.05920 1.05891 3.14090 -3.12487 -1.00676 1.07523 1.00330 3.12140 -1.07979 1.15558 -3.04642 -0.96621 -0.97134 1.10984 -3.09313 -3.11838 -1.03719 1.04302 -0.00059 3.14091 -3.14078 0.00072 0.00034 3.14138 -3.14090 0.00015 -0.00024 -3.14130 3.14144 0.00038 0.00037 3.14143 -3.14067 0.00039 0.00007 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00010 0.00009 0.00009 0.00003 0.00006 -0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00006 0.00001 -0.00002 -0.00008 -0.00011 -0.00005 0.00008 0.00004 0.00002 -0.00006 -0.00006 0.00012 0.00013 -0.00009 -0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00007 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00015 0.00004 -0.00011 0.00001 0.00005 0.00014 -0.00022 0.00018 -0.00006 0.00023 0.00013 0.00014 0.00010 0.00019 0.00000 -0.00004 -0.00003 0.00015 -0.00008 0.00002 -0.00001 -0.00000 0.00003 0.00002 -0.00007 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00000 0.00003 0.00000 -0.00023 0.00029 0.00060 -0.00044 0.00008 -0.00043 -0.00049 -0.00103 0.00058 0.00012 0.00012 -0.00037 -0.00021 0.00057 0.00052 -0.00041 -0.00012 -0.00009 0.00022 -0.00013 0.00010 0.00012 -0.00022 0.00005 -0.00084 0.00033 0.00032 -0.00006 0.00017 0.00012 -0.00030 -0.00024 0.00008 0.00018 0.00011 0.00004 0.00028 -0.00032 0.00007 0.00000 -0.00007 0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00008 0.00010 -0.00014 -0.00010 0.00011 -0.00005 -0.00012 -0.00001 0.00003 0.00024 -0.00029 0.00016 -0.00001 0.00001 -0.00000 -0.00184 -0.00189 -0.00249 -0.00972 -0.00926 -0.00909 -0.00039 -0.00021 -0.00081 0.00207 0.00243 -0.01522 -0.01528 -0.01536 -0.00042 -0.00044 -0.00055 0.00029 -0.00026 0.00019 -0.00034 -0.00067 -0.01481 -0.01518 -0.01542 -0.01579 -0.00056 -0.00070 0.00001 -0.00013 -0.00150 -0.00237 -0.00114 -0.00201 0.00126 -0.00028 0.00090 -0.00064 0.00047 0.00061 0.00079 0.00093 -0.00252 -0.00253 -0.00262 -0.00171 -0.00172 -0.00180 -0.00212 -0.00213 -0.00221 -0.00090 -0.00068 -0.00047 -0.00067 -0.00044 -0.00023 -0.00101 -0.00079 -0.00058 0.00053 -0.00033 0.00140 0.00054 -0.00005 -0.00076 0.00149 0.00078 0.00032 -0.00017 0.00119 0.00070 -0.00056 -0.00007 0.00015 0.00064 0.00023 0.00015 0.00004 -0.00011 0.00001 0.00005 0.00014 -0.00022 0.00018 -0.00006 0.00023 0.00013 0.00014 0.00010 0.00019 0.00000 -0.00004 -0.00003 0.00015 -0.00008 0.00002 -0.00001 -0.00000 0.00003 0.00002 -0.00007 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00000 0.00003 0.00000 -0.00023 0.00029 0.00060 -0.00044 0.00008 -0.00043 -0.00049 -0.00103 0.00058 0.00012 0.00012 -0.00037 -0.00021 0.00057 0.00052 -0.00041 -0.00012 -0.00009 0.00022 -0.00013 0.00010 0.00012 -0.00022 0.00005 -0.00084 0.00033 0.00032 -0.00006 0.00017 0.00012 -0.00030 -0.00024 0.00008 0.00018 0.00011 0.00004 0.00028 -0.00032 0.00007 0.00000 -0.00007 0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00008 0.00010 -0.00014 -0.00010 0.00011 -0.00005 -0.00012 -0.00001 0.00003 0.00024 -0.00029 0.00016 -0.00001 0.00001 -0.00000 -0.00184 -0.00189 -0.00249 -0.00972 -0.00926 -0.00909 -0.00039 -0.00021 -0.00081 0.00207 0.00243 -0.01522 -0.01528 -0.01536 -0.00042 -0.00044 -0.00055 0.00029 -0.00026 0.00019 -0.00034 -0.00067 -0.01481 -0.01518 -0.01542 -0.01579 -0.00056 -0.00070 0.00001 -0.00013 -0.00150 -0.00238 -0.00114 -0.00201 0.00126 -0.00028 0.00090 -0.00064 0.00047 0.00061 0.00079 0.00093 -0.00252 -0.00253 -0.00262 -0.00171 -0.00172 -0.00180 -0.00212 -0.00213 -0.00221 -0.00090 -0.00068 -0.00047 -0.00067 -0.00044 -0.00023 -0.00101 -0.00079 -0.00058 0.00053 -0.00033 0.00140 0.00054 -0.00005 -0.00076 0.00149 0.00078 0.00032 -0.00017 0.00119 0.00070 -0.00056 -0.00007 0.00015 0.00064 3.66470 3.13189 3.01301 3.00886 2.57264 2.78401 2.78624 2.65337 2.57943 2.47733 2.75476 2.57881 2.65372 2.65245 2.67038 2.03349 2.85079 2.06307 2.06355 2.85899 2.06232 2.05683 2.62781 2.04763 2.63019 2.04617 2.63893 2.04811 2.63685 2.04813 2.06407 2.06433 2.06600 2.06450 2.06652 2.06385 2.04834 1.88726 2.07378 2.08269 1.83524 1.84799 1.71058 2.20873 2.11075 2.16424 1.91402 1.81676 2.05300 1.90189 2.32824 2.09023 2.10876 2.08418 2.15119 2.14748 1.98438 1.80769 2.25231 2.22310 1.86969 1.88580 1.88437 1.95488 1.95451 1.91155 1.94686 1.89070 1.80197 1.96054 1.95338 1.90284 2.09670 2.09670 2.08978 2.09595 2.09405 2.09318 2.09886 2.08775 2.09658 2.09930 2.08737 2.09652 1.93463 1.93489 1.90130 1.90468 1.89429 1.89313 1.94686 1.89564 1.93500 1.88975 1.90061 1.89476 2.09137 2.09559 2.09623 2.93057 -1.12047 0.67944 1.06291 -1.05121 -2.95239 -0.66545 1.46512 -2.92739 0.56948 -2.59073 3.09495 -1.07900 0.98696 -1.38247 0.78409 2.80021 -0.00672 3.13609 0.00404 3.13163 0.00708 3.10182 -0.04374 -0.05218 3.08543 0.00019 3.12839 -3.12977 -0.00158 3.13782 -0.00605 0.00015 3.13946 -3.13790 0.00180 -0.00027 3.13943 -3.12939 0.02530 -0.00480 -3.13329 -1.06172 1.05637 3.13828 -3.12657 -1.00848 1.07343 1.00118 3.11928 -1.08200 1.15468 -3.04710 -0.96668 -0.97201 1.10940 -3.09336 -3.11939 -1.03798 1.04244 -0.00006 3.14058 -3.13938 0.00126 0.00029 3.14063 -3.13941 0.00092 0.00008 -3.14147 -3.14056 0.00108 -0.00020 3.14136 -3.14052 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000031 0.060242 0.014796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.025924e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1856.7563308657 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0350534404 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.939151 0.000000 2.916917 1.657245 0.000000 3.046566 1.594396 2.583030 0.000000 3.052418 1.592277 2.593387 2.405624 0.000000 6.248664 4.480743 3.465344 4.501687 4.345233 0.000000 4.974624 3.150327 2.351511 3.105954 3.192448 1.404220 0.000000 6.362942 4.836760 3.495222 5.222526 4.821565 1.364882 2.263683 0.000000 7.763306 6.278806 4.917132 6.659689 6.163987 2.415385 3.626199 1.457633 0.000000 4.239319 2.699775 1.361374 3.228230 3.061870 2.141627 1.310982 2.182503 3.632358 0.000000 5.234254 3.948966 2.438631 4.634222 4.190130 2.221851 2.281371 1.364579 2.591977 1.413004 0.000000 3.638409 2.670519 3.143528 1.473208 3.823392 4.981887 3.679721 5.665315 7.062525 3.773741 5.083682 0.000000 3.524666 2.707840 3.443739 3.837065 1.474342 5.111734 4.207608 5.329932 6.523197 3.865806 4.645247 5.221117 0.000000 8.267229 7.017362 5.537087 7.608406 6.993258 3.696732 4.737339 2.475220 1.404215 4.416304 3.099638 7.976494 7.170063 0.000000 8.795243 7.152994 5.941121 7.310237 6.885387 2.810893 4.205663 2.488510 1.403561 4.590420 3.811016 7.710791 7.307612 2.424490 0.000000 9.648864 8.393161 6.926289 8.950916 8.300037 4.837218 6.003223 3.751605 2.421951 5.784600 4.487992 9.302508 8.414172 1.390578 2.791776 0.000000 10.104316 8.507476 7.253132 8.700862 8.210633 4.202608 5.595681 3.761066 2.421927 5.919023 5.004790 9.077605 8.532119 2.791132 1.391831 2.415669 0.000000 4.994835 3.922312 4.456799 2.398933 4.730482 5.495620 4.329722 6.423190 7.733990 4.805822 6.110852 1.508597 6.191478 8.796298 8.146952 10.052613 9.492793 0.000000 4.252193 3.398585 3.402016 4.667892 2.469949 4.629426 4.058322 4.508384 5.527493 3.502831 3.825215 5.915275 1.512958 5.986991 6.414383 7.175161 7.534927 6.983546 0.000000 10.490902 9.060278 7.681786 9.439881 8.844227 5.043923 6.366283 4.256623 2.799039 6.424982 5.282250 9.798538 9.031246 2.416719 2.417198 1.396435 1.395371 10.369015 7.874368 0.000000 5.315424 4.379310 2.823093 5.295255 4.732345 3.271614 3.309136 2.206767 3.051484 2.236291 1.076077 5.699230 4.971128 3.066519 4.413709 4.418323 5.437780 6.863240 3.987392 5.444245 0.000000 3.244354 2.915838 3.556173 2.088402 4.258961 5.917991 4.594940 6.466146 7.879622 4.459417 5.715840 1.091745 5.535043 8.684962 8.629955 10.035348 9.989027 2.168204 6.305999 10.628979 6.178206 0.000000 3.943479 2.887768 2.734166 2.086613 4.114342 4.390064 3.210761 4.942654 6.294849 3.193213 4.363109 1.091901 5.458154 7.148519 6.996342 8.458067 8.331349 2.168323 5.880136 8.987209 4.955545 1.783412 0.000000 3.022708 2.865535 3.801050 4.131090 2.092257 6.019449 5.022522 6.154220 7.378175 4.517892 5.301040 5.433972 1.091321 7.921837 8.255618 9.188993 9.478096 6.500203 2.175881 9.902204 5.475182 5.533861 5.751096 0.000000 4.410904 3.512040 4.356511 4.339974 2.023477 5.513145 4.697954 5.883268 6.996620 4.612214 5.400060 5.796639 1.088433 7.734384 7.615634 8.911072 8.809404 6.565476 2.168572 9.400771 5.824806 6.177201 6.134203 1.774775 0.000000 7.715172 6.673607 5.137582 7.433425 6.782049 4.044169 4.822131 2.690913 2.161659 4.209739 2.800841 7.785852 6.883182 1.083544 3.408888 2.145531 3.874664 8.759291 5.654373 3.396499 2.407955 8.382386 6.947382 7.517902 7.562662 0.000000 8.688690 6.922476 5.882959 6.879274 6.580527 2.469774 3.845381 2.710230 2.159026 4.526342 4.069627 7.293104 7.132969 3.407411 1.082823 3.874596 2.147979 7.560131 6.430805 3.397247 4.866655 8.279166 6.664911 8.128438 7.342795 4.306966 0.000000 5.571688 4.174184 4.529085 2.655248 4.713254 4.841776 3.824410 5.911663 7.141181 4.568290 5.822664 2.154392 6.183360 8.302025 7.400504 9.498528 8.725553 1.092255 6.873009 9.690955 6.691212 3.074217 2.504762 6.664618 6.466033 8.391352 6.726383 0.000000 5.101323 4.192602 5.066494 2.655358 4.837915 6.257192 5.039931 7.231040 8.567860 5.525797 6.892482 2.154651 6.249333 9.653926 8.957349 10.923771 10.316680 1.092379 7.238461 11.227120 7.639121 2.506151 3.074562 6.476748 6.504501 9.610800 8.325132 1.780051 0.000000 5.651528 4.770709 5.125274 3.352699 5.732056 6.122738 5.053825 6.987940 8.241865 5.470276 6.681200 2.131193 7.184348 9.259303 8.647203 10.485017 9.951672 1.093267 7.912345 10.801842 7.384402 2.502366 2.504126 7.450945 7.614776 9.212326 8.085402 1.774032 1.773494 0.000000 3.820169 3.190765 2.849991 4.621891 2.796228 4.581221 3.984616 4.233023 5.290767 3.109122 3.284233 5.688376 2.167250 5.590313 6.359931 6.836092 7.477107 6.910657 1.092470 7.688552 3.222795 5.992468 5.519854 2.513511 3.080292 5.091893 6.498903 6.889345 7.271651 7.746726 0.000000 4.976507 4.384941 4.439569 5.687898 3.400020 5.546981 5.100625 5.325679 6.178043 4.541775 4.690623 6.961188 2.130973 6.495478 7.042429 7.577163 8.049943 8.028550 1.093558 8.292970 4.713353 7.297986 6.953912 2.518955 2.484673 6.137136 7.126248 7.927063 8.228333 8.971047 1.771451 0.000000 4.962337 3.733301 3.500636 4.751672 2.701945 3.826963 3.495024 3.773496 4.701921 3.178688 3.388418 5.974804 2.158427 5.291544 5.461509 6.434575 6.575259 6.908813 1.092124 7.005197 3.747594 6.535965 5.853898 3.079731 2.520016 5.131851 5.436316 6.631271 7.237721 7.840054 1.777553 1.774427 0.000000 10.167565 9.061112 7.554613 9.728894 9.022588 5.797068 6.881036 4.617915 3.402057 6.515692 5.148667 10.061004 9.040371 2.144323 3.875601 1.083826 3.399125 10.894730 7.725022 2.154991 4.870464 10.726688 9.191572 9.743237 9.586250 2.463968 4.958422 10.400297 11.776235 11.303143 7.304073 8.039120 7.076805 0.000000 10.925919 9.248498 8.081579 9.316417 8.875484 4.837330 6.240002 4.631401 3.401904 6.726785 5.935716 9.688565 9.234428 3.874954 2.145250 3.399241 1.083824 9.961434 8.311511 2.153950 6.449165 10.649370 8.983278 10.223521 9.417087 4.958488 2.467520 9.116335 10.758238 10.410207 8.346392 8.818139 7.302691 4.296850 0.000000 11.556294 10.139992 8.758234 10.519230 9.899844 6.102765 7.439231 5.340550 3.882972 7.507699 6.349315 10.866717 10.043865 3.398049 3.398874 2.154452 2.153896 11.410501 8.854031 1.083933 6.459055 11.700007 10.045520 10.915688 10.385079 4.289693 4.291377 10.711939 12.273707 11.822405 8.681781 9.210489 7.982705 2.483488 2.482919 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0164,-1.1485,-1.2204;2.7036,-.2871,-.0825;1.2833,-.172,-.9287;2.9953,1.1886,.446;2.3261,-.9529,1.3137;-1.4935,1.0412,.7523;-.1012,.986,.5785;-2.1034,.241,-.1699;-3.5587,.1634,-.1413;.0626,.1571,-.4239;-1.1489,-.3472,-.9478;3.1599,2.312,-.4928;2.2004,-2.4065,1.526;-4.233,-.623,-1.0893;-4.2978,.8623,.8258;-5.621,-.705,-1.068;-5.6867,.7747,.8403;3.3758,3.5546,.335;.8728,-2.9286,1.0222;-6.3523,-.0073,-.1044;-1.2704,-1.0416,-1.7608;4.0156,2.0948,-1.1349;2.2552,2.3778,-1.1006;3.0483,-2.8983,1.0462;2.2945,-2.5102,2.6054;-3.6737,-1.1671,-1.8411;-3.787,1.4703,1.562;2.5165,3.7448,.9819;4.2735,3.4608,.9503;3.5026,4.4095,-.3346;.794,-2.8432,-.064;.7892,-3.9857,1.2898;.0425,-2.3874,1.481;-6.133,-1.3139,-1.804;-6.2496,1.3175,1.5908;-7.4341,-.0736,-.0904; 0.5745823 0.1349555 0.1219514 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 552 RedAO= T EigKep= 1.36D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 6.36D-07 NBFU= 550 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.56724660812 -1600.56724661 1 1.595969975125e+03 -7.482694572086e+03 2.429424211766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11163 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.84D-14 1.00D-09 XBig12= 3.34D+02 1.27D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.84D-14 1.00D-09 XBig12= 4.24D+01 1.17D+00. 108 vectors produced by pass 2 Test12= 3.84D-14 1.00D-09 XBig12= 5.72D-01 8.43D-02. 108 vectors produced by pass 3 Test12= 3.84D-14 1.00D-09 XBig12= 3.21D-03 4.74D-03. 108 vectors produced by pass 4 Test12= 3.84D-14 1.00D-09 XBig12= 1.49D-05 3.09D-04. 97 vectors produced by pass 5 Test12= 3.84D-14 1.00D-09 XBig12= 3.08D-08 1.14D-05. 39 vectors produced by pass 6 Test12= 3.84D-14 1.00D-09 XBig12= 4.88D-11 5.18D-07. 3 vectors produced by pass 7 Test12= 3.84D-14 1.00D-09 XBig12= 6.87D-14 2.11D-08. 1 vectors produced by pass 8 Test12= 3.84D-14 1.00D-09 XBig12= 1.02D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 680 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.260 -2.595 264.876 -21.275 42.947 270.265 410.076 -6.938 275.035 -26.530 59.037 297.611 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17992.400S 2024-09-23T12:14:05.000 -88.82125 -77.22128 -19.22287 -19.19197 -19.17140 -19.16923 -14.37251 -10.28869 -10.26247 -10.23585 -10.23465 -10.20488 -10.18925 -10.18720 -10.18645 -10.18311 -10.18200 -10.18183 -10.16153 -10.16148 -7.90928 -6.70107 -5.87384 -5.86591 -5.86564 -4.86422 -4.86263 -4.86105 -1.15947 -1.12125 -1.07409 -1.05100 -0.89060 -0.86928 -0.82246 -0.79254 -0.76205 -0.76020 -0.75879 -0.74563 -0.67033 -0.65502 -0.65242 -0.62786 -0.62113 -0.60390 -0.56353 -0.55715 -0.53114 -0.51686 -0.50747 -0.49841 -0.48935 -0.48140 -0.47451 -0.46412 -0.45683 -0.44565 -0.43965 -0.43319 -0.42930 -0.42573 -0.41625 -0.39876 -0.39489 -0.38814 -0.38674 -0.37806 -0.37715 -0.36411 -0.35431 -0.35350 -0.34516 -0.34242 -0.32925 -0.32143 -0.30965 -0.29631 -0.26820 -0.26371 -0.26054 -0.24513 -0.06562 -0.02406 -0.00524 0.00336 0.00684 0.01887 0.01978 0.02367 0.02570 0.03035 0.03342 0.03558 0.03817 0.04109 0.04485 0.04688 0.05203 0.05585 0.05783 0.06227 0.06307 0.06478 0.07028 0.07596 0.07652 0.08072 0.08298 0.08725 0.08955 0.09241 0.09518 0.10181 0.10233 0.10587 0.11115 0.11392 0.11509 0.12381 0.12730 0.12987 0.13539 0.13997 0.14068 0.14285 0.14356 0.14595 0.14943 0.15355 0.15699 0.15965 0.16365 0.16479 0.17147 0.17213 0.17511 0.17662 0.18164 0.18421 0.18895 0.19379 0.19666 0.20001 0.20298 0.20380 0.20668 0.21080 0.21268 0.21499 0.21732 0.22802 0.22924 0.23382 0.23625 0.23767 0.24023 0.24337 0.24649 0.24823 0.25057 0.25239 0.25907 0.26156 0.26316 0.26844 0.27312 0.27963 0.28356 0.28589 0.29081 0.29608 0.30083 0.30259 0.30843 0.31248 0.31697 0.32123 0.32509 0.32966 0.33321 0.33541 0.33670 0.34545 0.35081 0.35140 0.35712 0.35773 0.36416 0.36950 0.37144 0.37971 0.38856 0.39449 0.40529 0.41075 0.41584 0.42162 0.42744 0.43691 0.43837 0.44812 0.45865 0.46666 0.47176 0.47880 0.48835 0.49680 0.50566 0.51832 0.52098 0.52755 0.53704 0.54040 0.54313 0.54953 0.55107 0.55946 0.56079 0.57087 0.57207 0.57530 0.58526 0.59663 0.60043 0.60635 0.60958 0.61742 0.62100 0.62679 0.63797 0.64093 0.64243 0.64933 0.66409 0.66509 0.66897 0.67454 0.68370 0.68937 0.69402 0.69585 0.70162 0.70299 0.71423 0.71780 0.72146 0.72955 0.73393 0.74081 0.75108 0.75458 0.77144 0.78057 0.78323 0.79556 0.80738 0.82615 0.82717 0.83354 0.83424 0.84186 0.84620 0.85788 0.85856 0.86464 0.87480 0.88195 0.88799 0.89837 0.90476 0.91141 0.91490 0.92624 0.93395 0.93873 0.94603 0.96501 0.97046 0.97930 0.99607 1.00114 1.00588 1.01350 1.02134 1.02798 1.04896 1.05121 1.06566 1.07267 1.07726 1.08670 1.09436 1.09918 1.10033 1.10872 1.12206 1.13032 1.13617 1.16218 1.17673 1.19233 1.19409 1.22565 1.23548 1.24528 1.24694 1.26079 1.26535 1.27412 1.28251 1.28850 1.31467 1.32538 1.34247 1.35807 1.38766 1.40864 1.42240 1.44966 1.46396 1.47033 1.48966 1.49157 1.50073 1.51689 1.52478 1.52679 1.53697 1.53998 1.54674 1.55297 1.55991 1.56628 1.56763 1.57507 1.58128 1.59128 1.60779 1.61904 1.62656 1.62920 1.63969 1.64559 1.65053 1.65636 1.65944 1.66419 1.66807 1.67361 1.70375 1.71349 1.72131 1.72593 1.73619 1.74920 1.75919 1.77402 1.77558 1.78240 1.78446 1.79520 1.79978 1.81670 1.84244 1.85015 1.86522 1.86531 1.87010 1.87201 1.89204 1.90070 1.91740 1.92022 1.93709 1.94893 1.95899 1.96243 1.97648 1.97805 1.98101 1.99255 1.99668 2.01952 2.02724 2.03910 2.04512 2.07732 2.07938 2.08856 2.10886 2.11816 2.12489 2.12790 2.15705 2.17258 2.19020 2.20337 2.27377 2.28370 2.28980 2.31907 2.32747 2.34012 2.34584 2.35018 2.37010 2.39978 2.40370 2.41303 2.43428 2.45088 2.46322 2.47113 2.47666 2.50049 2.50523 2.51055 2.52510 2.57042 2.58482 2.59386 2.61558 2.63006 2.63421 2.64622 2.65043 2.65705 2.66474 2.67963 2.69015 2.69828 2.70837 2.71562 2.72138 2.72598 2.75686 2.76172 2.76389 2.77092 2.78580 2.78984 2.79992 2.81411 2.81513 2.83145 2.83810 2.83984 2.84642 2.86362 2.87991 2.88766 2.90012 2.91385 2.91955 2.92542 2.92718 2.93976 2.96425 2.97585 2.99057 3.00438 3.02559 3.06192 3.07505 3.09044 3.12678 3.14032 3.15578 3.18560 3.19017 3.21593 3.23352 3.26648 3.28852 3.31002 3.34172 3.35382 3.37269 3.41458 3.43432 3.45917 3.49249 3.52672 3.54675 3.57590 3.64826 3.74881 3.80883 3.81283 3.81697 3.82138 3.82625 3.82944 3.84370 3.91525 3.95540 3.98455 3.99221 4.03443 4.08120 4.15625 4.16543 4.21885 4.23063 4.23838 4.40635 4.50374 4.75010 4.84493 4.99742 5.04298 5.05331 5.08674 5.10046 5.13323 5.21655 5.40580 5.45083 5.49531 5.69621 5.86914 7.21776 7.98670 13.92070 14.00030 14.02636 17.35232 17.37057 17.50407 23.59831 23.76306 23.85184 23.86447 23.91015 23.94487 23.95325 23.97843 23.98721 24.05459 24.09538 24.17555 24.18533 35.55761 49.88509 49.90408 49.91367 49.95713 163.33129 189.18693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 -0.312151 0.449025 -0.096677 -0.070187 -0.173990 0.254720 -0.515444 0.237775 0.456330 -0.036851 -0.082653 -0.255229 -0.144822 -0.767992 0.237607 -0.520553 -0.352769 -0.509050 -0.520151 -0.180226 0.190366 0.211374 0.215445 0.197031 0.198510 0.176815 0.164902 0.162668 0.166272 0.173011 0.180350 0.179023 0.176333 0.170424 0.170073 0.170692 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O O N C C C C C C C C C C C C C -0.312151 0.449025 -0.096677 -0.070187 -0.173990 0.254720 -0.515444 0.237775 0.456330 -0.036851 0.107713 0.171591 0.250718 -0.591177 0.402509 -0.350129 -0.182696 -0.007099 0.015555 -0.009534 0.00000 -2.44451765e+00 -6.13613335e-01 -3.90242500e-01 4.09259787e+02 -2.59514474e+00 2.64875978e+02 -2.12747341e+01 4.29466851e+01 2.70265017e+02 -17.3290 -8.0025 -5.5036 -0.0013 0.0014 0.0021 9.6312 19.4543 27.4785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.8740 18.4338 23.7604 35.4346 43.0146 58.8802 69.5089 82.2859 94.6702 114.4225 143.2557 169.2105 188.4881 211.8396 245.2839 262.5112 275.8374 279.9086 313.3443 348.7348 357.5873 391.5028 408.3297 417.2465 438.9656 482.8405 495.0039 502.5937 618.5756 624.9478 630.1091 669.2450 696.9246 698.5262 712.2896 756.5533 778.5586 800.2369 817.4535 821.2971 826.8036 834.9064 854.6144 931.6936 940.1994 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23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Isoxathion CONF165 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1856.7563308657 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0350534404 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.939151 0.000000 2.916917 1.657245 0.000000 3.046566 1.594396 2.583030 0.000000 3.052418 1.592277 2.593387 2.405624 0.000000 6.248664 4.480743 3.465344 4.501687 4.345233 0.000000 4.974624 3.150327 2.351511 3.105954 3.192448 1.404220 0.000000 6.362942 4.836760 3.495222 5.222526 4.821565 1.364882 2.263683 0.000000 7.763306 6.278806 4.917132 6.659689 6.163987 2.415385 3.626199 1.457633 0.000000 4.239319 2.699775 1.361374 3.228230 3.061870 2.141627 1.310982 2.182503 3.632358 0.000000 5.234254 3.948966 2.438631 4.634222 4.190130 2.221851 2.281371 1.364579 2.591977 1.413004 0.000000 3.638409 2.670519 3.143528 1.473208 3.823392 4.981887 3.679721 5.665315 7.062525 3.773741 5.083682 0.000000 3.524666 2.707840 3.443739 3.837065 1.474342 5.111734 4.207608 5.329932 6.523197 3.865806 4.645247 5.221117 0.000000 8.267229 7.017362 5.537087 7.608406 6.993258 3.696732 4.737339 2.475220 1.404215 4.416304 3.099638 7.976494 7.170063 0.000000 8.795243 7.152994 5.941121 7.310237 6.885387 2.810893 4.205663 2.488510 1.403561 4.590420 3.811016 7.710791 7.307612 2.424490 0.000000 9.648864 8.393161 6.926289 8.950916 8.300037 4.837218 6.003223 3.751605 2.421951 5.784600 4.487992 9.302508 8.414172 1.390578 2.791776 0.000000 10.104316 8.507476 7.253132 8.700862 8.210633 4.202608 5.595681 3.761066 2.421927 5.919023 5.004790 9.077605 8.532119 2.791132 1.391831 2.415669 0.000000 4.994835 3.922312 4.456799 2.398933 4.730482 5.495620 4.329722 6.423190 7.733990 4.805822 6.110852 1.508597 6.191478 8.796298 8.146952 10.052613 9.492793 0.000000 4.252193 3.398585 3.402016 4.667892 2.469949 4.629426 4.058322 4.508384 5.527493 3.502831 3.825215 5.915275 1.512958 5.986991 6.414383 7.175161 7.534927 6.983546 0.000000 10.490902 9.060278 7.681786 9.439881 8.844227 5.043923 6.366283 4.256623 2.799039 6.424982 5.282250 9.798538 9.031246 2.416719 2.417198 1.396435 1.395371 10.369015 7.874368 0.000000 5.315424 4.379310 2.823093 5.295255 4.732345 3.271614 3.309136 2.206767 3.051484 2.236291 1.076077 5.699230 4.971128 3.066519 4.413709 4.418323 5.437780 6.863240 3.987392 5.444245 0.000000 3.244354 2.915838 3.556173 2.088402 4.258961 5.917991 4.594940 6.466146 7.879622 4.459417 5.715840 1.091745 5.535043 8.684962 8.629955 10.035348 9.989027 2.168204 6.305999 10.628979 6.178206 0.000000 3.943479 2.887768 2.734166 2.086613 4.114342 4.390064 3.210761 4.942654 6.294849 3.193213 4.363109 1.091901 5.458154 7.148519 6.996342 8.458067 8.331349 2.168323 5.880136 8.987209 4.955545 1.783412 0.000000 3.022708 2.865535 3.801050 4.131090 2.092257 6.019449 5.022522 6.154220 7.378175 4.517892 5.301040 5.433972 1.091321 7.921837 8.255618 9.188993 9.478096 6.500203 2.175881 9.902204 5.475182 5.533861 5.751096 0.000000 4.410904 3.512040 4.356511 4.339974 2.023477 5.513145 4.697954 5.883268 6.996620 4.612214 5.400060 5.796639 1.088433 7.734384 7.615634 8.911072 8.809404 6.565476 2.168572 9.400771 5.824806 6.177201 6.134203 1.774775 0.000000 7.715172 6.673607 5.137582 7.433425 6.782049 4.044169 4.822131 2.690913 2.161659 4.209739 2.800841 7.785852 6.883182 1.083544 3.408888 2.145531 3.874664 8.759291 5.654373 3.396499 2.407955 8.382386 6.947382 7.517902 7.562662 0.000000 8.688690 6.922476 5.882959 6.879274 6.580527 2.469774 3.845381 2.710230 2.159026 4.526342 4.069627 7.293104 7.132969 3.407411 1.082823 3.874596 2.147979 7.560131 6.430805 3.397247 4.866655 8.279166 6.664911 8.128438 7.342795 4.306966 0.000000 5.571688 4.174184 4.529085 2.655248 4.713254 4.841776 3.824410 5.911663 7.141181 4.568290 5.822664 2.154392 6.183360 8.302025 7.400504 9.498528 8.725553 1.092255 6.873009 9.690955 6.691212 3.074217 2.504762 6.664618 6.466033 8.391352 6.726383 0.000000 5.101323 4.192602 5.066494 2.655358 4.837915 6.257192 5.039931 7.231040 8.567860 5.525797 6.892482 2.154651 6.249333 9.653926 8.957349 10.923771 10.316680 1.092379 7.238461 11.227120 7.639121 2.506151 3.074562 6.476748 6.504501 9.610800 8.325132 1.780051 0.000000 5.651528 4.770709 5.125274 3.352699 5.732056 6.122738 5.053825 6.987940 8.241865 5.470276 6.681200 2.131193 7.184348 9.259303 8.647203 10.485017 9.951672 1.093267 7.912345 10.801842 7.384402 2.502366 2.504126 7.450945 7.614776 9.212326 8.085402 1.774032 1.773494 0.000000 3.820169 3.190765 2.849991 4.621891 2.796228 4.581221 3.984616 4.233023 5.290767 3.109122 3.284233 5.688376 2.167250 5.590313 6.359931 6.836092 7.477107 6.910657 1.092470 7.688552 3.222795 5.992468 5.519854 2.513511 3.080292 5.091893 6.498903 6.889345 7.271651 7.746726 0.000000 4.976507 4.384941 4.439569 5.687898 3.400020 5.546981 5.100625 5.325679 6.178043 4.541775 4.690623 6.961188 2.130973 6.495478 7.042429 7.577163 8.049943 8.028550 1.093558 8.292970 4.713353 7.297986 6.953912 2.518955 2.484673 6.137136 7.126248 7.927063 8.228333 8.971047 1.771451 0.000000 4.962337 3.733301 3.500636 4.751672 2.701945 3.826963 3.495024 3.773496 4.701921 3.178688 3.388418 5.974804 2.158427 5.291544 5.461509 6.434575 6.575259 6.908813 1.092124 7.005197 3.747594 6.535965 5.853898 3.079731 2.520016 5.131851 5.436316 6.631271 7.237721 7.840054 1.777553 1.774427 0.000000 10.167565 9.061112 7.554613 9.728894 9.022588 5.797068 6.881036 4.617915 3.402057 6.515692 5.148667 10.061004 9.040371 2.144323 3.875601 1.083826 3.399125 10.894730 7.725022 2.154991 4.870464 10.726688 9.191572 9.743237 9.586250 2.463968 4.958422 10.400297 11.776235 11.303143 7.304073 8.039120 7.076805 0.000000 10.925919 9.248498 8.081579 9.316417 8.875484 4.837330 6.240002 4.631401 3.401904 6.726785 5.935716 9.688565 9.234428 3.874954 2.145250 3.399241 1.083824 9.961434 8.311511 2.153950 6.449165 10.649370 8.983278 10.223521 9.417087 4.958488 2.467520 9.116335 10.758238 10.410207 8.346392 8.818139 7.302691 4.296850 0.000000 11.556294 10.139992 8.758234 10.519230 9.899844 6.102765 7.439231 5.340550 3.882972 7.507699 6.349315 10.866717 10.043865 3.398049 3.398874 2.154452 2.153896 11.410501 8.854031 1.083933 6.459055 11.700007 10.045520 10.915688 10.385079 4.289693 4.291377 10.711939 12.273707 11.822405 8.681781 9.210489 7.982705 2.483488 2.482919 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0164,-1.1485,-1.2204;2.7036,-.2871,-.0825;1.2833,-.172,-.9287;2.9953,1.1886,.446;2.3261,-.9529,1.3137;-1.4935,1.0412,.7523;-.1012,.986,.5785;-2.1034,.241,-.1699;-3.5587,.1634,-.1413;.0626,.1571,-.4239;-1.1489,-.3472,-.9478;3.1599,2.312,-.4928;2.2004,-2.4065,1.526;-4.233,-.623,-1.0893;-4.2978,.8623,.8258;-5.621,-.705,-1.068;-5.6867,.7747,.8403;3.3758,3.5546,.335;.8728,-2.9286,1.0222;-6.3523,-.0073,-.1044;-1.2704,-1.0416,-1.7608;4.0156,2.0948,-1.1349;2.2552,2.3778,-1.1006;3.0483,-2.8983,1.0462;2.2945,-2.5102,2.6054;-3.6737,-1.1671,-1.8411;-3.787,1.4703,1.562;2.5165,3.7448,.9819;4.2735,3.4608,.9503;3.5026,4.4095,-.3346;.794,-2.8432,-.064;.7892,-3.9857,1.2898;.0425,-2.3874,1.481;-6.133,-1.3139,-1.804;-6.2496,1.3175,1.5908;-7.4341,-.0736,-.0904; 0.5745823 0.1349555 0.1219514 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 552 RedAO= T EigKep= 1.36D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 6.36D-07 NBFU= 550 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.56724660809 -1600.56724661 1 1.595969977991e+03 -7.482694571076e+03 2.429424207890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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. PT282.800S 2024-09-23T12:15:10.000 -88.82125 -77.22128 -19.22287 -19.19197 -19.17140 -19.16923 -14.37251 -10.28869 -10.26247 -10.23585 -10.23465 -10.20488 -10.18925 -10.18720 -10.18645 -10.18311 -10.18200 -10.18183 -10.16153 -10.16148 -7.90928 -6.70107 -5.87384 -5.86591 -5.86564 -4.86422 -4.86263 -4.86105 -1.15947 -1.12125 -1.07408 -1.05100 -0.89060 -0.86928 -0.82246 -0.79254 -0.76205 -0.76020 -0.75879 -0.74563 -0.67033 -0.65502 -0.65242 -0.62786 -0.62113 -0.60390 -0.56353 -0.55715 -0.53114 -0.51686 -0.50747 -0.49841 -0.48935 -0.48140 -0.47451 -0.46412 -0.45683 -0.44565 -0.43965 -0.43319 -0.42930 -0.42573 -0.41625 -0.39876 -0.39489 -0.38814 -0.38674 -0.37806 -0.37715 -0.36411 -0.35431 -0.35350 -0.34516 -0.34242 -0.32925 -0.32143 -0.30965 -0.29631 -0.26820 -0.26371 -0.26054 -0.24513 -0.06562 -0.02406 -0.00524 0.00336 0.00684 0.01887 0.01978 0.02367 0.02570 0.03035 0.03342 0.03558 0.03817 0.04109 0.04485 0.04688 0.05203 0.05585 0.05783 0.06227 0.06307 0.06478 0.07028 0.07596 0.07652 0.08072 0.08298 0.08725 0.08955 0.09241 0.09518 0.10181 0.10233 0.10587 0.11115 0.11392 0.11509 0.12381 0.12730 0.12987 0.13539 0.13997 0.14068 0.14285 0.14356 0.14595 0.14943 0.15355 0.15699 0.15965 0.16365 0.16479 0.17147 0.17213 0.17511 0.17662 0.18164 0.18421 0.18895 0.19379 0.19666 0.20001 0.20298 0.20380 0.20668 0.21080 0.21268 0.21499 0.21732 0.22802 0.22924 0.23382 0.23625 0.23767 0.24023 0.24337 0.24649 0.24823 0.25057 0.25239 0.25907 0.26156 0.26316 0.26844 0.27312 0.27963 0.28356 0.28589 0.29081 0.29608 0.30083 0.30259 0.30843 0.31248 0.31697 0.32123 0.32509 0.32966 0.33321 0.33541 0.33670 0.34545 0.35081 0.35140 0.35712 0.35773 0.36416 0.36950 0.37144 0.37971 0.38856 0.39449 0.40529 0.41075 0.41584 0.42162 0.42744 0.43691 0.43837 0.44812 0.45865 0.46666 0.47176 0.47880 0.48835 0.49680 0.50566 0.51832 0.52098 0.52755 0.53704 0.54040 0.54313 0.54953 0.55107 0.55946 0.56079 0.57087 0.57207 0.57530 0.58526 0.59663 0.60043 0.60635 0.60958 0.61742 0.62100 0.62679 0.63797 0.64093 0.64243 0.64933 0.66409 0.66509 0.66897 0.67454 0.68370 0.68937 0.69402 0.69585 0.70162 0.70299 0.71423 0.71780 0.72146 0.72955 0.73393 0.74081 0.75108 0.75458 0.77144 0.78057 0.78323 0.79556 0.80738 0.82615 0.82717 0.83354 0.83424 0.84186 0.84620 0.85788 0.85856 0.86464 0.87480 0.88195 0.88799 0.89837 0.90476 0.91141 0.91490 0.92624 0.93395 0.93873 0.94603 0.96501 0.97046 0.97930 0.99607 1.00114 1.00588 1.01350 1.02134 1.02798 1.04896 1.05121 1.06566 1.07267 1.07726 1.08670 1.09436 1.09918 1.10033 1.10872 1.12206 1.13032 1.13617 1.16218 1.17673 1.19233 1.19409 1.22565 1.23548 1.24528 1.24694 1.26079 1.26535 1.27412 1.28251 1.28850 1.31467 1.32538 1.34247 1.35807 1.38766 1.40864 1.42240 1.44966 1.46396 1.47033 1.48966 1.49157 1.50073 1.51689 1.52478 1.52679 1.53697 1.53998 1.54674 1.55297 1.55991 1.56628 1.56763 1.57507 1.58128 1.59128 1.60779 1.61904 1.62656 1.62920 1.63969 1.64559 1.65053 1.65636 1.65944 1.66419 1.66807 1.67361 1.70374 1.71349 1.72131 1.72593 1.73619 1.74920 1.75919 1.77402 1.77558 1.78240 1.78446 1.79520 1.79978 1.81670 1.84244 1.85015 1.86522 1.86531 1.87010 1.87201 1.89204 1.90070 1.91740 1.92022 1.93709 1.94893 1.95899 1.96243 1.97648 1.97805 1.98101 1.99255 1.99668 2.01952 2.02724 2.03910 2.04512 2.07732 2.07938 2.08856 2.10886 2.11816 2.12489 2.12790 2.15705 2.17258 2.19020 2.20337 2.27377 2.28370 2.28980 2.31907 2.32747 2.34012 2.34584 2.35018 2.37010 2.39978 2.40370 2.41303 2.43428 2.45088 2.46322 2.47113 2.47666 2.50049 2.50523 2.51055 2.52510 2.57042 2.58482 2.59386 2.61558 2.63006 2.63421 2.64622 2.65043 2.65705 2.66474 2.67963 2.69015 2.69828 2.70837 2.71562 2.72138 2.72598 2.75686 2.76172 2.76389 2.77092 2.78580 2.78984 2.79992 2.81411 2.81513 2.83145 2.83810 2.83984 2.84642 2.86362 2.87991 2.88766 2.90012 2.91385 2.91955 2.92542 2.92718 2.93976 2.96425 2.97585 2.99057 3.00438 3.02559 3.06192 3.07505 3.09044 3.12678 3.14032 3.15578 3.18560 3.19017 3.21593 3.23352 3.26648 3.28852 3.31002 3.34172 3.35382 3.37269 3.41458 3.43432 3.45917 3.49249 3.52672 3.54675 3.57590 3.64826 3.74881 3.80883 3.81283 3.81697 3.82138 3.82625 3.82944 3.84370 3.91525 3.95540 3.98455 3.99221 4.03443 4.08120 4.15625 4.16543 4.21885 4.23063 4.23838 4.40635 4.50374 4.75010 4.84493 4.99742 5.04298 5.05331 5.08674 5.10046 5.13323 5.21655 5.40580 5.45083 5.49531 5.69621 5.86914 7.21776 7.98670 13.92070 14.00030 14.02636 17.35232 17.37057 17.50407 23.59831 23.76306 23.85184 23.86447 23.91015 23.94487 23.95325 23.97843 23.98721 24.05459 24.09538 24.17555 24.18533 35.55761 49.88509 49.90408 49.91366 49.95713 163.33129 189.18693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 -0.312151 0.449025 -0.096677 -0.070187 -0.173990 0.254719 -0.515444 0.237775 0.456330 -0.036851 -0.082652 -0.255229 -0.144823 -0.767992 0.237606 -0.520553 -0.352769 -0.509050 -0.520151 -0.180226 0.190366 0.211374 0.215445 0.197031 0.198510 0.176815 0.164902 0.162668 0.166272 0.173011 0.180350 0.179023 0.176333 0.170424 0.170073 0.170692 -0.00000 -6.2133 -1.5597 -0.9919 6.4824 -122.3680 -118.5058 -133.1728 10.4048 6.6603 -6.2450 2.3142 6.1764 -8.4906 10.4048 6.6603 -6.2450 -207.0452 2.4934 13.7600 50.6852 37.2782 16.5483 -13.3110 -9.9258 11.4874 -52.3813 -8414.0331 -1775.7741 -778.5045 206.3955 71.6486 66.2485 -70.7137 48.3850 -12.1638 -1799.2683 -1671.7560 -413.7681 62.9042 24.2893 7.1528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-23T00:00:00.000 0 Wavefunction Isoxathion CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.5672466 RMSD=5.141e-09 Dipole=2.4680713,-0.3338755,0.5492155 Quadrupole=2.3459511,5.922836,-8.268787,-4.4848645,7.7203002,-1.9161317 PG=C01 [X(C13H16N1O4P1S1)] 0 -3.9111099121 -0.4396508972 1.7766465215 0 -2.6513778407 -0.2259600242 0.3179759635 0 -1.2105053309 0.2919605563 0.9520945389 0 -2.9917471324 0.8097659328 -0.8454317552 0 -2.2987884362 -1.480460907 -0.597039979 0 1.4886952297 0.5608849199 -1.2044319465 0 0.1035306563 0.5877250724 -0.9754519994 0 2.1428750811 0.3087798703 -0.0333666036 0 3.5981446181 0.2361886939 -0.0735568963 0 -0.0125506021 0.3443596674 0.3075023989 0 1.2246749877 0.1629745957 0.9654947215 0 -3.1550531906 2.245622766 -0.5590982478 0 -2.1459818659 -2.8552394517 -0.0868251715 0 4.3170616267 0.0090040679 1.1110807809 0 4.293039374 0.3862986368 -1.283752131 0 5.7053898503 -0.0644608367 1.0818545405 0 5.6826929991 0.3112471488 -1.3043106675 0 -3.4229457916 2.9332533388 -1.8748722398 0 -0.7928997088 -3.0612450856 0.5579778665 0 6.3927075964 0.0863200399 -0.1243335576 0 1.3851452018 -0.0522322758 2.0075493404 0 -3.9869501718 2.3598069104 0.138623867 0 -2.2351113592 2.6021848922 -0.0913172963 0 -2.9683592355 -3.0598321249 0.600792493 0 -2.2684604516 -3.4674469605 -0.9783899823 0 3.7920412953 -0.108408561 2.0516314698 0 3.7476612851 0.5604054801 -2.2028574338 0 -2.5870858377 2.7930901435 -2.5638667235 0 -4.3354787208 2.5486077212 -2.3359821097 0 -3.5500489901 4.00430597 -1.6961986531 0 -0.6850737219 -2.4618311643 1.4649322895 0 -0.6928896294 -4.1156451671 0.8302052993 0 0.011295104 -2.8033599464 -0.1344816504 0 6.252003865 -0.2394875391 2.0012339063 0 6.2113005382 0.4281043765 -2.2432426723 0 7.4749105697 0.028235428 -0.1436522782 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9111,-.4397,1.7766;-2.6514,-.226,.318;-1.2105,.292,.9521;-2.9917,.8098,-.8454;-2.2988,-1.4805,-.597;1.4887,.5609,-1.2044;.1035,.5877,-.9755;2.1429,.3088,-.0334;3.5981,.2362,-.0736;-.0126,.3444,.3075;1.2247,.163,.9655;-3.1551,2.2456,-.5591;-2.146,-2.8552,-.0868;4.3171,.009,1.1111;4.293,.3863,-1.2838;5.7054,-.0645,1.0819;5.6827,.3112,-1.3043;-3.4229,2.9333,-1.8749;-.7929,-3.0612,.558;6.3927,.0863,-.1243;1.3851,-.0522,2.0075;-3.987,2.3598,.1386;-2.2351,2.6022,-.0913;-2.9684,-3.0598,.6008;-2.2685,-3.4674,-.9784;3.792,-.1084,2.0516;3.7477,.5604,-2.2029;-2.5871,2.7931,-2.5639;-4.3355,2.5486,-2.336;-3.55,4.0043,-1.6962;-.6851,-2.4618,1.4649;-.6929,-4.1156,.8302;.0113,-2.8034,-.1345;6.252,-.2395,2.0012;6.2113,.4281,-2.2432;7.4749,.0282,-.1437; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Isoxathion CONF165 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1856.7563308657 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0350534404 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.939151 0.000000 2.916917 1.657245 0.000000 3.046566 1.594396 2.583030 0.000000 3.052418 1.592277 2.593387 2.405624 0.000000 6.248664 4.480743 3.465344 4.501687 4.345233 0.000000 4.974624 3.150327 2.351511 3.105954 3.192448 1.404220 0.000000 6.362942 4.836760 3.495222 5.222526 4.821565 1.364882 2.263683 0.000000 7.763306 6.278806 4.917132 6.659689 6.163987 2.415385 3.626199 1.457633 0.000000 4.239319 2.699775 1.361374 3.228230 3.061870 2.141627 1.310982 2.182503 3.632358 0.000000 5.234254 3.948966 2.438631 4.634222 4.190130 2.221851 2.281371 1.364579 2.591977 1.413004 0.000000 3.638409 2.670519 3.143528 1.473208 3.823392 4.981887 3.679721 5.665315 7.062525 3.773741 5.083682 0.000000 3.524666 2.707840 3.443739 3.837065 1.474342 5.111734 4.207608 5.329932 6.523197 3.865806 4.645247 5.221117 0.000000 8.267229 7.017362 5.537087 7.608406 6.993258 3.696732 4.737339 2.475220 1.404215 4.416304 3.099638 7.976494 7.170063 0.000000 8.795243 7.152994 5.941121 7.310237 6.885387 2.810893 4.205663 2.488510 1.403561 4.590420 3.811016 7.710791 7.307612 2.424490 0.000000 9.648864 8.393161 6.926289 8.950916 8.300037 4.837218 6.003223 3.751605 2.421951 5.784600 4.487992 9.302508 8.414172 1.390578 2.791776 0.000000 10.104316 8.507476 7.253132 8.700862 8.210633 4.202608 5.595681 3.761066 2.421927 5.919023 5.004790 9.077605 8.532119 2.791132 1.391831 2.415669 0.000000 4.994835 3.922312 4.456799 2.398933 4.730482 5.495620 4.329722 6.423190 7.733990 4.805822 6.110852 1.508597 6.191478 8.796298 8.146952 10.052613 9.492793 0.000000 4.252193 3.398585 3.402016 4.667892 2.469949 4.629426 4.058322 4.508384 5.527493 3.502831 3.825215 5.915275 1.512958 5.986991 6.414383 7.175161 7.534927 6.983546 0.000000 10.490902 9.060278 7.681786 9.439881 8.844227 5.043923 6.366283 4.256623 2.799039 6.424982 5.282250 9.798538 9.031246 2.416719 2.417198 1.396435 1.395371 10.369015 7.874368 0.000000 5.315424 4.379310 2.823093 5.295255 4.732345 3.271614 3.309136 2.206767 3.051484 2.236291 1.076077 5.699230 4.971128 3.066519 4.413709 4.418323 5.437780 6.863240 3.987392 5.444245 0.000000 3.244354 2.915838 3.556173 2.088402 4.258961 5.917991 4.594940 6.466146 7.879622 4.459417 5.715840 1.091745 5.535043 8.684962 8.629955 10.035348 9.989027 2.168204 6.305999 10.628979 6.178206 0.000000 3.943479 2.887768 2.734166 2.086613 4.114342 4.390064 3.210761 4.942654 6.294849 3.193213 4.363109 1.091901 5.458154 7.148519 6.996342 8.458067 8.331349 2.168323 5.880136 8.987209 4.955545 1.783412 0.000000 3.022708 2.865535 3.801050 4.131090 2.092257 6.019449 5.022522 6.154220 7.378175 4.517892 5.301040 5.433972 1.091321 7.921837 8.255618 9.188993 9.478096 6.500203 2.175881 9.902204 5.475182 5.533861 5.751096 0.000000 4.410904 3.512040 4.356511 4.339974 2.023477 5.513145 4.697954 5.883268 6.996620 4.612214 5.400060 5.796639 1.088433 7.734384 7.615634 8.911072 8.809404 6.565476 2.168572 9.400771 5.824806 6.177201 6.134203 1.774775 0.000000 7.715172 6.673607 5.137582 7.433425 6.782049 4.044169 4.822131 2.690913 2.161659 4.209739 2.800841 7.785852 6.883182 1.083544 3.408888 2.145531 3.874664 8.759291 5.654373 3.396499 2.407955 8.382386 6.947382 7.517902 7.562662 0.000000 8.688690 6.922476 5.882959 6.879274 6.580527 2.469774 3.845381 2.710230 2.159026 4.526342 4.069627 7.293104 7.132969 3.407411 1.082823 3.874596 2.147979 7.560131 6.430805 3.397247 4.866655 8.279166 6.664911 8.128438 7.342795 4.306966 0.000000 5.571688 4.174184 4.529085 2.655248 4.713254 4.841776 3.824410 5.911663 7.141181 4.568290 5.822664 2.154392 6.183360 8.302025 7.400504 9.498528 8.725553 1.092255 6.873009 9.690955 6.691212 3.074217 2.504762 6.664618 6.466033 8.391352 6.726383 0.000000 5.101323 4.192602 5.066494 2.655358 4.837915 6.257192 5.039931 7.231040 8.567860 5.525797 6.892482 2.154651 6.249333 9.653926 8.957349 10.923771 10.316680 1.092379 7.238461 11.227120 7.639121 2.506151 3.074562 6.476748 6.504501 9.610800 8.325132 1.780051 0.000000 5.651528 4.770709 5.125274 3.352699 5.732056 6.122738 5.053825 6.987940 8.241865 5.470276 6.681200 2.131193 7.184348 9.259303 8.647203 10.485017 9.951672 1.093267 7.912345 10.801842 7.384402 2.502366 2.504126 7.450945 7.614776 9.212326 8.085402 1.774032 1.773494 0.000000 3.820169 3.190765 2.849991 4.621891 2.796228 4.581221 3.984616 4.233023 5.290767 3.109122 3.284233 5.688376 2.167250 5.590313 6.359931 6.836092 7.477107 6.910657 1.092470 7.688552 3.222795 5.992468 5.519854 2.513511 3.080292 5.091893 6.498903 6.889345 7.271651 7.746726 0.000000 4.976507 4.384941 4.439569 5.687898 3.400020 5.546981 5.100625 5.325679 6.178043 4.541775 4.690623 6.961188 2.130973 6.495478 7.042429 7.577163 8.049943 8.028550 1.093558 8.292970 4.713353 7.297986 6.953912 2.518955 2.484673 6.137136 7.126248 7.927063 8.228333 8.971047 1.771451 0.000000 4.962337 3.733301 3.500636 4.751672 2.701945 3.826963 3.495024 3.773496 4.701921 3.178688 3.388418 5.974804 2.158427 5.291544 5.461509 6.434575 6.575259 6.908813 1.092124 7.005197 3.747594 6.535965 5.853898 3.079731 2.520016 5.131851 5.436316 6.631271 7.237721 7.840054 1.777553 1.774427 0.000000 10.167565 9.061112 7.554613 9.728894 9.022588 5.797068 6.881036 4.617915 3.402057 6.515692 5.148667 10.061004 9.040371 2.144323 3.875601 1.083826 3.399125 10.894730 7.725022 2.154991 4.870464 10.726688 9.191572 9.743237 9.586250 2.463968 4.958422 10.400297 11.776235 11.303143 7.304073 8.039120 7.076805 0.000000 10.925919 9.248498 8.081579 9.316417 8.875484 4.837330 6.240002 4.631401 3.401904 6.726785 5.935716 9.688565 9.234428 3.874954 2.145250 3.399241 1.083824 9.961434 8.311511 2.153950 6.449165 10.649370 8.983278 10.223521 9.417087 4.958488 2.467520 9.116335 10.758238 10.410207 8.346392 8.818139 7.302691 4.296850 0.000000 11.556294 10.139992 8.758234 10.519230 9.899844 6.102765 7.439231 5.340550 3.882972 7.507699 6.349315 10.866717 10.043865 3.398049 3.398874 2.154452 2.153896 11.410501 8.854031 1.083933 6.459055 11.700007 10.045520 10.915688 10.385079 4.289693 4.291377 10.711939 12.273707 11.822405 8.681781 9.210489 7.982705 2.483488 2.482919 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0164,-1.1485,-1.2204;2.7036,-.2871,-.0825;1.2833,-.172,-.9287;2.9953,1.1886,.446;2.3261,-.9529,1.3137;-1.4935,1.0412,.7523;-.1012,.986,.5785;-2.1034,.241,-.1699;-3.5587,.1634,-.1413;.0626,.1571,-.4239;-1.1489,-.3472,-.9478;3.1599,2.312,-.4928;2.2004,-2.4065,1.526;-4.233,-.623,-1.0893;-4.2978,.8623,.8258;-5.621,-.705,-1.068;-5.6867,.7747,.8403;3.3758,3.5546,.335;.8728,-2.9286,1.0222;-6.3523,-.0073,-.1044;-1.2704,-1.0416,-1.7608;4.0156,2.0948,-1.1349;2.2552,2.3778,-1.1006;3.0483,-2.8983,1.0462;2.2945,-2.5102,2.6054;-3.6737,-1.1671,-1.8411;-3.787,1.4703,1.562;2.5165,3.7448,.9819;4.2735,3.4608,.9503;3.5026,4.4095,-.3346;.794,-2.8432,-.064;.7892,-3.9857,1.2898;.0425,-2.3874,1.481;-6.133,-1.3139,-1.804;-6.2496,1.3175,1.5908;-7.4341,-.0736,-.0904; 0.5745823 0.1349555 0.1219514 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 552 RedAO= T EigKep= 1.36D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 6.36D-07 NBFU= 550 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.56724660808 -1600.56724661 1 1.595969977991e+03 -7.482694571076e+03 2.429424207890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4910 276.07 0.7636 0.000 82 83 0.69955 -1600.40220387 2 Singlet-A 4.6989 263.86 0.0132 0.000 79 83 0.59895 82 84 -0.34592 3 Singlet-A 4.8414 256.09 0.0087 0.000 81 83 0.69541 4 Singlet-A 4.9331 251.33 0.0023 0.000 80 83 0.69953 5 Singlet-A 5.5762 222.35 0.1060 0.000 79 83 0.33704 82 84 0.59293 6 Singlet-A 5.6364 219.97 0.0188 0.000 78 83 0.64553 82 85 -0.15952 82 86 0.18762 7 Singlet-A 5.9603 208.02 0.0552 0.000 77 83 -0.15875 78 83 -0.10059 81 84 -0.18773 81 85 0.52202 81 87 0.11283 82 85 -0.32306 8 Singlet-A 5.9936 206.86 0.0326 0.000 77 83 0.41275 78 83 0.14524 81 84 -0.15149 81 85 0.32384 82 85 0.33245 82 86 -0.13515 82 87 -0.13967 9 Singlet-A 6.0349 205.45 0.0431 0.000 77 83 0.37184 79 84 0.19225 80 85 0.10059 81 84 0.11217 82 85 -0.33779 82 86 -0.26600 82 87 0.28080 10 Singlet-A 6.0592 204.62 0.0376 0.000 80 84 -0.22724 80 85 0.60509 80 87 0.12255 82 87 -0.15774 PT8694.600S 2024-09-23T12:47:37.000 -88.82125 -77.22128 -19.22287 -19.19197 -19.17140 -19.16923 -14.37251 -10.28869 -10.26247 -10.23585 -10.23465 -10.20488 -10.18925 -10.18720 -10.18645 -10.18311 -10.18200 -10.18183 -10.16153 -10.16148 -7.90928 -6.70107 -5.87384 -5.86591 -5.86564 -4.86422 -4.86263 -4.86105 -1.15947 -1.12125 -1.07408 -1.05100 -0.89060 -0.86928 -0.82246 -0.79254 -0.76205 -0.76020 -0.75879 -0.74563 -0.67033 -0.65502 -0.65242 -0.62786 -0.62113 -0.60390 -0.56353 -0.55715 -0.53114 -0.51686 -0.50747 -0.49841 -0.48935 -0.48140 -0.47451 -0.46412 -0.45683 -0.44565 -0.43965 -0.43319 -0.42930 -0.42573 -0.41625 -0.39876 -0.39489 -0.38814 -0.38674 -0.37806 -0.37715 -0.36411 -0.35431 -0.35350 -0.34516 -0.34242 -0.32925 -0.32143 -0.30965 -0.29631 -0.26820 -0.26371 -0.26054 -0.24513 -0.06562 -0.02406 -0.00524 0.00336 0.00684 0.01887 0.01978 0.02367 0.02570 0.03035 0.03342 0.03558 0.03817 0.04109 0.04485 0.04688 0.05203 0.05585 0.05783 0.06227 0.06307 0.06478 0.07028 0.07596 0.07652 0.08072 0.08298 0.08725 0.08955 0.09241 0.09518 0.10181 0.10233 0.10587 0.11115 0.11392 0.11509 0.12381 0.12730 0.12987 0.13539 0.13997 0.14068 0.14285 0.14356 0.14595 0.14943 0.15355 0.15699 0.15965 0.16365 0.16479 0.17147 0.17213 0.17511 0.17662 0.18164 0.18421 0.18895 0.19379 0.19666 0.20001 0.20298 0.20380 0.20668 0.21080 0.21268 0.21499 0.21732 0.22802 0.22924 0.23382 0.23625 0.23767 0.24023 0.24337 0.24649 0.24823 0.25057 0.25239 0.25907 0.26156 0.26316 0.26844 0.27312 0.27963 0.28356 0.28589 0.29081 0.29608 0.30083 0.30259 0.30843 0.31248 0.31697 0.32123 0.32509 0.32966 0.33321 0.33541 0.33670 0.34545 0.35081 0.35140 0.35712 0.35773 0.36416 0.36950 0.37144 0.37971 0.38856 0.39449 0.40529 0.41075 0.41584 0.42162 0.42744 0.43691 0.43837 0.44812 0.45865 0.46666 0.47176 0.47880 0.48835 0.49680 0.50566 0.51832 0.52098 0.52755 0.53704 0.54040 0.54313 0.54953 0.55107 0.55946 0.56079 0.57087 0.57207 0.57530 0.58526 0.59663 0.60043 0.60635 0.60958 0.61742 0.62100 0.62679 0.63797 0.64093 0.64243 0.64933 0.66409 0.66509 0.66897 0.67454 0.68370 0.68937 0.69402 0.69585 0.70162 0.70299 0.71423 0.71780 0.72146 0.72955 0.73393 0.74081 0.75108 0.75458 0.77144 0.78057 0.78323 0.79556 0.80738 0.82615 0.82717 0.83354 0.83424 0.84186 0.84620 0.85788 0.85856 0.86464 0.87480 0.88195 0.88799 0.89837 0.90476 0.91141 0.91490 0.92624 0.93395 0.93873 0.94603 0.96501 0.97046 0.97930 0.99607 1.00114 1.00588 1.01350 1.02134 1.02798 1.04896 1.05121 1.06566 1.07267 1.07726 1.08670 1.09436 1.09918 1.10033 1.10872 1.12206 1.13032 1.13617 1.16218 1.17673 1.19233 1.19409 1.22565 1.23548 1.24528 1.24694 1.26079 1.26535 1.27412 1.28251 1.28850 1.31467 1.32538 1.34247 1.35807 1.38766 1.40864 1.42240 1.44966 1.46396 1.47033 1.48966 1.49157 1.50073 1.51689 1.52478 1.52679 1.53697 1.53998 1.54674 1.55297 1.55991 1.56628 1.56763 1.57507 1.58128 1.59128 1.60779 1.61904 1.62656 1.62920 1.63969 1.64559 1.65053 1.65636 1.65944 1.66419 1.66807 1.67361 1.70374 1.71349 1.72131 1.72593 1.73619 1.74920 1.75919 1.77402 1.77558 1.78240 1.78446 1.79520 1.79978 1.81670 1.84244 1.85015 1.86522 1.86531 1.87010 1.87201 1.89204 1.90070 1.91740 1.92022 1.93709 1.94893 1.95899 1.96243 1.97648 1.97805 1.98101 1.99255 1.99668 2.01952 2.02724 2.03910 2.04512 2.07732 2.07938 2.08856 2.10886 2.11816 2.12489 2.12790 2.15705 2.17258 2.19020 2.20337 2.27377 2.28370 2.28980 2.31907 2.32747 2.34012 2.34584 2.35018 2.37010 2.39978 2.40370 2.41303 2.43428 2.45088 2.46322 2.47113 2.47666 2.50049 2.50523 2.51055 2.52510 2.57042 2.58482 2.59386 2.61558 2.63006 2.63421 2.64622 2.65043 2.65705 2.66474 2.67963 2.69015 2.69828 2.70837 2.71562 2.72138 2.72598 2.75686 2.76172 2.76389 2.77092 2.78580 2.78984 2.79992 2.81411 2.81513 2.83145 2.83810 2.83984 2.84642 2.86362 2.87991 2.88766 2.90012 2.91385 2.91955 2.92542 2.92718 2.93976 2.96425 2.97585 2.99057 3.00438 3.02559 3.06192 3.07505 3.09044 3.12678 3.14032 3.15578 3.18560 3.19017 3.21593 3.23352 3.26648 3.28852 3.31002 3.34172 3.35382 3.37269 3.41458 3.43432 3.45917 3.49249 3.52672 3.54675 3.57590 3.64826 3.74881 3.80883 3.81283 3.81697 3.82138 3.82625 3.82944 3.84370 3.91525 3.95540 3.98455 3.99221 4.03443 4.08120 4.15625 4.16543 4.21885 4.23063 4.23838 4.40635 4.50374 4.75010 4.84493 4.99742 5.04298 5.05331 5.08674 5.10046 5.13323 5.21655 5.40580 5.45083 5.49531 5.69621 5.86914 7.21776 7.98670 13.92070 14.00030 14.02636 17.35232 17.37057 17.50407 23.59831 23.76306 23.85184 23.86447 23.91015 23.94487 23.95325 23.97843 23.98721 24.05459 24.09538 24.17555 24.18533 35.55761 49.88509 49.90408 49.91366 49.95713 163.33129 189.18693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 -0.312151 0.449025 -0.096677 -0.070187 -0.173990 0.254719 -0.515444 0.237775 0.456330 -0.036851 -0.082652 -0.255229 -0.144823 -0.767992 0.237606 -0.520553 -0.352769 -0.509050 -0.520151 -0.180226 0.190366 0.211374 0.215445 0.197031 0.198510 0.176815 0.164902 0.162668 0.166272 0.173011 0.180350 0.179023 0.176333 0.170424 0.170073 0.170692 -0.00000 -6.2133 -1.5597 -0.9919 6.4824 -122.3680 -118.5058 -133.1728 10.4048 6.6603 -6.2450 2.3142 6.1764 -8.4906 10.4048 6.6603 -6.2450 -207.0452 2.4934 13.7600 50.6852 37.2782 16.5483 -13.3110 -9.9258 11.4874 -52.3813 -8414.0331 -1775.7741 -778.5045 206.3955 71.6486 66.2485 -70.7137 48.3850 -12.1638 -1799.2683 -1671.7560 -413.7681 62.9042 24.2893 7.1528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-23T00:00:00.000 0 Electronic spectrum Isoxathion CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.5672466 RMSD=4.458e-09 PG=C01 [X(C13H16N1O4P1S1)] 0 -3.9111099121 -0.4396508972 1.7766465215 0 -2.6513778407 -0.2259600242 0.3179759635 0 -1.2105053309 0.2919605563 0.9520945389 0 -2.9917471324 0.8097659328 -0.8454317552 0 -2.2987884362 -1.480460907 -0.597039979 0 1.4886952297 0.5608849199 -1.2044319465 0 0.1035306563 0.5877250724 -0.9754519994 0 2.1428750811 0.3087798703 -0.0333666036 0 3.5981446181 0.2361886939 -0.0735568963 0 -0.0125506021 0.3443596674 0.3075023989 0 1.2246749877 0.1629745957 0.9654947215 0 -3.1550531906 2.245622766 -0.5590982478 0 -2.1459818659 -2.8552394517 -0.0868251715 0 4.3170616267 0.0090040679 1.1110807809 0 4.293039374 0.3862986368 -1.283752131 0 5.7053898503 -0.0644608367 1.0818545405 0 5.6826929991 0.3112471488 -1.3043106675 0 -3.4229457916 2.9332533388 -1.8748722398 0 -0.7928997088 -3.0612450856 0.5579778665 0 6.3927075964 0.0863200399 -0.1243335576 0 1.3851452018 -0.0522322758 2.0075493404 0 -3.9869501718 2.3598069104 0.138623867 0 -2.2351113592 2.6021848922 -0.0913172963 0 -2.9683592355 -3.0598321249 0.600792493 0 -2.2684604516 -3.4674469605 -0.9783899823 0 3.7920412953 -0.108408561 2.0516314698 0 3.7476612851 0.5604054801 -2.2028574338 0 -2.5870858377 2.7930901435 -2.5638667235 0 -4.3354787208 2.5486077212 -2.3359821097 0 -3.5500489901 4.00430597 -1.6961986531 0 -0.6850737219 -2.4618311643 1.4649322895 0 -0.6928896294 -4.1156451671 0.8302052993 0 0.011295104 -2.8033599464 -0.1344816504 0 6.252003865 -0.2394875391 2.0012339063 0 6.2113005382 0.4281043765 -2.2432426723 0 7.4749105697 0.028235428 -0.1436522782 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9111,-.4397,1.7766;-2.6514,-.226,.318;-1.2105,.292,.9521;-2.9917,.8098,-.8454;-2.2988,-1.4805,-.597;1.4887,.5609,-1.2044;.1035,.5877,-.9755;2.1429,.3088,-.0334;3.5981,.2362,-.0736;-.0126,.3444,.3075;1.2247,.163,.9655;-3.1551,2.2456,-.5591;-2.146,-2.8552,-.0868;4.3171,.009,1.1111;4.293,.3863,-1.2838;5.7054,-.0645,1.0819;5.6827,.3112,-1.3043;-3.4229,2.9333,-1.8749;-.7929,-3.0612,.558;6.3927,.0863,-.1243;1.3851,-.0522,2.0075;-3.987,2.3598,.1386;-2.2351,2.6022,-.0913;-2.9684,-3.0598,.6008;-2.2685,-3.4674,-.9784;3.792,-.1084,2.0516;3.7477,.5604,-2.2029;-2.5871,2.7931,-2.5639;-4.3355,2.5486,-2.336;-3.55,4.0043,-1.6962;-.6851,-2.4618,1.4649;-.6929,-4.1156,.8302;.0113,-2.8034,-.1345;6.252,-.2395,2.0012;6.2113,.4281,-2.2432;7.4749,.0282,-.1437; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Isoxathion CONF165 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 940 A 940 1364 1060 82 82 1856.7563308657 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0350534404 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.939151 0.000000 2.916917 1.657245 0.000000 3.046566 1.594396 2.583030 0.000000 3.052418 1.592277 2.593387 2.405624 0.000000 6.248664 4.480743 3.465344 4.501687 4.345233 0.000000 4.974624 3.150327 2.351511 3.105954 3.192448 1.404220 0.000000 6.362942 4.836760 3.495222 5.222526 4.821565 1.364882 2.263683 0.000000 7.763306 6.278806 4.917132 6.659689 6.163987 2.415385 3.626199 1.457633 0.000000 4.239319 2.699775 1.361374 3.228230 3.061870 2.141627 1.310982 2.182503 3.632358 0.000000 5.234254 3.948966 2.438631 4.634222 4.190130 2.221851 2.281371 1.364579 2.591977 1.413004 0.000000 3.638409 2.670519 3.143528 1.473208 3.823392 4.981887 3.679721 5.665315 7.062525 3.773741 5.083682 0.000000 3.524666 2.707840 3.443739 3.837065 1.474342 5.111734 4.207608 5.329932 6.523197 3.865806 4.645247 5.221117 0.000000 8.267229 7.017362 5.537087 7.608406 6.993258 3.696732 4.737339 2.475220 1.404215 4.416304 3.099638 7.976494 7.170063 0.000000 8.795243 7.152994 5.941121 7.310237 6.885387 2.810893 4.205663 2.488510 1.403561 4.590420 3.811016 7.710791 7.307612 2.424490 0.000000 9.648864 8.393161 6.926289 8.950916 8.300037 4.837218 6.003223 3.751605 2.421951 5.784600 4.487992 9.302508 8.414172 1.390578 2.791776 0.000000 10.104316 8.507476 7.253132 8.700862 8.210633 4.202608 5.595681 3.761066 2.421927 5.919023 5.004790 9.077605 8.532119 2.791132 1.391831 2.415669 0.000000 4.994835 3.922312 4.456799 2.398933 4.730482 5.495620 4.329722 6.423190 7.733990 4.805822 6.110852 1.508597 6.191478 8.796298 8.146952 10.052613 9.492793 0.000000 4.252193 3.398585 3.402016 4.667892 2.469949 4.629426 4.058322 4.508384 5.527493 3.502831 3.825215 5.915275 1.512958 5.986991 6.414383 7.175161 7.534927 6.983546 0.000000 10.490902 9.060278 7.681786 9.439881 8.844227 5.043923 6.366283 4.256623 2.799039 6.424982 5.282250 9.798538 9.031246 2.416719 2.417198 1.396435 1.395371 10.369015 7.874368 0.000000 5.315424 4.379310 2.823093 5.295255 4.732345 3.271614 3.309136 2.206767 3.051484 2.236291 1.076077 5.699230 4.971128 3.066519 4.413709 4.418323 5.437780 6.863240 3.987392 5.444245 0.000000 3.244354 2.915838 3.556173 2.088402 4.258961 5.917991 4.594940 6.466146 7.879622 4.459417 5.715840 1.091745 5.535043 8.684962 8.629955 10.035348 9.989027 2.168204 6.305999 10.628979 6.178206 0.000000 3.943479 2.887768 2.734166 2.086613 4.114342 4.390064 3.210761 4.942654 6.294849 3.193213 4.363109 1.091901 5.458154 7.148519 6.996342 8.458067 8.331349 2.168323 5.880136 8.987209 4.955545 1.783412 0.000000 3.022708 2.865535 3.801050 4.131090 2.092257 6.019449 5.022522 6.154220 7.378175 4.517892 5.301040 5.433972 1.091321 7.921837 8.255618 9.188993 9.478096 6.500203 2.175881 9.902204 5.475182 5.533861 5.751096 0.000000 4.410904 3.512040 4.356511 4.339974 2.023477 5.513145 4.697954 5.883268 6.996620 4.612214 5.400060 5.796639 1.088433 7.734384 7.615634 8.911072 8.809404 6.565476 2.168572 9.400771 5.824806 6.177201 6.134203 1.774775 0.000000 7.715172 6.673607 5.137582 7.433425 6.782049 4.044169 4.822131 2.690913 2.161659 4.209739 2.800841 7.785852 6.883182 1.083544 3.408888 2.145531 3.874664 8.759291 5.654373 3.396499 2.407955 8.382386 6.947382 7.517902 7.562662 0.000000 8.688690 6.922476 5.882959 6.879274 6.580527 2.469774 3.845381 2.710230 2.159026 4.526342 4.069627 7.293104 7.132969 3.407411 1.082823 3.874596 2.147979 7.560131 6.430805 3.397247 4.866655 8.279166 6.664911 8.128438 7.342795 4.306966 0.000000 5.571688 4.174184 4.529085 2.655248 4.713254 4.841776 3.824410 5.911663 7.141181 4.568290 5.822664 2.154392 6.183360 8.302025 7.400504 9.498528 8.725553 1.092255 6.873009 9.690955 6.691212 3.074217 2.504762 6.664618 6.466033 8.391352 6.726383 0.000000 5.101323 4.192602 5.066494 2.655358 4.837915 6.257192 5.039931 7.231040 8.567860 5.525797 6.892482 2.154651 6.249333 9.653926 8.957349 10.923771 10.316680 1.092379 7.238461 11.227120 7.639121 2.506151 3.074562 6.476748 6.504501 9.610800 8.325132 1.780051 0.000000 5.651528 4.770709 5.125274 3.352699 5.732056 6.122738 5.053825 6.987940 8.241865 5.470276 6.681200 2.131193 7.184348 9.259303 8.647203 10.485017 9.951672 1.093267 7.912345 10.801842 7.384402 2.502366 2.504126 7.450945 7.614776 9.212326 8.085402 1.774032 1.773494 0.000000 3.820169 3.190765 2.849991 4.621891 2.796228 4.581221 3.984616 4.233023 5.290767 3.109122 3.284233 5.688376 2.167250 5.590313 6.359931 6.836092 7.477107 6.910657 1.092470 7.688552 3.222795 5.992468 5.519854 2.513511 3.080292 5.091893 6.498903 6.889345 7.271651 7.746726 0.000000 4.976507 4.384941 4.439569 5.687898 3.400020 5.546981 5.100625 5.325679 6.178043 4.541775 4.690623 6.961188 2.130973 6.495478 7.042429 7.577163 8.049943 8.028550 1.093558 8.292970 4.713353 7.297986 6.953912 2.518955 2.484673 6.137136 7.126248 7.927063 8.228333 8.971047 1.771451 0.000000 4.962337 3.733301 3.500636 4.751672 2.701945 3.826963 3.495024 3.773496 4.701921 3.178688 3.388418 5.974804 2.158427 5.291544 5.461509 6.434575 6.575259 6.908813 1.092124 7.005197 3.747594 6.535965 5.853898 3.079731 2.520016 5.131851 5.436316 6.631271 7.237721 7.840054 1.777553 1.774427 0.000000 10.167565 9.061112 7.554613 9.728894 9.022588 5.797068 6.881036 4.617915 3.402057 6.515692 5.148667 10.061004 9.040371 2.144323 3.875601 1.083826 3.399125 10.894730 7.725022 2.154991 4.870464 10.726688 9.191572 9.743237 9.586250 2.463968 4.958422 10.400297 11.776235 11.303143 7.304073 8.039120 7.076805 0.000000 10.925919 9.248498 8.081579 9.316417 8.875484 4.837330 6.240002 4.631401 3.401904 6.726785 5.935716 9.688565 9.234428 3.874954 2.145250 3.399241 1.083824 9.961434 8.311511 2.153950 6.449165 10.649370 8.983278 10.223521 9.417087 4.958488 2.467520 9.116335 10.758238 10.410207 8.346392 8.818139 7.302691 4.296850 0.000000 11.556294 10.139992 8.758234 10.519230 9.899844 6.102765 7.439231 5.340550 3.882972 7.507699 6.349315 10.866717 10.043865 3.398049 3.398874 2.154452 2.153896 11.410501 8.854031 1.083933 6.459055 11.700007 10.045520 10.915688 10.385079 4.289693 4.291377 10.711939 12.273707 11.822405 8.681781 9.210489 7.982705 2.483488 2.482919 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0164,-1.1485,-1.2204;2.7036,-.2871,-.0825;1.2833,-.172,-.9287;2.9953,1.1886,.446;2.3261,-.9529,1.3137;-1.4935,1.0412,.7523;-.1012,.986,.5785;-2.1034,.241,-.1699;-3.5587,.1634,-.1413;.0626,.1571,-.4239;-1.1489,-.3472,-.9478;3.1599,2.312,-.4928;2.2004,-2.4065,1.526;-4.233,-.623,-1.0893;-4.2978,.8623,.8258;-5.621,-.705,-1.068;-5.6867,.7747,.8403;3.3758,3.5546,.335;.8728,-2.9286,1.0222;-6.3523,-.0073,-.1044;-1.2704,-1.0416,-1.7608;4.0156,2.0948,-1.1349;2.2552,2.3778,-1.1006;3.0483,-2.8983,1.0462;2.2945,-2.5102,2.6054;-3.6737,-1.1671,-1.8411;-3.787,1.4703,1.562;2.5165,3.7448,.9819;4.2735,3.4608,.9503;3.5026,4.4095,-.3346;.794,-2.8432,-.064;.7892,-3.9857,1.2898;.0425,-2.3874,1.481;-6.133,-1.3139,-1.804;-6.2496,1.3175,1.5908;-7.4341,-.0736,-.0904; 0.5745823 0.1349555 0.1219514 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 940 RedAO= T EigKep= 1.44D-06 NBF= 940 NBsUse= 937 1.00D-06 EigRej= 9.92D-07 NBFU= 937 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= 1028 1027 1027 1028 1028 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.57188342444 -1600.66517846509 -0.093295040642 -1600.66322565371 0.001952811373 -1600.66747128188 -0.004245628169 -1600.66750709255 -0.000035810669 -1600.66751121977 -0.000004127219 -1600.66751228585 -0.000001066077 -1600.66751233977 -0.000000053921 -1600.66751234970 -0.000000009932 -1600.66751235012 -0.000000000422 -1600.66751235034 -0.000000000221 -1600.66751235009 0.000000000249 -1600.66751235 12 1.595565402210e+03 -7.483068688372e+03 2.430102635225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547481836 LenY= 7546357176 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. PT7800.200S 2024-09-23T13:17:13.000 -88.81751 -77.20475 -19.22094 -19.18874 -19.16850 -19.16628 -14.36962 -10.28445 -10.25948 -10.23287 -10.23188 -10.20313 -10.18623 -10.18554 -10.18488 -10.18154 -10.18048 -10.18034 -10.15980 -10.15965 -7.90503 -6.68064 -5.86857 -5.86229 -5.86207 -4.84430 -4.84260 -4.84083 -1.15319 -1.11255 -1.06689 -1.04400 -0.88614 -0.86597 -0.81868 -0.78723 -0.75975 -0.75784 -0.75680 -0.73820 -0.66486 -0.65201 -0.64759 -0.62537 -0.61833 -0.60145 -0.56025 -0.55439 -0.52653 -0.51377 -0.50486 -0.49641 -0.48685 -0.47918 -0.47258 -0.46166 -0.45457 -0.44327 -0.43765 -0.43118 -0.42698 -0.42323 -0.41416 -0.39663 -0.39336 -0.38705 -0.38605 -0.37662 -0.37546 -0.36240 -0.35246 -0.35183 -0.34335 -0.34012 -0.32725 -0.31955 -0.30850 -0.29413 -0.26775 -0.26226 -0.25917 -0.24394 -0.06467 -0.02420 -0.00377 0.00387 0.00636 0.01791 0.01911 0.02312 0.02505 0.02999 0.03277 0.03455 0.03737 0.04118 0.04384 0.04606 0.05085 0.05468 0.05691 0.06104 0.06169 0.06369 0.06931 0.07439 0.07585 0.07922 0.08220 0.08571 0.08908 0.09129 0.09524 0.10079 0.10108 0.10469 0.10987 0.11156 0.11378 0.12224 0.12463 0.12658 0.13285 0.13769 0.13808 0.14014 0.14118 0.14385 0.14647 0.15051 0.15436 0.15673 0.15972 0.16161 0.16711 0.16938 0.17196 0.17243 0.17800 0.18006 0.18483 0.18766 0.19204 0.19336 0.19754 0.19865 0.20016 0.20353 0.20550 0.20936 0.21200 0.21783 0.21930 0.22381 0.22691 0.22804 0.23146 0.23429 0.23845 0.24093 0.24168 0.24419 0.24691 0.24987 0.25540 0.25798 0.26776 0.26836 0.26995 0.27394 0.27846 0.28414 0.28634 0.28741 0.29055 0.29386 0.29944 0.30348 0.30875 0.31089 0.31260 0.31492 0.31846 0.31876 0.32332 0.32761 0.32839 0.33274 0.33723 0.34028 0.34191 0.34338 0.34721 0.35423 0.35659 0.36230 0.36711 0.37432 0.37825 0.38206 0.38577 0.38761 0.39051 0.39787 0.40361 0.40833 0.41016 0.41897 0.42012 0.42578 0.42601 0.43190 0.43777 0.44145 0.44605 0.44828 0.45171 0.45657 0.46032 0.46763 0.46930 0.47191 0.47556 0.47756 0.48428 0.48819 0.49479 0.49832 0.50199 0.50851 0.51501 0.51708 0.52477 0.52562 0.52828 0.53606 0.54022 0.54148 0.54361 0.54821 0.55481 0.55916 0.56205 0.56621 0.56862 0.57340 0.58062 0.58464 0.58758 0.58899 0.59582 0.59762 0.59846 0.60297 0.60758 0.60969 0.61325 0.62231 0.62463 0.63161 0.63353 0.63711 0.64106 0.64141 0.64799 0.64995 0.65290 0.65440 0.66012 0.66708 0.67547 0.67802 0.68625 0.69127 0.69300 0.70058 0.70277 0.70999 0.71823 0.72199 0.72577 0.72981 0.73420 0.73934 0.74497 0.74848 0.75354 0.75874 0.76371 0.76930 0.77553 0.78072 0.78834 0.79602 0.80332 0.80414 0.80949 0.81121 0.82076 0.82676 0.83111 0.83942 0.84234 0.84899 0.86332 0.86881 0.87506 0.87897 0.88450 0.89234 0.89702 0.89914 0.90517 0.90786 0.92145 0.92268 0.92729 0.93125 0.93740 0.94818 0.95372 0.95594 0.96160 0.96459 0.97041 0.97740 0.98487 0.99200 0.99582 1.00451 1.00754 1.01502 1.01638 1.02013 1.02787 1.03819 1.04302 1.05371 1.06043 1.06685 1.07856 1.08136 1.08641 1.09121 1.09540 1.09765 1.10523 1.11423 1.11730 1.12053 1.12536 1.12644 1.13376 1.13685 1.14078 1.14415 1.14929 1.14973 1.15524 1.16381 1.16945 1.17307 1.17958 1.18146 1.18741 1.19021 1.19180 1.19676 1.20278 1.20799 1.21244 1.21958 1.22833 1.22936 1.23672 1.24078 1.24283 1.24453 1.25146 1.25296 1.25653 1.26448 1.27127 1.27394 1.28138 1.28341 1.28823 1.29293 1.29500 1.30347 1.30840 1.31250 1.31900 1.32526 1.32858 1.33131 1.33665 1.34113 1.34273 1.35248 1.36218 1.36524 1.37390 1.37690 1.38158 1.38864 1.39156 1.39977 1.40378 1.40477 1.41076 1.41424 1.42059 1.42742 1.43673 1.44051 1.44373 1.44722 1.45573 1.45888 1.46817 1.47479 1.47859 1.48642 1.48934 1.49792 1.50054 1.50735 1.51001 1.51840 1.52013 1.52997 1.54131 1.54575 1.55271 1.56158 1.57566 1.58684 1.59339 1.60190 1.61639 1.62531 1.63496 1.63833 1.64379 1.64538 1.65343 1.66882 1.68107 1.68501 1.69870 1.71189 1.71369 1.71925 1.72767 1.73415 1.74078 1.75397 1.75615 1.76239 1.76635 1.77524 1.78969 1.81106 1.81265 1.83692 1.85258 1.85676 1.85844 1.87577 1.88781 1.89329 1.91622 1.92124 1.92351 1.94101 1.94464 1.95525 1.96356 1.97058 1.97202 1.97956 1.99541 2.00434 2.01039 2.02126 2.02382 2.02866 2.03742 2.04637 2.05303 2.05971 2.06146 2.07209 2.08910 2.10083 2.11011 2.13206 2.13875 2.14640 2.14978 2.15800 2.16780 2.17631 2.19143 2.19771 2.20382 2.21733 2.23013 2.23452 2.23841 2.25934 2.27118 2.27880 2.28714 2.30027 2.30257 2.30902 2.32116 2.33988 2.35475 2.36918 2.39489 2.40280 2.40498 2.42072 2.43585 2.44309 2.46638 2.47155 2.48629 2.49586 2.50240 2.51389 2.52707 2.54358 2.54586 2.60274 2.61554 2.64894 2.66643 2.67204 2.68668 2.69602 2.70929 2.71355 2.72040 2.73441 2.74413 2.75998 2.76273 2.79176 2.79749 2.80537 2.82307 2.83043 2.83341 2.84069 2.85067 2.87006 2.87490 2.88394 2.88525 2.89330 2.89916 2.91085 2.91641 2.92151 2.92281 2.93686 2.94052 2.94368 2.95181 2.95651 2.96861 2.98444 3.00055 3.01375 3.02309 3.03368 3.03711 3.04564 3.06084 3.07090 3.07979 3.08422 3.09450 3.10709 3.11689 3.12162 3.14004 3.14594 3.15172 3.16245 3.17213 3.18501 3.19361 3.19962 3.22266 3.22544 3.23384 3.24223 3.24752 3.25506 3.25975 3.27340 3.27848 3.29288 3.29899 3.30682 3.31243 3.31936 3.33265 3.33763 3.34457 3.35248 3.36693 3.36755 3.37380 3.38184 3.38971 3.39423 3.41630 3.42594 3.43477 3.43835 3.46911 3.47813 3.48622 3.49005 3.51473 3.53952 3.54840 3.56367 3.57294 3.57841 3.59188 3.59562 3.59691 3.62062 3.62619 3.63503 3.63651 3.64963 3.65240 3.66236 3.67688 3.68407 3.70442 3.71179 3.71719 3.72515 3.74077 3.75860 3.76765 3.77382 3.78362 3.78943 3.79482 3.80823 3.81806 3.82229 3.83333 3.84221 3.86044 3.87366 3.88058 3.90243 3.93462 3.94391 3.95892 3.97218 3.97876 3.98685 4.00600 4.07604 4.08996 4.09352 4.10737 4.12732 4.14174 4.14813 4.15314 4.16377 4.17675 4.18630 4.19739 4.20420 4.22043 4.22231 4.23006 4.27151 4.27926 4.28386 4.28958 4.29872 4.30193 4.30582 4.31320 4.32168 4.32469 4.32917 4.34275 4.34552 4.35205 4.36495 4.38020 4.38450 4.39581 4.41035 4.41178 4.42435 4.44434 4.45417 4.46861 4.47356 4.47985 4.48099 4.50383 4.51396 4.51512 4.53763 4.54031 4.54811 4.56305 4.57186 4.57309 4.58974 4.61183 4.62513 4.63362 4.64057 4.65085 4.66944 4.67384 4.68654 4.70124 4.70965 4.72193 4.72785 4.73356 4.73676 4.75036 4.77751 4.81192 4.82692 4.83645 4.86338 4.87254 4.90087 4.93822 4.97702 4.99923 5.00906 5.04661 5.09590 5.11797 5.14558 5.17731 5.18418 5.20090 5.21946 5.22533 5.24270 5.25025 5.27591 5.29034 5.31297 5.32004 5.34931 5.36376 5.37786 5.42135 5.43499 5.45611 5.49697 5.52195 5.52869 5.53527 5.56078 5.56979 5.57923 5.61025 5.62757 5.64900 5.67394 5.68289 5.70806 5.75196 5.76042 5.76459 5.79852 5.80847 5.81521 5.83400 5.84145 5.86759 5.88208 5.88760 5.90915 5.93225 5.95039 5.95653 5.96807 6.00025 6.02976 6.13529 6.16222 6.19941 6.30832 6.32401 6.37292 6.41998 6.45811 6.55541 6.68737 6.74325 6.84244 6.92646 7.07937 7.08143 7.11925 7.13165 7.15843 7.16956 7.19944 7.20903 7.21481 7.21890 7.22704 7.26472 7.29766 7.30380 7.33372 7.34915 7.36308 7.37736 7.39446 7.41948 7.42404 7.42857 7.43318 7.44425 7.46928 7.47459 7.51981 7.52473 7.53818 7.60859 7.62813 7.63118 7.71815 7.73103 7.75458 7.75564 7.81726 7.85653 7.87897 7.88597 7.90744 7.93382 7.96005 7.97292 7.97514 7.98347 8.02962 8.08891 8.15212 8.17168 8.20391 8.21986 8.23369 8.24537 8.24965 8.25570 8.27943 8.28801 8.36827 8.37186 8.41216 8.45187 8.50341 8.55975 8.64464 8.82373 9.38748 10.32840 10.53499 10.58369 10.93578 11.29306 14.21773 14.27531 14.29935 14.37309 14.38733 14.39560 14.41592 14.43336 14.45014 14.45488 14.47033 14.49619 14.51799 14.53637 14.56099 14.74278 14.77997 14.81306 14.86733 14.94481 14.97117 15.04427 15.22456 17.49613 17.51905 17.81334 24.01699 24.23152 24.24163 24.50563 24.51899 24.56067 24.92711 25.01573 25.27886 25.34934 25.40920 25.58269 25.79556 36.19031 50.16327 50.17001 50.22474 50.27457 164.34983 189.35875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 -0.750253 1.434025 -0.533656 -0.505430 -0.569819 -0.501600 -0.761532 0.595766 0.968734 0.607238 -0.376752 0.024417 0.091165 -0.620468 -0.008149 -0.262910 -0.194187 -0.551091 -0.520678 -0.356381 0.193576 0.188858 0.221072 0.189106 0.173002 0.163713 0.162694 0.170264 0.159586 0.163059 0.180830 0.171402 0.180827 0.156750 0.157494 0.159328 -0.00000 -6.1460 -1.3829 -0.8320 6.3543 -122.6767 -118.5037 -132.0093 10.5303 6.9469 -5.9159 1.7199 5.8929 -7.6128 10.5303 6.9469 -5.9159 -201.9747 3.1650 14.1496 49.7130 38.1094 18.2264 -11.1151 -9.5537 11.5430 -50.8129 -8431.4044 -1782.5847 -775.0686 206.8236 77.3914 64.7676 -67.7461 49.2524 -12.0084 -1799.1829 -1666.5625 -414.6532 61.9888 24.5563 6.8278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-23T00:00:00.000 0 Single Point Isoxathion CONF165water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.6675124 RMSD=1.794e-09 Dipole=2.4381881,-0.3034789,0.4615891 Quadrupole=1.9218919,5.7064382,-7.6283301,-4.4566751,7.9895752,-1.6814217 PG=C01 [X(C13H16N1O4P1S1)] 0 -3.9111099121 -0.4396508972 1.7766465215 0 -2.6513778407 -0.2259600242 0.3179759635 0 -1.2105053309 0.2919605563 0.9520945389 0 -2.9917471324 0.8097659328 -0.8454317552 0 -2.2987884362 -1.480460907 -0.597039979 0 1.4886952297 0.5608849199 -1.2044319465 0 0.1035306563 0.5877250724 -0.9754519994 0 2.1428750811 0.3087798703 -0.0333666036 0 3.5981446181 0.2361886939 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-2.8033599464 -0.1344816504 0 6.252003865 -0.2394875391 2.0012339063 0 6.2113005382 0.4281043765 -2.2432426723 0 7.4749105697 0.028235428 -0.1436522782