Gaussian 16 GINC-HAMILTON33 ALCAMI Optimization Isofenphos CONF59 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 92 92 644 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C15H24NO4PS)] C1[X(C15H24NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 321.20356099999975 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7511,1.6231,-.3307;1.4585,.3271,.2654;.397,.8461,1.3973;.4584,-.2065,-.8762;-2.6334,-1.0532,-.2606;-1.4754,-1.2399,1.6473;2.0686,-.9565,1.0934;3.2808,-1.6593,.6533;3.825,-2.4657,1.8202;3.0268,-2.5352,-.5654;-.7143,1.5733,1.0496;-1.9006,.9156,.7282;.4628,.2284,-2.2487;-2.7888,-2.4912,-.397;-.6306,2.9548,1.0102;-3.0106,1.6741,.3661;-1.9682,-.5691,.7694;-1.7506,3.6957,.6634;-2.9402,3.0576,.3418;-1.5525,-3.0787,-1.0484;-4.0392,-2.7019,-1.22;-.408,1.44,-2.4678;4.0112,-.8914,.3918;1.3619,-1.5865,1.4642;4.7363,-2.9865,1.5271;3.1042,-3.2172,2.1501;4.0619,-1.8257,2.67;3.9244,-3.0946,-.8316;2.229,-3.2545,-.3671;2.7402,-1.9434,-1.4362;1.4877,.4245,-2.5674;.0934,-.6246,-2.8168;-2.9314,-2.9238,.5953;.304,3.4428,1.2527;-3.9394,1.182,.1099;-1.6882,4.7753,.6385;-3.8127,3.6353,.0694;-1.6994,-4.1486,-1.1972;-1.3706,-2.6275,-2.0256;-.6598,-2.9541,-.4349;-4.9132,-2.263,-.738;-4.2231,-3.7704,-1.3286;-3.9402,-2.2755,-2.2195;-1.4389,1.2571,-2.166;-.4099,1.682,-3.5314;-.0321,2.3108,-1.9304; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489027/Gau-890546.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489027/" 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 Isofenphos CONF59 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 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 12 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 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 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9251 1.6363 1.6087 1.6449 1.3729 1.4398 1.4528 1.3182 1.2098 1.4687 1.0167 1.5192 1.5222 1.0916 1.0898 1.0923 1.09 1.0906 1.0923 1.0911 1.394 1.3845 1.3922 1.4868 1.5081 1.0911 1.0894 1.5159 1.5117 1.0918 1.3869 1.082 1.3855 1.0819 1.3877 1.0817 1.0813 1.0902 1.0916 1.0904 1.0904 1.0896 1.0912 1.0897 1.0908 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.8671 114.8984 115.6043 101.1196 98.04 109.2063 121.189 125.0546 119.3953 121.9175 114.16 112.7385 108.6295 112.1801 106.704 111.6716 108.5268 108.9481 110.2824 111.1507 111.4097 107.712 107.9699 108.1778 110.6838 110.8214 111.7551 107.918 107.439 108.0661 119.825 119.1318 121.0393 118.7788 120.2286 120.9922 112.2959 109.6095 105.0414 110.8267 110.9524 107.8752 109.6772 106.1175 108.7182 112.7395 110.0877 109.361 119.4265 119.7289 120.8443 120.5342 119.8881 119.5754 124.6747 111.5922 123.7324 120.3037 119.4905 120.2043 119.9069 119.802 120.2909 109.2172 111.1245 112.4356 107.8165 107.4126 108.6634 111.4789 109.3055 111.6656 107.6695 108.6818 107.8945 111.7891 108.7168 111.7797 107.7922 108.8905 107.7111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 37 81.2262 -43.6734 -155.1644 -1.0549 124.4957 -132.8299 -43.6997 175.1773 -167.4991 51.3779 87.7002 -53.4228 88.8686 -90.4209 -88.3081 35.335 151.0022 -83.0933 154.8576 37.3241 -1.0189 179.2798 161.9749 -74.0881 45.1507 -56.4093 67.5277 -173.2335 -179.0733 61.5368 -59.1928 56.6872 -62.7027 176.5677 -63.4236 177.1866 56.457 -176.3032 -56.6067 63.9896 -54.0801 65.6164 -173.7873 65.783 -174.5205 -53.9242 -179.3874 0.3953 -0.1117 179.671 -179.8148 -0.0161 0.9045 -179.2967 -0.7653 179.7907 179.4537 0.0097 -138.0535 42.2419 41.7243 -137.9803 -57.7488 -176.6231 64.6085 179.2904 60.4161 -58.3522 59.468 -59.4063 -178.1747 -176.9063 -58.0873 63.9642 -58.9011 59.9178 -178.0306 63.5118 -177.6693 -55.6177 -59.34 -178.2511 62.4425 -179.416 61.6729 -57.6335 57.764 -61.1472 179.5465 -0.8297 179.605 179.3739 -0.1914 0.8412 -179.3234 -179.7131 0.1223 -0.0341 -179.8686 179.5281 -0.3064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 644 A 1012 666 2404.0834907831 46 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= 644 RedAO= T EigKep= 2.34D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 9.96D-07 NBFU= 642 Berny optimization. local minimum Step number 16 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00478 0.00509 0.00520 0.00588 0.00637 0.00782 0.01019 0.01140 0.01347 0.01754 0.01945 0.02196 0.02242 0.02258 0.02264 0.02266 0.02275 0.02282 0.02610 0.02749 0.02926 0.03469 0.04147 0.04194 0.04721 0.05118 0.05236 0.05586 0.05616 0.05646 0.05669 0.05723 0.05733 0.05749 0.05760 0.05886 0.05902 0.05966 0.06117 0.06889 0.08001 0.10051 0.11426 0.11687 0.13383 0.13854 0.14313 0.15405 0.15672 0.15861 0.15964 0.15980 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16010 0.16016 0.16033 0.16053 0.16134 0.16200 0.16764 0.18046 0.18589 0.19792 0.20635 0.21267 0.22005 0.22523 0.22820 0.23496 0.24438 0.24678 0.25297 0.25865 0.28641 0.29941 0.30443 0.30649 0.30966 0.31451 0.31586 0.34368 0.34517 0.34560 0.34617 0.34623 0.34635 0.34671 0.34677 0.34702 0.34731 0.34753 0.34757 0.34774 0.34802 0.34811 0.34827 0.34856 0.34868 0.34871 0.35652 0.35763 0.35773 0.35822 0.35934 0.36318 0.37043 0.38469 0.40326 0.42220 0.42505 0.43246 0.43564 0.44898 0.47026 0.47818 0.47866 0.48501 0.49877 0.51567 0.57117 0.61905 0.75160 0.99274 -2.67986732e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.69349 3.11418 3.04994 3.12748 2.63025 2.76165 2.79017 2.52017 2.30588 2.80758 1.92659 2.88417 2.89315 2.06436 2.06515 2.06966 2.06471 2.06653 2.06818 2.06485 2.64758 2.62481 2.64484 2.81772 2.85843 2.06195 2.06018 2.87198 2.86394 2.06170 2.63228 2.04593 2.62859 2.04577 2.63629 2.04777 2.04713 2.06544 2.06599 2.05991 2.06421 2.06476 2.06629 2.06174 2.06749 2.06458 2.02029 2.01118 2.02906 1.78265 1.69821 1.88309 2.15894 2.22772 2.07034 2.13341 1.93993 1.96479 1.88721 1.96097 1.85755 1.94961 1.90025 1.90520 1.92182 1.92764 1.93901 1.88619 1.89455 1.89339 1.92146 1.92622 1.94603 1.89084 1.88825 1.88962 2.10318 2.06433 2.11563 2.06771 2.11282 2.10258 1.93807 1.89812 1.81975 1.95213 1.95034 1.90012 1.90034 1.83908 1.87028 1.98459 1.93260 1.93092 2.08598 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-0.00001 0.00000 -0.00003 -0.00003 -0.00011 -0.00008 -0.00019 -0.00018 -0.00019 -0.00019 0.00002 -0.00011 0.00009 -0.00017 0.00004 -0.00006 -0.00007 0.00057 0.00062 0.00058 -0.00007 -0.00010 -0.00009 0.00024 0.00023 0.00037 0.00037 0.00039 0.00016 0.00017 0.00019 0.00004 0.00003 0.00004 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00018 0.00018 0.00020 0.00017 0.00017 0.00019 0.00016 0.00017 0.00018 0.00002 0.00011 0.00002 0.00012 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00009 -0.00009 -0.00013 -0.00014 -0.00004 -0.00004 -0.00008 -0.00007 -0.00004 -0.00012 -0.00011 -0.00008 -0.00008 -0.00007 -0.00004 -0.00029 -0.00029 -0.00027 -0.00027 -0.00026 -0.00025 -0.00027 -0.00027 -0.00025 -0.00019 -0.00019 -0.00017 -0.00020 -0.00020 -0.00019 -0.00019 -0.00019 -0.00017 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 3.69342 3.11412 3.04988 3.12756 2.63021 2.76165 2.79016 2.52013 2.30588 2.80759 1.92659 2.88418 2.89312 2.06436 2.06515 2.06967 2.06471 2.06654 2.06818 2.06485 2.64757 2.62482 2.64484 2.81773 2.85842 2.06195 2.06017 2.87196 2.86393 2.06170 2.63227 2.04593 2.62859 2.04577 2.63630 2.04776 2.04713 2.06544 2.06599 2.05992 2.06421 2.06476 2.06629 2.06174 2.06749 2.06458 2.02024 2.01122 2.02905 1.78271 1.69819 1.88306 2.15897 2.22768 2.07033 2.13331 1.93991 1.96475 1.88719 1.96101 1.85755 1.94961 1.90024 1.90520 1.92183 1.92765 1.93900 1.88619 1.89455 1.89338 1.92146 1.92624 1.94605 1.89083 1.88823 1.88961 2.10319 2.06433 2.11563 2.06771 2.11282 2.10258 1.93814 1.89811 1.81973 1.95214 1.95031 1.90010 1.90034 1.83909 1.87027 1.98461 1.93258 1.93091 2.08598 2.07546 2.12172 2.10692 2.07685 2.09940 2.16548 1.94694 2.17071 2.09727 2.08669 2.09921 2.09270 2.09162 2.09886 1.90590 1.92524 1.94347 1.89473 1.89375 1.89987 1.93511 1.90891 1.93108 1.89357 1.90121 1.89307 1.93650 1.90023 1.93774 1.89580 1.89801 1.89466 1.57114 -0.62818 -2.55053 -0.13248 2.07271 -2.43218 -0.87641 3.01704 -3.03147 0.86197 1.41356 -0.97617 1.42241 -1.72938 -1.71242 0.44287 2.46780 -1.39541 2.75275 0.69564 -0.02949 3.12219 2.86959 -1.25394 0.83041 -1.03326 1.12639 -3.07244 -3.11500 1.08637 -1.01551 1.00167 -1.08014 3.10116 -1.10363 3.09774 0.99586 -3.12286 -1.03641 1.06443 -0.99840 1.08806 -3.09429 1.10401 -3.09273 -0.99188 3.13725 -0.01771 0.00615 3.13438 -3.12352 0.02560 0.00780 -3.12627 -0.01832 3.13045 3.13655 0.00214 -2.46215 0.68957 0.66581 -2.46565 -1.03064 -3.11614 1.08220 3.12852 1.04302 -1.04183 0.99318 -1.09232 3.10602 -3.11697 -1.03608 1.07532 -1.07247 1.00843 3.11982 1.11425 -3.08804 -0.97664 -1.02935 -3.11677 1.08211 -3.10914 1.08663 -0.99767 0.98644 -1.10098 3.09791 -0.00983 3.13814 3.12403 -0.01118 0.01650 -3.12952 -3.13237 0.00480 -0.00218 -3.13934 3.13298 -0.00418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001536 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.318009e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9545 1.648 1.614 1.655 1.3919 1.4614 1.4765 1.3336 1.2202 1.4857 1.0195 1.5262 1.531 1.0924 1.0928 1.0952 1.0926 1.0936 1.0944 1.0927 1.401 1.389 1.3996 1.4911 1.5126 1.0911 1.0902 1.5198 1.5155 1.091 1.3929 1.0827 1.391 1.0826 1.3951 1.0836 1.0833 1.093 1.0933 1.0901 1.0923 1.0926 1.0934 1.091 1.0941 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.7539 115.2322 116.2565 102.1384 97.3003 107.8929 123.6984 127.6387 118.6217 122.2355 111.15 112.5739 108.1294 112.3552 106.43 111.7042 108.8761 109.16 110.1121 110.4458 111.097 108.0707 108.5497 108.483 110.0915 110.3644 111.4996 108.3373 108.1886 108.267 120.5032 118.2773 121.2169 118.471 121.0556 120.4688 111.0433 108.7543 104.2641 111.8487 111.7462 108.8689 108.8816 105.3713 107.159 113.7087 110.73 110.6334 119.5176 118.9158 121.5652 120.7171 118.9943 120.2874 124.0727 111.5494 124.3751 120.165 119.5587 120.2753 119.9028 119.8414 120.2553 109.1991 110.3067 111.353 108.5611 108.5048 108.854 110.873 109.3728 110.6426 108.4943 108.9311 108.4659 110.9522 108.8763 111.0227 108.6218 108.7477 108.5573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 90.0214 -35.9858 -146.1302 -7.5797 118.7677 -139.3429 -50.2038 172.8623 -173.6841 49.382 81.0008 -55.9331 81.5017 -99.082 -98.1472 25.3392 141.3615 -79.9471 157.7264 39.8629 -1.7032 178.8751 164.3944 -71.8668 47.5566 -59.2107 64.528 -176.0486 -178.4783 62.2429 -58.1865 57.3914 -61.8874 177.6832 -63.2338 177.4874 57.058 -178.9369 -59.3921 60.9763 -57.2137 62.3311 -177.3005 63.2456 -177.2096 -56.8411 179.7501 -1.0212 0.3512 179.5799 -178.9637 1.4684 0.4482 -179.1197 -1.05 179.3613 179.7166 0.1279 -141.063 39.5173 38.1504 -141.2693 -59.0469 -178.5378 62.0079 179.2577 59.7668 -59.6876 56.9095 -62.5814 177.9643 -178.5727 -59.3466 61.6267 -61.4326 57.7935 178.7669 63.8575 -176.9165 -55.9431 -58.9666 -178.567 62.0103 -178.1287 62.271 -57.1517 56.5298 -63.0705 177.5068 -0.5631 179.8028 178.993 -0.6411 0.9467 -179.3065 -179.4699 0.2768 -0.1267 -179.8724 179.5048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0595952671 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 0 0 0 0 0 0 0 0 0 0 321.20356099999975 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0.000000 1.925083 0.000000 3.021888 1.636255 0.000000 2.983528 1.608688 2.506092 0.000000 6.013351 4.350273 3.942007 3.264190 0.000000 5.474710 3.601721 2.814179 3.342920 2.239605 0.000000 3.024646 1.644892 2.477070 2.652270 4.893995 3.598144 0.000000 3.467389 2.723485 3.891896 3.523650 6.015037 4.877036 1.468724 0.000000 4.743154 3.977139 4.785132 4.869104 6.930753 5.443004 2.427071 1.519201 0.000000 4.174022 3.367923 4.711851 3.480860 5.858953 5.181100 2.482397 1.522205 2.516556 0.000000 3.730560 2.624681 1.372921 2.872535 3.506854 2.975003 3.761201 5.154427 6.124762 5.786585 0.000000 4.822944 3.441505 2.394122 3.065638 2.321834 2.381547 4.403749 5.786490 6.738573 6.153185 1.393989 0.000000 3.295473 2.705837 3.698583 1.439803 3.896342 4.592506 3.892613 4.463900 5.926065 4.128592 3.751408 3.862653 0.000000 6.900903 5.140087 4.950394 3.999223 1.452774 2.733088 5.307600 6.215772 6.975578 5.818245 4.787092 3.696104 4.625811 0.000000 3.874024 3.438578 2.377526 3.839009 4.657221 4.326043 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1.091136 5.520840 5.864766 3.250135 5.652391 6.429560 7.028901 5.377968 7.508307 7.774193 4.457162 6.825069 4.735257 2.462511 3.230988 3.722082 3.823088 4.315281 1.758740 1.767192 0.000000 2.834666 2.834570 4.133562 2.077957 4.948569 5.414195 3.955540 4.234443 5.750392 3.890613 4.387595 4.752146 1.091073 5.612550 4.867096 5.513770 4.905635 5.623633 5.916341 4.880883 6.491286 2.152847 4.105692 4.507103 6.241308 6.174922 6.254624 4.618966 4.350375 2.907832 0.000000 4.277367 3.502643 4.473686 2.018408 3.762074 4.771514 4.393278 4.824045 6.230180 4.162160 4.520186 4.349197 1.089409 4.200805 5.289814 5.004988 4.136966 5.846129 5.721752 3.443655 4.893195 2.153154 5.071019 4.567386 6.782661 6.360464 6.877208 4.971704 4.180594 3.263490 1.762651 0.000000 7.336435 5.472499 5.092557 4.586932 2.078627 2.462205 5.396139 6.339916 6.881797 6.082668 5.034530 3.977653 5.435594 1.091828 6.326443 4.604257 2.550093 6.724328 5.986781 2.151061 2.138158 5.898602 7.236870 4.579953 7.724443 6.239571 7.376780 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1.095219 2.797579 6.152409 6.430422 6.208671 6.093952 7.316928 7.808854 5.562088 8.544238 8.760463 5.371819 7.553247 7.413026 3.059220 2.504092 1.770963 0.000000 4.833263 4.173835 4.763010 5.278423 7.208458 5.356258 2.681099 2.173393 1.092595 3.484073 6.131015 6.774528 6.488484 7.301868 7.054360 8.169154 6.264297 8.396391 8.888648 6.630572 8.804176 7.659491 2.475448 2.990008 1.774188 1.775384 0.000000 5.008819 4.364366 5.734539 4.388280 6.528657 5.705604 3.445881 2.165658 2.755822 1.093563 6.803159 7.036522 4.989727 6.228599 7.886111 8.309817 6.229156 9.037280 9.226763 4.929233 7.469100 6.475652 2.509282 3.774038 2.529426 3.123608 3.754114 0.000000 5.044051 3.750858 4.803781 3.502992 4.961630 4.110024 2.764103 2.169762 2.800751 1.094432 5.731185 5.710752 4.386721 4.564021 6.974628 6.968705 4.695756 8.030769 8.029672 3.376460 5.873206 5.721309 3.063848 2.634370 3.129812 2.623067 3.807704 1.773902 0.000000 3.867146 3.093079 4.561372 2.753113 5.200537 4.741950 2.792626 2.182671 3.486236 1.092672 5.436583 5.630673 3.220433 5.151429 6.477879 6.820839 4.975734 7.534841 7.686441 3.903208 6.358737 4.710070 2.488935 3.183040 3.753521 3.808415 4.328810 1.770814 1.772395 0.000000 2.833415 2.853400 4.073000 2.086057 4.921144 5.272252 4.096342 4.445983 5.967299 4.171051 4.307959 4.662002 1.091137 5.594201 4.819680 5.437288 4.804684 5.584280 5.863208 4.840755 6.491899 2.169576 4.293161 4.618443 6.487250 6.382906 6.426752 4.888305 4.671092 3.192296 0.000000 4.272011 3.497719 4.523248 2.027152 3.835983 4.668385 4.366775 4.690530 6.111611 3.963196 4.607121 4.430938 1.090198 4.204701 5.434583 5.140426 4.133918 6.032152 5.903806 3.335561 4.950908 2.167596 4.910440 4.540706 6.623554 6.254646 6.778248 4.716047 4.080303 2.993151 1.774408 0.000000 7.312483 5.411392 5.159412 4.522790 2.078657 2.459496 5.201808 5.953824 6.451950 5.520237 5.060872 3.982343 5.341798 1.091003 6.350937 4.595996 2.554145 6.738989 5.984777 2.161910 2.156950 5.611365 6.899573 4.349321 7.213050 5.754434 7.048410 6.392587 4.639043 5.538456 6.335371 5.071153 0.000000 3.735573 3.597519 2.586999 4.317392 5.619420 5.049223 4.851037 6.155546 7.106011 6.975391 2.134405 3.400991 4.850495 6.946997 1.082660 3.870775 4.651920 2.165944 3.407339 7.185109 7.972696 4.472226 6.101609 5.119072 8.064343 7.379340 6.856533 7.951181 7.242095 6.630919 4.967751 5.884158 7.194478 0.000000 6.882934 5.487253 4.563913 4.721683 2.554526 3.797424 6.347363 7.625633 8.548483 7.638711 3.386051 2.144689 5.061585 3.858083 3.871000 1.082576 2.701679 3.395159 2.150752 4.968763 4.086999 4.196453 8.172399 5.889443 9.512194 8.244069 8.799402 8.704394 7.252981 7.236178 6.009759 5.413325 4.219261 4.953221 0.000000 5.892249 5.612484 4.530554 5.751736 5.993579 6.149833 6.955232 8.309319 9.323783 8.885154 3.383766 3.885082 5.923931 7.465777 2.145648 3.395425 5.376150 1.083631 2.155170 8.051478 8.092290 4.920230 8.359145 7.028077 10.306841 9.455866 9.174472 9.913404 9.000158 8.405077 6.246979 6.860301 7.814380 2.494355 4.293768 0.000000 7.174233 6.330821 5.253157 5.906083 4.828610 5.675286 7.531213 8.895351 9.907496 9.149791 3.861611 3.404048 6.010185 6.239339 3.399088 2.146626 4.655161 2.154680 1.083295 7.157996 6.474261 4.797153 9.199578 7.319746 10.903248 9.801985 9.966665 10.220799 8.999051 8.647600 6.689326 6.660448 6.629661 4.307586 2.476030 2.487208 0.000000 7.228491 5.585148 6.058699 4.414403 3.384655 4.012022 5.294480 5.470068 6.120197 4.438648 6.242230 5.418617 4.855223 2.144033 7.538088 6.163729 4.076076 8.080897 7.476781 1.092982 2.795387 5.558889 6.345921 4.708215 6.571929 5.565626 7.007397 5.042486 3.545286 4.332469 5.699980 4.137719 2.512066 8.243456 5.896408 9.133041 8.165123 0.000000 6.149216 4.692654 5.269487 3.226832 2.681905 3.877055 4.923562 5.275423 6.307883 4.308815 5.273346 4.510245 3.296706 2.158303 6.428353 5.159364 3.498688 6.894879 6.340776 1.093277 2.784453 3.879915 5.946876 4.567693 6.842302 6.011920 7.118866 5.059157 3.757905 3.797284 4.212618 2.535334 3.066727 7.134340 5.000239 7.891070 7.015259 1.774992 0.000000 5.562069 3.844184 4.360901 2.840051 2.714421 2.703717 3.568595 3.944018 4.754121 3.191058 4.724117 4.155407 3.638404 2.168965 6.048180 5.174407 2.894484 6.780870 6.410523 1.090060 3.486271 4.508425 4.809676 3.025016 5.376273 4.331555 5.543254 4.059970 2.423760 3.086652 4.440217 3.218174 2.492951 6.652490 5.202764 7.828562 7.251632 1.771754 1.775873 0.000000 8.684986 6.958274 6.597463 5.760540 2.615810 4.338794 7.210964 8.048463 8.765266 7.490300 6.003966 4.646594 6.078762 2.160949 7.010115 4.518392 3.742937 6.914540 5.783911 3.485161 1.092331 5.803333 8.875153 6.490474 9.520665 8.160456 9.359785 8.361362 6.712580 7.228504 7.166863 5.745037 2.484978 8.020426 3.662369 7.886213 6.049631 3.794623 3.777457 4.312370 0.000000 8.905960 7.186290 7.183796 5.897766 3.342649 4.803312 7.200518 7.731142 8.384518 6.896281 6.880953 5.659763 6.168981 2.142251 8.032496 5.848532 4.477991 8.155443 7.166808 2.803470 1.092625 6.254955 8.603889 6.492533 8.976774 7.740853 9.140426 7.604644 6.026872 6.687148 7.197094 5.563622 2.504045 8.956080 5.152862 9.169600 7.555360 2.613756 3.152903 3.798261 1.773190 0.000000 8.039350 6.504125 6.528721 5.055495 2.638476 4.692934 6.917367 7.573519 8.502732 6.787330 6.019537 4.806811 5.017158 2.158896 7.007538 4.797079 3.965829 6.994382 5.990484 2.783759 1.093432 4.815973 8.291762 6.379152 9.153675 8.049906 9.209094 7.586871 6.129443 6.326096 6.067208 4.477794 3.065995 7.949837 4.123380 7.946098 6.317913 3.136974 2.579619 3.781023 1.778701 1.773767 0.000000 4.955452 4.019007 4.138041 2.713247 2.877906 4.309044 5.261345 6.167421 7.490529 5.860226 3.447405 2.927803 2.158381 3.953256 3.995129 3.043210 3.256738 4.089264 3.659006 4.022255 4.412216 1.091025 6.455652 5.225665 8.251950 7.498744 7.935985 6.807879 5.796431 5.082111 3.075403 2.501530 4.837836 4.753656 3.285331 4.907861 4.261953 5.041469 3.413534 4.163053 4.776044 5.371378 3.881617 0.000000 4.817176 4.554955 5.078136 3.387262 4.583600 5.832413 5.961985 6.624972 8.091281 6.248904 4.575767 4.465318 2.134433 5.483989 4.805510 4.576961 4.899212 4.925323 4.817454 5.202904 5.872159 1.094067 6.652450 6.195046 8.720254 8.304829 8.545317 7.046182 6.443013 5.281651 2.491285 2.507341 6.425036 5.284361 4.922390 5.489613 5.319318 6.125181 4.366415 5.278650 6.349970 6.725067 5.164003 1.774721 0.000000 3.772456 3.446281 3.598575 2.737909 4.190312 4.921530 5.015034 5.968820 7.355380 5.995781 2.985501 3.220423 2.160396 5.388379 3.057242 3.478155 4.038052 3.347732 3.549791 5.325949 6.077031 1.092527 5.988460 5.265795 8.129588 7.585587 7.616544 6.925590 6.216430 5.200077 2.522321 3.075455 6.126283 3.513275 4.159995 3.966374 4.270586 6.378132 4.788916 5.151683 6.397862 7.038310 5.633783 1.774868 1.775222 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2864,-2.4111,.9628;1.3987,-.9383,.0339;.3186,-1.3744,-1.1318;.5129,.032,.9714;-2.0747,1.7185,-.1331;-.5985,1.2453,-1.7725;2.3617,.0139,-.9172;3.633,.6012,-.421;4.4401,1.0744,-1.6268;3.3988,1.7329,.5831;-1.0347,-1.591,-.8887;-1.9255,-.5121,-.8148;.1804,-.1505,2.3827;-1.7025,3.1473,-.1387;-1.4744,-2.8995,-.735;-3.2781,-.7791,-.5737;-1.448,.8917,-.9712;-2.827,-3.1473,-.5124;-3.7301,-2.087,-.4329;-.4249,3.3259,.6647;-2.8964,3.8757,.4451;-1.1994,-.7493,2.5426;4.1758,-.2087,.0718;1.8061,.6797,-1.4533;5.3968,1.489,-1.2994;3.8974,1.8576,-2.1669;4.6363,.2503,-2.3168;4.3558,2.1499,.9091;2.8126,2.5347,.1234;2.862,1.3796,1.4668;.9486,-.7711,2.8467;.2363,.8535,2.8039;-1.5477,3.4354,-1.1795;-.7515,-3.704,-.7847;-3.9721,.0489,-.5046;-3.1712,-4.1681,-.3955;-4.7819,-2.2779,-.2578;-.1585,4.3857,.6853;-.5723,2.9841,1.6927;.4023,2.7696,.2237;-3.7943,3.6896,-.1485;-2.6994,4.9504,.4479;-3.0786,3.5543,1.4742;-1.957,-.1112,2.0852;-1.4219,-.8461,3.6094;-1.2521,-1.7401,2.0851; 0.2947645 0.2278270 0.1640599 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= 659 656 656 656 659 MxSgAt= 46 MxSgA2= 46. 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= 644 RedAO= T EigKep= 1.03D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.52D-07 NBFU= 643 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= 657 657 657 657 657 MxSgAt= 46 MxSgA2= 46. 1 -1.48730101e+00 1.76530104e+00 1.55023185e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 15 8 8 8 8 7 6 6 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 1 1 1 1 1 1 1 1 0.010698938 0.010934838 -0.004740461 -0.000857765 -0.005337621 0.005117612 0.007570159 -0.005352987 0.006370491 -0.002273969 -0.004668042 0.003922496 -0.006583704 0.002645761 -0.009475877 0.006250137 -0.011115919 0.011323108 -0.002372545 0.000728717 0.004464313 0.005893117 -0.001860437 -0.001336747 0.002009332 -0.001648307 0.003085289 -0.000390815 -0.002516640 -0.004457324 -0.006605791 0.006080650 -0.000995738 -0.001545383 -0.002120059 0.000289829 -0.000237820 0.000475600 -0.011651473 -0.002115548 -0.010341515 -0.000583815 0.003130047 0.003385182 0.002275097 -0.005099846 -0.001112169 -0.001572885 0.000570175 0.011544546 -0.000861844 0.000497913 0.005107736 -0.000357513 -0.003846867 0.002230736 -0.001096558 0.004643696 -0.001756814 -0.000828473 -0.003818645 -0.000658638 -0.001808731 -0.002596499 0.003204694 -0.001139358 0.000462357 0.000140917 -0.000016355 -0.002519312 0.000667361 -0.000220208 0.001648722 -0.000914108 -0.001025418 -0.001957937 -0.001175699 0.000006141 -0.000175396 0.001703532 0.001362448 0.002102870 -0.000816829 -0.000013011 -0.001519119 -0.000779512 0.000990859 -0.001298750 0.001630738 -0.000719835 0.000821658 -0.000480450 0.000805433 -0.000785472 -0.001542126 0.000790566 0.000955810 0.002340478 0.001082139 0.000956109 -0.001118075 0.000014906 0.000105276 -0.001879146 -0.000165149 0.000107640 0.001497671 -0.000006316 -0.001183457 0.000806042 -0.000342558 -0.001051328 -0.001971345 -0.000028321 -0.000532360 0.001718097 -0.000709215 0.000132461 0.002114995 0.001335170 -0.000484398 0.001580722 0.001283832 0.000103597 -0.002269853 -0.000099059 0.001301933 0.001467543 -0.001044979 -0.000904015 -0.001030916 0.001492865 0.000328307 0.000235858 -0.002536452 0.000466488 0.000224794 0.001821080 0.011651473 0.003570159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1681.72792422467 -1681.72792499248 -0.000000767812 -1681.72792499092 0.000000001565 -1681.72792500147 -0.000000010550 -1681.72792500164 -0.000000000178 -1681.72792500188 -0.000000000234 -1681.72792500185 0.000000000030 -1681.72792500217 -0.000000000318 -1681.72792500209 0.000000000075 -1681.72792500212 -0.000000000030 -1681.72792500 10 1.676622036883e+03 -8.757996068941e+03 2.999344803806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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) PT135371.300S 2024-09-17T14:45:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C C 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 H H H H H H H H -0.207449 -0.269450 -0.074785 -0.014355 0.133229 -0.244470 -0.009029 -0.139647 -0.444158 -0.636423 0.026759 1.498948 -0.099944 0.064936 -0.274227 -0.340875 -1.016121 -0.334949 -0.349959 -0.462117 -0.581977 -0.484695 0.180662 0.310765 0.159078 0.158608 0.155427 0.159793 0.164058 0.171470 0.204446 0.186839 0.182837 0.183246 0.177536 0.173150 0.168896 0.168900 0.167869 0.176941 0.161254 0.171826 0.167050 0.169735 0.167200 0.173170 -0.00000 -88.80998 -77.19662 -19.17418 -19.17096 -19.15460 -19.12397 -14.32277 -10.32033 -10.25800 -10.23342 -10.22689 -10.21033 -10.20374 -10.19126 -10.18905 -10.18609 -10.18304 -10.15797 -10.15587 -10.15554 -10.15429 -10.15226 -7.89800 -6.67759 -5.86244 -5.85482 -5.85435 -4.84051 -4.83930 -4.83738 -1.11794 -1.09326 -1.04570 -1.03076 -0.92210 -0.87523 -0.80658 -0.78929 -0.77214 -0.75888 -0.75554 -0.72612 -0.69301 -0.68496 -0.67116 -0.64998 -0.63341 -0.62201 -0.59508 -0.57516 -0.56032 -0.54780 -0.53215 -0.52283 -0.50099 -0.49277 -0.48309 -0.47623 -0.47392 -0.46724 -0.45933 -0.44766 -0.44179 -0.44008 -0.42621 -0.42107 -0.41778 -0.40978 -0.39985 -0.39518 -0.38840 -0.38613 -0.38267 -0.38216 -0.37550 -0.37060 -0.36658 -0.36556 -0.35909 -0.35056 -0.34468 -0.34000 -0.33821 -0.32945 -0.32175 -0.31385 -0.29643 -0.27484 -0.27188 -0.26545 -0.25176 -0.24590 -0.05560 -0.02685 -0.00076 0.01058 0.01392 0.01760 0.01965 0.02478 0.02771 0.03271 0.03333 0.03612 0.04014 0.04279 0.04901 0.04948 0.05440 0.05602 0.06015 0.06196 0.06838 0.06978 0.07330 0.07641 0.07736 0.07956 0.08273 0.08399 0.09079 0.09272 0.09438 0.10212 0.10251 0.10595 0.10738 0.11002 0.11693 0.11729 0.11875 0.12433 0.12653 0.12918 0.13022 0.13217 0.13526 0.13989 0.14156 0.14460 0.14934 0.15437 0.15641 0.16107 0.16297 0.16399 0.16797 0.17142 0.17514 0.17842 0.18132 0.18357 0.18611 0.18914 0.19118 0.19315 0.19716 0.19934 0.20144 0.20354 0.20574 0.20654 0.21061 0.21265 0.21700 0.22060 0.22112 0.22370 0.22671 0.23074 0.23279 0.23463 0.23958 0.23991 0.24156 0.24395 0.24530 0.24884 0.25027 0.25352 0.25654 0.25820 0.26436 0.26669 0.26967 0.27163 0.27588 0.27651 0.28235 0.28673 0.28744 0.29076 0.29745 0.29871 0.30029 0.30392 0.30755 0.30993 0.31260 0.31464 0.32309 0.32767 0.33155 0.33914 0.34106 0.34167 0.35160 0.35265 0.35324 0.35879 0.36238 0.37152 0.37354 0.37870 0.38196 0.38699 0.39321 0.39524 0.39752 0.40545 0.40918 0.41243 0.41710 0.42652 0.42914 0.43163 0.43761 0.44421 0.44944 0.45363 0.45865 0.46878 0.47076 0.47913 0.48636 0.49181 0.50002 0.50194 0.52073 0.52655 0.53015 0.53710 0.54062 0.54480 0.55136 0.55574 0.55933 0.56727 0.57631 0.58247 0.58472 0.58577 0.59096 0.60067 0.60454 0.60780 0.61630 0.62507 0.62839 0.63197 0.63412 0.64150 0.64425 0.65544 0.65731 0.66298 0.66670 0.67254 0.67661 0.68082 0.68754 0.68931 0.69367 0.69869 0.70557 0.70784 0.71359 0.72035 0.72230 0.72474 0.73190 0.73754 0.74136 0.74538 0.74923 0.76188 0.76621 0.76901 0.77389 0.77734 0.78353 0.78614 0.79447 0.79903 0.80022 0.80885 0.81112 0.82249 0.82749 0.83436 0.84193 0.84545 0.85637 0.86319 0.86776 0.87108 0.87817 0.87894 0.89143 0.89708 0.90520 0.91767 0.93585 0.94287 0.95064 0.95382 0.96443 0.97129 0.98039 0.99322 0.99706 1.00563 1.01773 1.02177 1.03108 1.04025 1.05027 1.05906 1.07307 1.07900 1.08453 1.09701 1.11051 1.11695 1.12975 1.13601 1.14587 1.15633 1.16481 1.17144 1.18817 1.19699 1.20694 1.22454 1.22706 1.23496 1.24919 1.26078 1.26480 1.27801 1.28269 1.31059 1.31290 1.32182 1.32731 1.32923 1.34216 1.35569 1.36608 1.38449 1.38858 1.41387 1.42465 1.44532 1.44909 1.46038 1.46803 1.47289 1.48351 1.48883 1.49481 1.50048 1.51613 1.52135 1.52211 1.52551 1.54047 1.54224 1.54643 1.55007 1.55430 1.56307 1.56584 1.57418 1.58471 1.59361 1.60126 1.60489 1.60848 1.61307 1.61671 1.62401 1.63262 1.64258 1.64976 1.65732 1.66236 1.66372 1.66896 1.67008 1.67679 1.68597 1.68928 1.69105 1.70286 1.70768 1.71899 1.73297 1.73823 1.74281 1.74937 1.75817 1.76396 1.76889 1.77505 1.78770 1.79362 1.80418 1.81345 1.82293 1.82612 1.83046 1.84079 1.84316 1.86165 1.86559 1.87430 1.88823 1.89457 1.90288 1.91693 1.92098 1.93236 1.94081 1.94103 1.95784 1.96666 1.96766 1.97703 1.97818 1.98765 2.00343 2.00934 2.01980 2.03632 2.04866 2.05389 2.06070 2.07017 2.07998 2.08220 2.08882 2.11034 2.12413 2.13346 2.13966 2.14354 2.15628 2.16098 2.17370 2.18169 2.22528 2.24894 2.26301 2.27654 2.28478 2.28592 2.29746 2.32122 2.33855 2.34376 2.35358 2.35804 2.38010 2.39339 2.39738 2.41845 2.43638 2.46867 2.47276 2.48000 2.48985 2.49528 2.50260 2.50654 2.51694 2.53285 2.53868 2.53931 2.54093 2.54934 2.56148 2.56342 2.58270 2.59026 2.59450 2.60097 2.60538 2.60786 2.62666 2.62753 2.63510 2.64941 2.67234 2.67695 2.68162 2.69920 2.71185 2.72638 2.72752 2.73738 2.73998 2.74416 2.75461 2.75942 2.76261 2.77337 2.77783 2.79158 2.79176 2.81204 2.81899 2.82567 2.82889 2.83024 2.84953 2.85642 2.87209 2.88282 2.89039 2.90068 2.90472 2.90614 2.91756 2.92623 2.93683 2.95250 2.95688 2.96335 2.97746 2.99005 3.00436 3.02311 3.03023 3.06417 3.07203 3.08959 3.11675 3.12656 3.15260 3.16834 3.17444 3.18037 3.21249 3.23049 3.24541 3.25422 3.29378 3.32774 3.34188 3.35156 3.36294 3.38823 3.41990 3.43457 3.44054 3.55613 3.56791 3.59911 3.61105 3.63500 3.70449 3.79468 3.79839 3.80459 3.80965 3.82897 3.83859 3.84294 3.84670 3.85356 3.85962 3.86434 3.86726 3.99262 4.01010 4.03114 4.04896 4.05694 4.10296 4.13211 4.17458 4.18818 4.20426 4.26124 4.31039 4.31387 4.35487 4.41922 4.80205 4.83796 5.08847 5.14233 5.17371 5.20661 5.21882 5.26168 5.28198 5.40480 5.54221 5.63184 5.68400 5.92121 7.26846 8.00967 13.99007 14.07800 14.10905 17.37960 17.40979 17.53805 23.62902 23.81856 23.83019 23.87531 23.88545 23.94261 23.97214 23.97721 23.98692 23.99373 24.00886 24.02329 24.05706 24.08984 24.18290 35.55088 49.93098 49.94632 49.97410 50.02988 163.40389 189.21053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C C 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 H H H H H H H H -0.211910 -0.235369 -0.101919 -0.088270 0.113589 -0.247295 0.018010 -0.147782 -0.437483 -0.595343 0.003045 1.522719 -0.064885 0.089212 -0.392842 -0.275660 -1.087431 -0.209626 -0.325270 -0.477809 -0.589227 -0.534831 0.181405 0.303776 0.161292 0.160392 0.157173 0.161362 0.162402 0.168978 0.192443 0.190391 0.184415 0.186475 0.179885 0.176250 0.171498 0.170496 0.168657 0.179277 0.163392 0.173372 0.171074 0.168696 0.170419 0.172857 -0.00000 -1.82522872e+00 2.08076614e+00 1.40273416e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6393 5.2888 3.5654 7.8871 -134.0091 -137.3509 -153.3027 15.1331 -2.8059 3.4815 7.5451 4.2033 -11.7484 15.1331 -2.8059 3.4815 -40.8122 58.7725 37.3004 -68.7548 31.5985 -13.1436 0.5107 15.3068 -7.9186 3.5611 -4690.2496 -3372.8359 -1324.1788 179.0993 -10.5188 59.9104 34.5154 -34.1609 -0.9214 -1389.4187 -1116.3033 -879.8722 -4.8578 -12.7252 -11.6470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1681.727925 6.37E-10 7.784E-6 -1.8574827,9.4720604,-7.6145777,-10.411294,2.5424046,2.4428847 C01 [X(C15H24N1O4P1S1)] -2.1738778 -1.2510876 -1.8269498 -0.000014188 -0.000009091 0.000005910 -0.000023740 0.000026528 -0.000031927 -0.000005700 -0.000000883 -0.000017102 0.000028957 0.000000256 0.000003443 0.000014474 -0.000016280 0.000009652 0.000008581 -0.000004991 0.000008757 0.000008291 -0.000012224 0.000022627 -0.000004271 0.000001345 -0.000012557 0.000003344 -0.000000096 0.000000269 0.000003741 0.000003615 0.000003102 0.000019985 -0.000011206 0.000007200 0.000000917 0.000003807 0.000000993 -0.000009883 0.000001937 0.000015693 -0.000003304 0.000022578 0.000004083 -0.000009244 0.000007770 -0.000003328 0.000000240 -0.000001754 0.000002250 -0.000020722 0.000001838 -0.000022779 0.000004539 -0.000002231 0.000002170 -0.000004036 -0.000002196 0.000000845 0.000000583 -0.000006179 -0.000001291 0.000000192 -0.000003203 0.000002628 -0.000000950 0.000001057 0.000000396 0.000000353 0.000003771 -0.000000806 0.000001006 0.000000837 -0.000000610 0.000001148 0.000003064 -0.000001810 0.000002084 0.000001359 -0.000000333 0.000001138 0.000002711 -0.000001561 0.000000095 0.000001726 -0.000000886 -0.000000045 0.000001319 -0.000001413 0.000000532 0.000001237 -0.000002442 0.000000619 -0.000001121 -0.000001922 -0.000001692 0.000002622 -0.000000755 0.000001994 -0.000003559 0.000001575 -0.000000067 -0.000000513 0.000000435 -0.000000787 -0.000002599 0.000001049 -0.000001919 -0.000000922 0.000000593 -0.000001422 -0.000002358 0.000000303 0.000002146 0.000000265 0.000000918 -0.000000417 -0.000002240 0.000001188 0.000001161 0.000001057 0.000000920 0.000000379 -0.000002531 0.000002269 0.000001811 -0.000001443 0.000001337 0.000000043 -0.000001352 0.000001772 -0.000001764 -0.000000810 0.000000540 -0.000001753 -0.000001234 -0.000000405 -0.000002448 0.000000314 -0.000000991 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9737,1.6371,-.406;1.5795,.4249,.2319;.5427,1.0509,1.3495;.5681,-.1182,-.9026;-2.5204,-1.0218,-.2667;-1.1852,-1.2055,1.5428;2.0895,-.8737,1.1222;3.1792,-1.7719,.6609;3.6528,-2.5962,1.855;2.7447,-2.6632,-.5056;-.6435,1.7018,1.0232;-1.799,.9676,.7255;.4825,.3053,-2.2987;-2.5946,-2.4878,-.4256;-.6508,3.0908,1.0137;-2.9698,1.6657,.4082;-1.7847,-.5234,.7277;-1.8295,3.7688,.712;-2.9904,3.0565,.4103;-1.339,-2.9699,-1.1334;-3.8694,-2.7435,-1.2044;-.6253,1.3168,-2.4925;3.9954,-1.1243,.3326;1.2988,-1.3858,1.512;4.4753,-3.2511,1.557;2.8389,-3.2236,2.2336;3.9986,-1.9508,2.666;3.5665,-3.3207,-.8025;1.894,-3.2862,-.2125;2.4513,-2.07,-1.3751;1.452,.7011,-2.6052;.2884,-.6164,-2.8475;-2.6628,-2.917,.5751;.267,3.6206,1.2354;-3.8649,1.1067,.1666;-1.8368,4.8524,.7076;-3.9075,3.5823,.1734;-1.4001,-4.0518,-1.2765;-1.2493,-2.4937,-2.1134;-.4449,-2.748,-.5507;-4.7373,-2.3504,-.6702;-4.0028,-3.8197,-1.338;-3.8185,-2.2756,-2.1914;-1.5891,.9019,-2.194;-.6748,1.589,-3.551;-.4366,2.2213,-1.9094; Gaussian 16 GINC-HAMILTON33 ALCAMI Optimization Isofenphos CONF59 water EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9737,1.6371,-.406;1.5795,.4249,.2319;.5427,1.0509,1.3495;.5681,-.1182,-.9026;-2.5204,-1.0218,-.2667;-1.1852,-1.2055,1.5428;2.0895,-.8737,1.1222;3.1792,-1.7719,.6609;3.6528,-2.5962,1.855;2.7447,-2.6632,-.5056;-.6435,1.7018,1.0232;-1.799,.9676,.7255;.4825,.3053,-2.2987;-2.5946,-2.4878,-.4256;-.6508,3.0908,1.0137;-2.9698,1.6657,.4082;-1.7847,-.5234,.7277;-1.8295,3.7688,.712;-2.9904,3.0565,.4103;-1.339,-2.9699,-1.1334;-3.8694,-2.7435,-1.2044;-.6253,1.3168,-2.4925;3.9954,-1.1243,.3326;1.2988,-1.3858,1.512;4.4753,-3.2511,1.557;2.8389,-3.2236,2.2336;3.9986,-1.9508,2.666;3.5665,-3.3207,-.8025;1.894,-3.2862,-.2125;2.4513,-2.07,-1.3751;1.452,.7011,-2.6052;.2884,-.6164,-2.8475;-2.6628,-2.917,.5751;.267,3.6206,1.2354;-3.8649,1.1067,.1666;-1.8368,4.8524,.7076;-3.9075,3.5823,.1734;-1.4001,-4.0518,-1.2765;-1.2493,-2.4937,-2.1134;-.4449,-2.748,-.5507;-4.7373,-2.3504,-.6702;-4.0028,-3.8197,-1.338;-3.8185,-2.2756,-2.1914;-1.5891,.9019,-2.194;-.6748,1.589,-3.551;-.4366,2.2213,-1.9094; Optimization Isofenphos CONF59 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 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 12 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 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 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 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 0 0 1 1 1 1 1 1 1 1 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9545 1.648 1.614 1.655 1.3919 1.4614 1.4765 1.3336 1.2202 1.4857 1.0195 1.5262 1.531 1.0924 1.0928 1.0952 1.0926 1.0936 1.0944 1.0927 1.401 1.389 1.3996 1.4911 1.5126 1.0911 1.0902 1.5198 1.5155 1.091 1.3929 1.0827 1.391 1.0826 1.3951 1.0836 1.0833 1.093 1.0933 1.0901 1.0923 1.0926 1.0934 1.091 1.0941 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.7539 115.2322 116.2565 102.1384 97.3003 107.8929 123.6984 127.6387 118.6217 122.2355 111.15 112.5739 108.1294 112.3552 106.43 111.7042 108.8761 109.16 110.1121 110.4458 111.097 108.0707 108.5497 108.483 110.0915 110.3644 111.4996 108.3373 108.1886 108.267 120.5032 118.2773 121.2169 118.471 121.0556 120.4688 111.0433 108.7543 104.2641 111.8487 111.7462 108.8689 108.8816 105.3713 107.159 113.7087 110.73 110.6334 119.5176 118.9158 121.5652 120.7171 118.9943 120.2874 124.0727 111.5494 124.3751 120.165 119.5587 120.2753 119.9028 119.8414 120.2553 109.1991 110.3067 111.353 108.5611 108.5048 108.854 110.873 109.3728 110.6426 108.4943 108.9311 108.4659 110.9522 108.8763 111.0227 108.6218 108.7477 108.5573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 37 90.0214 -35.9858 -146.1302 -7.5797 118.7677 -139.3429 -50.2038 172.8623 -173.6841 49.382 81.0008 -55.9331 81.5017 -99.082 -98.1472 25.3392 141.3615 -79.9471 157.7264 39.8629 -1.7032 178.8751 164.3944 -71.8668 47.5566 -59.2107 64.528 -176.0486 -178.4783 62.2429 -58.1865 57.3914 -61.8874 177.6832 -63.2338 177.4874 57.058 -178.9369 -59.3921 60.9763 -57.2137 62.3311 -177.3005 63.2456 -177.2096 -56.8411 179.7501 -1.0212 0.3512 179.5799 -178.9637 1.4684 0.4482 -179.1197 -1.05 179.3613 179.7166 0.1279 -141.063 39.5173 38.1504 -141.2693 -59.0469 -178.5378 62.0079 179.2577 59.7668 -59.6876 56.9095 -62.5814 177.9643 -178.5727 -59.3466 61.6267 -61.4326 57.7935 178.7669 63.8575 -176.9165 -55.9431 -58.9666 -178.567 62.0103 -178.1287 62.271 -57.1517 56.5298 -63.0705 177.5068 -0.5631 179.8028 178.993 -0.6411 0.9467 -179.3065 -179.4699 0.2768 -0.1267 -179.8724 179.5048 -0.2409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00230 0.00265 0.00284 0.00316 0.00357 0.00369 0.00529 0.00584 0.00741 0.01017 0.01086 0.01354 0.01766 0.01787 0.01866 0.02146 0.02378 0.02485 0.02763 0.02852 0.03138 0.03532 0.03700 0.04028 0.04297 0.04310 0.04338 0.04346 0.04411 0.04433 0.04442 0.04480 0.04502 0.04542 0.04616 0.05031 0.05484 0.05765 0.06010 0.06812 0.06990 0.08345 0.09512 0.09796 0.10571 0.10703 0.11319 0.12090 0.12096 0.12190 0.12199 0.12290 0.12354 0.12408 0.12411 0.12560 0.12596 0.13048 0.13279 0.13417 0.13663 0.14068 0.14533 0.14539 0.14695 0.14851 0.15195 0.16037 0.16508 0.17375 0.18193 0.18543 0.18916 0.19023 0.19130 0.19397 0.19764 0.20539 0.21417 0.22088 0.22632 0.23604 0.24794 0.25928 0.26336 0.27072 0.27776 0.28321 0.28852 0.29513 0.29717 0.31138 0.31817 0.32273 0.33026 0.33146 0.33281 0.33380 0.33392 0.33509 0.33536 0.33586 0.33611 0.33647 0.33827 0.33951 0.34079 0.34097 0.34200 0.34463 0.34488 0.34662 0.34819 0.35021 0.35841 0.35959 0.36106 0.36194 0.37206 0.39053 0.39438 0.40764 0.43089 0.43613 0.45183 0.46388 0.47968 0.50845 0.53229 0.74308 0.78658 Angle between quadratic step and forces= 75.35 degrees. 1 2 0.00054575 0.00000023 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.69349 3.11418 3.04994 3.12748 2.63025 2.76165 2.79017 2.52017 2.30588 2.80758 1.92659 2.88417 2.89315 2.06436 2.06515 2.06966 2.06471 2.06653 2.06818 2.06485 2.64758 2.62481 2.64484 2.81772 2.85843 2.06195 2.06018 2.87198 2.86394 2.06170 2.63228 2.04593 2.62859 2.04577 2.63629 2.04777 2.04713 2.06544 2.06599 2.05991 2.06421 2.06476 2.06629 2.06174 2.06749 2.06458 2.02029 2.01118 2.02906 1.78265 1.69821 1.88309 2.15894 2.22772 2.07034 2.13341 1.93993 1.96479 1.88721 1.96097 1.85755 1.94961 1.90025 1.90520 1.92182 1.92764 1.93901 1.88619 1.89455 1.89339 1.92146 1.92622 1.94603 1.89084 1.88825 1.88962 2.10318 2.06433 2.11563 2.06771 2.11282 2.10258 1.93807 1.89812 1.81975 1.95213 1.95034 1.90012 1.90034 1.83908 1.87028 1.98459 1.93260 1.93092 2.08598 2.07547 2.12171 2.10691 2.07684 2.09941 2.16548 1.94690 2.17076 2.09728 2.08669 2.09920 2.09270 2.09163 2.09885 1.90588 1.92521 1.94348 1.89475 1.89377 1.89986 1.93510 1.90892 1.93108 1.89358 1.90121 1.89309 1.93648 1.90025 1.93771 1.89581 1.89801 1.89468 1.57117 -0.62807 -2.55045 -0.13229 2.07289 -2.43199 -0.87622 3.01702 -3.03136 0.86188 1.41373 -0.97622 1.42247 -1.72931 -1.71299 0.44225 2.46722 -1.39534 2.75285 0.69574 -0.02973 3.12196 2.86922 -1.25431 0.83002 -1.03342 1.12623 -3.07263 -3.11503 1.08634 -1.01555 1.00167 -1.08014 3.10116 -1.10364 3.09774 0.99585 -3.12304 -1.03659 1.06424 -0.99857 1.08788 -3.09448 1.10384 -3.09289 -0.99206 3.13723 -0.01782 0.00613 3.13426 -3.12351 0.02563 0.00782 -3.12623 -0.01833 3.13045 3.13665 0.00223 -2.46201 0.68971 0.66585 -2.46561 -1.03056 -3.11607 1.08224 3.12864 1.04313 -1.04174 0.99326 -1.09225 3.10606 -3.11668 -1.03579 1.07559 -1.07220 1.00869 3.12007 1.11452 -3.08777 -0.97639 -1.02916 -3.11658 1.08228 -3.10893 1.08683 -0.99749 0.98663 -1.10079 3.09808 -0.00983 3.13815 3.12402 -0.01119 0.01652 -3.12949 -3.13234 0.00483 -0.00221 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0.00147 0.00138 -0.00025 -0.00026 -0.00027 0.00030 0.00033 0.00062 0.00063 0.00067 0.00029 0.00029 0.00033 0.00011 0.00011 0.00012 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 0.00028 0.00028 0.00029 0.00027 0.00027 0.00028 0.00025 0.00026 0.00026 0.00001 0.00011 0.00002 0.00012 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00010 -0.00010 0.00002 0.00005 0.00012 0.00015 -0.00006 -0.00002 0.00000 -0.00015 -0.00011 -0.00009 -0.00007 -0.00002 -0.00000 -0.00028 -0.00026 -0.00028 -0.00024 -0.00022 -0.00024 -0.00029 -0.00028 -0.00029 -0.00016 -0.00017 -0.00016 -0.00019 -0.00020 -0.00019 -0.00013 -0.00014 -0.00013 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00008 -0.00007 -0.00008 0.00011 -0.00007 -0.00003 -0.00009 -0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 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0.00033 0.00062 0.00063 0.00067 0.00029 0.00029 0.00033 0.00011 0.00011 0.00012 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 0.00028 0.00028 0.00029 0.00027 0.00027 0.00028 0.00025 0.00026 0.00026 0.00001 0.00011 0.00002 0.00012 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00010 -0.00010 0.00002 0.00005 0.00012 0.00015 -0.00006 -0.00002 0.00000 -0.00015 -0.00011 -0.00009 -0.00007 -0.00002 -0.00000 -0.00028 -0.00026 -0.00028 -0.00024 -0.00022 -0.00024 -0.00029 -0.00028 -0.00029 -0.00016 -0.00017 -0.00016 -0.00019 -0.00020 -0.00019 -0.00013 -0.00014 -0.00013 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 3.69341 3.11411 3.04986 3.12759 2.63017 2.76163 2.79008 2.52012 2.30590 2.80760 1.92660 2.88419 2.89313 2.06436 2.06514 2.06967 2.06471 2.06653 2.06818 2.06485 2.64758 2.62482 2.64484 2.81772 2.85843 2.06196 2.06017 2.87200 2.86394 2.06170 2.63227 2.04593 2.62858 2.04577 2.63630 2.04777 2.04713 2.06543 2.06599 2.05992 2.06421 2.06476 2.06629 2.06174 2.06749 2.06457 2.02027 2.01119 2.02906 1.78279 1.69816 1.88301 2.15907 2.22769 2.07036 2.13328 1.93986 1.96475 1.88717 1.96104 1.85754 1.94960 1.90024 1.90521 1.92182 1.92765 1.93900 1.88619 1.89456 1.89338 1.92145 1.92623 1.94606 1.89084 1.88823 1.88961 2.10317 2.06436 2.11562 2.06773 2.11282 2.10256 1.93826 1.89808 1.81968 1.95213 1.95028 1.90009 1.90035 1.83910 1.87030 1.98459 1.93256 1.93090 2.08598 2.07545 2.12173 2.10691 2.07684 2.09942 2.16548 1.94695 2.17071 2.09728 2.08669 2.09920 2.09269 2.09163 2.09885 1.90590 1.92522 1.94345 1.89475 1.89377 1.89986 1.93511 1.90891 1.93107 1.89359 1.90121 1.89308 1.93650 1.90019 1.93777 1.89580 1.89802 1.89467 1.57112 -0.62822 -2.55054 -0.13292 2.07234 -2.43257 -0.87643 3.01713 -3.03151 0.86204 1.41347 -0.97616 1.42238 -1.72941 -1.71162 0.44372 2.46861 -1.39559 2.75258 0.69546 -0.02942 3.12229 2.86985 -1.25368 0.83069 -1.03313 1.12652 -3.07230 -3.11492 1.08645 -1.01543 1.00173 -1.08008 3.10122 -1.10357 3.09780 0.99592 -3.12276 -1.03630 1.06453 -0.99830 1.08816 -3.09420 1.10410 -3.09263 -0.99180 3.13724 -0.01772 0.00615 3.13438 -3.12351 0.02562 0.00781 -3.12625 -0.01833 3.13044 3.13654 0.00213 -2.46199 0.68975 0.66597 -2.46547 -1.03062 -3.11609 1.08225 3.12849 1.04302 -1.04183 0.99319 -1.09228 3.10606 -3.11696 -1.03606 1.07531 -1.07244 1.00846 3.11983 1.11423 -3.08805 -0.97668 -1.02932 -3.11675 1.08212 -3.10913 1.08663 -0.99768 0.98651 -1.10092 3.09795 -0.00983 3.13814 3.12402 -0.01119 0.01651 -3.12951 -3.13236 0.00481 -0.00219 -3.13934 3.13297 -0.00418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002818 0.000546 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.594352e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 644 A 644 1012 666 92 92 2400.3499071445 46 46 46 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 -0.0610586078 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.954512 0.000000 3.055308 1.647952 0.000000 3.019013 1.613960 2.537549 0.000000 6.105273 4.376165 4.036223 3.280212 0.000000 5.401363 3.467036 2.848584 3.199425 2.256289 0.000000 3.069383 1.654990 2.479489 2.642950 4.816877 3.318249 0.000000 3.578004 2.751257 3.923474 3.463770 5.823196 4.488585 1.485709 0.000000 4.847025 4.007462 4.819611 4.822868 6.714824 5.043596 2.438830 1.526238 0.000000 4.307541 3.381999 4.699395 3.372303 5.520216 4.665322 2.506299 1.530989 2.530135 0.000000 3.889806 2.682957 1.391867 2.913567 3.550347 3.002657 3.756578 5.177984 6.133694 5.733262 0.000000 4.950427 3.457177 2.424839 3.071228 2.337223 2.401410 4.320580 5.682580 6.610393 5.944991 1.401038 0.000000 3.400250 2.760675 3.724071 1.461404 3.861071 4.452067 3.959112 4.510680 5.976767 4.140568 3.775332 3.845737 0.000000 6.929730 5.132184 5.051386 3.980620 1.476496 2.739625 5.190570 5.918655 6.651536 5.342765 4.843484 3.728010 4.558345 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8.405077 6.246979 6.860301 7.814380 2.494355 4.293768 0.000000 7.174233 6.330821 5.253157 5.906083 4.828610 5.675286 7.531213 8.895351 9.907496 9.149791 3.861611 3.404048 6.010185 6.239339 3.399088 2.146626 4.655161 2.154680 1.083295 7.157996 6.474261 4.797153 9.199578 7.319746 10.903248 9.801985 9.966665 10.220799 8.999051 8.647600 6.689326 6.660448 6.629661 4.307586 2.476030 2.487208 0.000000 7.228491 5.585148 6.058699 4.414403 3.384655 4.012022 5.294480 5.470068 6.120197 4.438648 6.242230 5.418617 4.855223 2.144033 7.538088 6.163729 4.076076 8.080897 7.476781 1.092982 2.795387 5.558889 6.345921 4.708215 6.571929 5.565626 7.007397 5.042486 3.545286 4.332469 5.699980 4.137719 2.512066 8.243456 5.896408 9.133041 8.165123 0.000000 6.149216 4.692654 5.269487 3.226832 2.681905 3.877055 4.923562 5.275423 6.307883 4.308815 5.273346 4.510245 3.296706 2.158303 6.428353 5.159364 3.498688 6.894879 6.340776 1.093277 2.784453 3.879915 5.946876 4.567693 6.842302 6.011920 7.118866 5.059157 3.757905 3.797284 4.212618 2.535334 3.066727 7.134340 5.000239 7.891070 7.015259 1.774992 0.000000 5.562069 3.844184 4.360901 2.840051 2.714421 2.703717 3.568595 3.944018 4.754121 3.191058 4.724117 4.155407 3.638404 2.168965 6.048180 5.174407 2.894484 6.780870 6.410523 1.090060 3.486271 4.508425 4.809676 3.025016 5.376273 4.331555 5.543254 4.059970 2.423760 3.086652 4.440217 3.218174 2.492951 6.652490 5.202764 7.828562 7.251632 1.771754 1.775873 0.000000 8.684986 6.958274 6.597463 5.760540 2.615810 4.338794 7.210964 8.048463 8.765266 7.490300 6.003966 4.646594 6.078762 2.160949 7.010115 4.518392 3.742937 6.914540 5.783911 3.485161 1.092331 5.803333 8.875153 6.490474 9.520665 8.160456 9.359785 8.361362 6.712580 7.228504 7.166863 5.745037 2.484978 8.020426 3.662369 7.886213 6.049631 3.794623 3.777457 4.312370 0.000000 8.905960 7.186290 7.183796 5.897766 3.342649 4.803312 7.200518 7.731142 8.384518 6.896281 6.880953 5.659763 6.168981 2.142251 8.032496 5.848532 4.477991 8.155443 7.166808 2.803470 1.092625 6.254955 8.603889 6.492533 8.976774 7.740853 9.140426 7.604644 6.026872 6.687148 7.197094 5.563622 2.504045 8.956080 5.152862 9.169600 7.555360 2.613756 3.152903 3.798261 1.773190 0.000000 8.039350 6.504125 6.528721 5.055495 2.638476 4.692934 6.917367 7.573519 8.502732 6.787330 6.019537 4.806811 5.017158 2.158896 7.007538 4.797079 3.965829 6.994382 5.990484 2.783759 1.093432 4.815973 8.291762 6.379152 9.153675 8.049906 9.209094 7.586871 6.129443 6.326096 6.067208 4.477794 3.065995 7.949837 4.123380 7.946098 6.317913 3.136974 2.579619 3.781023 1.778701 1.773767 0.000000 4.955452 4.019007 4.138041 2.713247 2.877906 4.309044 5.261345 6.167421 7.490529 5.860226 3.447405 2.927803 2.158381 3.953256 3.995129 3.043210 3.256738 4.089264 3.659006 4.022255 4.412216 1.091025 6.455652 5.225665 8.251950 7.498744 7.935985 6.807879 5.796431 5.082111 3.075403 2.501530 4.837836 4.753656 3.285331 4.907861 4.261953 5.041469 3.413534 4.163053 4.776044 5.371378 3.881617 0.000000 4.817176 4.554955 5.078136 3.387262 4.583600 5.832413 5.961985 6.624972 8.091281 6.248904 4.575767 4.465318 2.134433 5.483989 4.805510 4.576961 4.899212 4.925323 4.817454 5.202904 5.872159 1.094067 6.652450 6.195046 8.720254 8.304829 8.545317 7.046182 6.443013 5.281651 2.491285 2.507341 6.425036 5.284361 4.922390 5.489613 5.319318 6.125181 4.366415 5.278650 6.349970 6.725067 5.164003 1.774721 0.000000 3.772456 3.446281 3.598575 2.737909 4.190312 4.921530 5.015034 5.968820 7.355380 5.995781 2.985501 3.220423 2.160396 5.388379 3.057242 3.478155 4.038052 3.347732 3.549791 5.325949 6.077031 1.092527 5.988460 5.265795 8.129588 7.585587 7.616544 6.925590 6.216430 5.200077 2.522321 3.075455 6.126283 3.513275 4.159995 3.966374 4.270586 6.378132 4.788916 5.151683 6.397862 7.038310 5.633783 1.774868 1.775222 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2864,-2.4111,.9628;1.3987,-.9383,.0339;.3186,-1.3744,-1.1318;.5129,.032,.9714;-2.0747,1.7185,-.1331;-.5985,1.2453,-1.7725;2.3617,.0139,-.9172;3.633,.6012,-.421;4.4401,1.0744,-1.6268;3.3988,1.7329,.5831;-1.0347,-1.591,-.8887;-1.9255,-.5121,-.8148;.1804,-.1505,2.3827;-1.7025,3.1473,-.1387;-1.4744,-2.8995,-.735;-3.2781,-.7791,-.5737;-1.448,.8917,-.9712;-2.827,-3.1473,-.5124;-3.7301,-2.087,-.4329;-.4249,3.3259,.6647;-2.8964,3.8757,.4451;-1.1994,-.7493,2.5426;4.1758,-.2087,.0718;1.8061,.6797,-1.4533;5.3968,1.489,-1.2994;3.8974,1.8576,-2.1669;4.6363,.2503,-2.3168;4.3558,2.1499,.9091;2.8126,2.5347,.1234;2.862,1.3796,1.4668;.9486,-.7711,2.8467;.2363,.8535,2.8039;-1.5477,3.4354,-1.1795;-.7515,-3.704,-.7847;-3.9721,.0489,-.5046;-3.1712,-4.1681,-.3955;-4.7819,-2.2779,-.2578;-.1585,4.3857,.6853;-.5723,2.9841,1.6927;.4023,2.7696,.2237;-3.7943,3.6896,-.1485;-2.6994,4.9504,.4479;-3.0786,3.5543,1.4742;-1.957,-.1112,2.0852;-1.4219,-.8461,3.6094;-1.2521,-1.7401,2.0851; 0.2947645 0.2278270 0.1640599 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= 644 RedAO= T EigKep= 1.03D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.52D-07 NBFU= 643 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= 657 657 657 657 657 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.72792500203 -1681.72792500197 0.000000000068 -1681.72792500 2 1.676622036922e+03 -8.757996068900e+03 2.999344803727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14220 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.07D-14 1.00D-09 XBig12= 2.48D+02 6.10D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.07D-14 1.00D-09 XBig12= 3.65D+01 1.09D+00. 138 vectors produced by pass 2 Test12= 5.07D-14 1.00D-09 XBig12= 3.35D-01 4.72D-02. 138 vectors produced by pass 3 Test12= 5.07D-14 1.00D-09 XBig12= 1.51D-03 2.96D-03. 138 vectors produced by pass 4 Test12= 5.07D-14 1.00D-09 XBig12= 4.45D-06 1.79D-04. 113 vectors produced by pass 5 Test12= 5.07D-14 1.00D-09 XBig12= 7.61D-09 6.95D-06. 41 vectors produced by pass 6 Test12= 5.07D-14 1.00D-09 XBig12= 1.22D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 5.07D-14 1.00D-09 XBig12= 1.61D-14 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 847 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.665 5.601 378.774 -15.113 -7.107 289.193 373.361 -4.490 386.429 -16.022 -15.931 297.793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98278.900S 2024-09-17T18:12:02.000 -88.80998 -77.19662 -19.17418 -19.17096 -19.15460 -19.12397 -14.32277 -10.32033 -10.25800 -10.23342 -10.22689 -10.21033 -10.20374 -10.19126 -10.18905 -10.18609 -10.18304 -10.15797 -10.15587 -10.15554 -10.15429 -10.15226 -7.89800 -6.67759 -5.86244 -5.85482 -5.85435 -4.84051 -4.83930 -4.83738 -1.11794 -1.09326 -1.04570 -1.03076 -0.92210 -0.87523 -0.80658 -0.78929 -0.77214 -0.75888 -0.75554 -0.72612 -0.69301 -0.68496 -0.67116 -0.64998 -0.63341 -0.62201 -0.59508 -0.57516 -0.56032 -0.54780 -0.53215 -0.52283 -0.50099 -0.49277 -0.48309 -0.47623 -0.47392 -0.46724 -0.45933 -0.44766 -0.44179 -0.44008 -0.42621 -0.42107 -0.41778 -0.40978 -0.39985 -0.39518 -0.38840 -0.38613 -0.38267 -0.38216 -0.37550 -0.37060 -0.36658 -0.36556 -0.35909 -0.35056 -0.34468 -0.34000 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C C 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 H H H H H H H H -0.211910 -0.235369 -0.101919 -0.088270 0.113589 -0.247295 0.018010 -0.147782 -0.437483 -0.595343 0.003045 1.522719 -0.064885 0.089212 -0.392842 -0.275660 -1.087431 -0.209626 -0.325270 -0.477809 -0.589227 -0.534831 0.181405 0.303776 0.161292 0.160392 0.157173 0.161362 0.162402 0.168978 0.192443 0.190391 0.184415 0.186475 0.179885 0.176250 0.171498 0.170496 0.168657 0.179277 0.163392 0.173372 0.171074 0.168696 0.170419 0.172857 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S P O O O O N C C C C C C C C C C C C C C C -0.211910 -0.235369 -0.101919 -0.088270 0.113589 -0.247295 0.321786 0.033623 0.041373 -0.102601 0.003045 1.522719 0.317949 0.273628 -0.206367 -0.095775 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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 Isofenphos CONF59 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 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 12 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 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 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 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 0 0 1 1 1 1 1 1 1 1 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 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 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 666 A 644 A 644 1012 666 92 92 2400.3499071445 46 46 46 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 -0.0610586078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.954512 0.000000 3.055308 1.647952 0.000000 3.019013 1.613960 2.537549 0.000000 6.105273 4.376165 4.036223 3.280212 0.000000 5.401363 3.467036 2.848584 3.199425 2.256289 0.000000 3.069383 1.654990 2.479489 2.642950 4.816877 3.318249 0.000000 3.578004 2.751257 3.923474 3.463770 5.823196 4.488585 1.485709 0.000000 4.847025 4.007462 4.819611 4.822868 6.714824 5.043596 2.438830 1.526238 0.000000 4.307541 3.381999 4.699395 3.372303 5.520216 4.665322 2.506299 1.530989 2.530135 0.000000 3.889806 2.682957 1.391867 2.913567 3.550347 3.002657 3.756578 5.177984 6.133694 5.733262 0.000000 4.950427 3.457177 2.424839 3.071228 2.337223 2.401410 4.320580 5.682580 6.610393 5.944991 1.401038 0.000000 3.400250 2.760675 3.724071 1.461404 3.861071 4.452067 3.959112 4.510680 5.976767 4.140568 3.775332 3.845737 0.000000 6.929730 5.132184 5.051386 3.980620 1.476496 2.739625 5.190570 5.918655 6.651536 5.342765 4.843484 3.728010 4.558345 0.000000 4.155140 3.562587 2.387117 3.931268 4.695553 4.361578 4.820500 6.199942 7.181164 6.851667 1.388988 2.430918 4.473818 6.080375 0.000000 5.999049 4.718736 3.688070 4.173329 2.807092 3.565862 5.705617 7.049230 8.007161 7.226980 2.406516 1.399591 4.593081 4.252940 2.788459 0.000000 5.347497 3.530317 2.877875 2.891003 1.333616 1.220218 3.909956 5.119021 5.927348 5.159007 2.518246 1.491073 3.871234 2.417653 3.798695 2.509692 0.000000 5.372612 4.799347 3.663510 4.843974 4.938144 5.084205 6.089291 7.469309 8.477913 7.986047 2.403347 2.801458 5.138674 6.405108 1.392944 2.411611 4.292525 0.000000 6.184794 5.276484 4.169889 4.946214 4.160714 4.765057 6.462073 7.838470 8.841486 8.151398 2.778320 2.425401 5.193179 5.620934 2.416491 1.390989 3.790821 1.395064 0.000000 6.352441 4.680460 5.086533 3.438469 2.437652 3.209202 4.608346 5.006958 5.829961 4.143068 5.192320 4.378487 3.924696 1.519788 6.466523 5.150208 3.106097 7.004083 6.436453 0.000000 8.164205 6.464639 6.355026 5.164722 2.379742 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4.347974 4.932081 4.963514 6.310496 4.554544 2.705421 2.167194 1.095219 2.797579 6.152409 6.430422 6.208671 6.093952 7.316928 7.808854 5.562088 8.544238 8.760463 5.371819 7.553247 7.413026 3.059220 2.504092 1.770963 0.000000 4.833263 4.173835 4.763010 5.278423 7.208458 5.356258 2.681099 2.173393 1.092595 3.484073 6.131015 6.774528 6.488484 7.301868 7.054360 8.169154 6.264297 8.396391 8.888648 6.630572 8.804176 7.659491 2.475448 2.990008 1.774188 1.775384 0.000000 5.008819 4.364366 5.734539 4.388280 6.528657 5.705604 3.445881 2.165658 2.755822 1.093563 6.803159 7.036522 4.989727 6.228599 7.886111 8.309817 6.229156 9.037280 9.226763 4.929233 7.469100 6.475652 2.509282 3.774038 2.529426 3.123608 3.754114 0.000000 5.044051 3.750858 4.803781 3.502992 4.961630 4.110024 2.764103 2.169762 2.800751 1.094432 5.731185 5.710752 4.386721 4.564021 6.974628 6.968705 4.695756 8.030769 8.029672 3.376460 5.873206 5.721309 3.063848 2.634370 3.129812 2.623067 3.807704 1.773902 0.000000 3.867146 3.093079 4.561372 2.753113 5.200537 4.741950 2.792626 2.182671 3.486236 1.092672 5.436583 5.630673 3.220433 5.151429 6.477879 6.820839 4.975734 7.534841 7.686441 3.903208 6.358737 4.710070 2.488935 3.183040 3.753521 3.808415 4.328810 1.770814 1.772395 0.000000 2.833415 2.853400 4.073000 2.086057 4.921144 5.272252 4.096342 4.445983 5.967299 4.171051 4.307959 4.662002 1.091137 5.594201 4.819680 5.437288 4.804684 5.584280 5.863208 4.840755 6.491899 2.169576 4.293161 4.618443 6.487250 6.382906 6.426752 4.888305 4.671092 3.192296 0.000000 4.272011 3.497719 4.523248 2.027152 3.835983 4.668385 4.366775 4.690530 6.111611 3.963196 4.607121 4.430938 1.090198 4.204701 5.434583 5.140426 4.133918 6.032152 5.903806 3.335561 4.950908 2.167596 4.910440 4.540706 6.623554 6.254646 6.778248 4.716047 4.080303 2.993151 1.774408 0.000000 7.312483 5.411392 5.159412 4.522790 2.078657 2.459496 5.201808 5.953824 6.451950 5.520237 5.060872 3.982343 5.341798 1.091003 6.350937 4.595996 2.554145 6.738989 5.984777 2.161910 2.156950 5.611365 6.899573 4.349321 7.213050 5.754434 7.048410 6.392587 4.639043 5.538456 6.335371 5.071153 0.000000 3.735573 3.597519 2.586999 4.317392 5.619420 5.049223 4.851037 6.155546 7.106011 6.975391 2.134405 3.400991 4.850495 6.946997 1.082660 3.870775 4.651920 2.165944 3.407339 7.185109 7.972696 4.472226 6.101609 5.119072 8.064343 7.379340 6.856533 7.951181 7.242095 6.630919 4.967751 5.884158 7.194478 0.000000 6.882934 5.487253 4.563913 4.721683 2.554526 3.797424 6.347363 7.625633 8.548483 7.638711 3.386051 2.144689 5.061585 3.858083 3.871000 1.082576 2.701679 3.395159 2.150752 4.968763 4.086999 4.196453 8.172399 5.889443 9.512194 8.244069 8.799402 8.704394 7.252981 7.236178 6.009759 5.413325 4.219261 4.953221 0.000000 5.892249 5.612484 4.530554 5.751736 5.993579 6.149833 6.955232 8.309319 9.323783 8.885154 3.383766 3.885082 5.923931 7.465777 2.145648 3.395425 5.376150 1.083631 2.155170 8.051478 8.092290 4.920230 8.359145 7.028077 10.306841 9.455866 9.174472 9.913404 9.000158 8.405077 6.246979 6.860301 7.814380 2.494355 4.293768 0.000000 7.174233 6.330821 5.253157 5.906083 4.828610 5.675286 7.531213 8.895351 9.907496 9.149791 3.861611 3.404048 6.010185 6.239339 3.399088 2.146626 4.655161 2.154680 1.083295 7.157996 6.474261 4.797153 9.199578 7.319746 10.903248 9.801985 9.966665 10.220799 8.999051 8.647600 6.689326 6.660448 6.629661 4.307586 2.476030 2.487208 0.000000 7.228491 5.585148 6.058699 4.414403 3.384655 4.012022 5.294480 5.470068 6.120197 4.438648 6.242230 5.418617 4.855223 2.144033 7.538088 6.163729 4.076076 8.080897 7.476781 1.092982 2.795387 5.558889 6.345921 4.708215 6.571929 5.565626 7.007397 5.042486 3.545286 4.332469 5.699980 4.137719 2.512066 8.243456 5.896408 9.133041 8.165123 0.000000 6.149216 4.692654 5.269487 3.226832 2.681905 3.877055 4.923562 5.275423 6.307883 4.308815 5.273346 4.510245 3.296706 2.158303 6.428353 5.159364 3.498688 6.894879 6.340776 1.093277 2.784453 3.879915 5.946876 4.567693 6.842302 6.011920 7.118866 5.059157 3.757905 3.797284 4.212618 2.535334 3.066727 7.134340 5.000239 7.891070 7.015259 1.774992 0.000000 5.562069 3.844184 4.360901 2.840051 2.714421 2.703717 3.568595 3.944018 4.754121 3.191058 4.724117 4.155407 3.638404 2.168965 6.048180 5.174407 2.894484 6.780870 6.410523 1.090060 3.486271 4.508425 4.809676 3.025016 5.376273 4.331555 5.543254 4.059970 2.423760 3.086652 4.440217 3.218174 2.492951 6.652490 5.202764 7.828562 7.251632 1.771754 1.775873 0.000000 8.684986 6.958274 6.597463 5.760540 2.615810 4.338794 7.210964 8.048463 8.765266 7.490300 6.003966 4.646594 6.078762 2.160949 7.010115 4.518392 3.742937 6.914540 5.783911 3.485161 1.092331 5.803333 8.875153 6.490474 9.520665 8.160456 9.359785 8.361362 6.712580 7.228504 7.166863 5.745037 2.484978 8.020426 3.662369 7.886213 6.049631 3.794623 3.777457 4.312370 0.000000 8.905960 7.186290 7.183796 5.897766 3.342649 4.803312 7.200518 7.731142 8.384518 6.896281 6.880953 5.659763 6.168981 2.142251 8.032496 5.848532 4.477991 8.155443 7.166808 2.803470 1.092625 6.254955 8.603889 6.492533 8.976774 7.740853 9.140426 7.604644 6.026872 6.687148 7.197094 5.563622 2.504045 8.956080 5.152862 9.169600 7.555360 2.613756 3.152903 3.798261 1.773190 0.000000 8.039350 6.504125 6.528721 5.055495 2.638476 4.692934 6.917367 7.573519 8.502732 6.787330 6.019537 4.806811 5.017158 2.158896 7.007538 4.797079 3.965829 6.994382 5.990484 2.783759 1.093432 4.815973 8.291762 6.379152 9.153675 8.049906 9.209094 7.586871 6.129443 6.326096 6.067208 4.477794 3.065995 7.949837 4.123380 7.946098 6.317913 3.136974 2.579619 3.781023 1.778701 1.773767 0.000000 4.955452 4.019007 4.138041 2.713247 2.877906 4.309044 5.261345 6.167421 7.490529 5.860226 3.447405 2.927803 2.158381 3.953256 3.995129 3.043210 3.256738 4.089264 3.659006 4.022255 4.412216 1.091025 6.455652 5.225665 8.251950 7.498744 7.935985 6.807879 5.796431 5.082111 3.075403 2.501530 4.837836 4.753656 3.285331 4.907861 4.261953 5.041469 3.413534 4.163053 4.776044 5.371378 3.881617 0.000000 4.817176 4.554955 5.078136 3.387262 4.583600 5.832413 5.961985 6.624972 8.091281 6.248904 4.575767 4.465318 2.134433 5.483989 4.805510 4.576961 4.899212 4.925323 4.817454 5.202904 5.872159 1.094067 6.652450 6.195046 8.720254 8.304829 8.545317 7.046182 6.443013 5.281651 2.491285 2.507341 6.425036 5.284361 4.922390 5.489613 5.319318 6.125181 4.366415 5.278650 6.349970 6.725067 5.164003 1.774721 0.000000 3.772456 3.446281 3.598575 2.737909 4.190312 4.921530 5.015034 5.968820 7.355380 5.995781 2.985501 3.220423 2.160396 5.388379 3.057242 3.478155 4.038052 3.347732 3.549791 5.325949 6.077031 1.092527 5.988460 5.265795 8.129588 7.585587 7.616544 6.925590 6.216430 5.200077 2.522321 3.075455 6.126283 3.513275 4.159995 3.966374 4.270586 6.378132 4.788916 5.151683 6.397862 7.038310 5.633783 1.774868 1.775222 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 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0.2947645 0.2278270 0.1640599 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= 644 RedAO= T EigKep= 1.03D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.52D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.72792500190 -1681.72792500211 -0.000000000211 -1681.72792500 2 1.676622036910e+03 -8.757996068754e+03 2.999344803592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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. PT1331.900S 2024-09-17T18:14:52.000 -88.80998 -77.19662 -19.17418 -19.17096 -19.15460 -19.12397 -14.32277 -10.32033 -10.25800 -10.23342 -10.22689 -10.21033 -10.20374 -10.19126 -10.18905 -10.18609 -10.18304 -10.15797 -10.15587 -10.15554 -10.15429 -10.15226 -7.89800 -6.67759 -5.86244 -5.85482 -5.85435 -4.84051 -4.83930 -4.83738 -1.11794 -1.09326 -1.04570 -1.03076 -0.92210 -0.87523 -0.80658 -0.78929 -0.77214 -0.75888 -0.75554 -0.72612 -0.69301 -0.68496 -0.67116 -0.64998 -0.63341 -0.62201 -0.59508 -0.57516 -0.56032 -0.54780 -0.53215 -0.52283 -0.50099 -0.49277 -0.48309 -0.47623 -0.47392 -0.46724 -0.45933 -0.44766 -0.44179 -0.44008 -0.42621 -0.42107 -0.41778 -0.40978 -0.39985 -0.39518 -0.38840 -0.38613 -0.38267 -0.38216 -0.37550 -0.37060 -0.36658 -0.36556 -0.35909 -0.35056 -0.34468 -0.34000 -0.33821 -0.32945 -0.32175 -0.31385 -0.29643 -0.27484 -0.27188 -0.26545 -0.25176 -0.24590 -0.05560 -0.02685 -0.00076 0.01058 0.01392 0.01760 0.01965 0.02478 0.02771 0.03271 0.03333 0.03612 0.04014 0.04279 0.04901 0.04948 0.05440 0.05602 0.06015 0.06196 0.06838 0.06978 0.07330 0.07641 0.07736 0.07956 0.08273 0.08399 0.09079 0.09272 0.09438 0.10212 0.10251 0.10595 0.10738 0.11002 0.11693 0.11729 0.11875 0.12433 0.12653 0.12918 0.13022 0.13217 0.13526 0.13989 0.14156 0.14460 0.14934 0.15437 0.15641 0.16107 0.16297 0.16399 0.16797 0.17142 0.17514 0.17842 0.18132 0.18357 0.18611 0.18914 0.19118 0.19315 0.19716 0.19934 0.20144 0.20354 0.20574 0.20654 0.21061 0.21265 0.21700 0.22060 0.22112 0.22370 0.22671 0.23074 0.23279 0.23463 0.23958 0.23991 0.24156 0.24395 0.24530 0.24884 0.25027 0.25352 0.25654 0.25820 0.26436 0.26669 0.26967 0.27163 0.27588 0.27651 0.28235 0.28673 0.28744 0.29076 0.29745 0.29871 0.30029 0.30392 0.30755 0.30993 0.31260 0.31464 0.32309 0.32767 0.33155 0.33914 0.34106 0.34167 0.35160 0.35265 0.35324 0.35879 0.36238 0.37152 0.37354 0.37870 0.38196 0.38699 0.39321 0.39524 0.39752 0.40545 0.40918 0.41243 0.41710 0.42652 0.42914 0.43163 0.43761 0.44421 0.44944 0.45363 0.45865 0.46878 0.47076 0.47913 0.48636 0.49181 0.50002 0.50194 0.52073 0.52655 0.53015 0.53710 0.54062 0.54480 0.55136 0.55574 0.55933 0.56727 0.57631 0.58247 0.58472 0.58577 0.59096 0.60067 0.60454 0.60780 0.61630 0.62507 0.62839 0.63197 0.63412 0.64150 0.64425 0.65544 0.65731 0.66298 0.66670 0.67254 0.67661 0.68082 0.68754 0.68931 0.69367 0.69869 0.70557 0.70784 0.71359 0.72035 0.72230 0.72474 0.73190 0.73754 0.74136 0.74538 0.74923 0.76188 0.76621 0.76901 0.77389 0.77734 0.78353 0.78614 0.79447 0.79903 0.80022 0.80885 0.81112 0.82249 0.82749 0.83436 0.84193 0.84545 0.85637 0.86319 0.86776 0.87108 0.87817 0.87894 0.89143 0.89708 0.90520 0.91767 0.93585 0.94287 0.95064 0.95382 0.96443 0.97129 0.98039 0.99322 0.99706 1.00563 1.01773 1.02177 1.03108 1.04025 1.05027 1.05906 1.07307 1.07900 1.08453 1.09701 1.11051 1.11695 1.12975 1.13601 1.14587 1.15633 1.16481 1.17144 1.18817 1.19699 1.20694 1.22454 1.22706 1.23496 1.24919 1.26078 1.26480 1.27801 1.28269 1.31059 1.31290 1.32182 1.32731 1.32923 1.34216 1.35569 1.36608 1.38449 1.38858 1.41387 1.42465 1.44532 1.44909 1.46038 1.46803 1.47289 1.48351 1.48883 1.49481 1.50048 1.51613 1.52135 1.52211 1.52551 1.54047 1.54224 1.54643 1.55007 1.55430 1.56307 1.56584 1.57418 1.58471 1.59361 1.60126 1.60489 1.60848 1.61307 1.61671 1.62401 1.63262 1.64258 1.64976 1.65732 1.66236 1.66372 1.66896 1.67008 1.67679 1.68597 1.68928 1.69105 1.70286 1.70768 1.71899 1.73297 1.73823 1.74281 1.74937 1.75817 1.76396 1.76889 1.77505 1.78770 1.79362 1.80418 1.81345 1.82293 1.82612 1.83046 1.84079 1.84316 1.86165 1.86559 1.87430 1.88823 1.89457 1.90288 1.91693 1.92098 1.93236 1.94081 1.94103 1.95784 1.96666 1.96766 1.97703 1.97818 1.98765 2.00343 2.00934 2.01980 2.03632 2.04866 2.05389 2.06070 2.07017 2.07998 2.08220 2.08882 2.11034 2.12413 2.13346 2.13966 2.14354 2.15628 2.16098 2.17370 2.18169 2.22528 2.24894 2.26301 2.27654 2.28478 2.28592 2.29746 2.32122 2.33855 2.34376 2.35358 2.35804 2.38010 2.39339 2.39738 2.41845 2.43638 2.46867 2.47276 2.48000 2.48985 2.49528 2.50260 2.50654 2.51694 2.53285 2.53868 2.53931 2.54093 2.54934 2.56148 2.56342 2.58270 2.59026 2.59450 2.60097 2.60538 2.60786 2.62666 2.62753 2.63510 2.64941 2.67234 2.67695 2.68162 2.69920 2.71185 2.72638 2.72752 2.73738 2.73998 2.74416 2.75461 2.75942 2.76261 2.77337 2.77783 2.79158 2.79176 2.81204 2.81899 2.82567 2.82889 2.83024 2.84953 2.85642 2.87209 2.88282 2.89039 2.90068 2.90472 2.90614 2.91756 2.92623 2.93683 2.95250 2.95688 2.96335 2.97746 2.99005 3.00436 3.02311 3.03023 3.06417 3.07203 3.08959 3.11675 3.12656 3.15260 3.16834 3.17444 3.18037 3.21249 3.23049 3.24541 3.25422 3.29378 3.32774 3.34188 3.35156 3.36294 3.38823 3.41990 3.43457 3.44054 3.55613 3.56791 3.59911 3.61105 3.63500 3.70449 3.79468 3.79839 3.80459 3.80965 3.82897 3.83859 3.84294 3.84670 3.85356 3.85962 3.86434 3.86726 3.99262 4.01010 4.03114 4.04896 4.05694 4.10296 4.13211 4.17458 4.18818 4.20426 4.26124 4.31039 4.31387 4.35487 4.41922 4.80205 4.83796 5.08847 5.14233 5.17371 5.20661 5.21882 5.26168 5.28198 5.40480 5.54221 5.63184 5.68400 5.92121 7.26846 8.00967 13.99007 14.07800 14.10905 17.37960 17.40979 17.53805 23.62902 23.81856 23.83019 23.87531 23.88545 23.94261 23.97214 23.97721 23.98692 23.99373 24.00886 24.02329 24.05706 24.08984 24.18290 35.55088 49.93098 49.94632 49.97410 50.02988 163.40389 189.21053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C C 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 H H H H H H H H -0.211910 -0.235369 -0.101919 -0.088270 0.113589 -0.247295 0.018010 -0.147782 -0.437483 -0.595343 0.003045 1.522719 -0.064885 0.089212 -0.392842 -0.275660 -1.087431 -0.209626 -0.325270 -0.477809 -0.589227 -0.534831 0.181405 0.303776 0.161292 0.160392 0.157173 0.161362 0.162402 0.168978 0.192443 0.190391 0.184415 0.186475 0.179885 0.176250 0.171498 0.170496 0.168657 0.179277 0.163392 0.173372 0.171074 0.168696 0.170419 0.172857 -0.00000 -4.6393 5.2888 3.5654 7.8871 -134.0091 -137.3509 -153.3027 15.1331 -2.8059 3.4815 7.5451 4.2033 -11.7484 15.1331 -2.8059 3.4815 -40.8122 58.7725 37.3004 -68.7548 31.5985 -13.1436 0.5107 15.3068 -7.9186 3.5611 -4690.2496 -3372.8359 -1324.1788 179.0993 -10.5188 59.9104 34.5154 -34.1609 -0.9214 -1389.4187 -1116.3033 -879.8722 -4.8578 -12.7252 -11.6470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON33 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Isofenphos CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.727925 RMSD=2.642e-10 Dipole=-2.1738778,-1.2510876,-1.8269498 Quadrupole=-1.8574827,9.4720605,-7.6145777,-10.411294,2.5424047,2.4428846 PG=C01 [X(C15H24N1O4P1S1)] 0 2.9736720601 1.637097449 -0.4059892427 0 1.5794770353 0.4248933386 0.2318970201 0 0.5427349876 1.0508686827 1.3495134588 0 0.5680712905 -0.1181596822 -0.9025716567 0 -2.5204413592 -1.0217883518 -0.2666991515 0 -1.1852440128 -1.2054904505 1.5428150041 0 2.0894707195 -0.8736591146 1.1222121386 0 3.1792447484 -1.7719470187 0.6609066897 0 3.6527785461 -2.596152896 1.8549976227 0 2.7446782999 -2.6631986377 -0.505604566 0 -0.6434735151 1.7018211618 1.023226537 0 -1.7989673452 0.9675679937 0.7255458453 0 0.4825322856 0.3052924713 -2.2986634292 0 -2.5946088759 -2.4878289385 -0.4256478259 0 -0.6507574183 3.0907570496 1.0137205506 0 -2.9697973067 1.6656500638 0.4082246032 0 -1.7847387007 -0.5234356128 0.7277449467 0 -1.8295270278 3.768826784 0.7120304006 0 -2.9904445112 3.0564842137 0.4102999359 0 -1.3390476088 -2.9699472369 -1.1333785976 0 -3.8693660933 -2.743496512 -1.2044070886 0 -0.6252558606 1.3168432436 -2.492523052 0 3.9953800651 -1.124266661 0.3325814473 0 1.2987724811 -1.3857822926 1.51198477 0 4.4752871699 -3.2511189554 1.5570433218 0 2.8388988096 -3.2236333982 2.2336441211 0 3.998630456 -1.9507981313 2.6659645802 0 3.5665440835 -3.320680495 -0.8024785273 0 1.8939762271 -3.2862422253 -0.2125120398 0 2.4513021618 -2.0700288672 -1.3750939849 0 1.4520430014 0.7010650359 -2.6052459293 0 0.2884351014 -0.6164478839 -2.8475282335 0 -2.6627927738 -2.9170448688 0.575057943 0 0.2670002804 3.6205981426 1.2353988233 0 -3.8648637277 1.1066792871 0.1666102413 0 -1.8367602023 4.852424403 0.7075687113 0 -3.9074568333 3.5823335829 0.1734461505 0 -1.4000856997 -4.051792665 -1.2765340467 0 -1.249339706 -2.4937372608 -2.1133945591 0 -0.4449345264 -2.7479684518 -0.5506967902 0 -4.7372796792 -2.3504362515 -0.6701628561 0 -4.0027886277 -3.8196806717 -1.3380290433 0 -3.8185379285 -2.2756287336 -2.1913775005 0 -1.5891151386 0.9018885062 -2.1939884316 0 -0.6748227262 1.5889919034 -3.5510415675 0 -0.4365715784 2.2212949569 -1.9094439213 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] 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 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9737,1.6371,-.406;1.5795,.4249,.2319;.5427,1.0509,1.3495;.5681,-.1182,-.9026;-2.5204,-1.0218,-.2667;-1.1852,-1.2055,1.5428;2.0895,-.8737,1.1222;3.1792,-1.7719,.6609;3.6528,-2.5962,1.855;2.7447,-2.6632,-.5056;-.6435,1.7018,1.0232;-1.799,.9676,.7255;.4825,.3053,-2.2987;-2.5946,-2.4878,-.4256;-.6508,3.0908,1.0137;-2.9698,1.6657,.4082;-1.7847,-.5234,.7277;-1.8295,3.7688,.712;-2.9904,3.0565,.4103;-1.339,-2.9699,-1.1334;-3.8694,-2.7435,-1.2044;-.6253,1.3168,-2.4925;3.9954,-1.1243,.3326;1.2988,-1.3858,1.512;4.4753,-3.2511,1.557;2.8389,-3.2236,2.2336;3.9986,-1.9508,2.666;3.5665,-3.3207,-.8025;1.894,-3.2862,-.2125;2.4513,-2.07,-1.3751;1.452,.7011,-2.6052;.2884,-.6164,-2.8475;-2.6628,-2.917,.5751;.267,3.6206,1.2354;-3.8649,1.1067,.1666;-1.8368,4.8524,.7076;-3.9075,3.5823,.1734;-1.4001,-4.0518,-1.2765;-1.2493,-2.4937,-2.1134;-.4449,-2.748,-.5507;-4.7373,-2.3504,-.6702;-4.0028,-3.8197,-1.338;-3.8185,-2.2756,-2.1914;-1.5891,.9019,-2.194;-.6748,1.589,-3.551;-.4366,2.2213,-1.9094; 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 Isofenphos CONF59 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 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 12 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 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 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 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 0 0 1 1 1 1 1 1 1 1 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 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 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 666 A 644 A 644 1012 666 92 92 2400.3499071445 46 46 46 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 -0.0610586078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.954512 0.000000 3.055308 1.647952 0.000000 3.019013 1.613960 2.537549 0.000000 6.105273 4.376165 4.036223 3.280212 0.000000 5.401363 3.467036 2.848584 3.199425 2.256289 0.000000 3.069383 1.654990 2.479489 2.642950 4.816877 3.318249 0.000000 3.578004 2.751257 3.923474 3.463770 5.823196 4.488585 1.485709 0.000000 4.847025 4.007462 4.819611 4.822868 6.714824 5.043596 2.438830 1.526238 0.000000 4.307541 3.381999 4.699395 3.372303 5.520216 4.665322 2.506299 1.530989 2.530135 0.000000 3.889806 2.682957 1.391867 2.913567 3.550347 3.002657 3.756578 5.177984 6.133694 5.733262 0.000000 4.950427 3.457177 2.424839 3.071228 2.337223 2.401410 4.320580 5.682580 6.610393 5.944991 1.401038 0.000000 3.400250 2.760675 3.724071 1.461404 3.861071 4.452067 3.959112 4.510680 5.976767 4.140568 3.775332 3.845737 0.000000 6.929730 5.132184 5.051386 3.980620 1.476496 2.739625 5.190570 5.918655 6.651536 5.342765 4.843484 3.728010 4.558345 0.000000 4.155140 3.562587 2.387117 3.931268 4.695553 4.361578 4.820500 6.199942 7.181164 6.851667 1.388988 2.430918 4.473818 6.080375 0.000000 5.999049 4.718736 3.688070 4.173329 2.807092 3.565862 5.705617 7.049230 8.007161 7.226980 2.406516 1.399591 4.593081 4.252940 2.788459 0.000000 5.347497 3.530317 2.877875 2.891003 1.333616 1.220218 3.909956 5.119021 5.927348 5.159007 2.518246 1.491073 3.871234 2.417653 3.798695 2.509692 0.000000 5.372612 4.799347 3.663510 4.843974 4.938144 5.084205 6.089291 7.469309 8.477913 7.986047 2.403347 2.801458 5.138674 6.405108 1.392944 2.411611 4.292525 0.000000 6.184794 5.276484 4.169889 4.946214 4.160714 4.765057 6.462073 7.838470 8.841486 8.151398 2.778320 2.425401 5.193179 5.620934 2.416491 1.390989 3.790821 1.395064 0.000000 6.352441 4.680460 5.086533 3.438469 2.437652 3.209202 4.608346 5.006958 5.829961 4.143068 5.192320 4.378487 3.924696 1.519788 6.466523 5.150208 3.106097 7.004083 6.436453 0.000000 8.164205 6.464639 6.355026 5.164722 2.379742 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4.347974 4.932081 4.963514 6.310496 4.554544 2.705421 2.167194 1.095219 2.797579 6.152409 6.430422 6.208671 6.093952 7.316928 7.808854 5.562088 8.544238 8.760463 5.371819 7.553247 7.413026 3.059220 2.504092 1.770963 0.000000 4.833263 4.173835 4.763010 5.278423 7.208458 5.356258 2.681099 2.173393 1.092595 3.484073 6.131015 6.774528 6.488484 7.301868 7.054360 8.169154 6.264297 8.396391 8.888648 6.630572 8.804176 7.659491 2.475448 2.990008 1.774188 1.775384 0.000000 5.008819 4.364366 5.734539 4.388280 6.528657 5.705604 3.445881 2.165658 2.755822 1.093563 6.803159 7.036522 4.989727 6.228599 7.886111 8.309817 6.229156 9.037280 9.226763 4.929233 7.469100 6.475652 2.509282 3.774038 2.529426 3.123608 3.754114 0.000000 5.044051 3.750858 4.803781 3.502992 4.961630 4.110024 2.764103 2.169762 2.800751 1.094432 5.731185 5.710752 4.386721 4.564021 6.974628 6.968705 4.695756 8.030769 8.029672 3.376460 5.873206 5.721309 3.063848 2.634370 3.129812 2.623067 3.807704 1.773902 0.000000 3.867146 3.093079 4.561372 2.753113 5.200537 4.741950 2.792626 2.182671 3.486236 1.092672 5.436583 5.630673 3.220433 5.151429 6.477879 6.820839 4.975734 7.534841 7.686441 3.903208 6.358737 4.710070 2.488935 3.183040 3.753521 3.808415 4.328810 1.770814 1.772395 0.000000 2.833415 2.853400 4.073000 2.086057 4.921144 5.272252 4.096342 4.445983 5.967299 4.171051 4.307959 4.662002 1.091137 5.594201 4.819680 5.437288 4.804684 5.584280 5.863208 4.840755 6.491899 2.169576 4.293161 4.618443 6.487250 6.382906 6.426752 4.888305 4.671092 3.192296 0.000000 4.272011 3.497719 4.523248 2.027152 3.835983 4.668385 4.366775 4.690530 6.111611 3.963196 4.607121 4.430938 1.090198 4.204701 5.434583 5.140426 4.133918 6.032152 5.903806 3.335561 4.950908 2.167596 4.910440 4.540706 6.623554 6.254646 6.778248 4.716047 4.080303 2.993151 1.774408 0.000000 7.312483 5.411392 5.159412 4.522790 2.078657 2.459496 5.201808 5.953824 6.451950 5.520237 5.060872 3.982343 5.341798 1.091003 6.350937 4.595996 2.554145 6.738989 5.984777 2.161910 2.156950 5.611365 6.899573 4.349321 7.213050 5.754434 7.048410 6.392587 4.639043 5.538456 6.335371 5.071153 0.000000 3.735573 3.597519 2.586999 4.317392 5.619420 5.049223 4.851037 6.155546 7.106011 6.975391 2.134405 3.400991 4.850495 6.946997 1.082660 3.870775 4.651920 2.165944 3.407339 7.185109 7.972696 4.472226 6.101609 5.119072 8.064343 7.379340 6.856533 7.951181 7.242095 6.630919 4.967751 5.884158 7.194478 0.000000 6.882934 5.487253 4.563913 4.721683 2.554526 3.797424 6.347363 7.625633 8.548483 7.638711 3.386051 2.144689 5.061585 3.858083 3.871000 1.082576 2.701679 3.395159 2.150752 4.968763 4.086999 4.196453 8.172399 5.889443 9.512194 8.244069 8.799402 8.704394 7.252981 7.236178 6.009759 5.413325 4.219261 4.953221 0.000000 5.892249 5.612484 4.530554 5.751736 5.993579 6.149833 6.955232 8.309319 9.323783 8.885154 3.383766 3.885082 5.923931 7.465777 2.145648 3.395425 5.376150 1.083631 2.155170 8.051478 8.092290 4.920230 8.359145 7.028077 10.306841 9.455866 9.174472 9.913404 9.000158 8.405077 6.246979 6.860301 7.814380 2.494355 4.293768 0.000000 7.174233 6.330821 5.253157 5.906083 4.828610 5.675286 7.531213 8.895351 9.907496 9.149791 3.861611 3.404048 6.010185 6.239339 3.399088 2.146626 4.655161 2.154680 1.083295 7.157996 6.474261 4.797153 9.199578 7.319746 10.903248 9.801985 9.966665 10.220799 8.999051 8.647600 6.689326 6.660448 6.629661 4.307586 2.476030 2.487208 0.000000 7.228491 5.585148 6.058699 4.414403 3.384655 4.012022 5.294480 5.470068 6.120197 4.438648 6.242230 5.418617 4.855223 2.144033 7.538088 6.163729 4.076076 8.080897 7.476781 1.092982 2.795387 5.558889 6.345921 4.708215 6.571929 5.565626 7.007397 5.042486 3.545286 4.332469 5.699980 4.137719 2.512066 8.243456 5.896408 9.133041 8.165123 0.000000 6.149216 4.692654 5.269487 3.226832 2.681905 3.877055 4.923562 5.275423 6.307883 4.308815 5.273346 4.510245 3.296706 2.158303 6.428353 5.159364 3.498688 6.894879 6.340776 1.093277 2.784453 3.879915 5.946876 4.567693 6.842302 6.011920 7.118866 5.059157 3.757905 3.797284 4.212618 2.535334 3.066727 7.134340 5.000239 7.891070 7.015259 1.774992 0.000000 5.562069 3.844184 4.360901 2.840051 2.714421 2.703717 3.568595 3.944018 4.754121 3.191058 4.724117 4.155407 3.638404 2.168965 6.048180 5.174407 2.894484 6.780870 6.410523 1.090060 3.486271 4.508425 4.809676 3.025016 5.376273 4.331555 5.543254 4.059970 2.423760 3.086652 4.440217 3.218174 2.492951 6.652490 5.202764 7.828562 7.251632 1.771754 1.775873 0.000000 8.684986 6.958274 6.597463 5.760540 2.615810 4.338794 7.210964 8.048463 8.765266 7.490300 6.003966 4.646594 6.078762 2.160949 7.010115 4.518392 3.742937 6.914540 5.783911 3.485161 1.092331 5.803333 8.875153 6.490474 9.520665 8.160456 9.359785 8.361362 6.712580 7.228504 7.166863 5.745037 2.484978 8.020426 3.662369 7.886213 6.049631 3.794623 3.777457 4.312370 0.000000 8.905960 7.186290 7.183796 5.897766 3.342649 4.803312 7.200518 7.731142 8.384518 6.896281 6.880953 5.659763 6.168981 2.142251 8.032496 5.848532 4.477991 8.155443 7.166808 2.803470 1.092625 6.254955 8.603889 6.492533 8.976774 7.740853 9.140426 7.604644 6.026872 6.687148 7.197094 5.563622 2.504045 8.956080 5.152862 9.169600 7.555360 2.613756 3.152903 3.798261 1.773190 0.000000 8.039350 6.504125 6.528721 5.055495 2.638476 4.692934 6.917367 7.573519 8.502732 6.787330 6.019537 4.806811 5.017158 2.158896 7.007538 4.797079 3.965829 6.994382 5.990484 2.783759 1.093432 4.815973 8.291762 6.379152 9.153675 8.049906 9.209094 7.586871 6.129443 6.326096 6.067208 4.477794 3.065995 7.949837 4.123380 7.946098 6.317913 3.136974 2.579619 3.781023 1.778701 1.773767 0.000000 4.955452 4.019007 4.138041 2.713247 2.877906 4.309044 5.261345 6.167421 7.490529 5.860226 3.447405 2.927803 2.158381 3.953256 3.995129 3.043210 3.256738 4.089264 3.659006 4.022255 4.412216 1.091025 6.455652 5.225665 8.251950 7.498744 7.935985 6.807879 5.796431 5.082111 3.075403 2.501530 4.837836 4.753656 3.285331 4.907861 4.261953 5.041469 3.413534 4.163053 4.776044 5.371378 3.881617 0.000000 4.817176 4.554955 5.078136 3.387262 4.583600 5.832413 5.961985 6.624972 8.091281 6.248904 4.575767 4.465318 2.134433 5.483989 4.805510 4.576961 4.899212 4.925323 4.817454 5.202904 5.872159 1.094067 6.652450 6.195046 8.720254 8.304829 8.545317 7.046182 6.443013 5.281651 2.491285 2.507341 6.425036 5.284361 4.922390 5.489613 5.319318 6.125181 4.366415 5.278650 6.349970 6.725067 5.164003 1.774721 0.000000 3.772456 3.446281 3.598575 2.737909 4.190312 4.921530 5.015034 5.968820 7.355380 5.995781 2.985501 3.220423 2.160396 5.388379 3.057242 3.478155 4.038052 3.347732 3.549791 5.325949 6.077031 1.092527 5.988460 5.265795 8.129588 7.585587 7.616544 6.925590 6.216430 5.200077 2.522321 3.075455 6.126283 3.513275 4.159995 3.966374 4.270586 6.378132 4.788916 5.151683 6.397862 7.038310 5.633783 1.774868 1.775222 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 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0.2947645 0.2278270 0.1640599 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= 644 RedAO= T EigKep= 1.03D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.52D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.72792500189 -1681.72792500188 0.000000000015 -1681.72792500 2 1.676622036910e+03 -8.757996068753e+03 2.999344803592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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 4.5572 272.06 0.0110 0.000 92 93 0.68967 -1681.56045066 2 Singlet-A 4.7284 262.21 0.0111 0.000 91 93 0.68711 92 93 0.10714 3 Singlet-A 4.9191 252.05 0.0168 0.000 89 93 -0.13082 89 94 -0.22536 90 93 0.61483 91 93 0.10330 91 94 0.11881 92 94 -0.10618 4 Singlet-A 5.1203 242.14 0.0615 0.000 87 93 0.47347 88 93 0.17840 89 93 -0.42504 90 93 -0.10302 5 Singlet-A 5.3032 233.79 0.0116 0.000 88 93 0.59160 89 93 0.24024 92 94 0.27406 6 Singlet-A 5.3223 232.95 0.0253 0.000 87 93 0.16388 88 93 -0.28968 92 94 0.60031 7 Singlet-A 5.4311 228.29 0.0630 0.000 87 93 -0.35117 88 93 0.11344 89 93 -0.27167 90 93 -0.17017 91 94 0.47464 92 94 0.10437 8 Singlet-A 5.5194 224.63 0.1617 0.000 87 93 0.27381 89 93 0.30630 90 94 0.22486 91 94 0.48451 92 94 -0.13105 9 Singlet-A 5.8202 213.02 0.0259 0.000 92 95 0.65695 92 96 -0.14063 92 97 -0.10169 10 Singlet-A 5.9813 207.29 0.0535 0.000 91 95 0.64796 91 96 -0.12744 91 97 -0.12567 PT33337.100S 2024-09-17T19:24:41.000 -88.80998 -77.19662 -19.17418 -19.17096 -19.15460 -19.12397 -14.32277 -10.32033 -10.25800 -10.23342 -10.22689 -10.21033 -10.20374 -10.19126 -10.18905 -10.18609 -10.18304 -10.15797 -10.15587 -10.15554 -10.15429 -10.15226 -7.89800 -6.67759 -5.86244 -5.85482 -5.85435 -4.84051 -4.83930 -4.83738 -1.11794 -1.09326 -1.04570 -1.03076 -0.92210 -0.87523 -0.80658 -0.78929 -0.77214 -0.75888 -0.75554 -0.72612 -0.69301 -0.68496 -0.67116 -0.64998 -0.63341 -0.62201 -0.59508 -0.57516 -0.56032 -0.54780 -0.53215 -0.52283 -0.50099 -0.49277 -0.48309 -0.47623 -0.47392 -0.46724 -0.45933 -0.44766 -0.44179 -0.44008 -0.42621 -0.42107 -0.41778 -0.40978 -0.39985 -0.39518 -0.38840 -0.38613 -0.38267 -0.38216 -0.37550 -0.37060 -0.36658 -0.36556 -0.35909 -0.35056 -0.34468 -0.34000 -0.33821 -0.32945 -0.32175 -0.31385 -0.29643 -0.27484 -0.27188 -0.26545 -0.25176 -0.24590 -0.05560 -0.02685 -0.00076 0.01058 0.01392 0.01760 0.01965 0.02478 0.02771 0.03271 0.03333 0.03612 0.04014 0.04279 0.04901 0.04948 0.05440 0.05602 0.06015 0.06196 0.06838 0.06978 0.07330 0.07641 0.07736 0.07956 0.08273 0.08399 0.09079 0.09272 0.09438 0.10212 0.10251 0.10595 0.10738 0.11002 0.11693 0.11729 0.11875 0.12433 0.12653 0.12918 0.13022 0.13217 0.13526 0.13989 0.14156 0.14460 0.14934 0.15437 0.15641 0.16107 0.16297 0.16399 0.16797 0.17142 0.17514 0.17842 0.18132 0.18357 0.18611 0.18914 0.19118 0.19315 0.19716 0.19934 0.20144 0.20354 0.20574 0.20654 0.21061 0.21265 0.21700 0.22060 0.22112 0.22370 0.22671 0.23074 0.23279 0.23463 0.23958 0.23991 0.24156 0.24395 0.24530 0.24884 0.25027 0.25352 0.25654 0.25820 0.26436 0.26669 0.26967 0.27163 0.27588 0.27651 0.28235 0.28673 0.28744 0.29076 0.29745 0.29871 0.30029 0.30392 0.30755 0.30993 0.31260 0.31464 0.32309 0.32767 0.33155 0.33914 0.34106 0.34167 0.35160 0.35265 0.35324 0.35879 0.36238 0.37152 0.37354 0.37870 0.38196 0.38699 0.39321 0.39524 0.39752 0.40545 0.40918 0.41243 0.41710 0.42652 0.42914 0.43163 0.43761 0.44421 0.44944 0.45363 0.45865 0.46878 0.47076 0.47913 0.48636 0.49181 0.50002 0.50194 0.52073 0.52655 0.53015 0.53710 0.54062 0.54480 0.55136 0.55574 0.55933 0.56727 0.57631 0.58247 0.58472 0.58577 0.59096 0.60067 0.60454 0.60780 0.61630 0.62507 0.62839 0.63197 0.63412 0.64150 0.64425 0.65544 0.65731 0.66298 0.66670 0.67254 0.67661 0.68082 0.68754 0.68931 0.69367 0.69869 0.70557 0.70784 0.71359 0.72035 0.72230 0.72474 0.73190 0.73754 0.74136 0.74538 0.74923 0.76188 0.76621 0.76901 0.77389 0.77734 0.78353 0.78614 0.79447 0.79903 0.80022 0.80885 0.81112 0.82249 0.82749 0.83436 0.84193 0.84545 0.85637 0.86319 0.86776 0.87108 0.87817 0.87894 0.89143 0.89708 0.90520 0.91767 0.93585 0.94287 0.95064 0.95382 0.96443 0.97129 0.98039 0.99322 0.99706 1.00563 1.01773 1.02177 1.03108 1.04025 1.05027 1.05906 1.07307 1.07900 1.08453 1.09701 1.11051 1.11695 1.12975 1.13601 1.14587 1.15633 1.16481 1.17144 1.18817 1.19699 1.20694 1.22454 1.22706 1.23496 1.24919 1.26078 1.26480 1.27801 1.28269 1.31059 1.31290 1.32182 1.32731 1.32923 1.34216 1.35569 1.36608 1.38449 1.38858 1.41387 1.42465 1.44532 1.44909 1.46038 1.46803 1.47289 1.48351 1.48883 1.49481 1.50048 1.51613 1.52135 1.52211 1.52551 1.54047 1.54224 1.54643 1.55007 1.55430 1.56307 1.56584 1.57418 1.58471 1.59361 1.60126 1.60489 1.60848 1.61307 1.61671 1.62401 1.63262 1.64258 1.64976 1.65732 1.66236 1.66372 1.66896 1.67008 1.67679 1.68597 1.68928 1.69105 1.70286 1.70768 1.71899 1.73297 1.73823 1.74281 1.74937 1.75817 1.76396 1.76889 1.77505 1.78770 1.79362 1.80418 1.81345 1.82293 1.82612 1.83046 1.84079 1.84316 1.86165 1.86559 1.87430 1.88823 1.89457 1.90288 1.91693 1.92098 1.93236 1.94081 1.94103 1.95784 1.96666 1.96766 1.97703 1.97818 1.98765 2.00343 2.00934 2.01980 2.03632 2.04866 2.05389 2.06070 2.07017 2.07998 2.08220 2.08882 2.11034 2.12413 2.13346 2.13966 2.14354 2.15628 2.16098 2.17370 2.18169 2.22528 2.24894 2.26301 2.27654 2.28478 2.28592 2.29746 2.32122 2.33855 2.34376 2.35358 2.35804 2.38010 2.39339 2.39738 2.41845 2.43638 2.46867 2.47276 2.48000 2.48985 2.49528 2.50260 2.50654 2.51694 2.53285 2.53868 2.53931 2.54093 2.54934 2.56148 2.56342 2.58270 2.59026 2.59450 2.60097 2.60538 2.60786 2.62666 2.62753 2.63510 2.64941 2.67234 2.67695 2.68162 2.69920 2.71185 2.72638 2.72752 2.73738 2.73998 2.74416 2.75461 2.75942 2.76261 2.77337 2.77783 2.79158 2.79176 2.81204 2.81899 2.82567 2.82889 2.83024 2.84953 2.85642 2.87209 2.88282 2.89039 2.90068 2.90472 2.90614 2.91756 2.92623 2.93683 2.95250 2.95688 2.96335 2.97746 2.99005 3.00436 3.02311 3.03023 3.06417 3.07203 3.08959 3.11675 3.12656 3.15260 3.16834 3.17444 3.18037 3.21249 3.23049 3.24541 3.25422 3.29378 3.32774 3.34188 3.35156 3.36294 3.38823 3.41990 3.43457 3.44054 3.55613 3.56791 3.59911 3.61105 3.63500 3.70449 3.79468 3.79839 3.80459 3.80965 3.82897 3.83859 3.84294 3.84670 3.85356 3.85962 3.86434 3.86726 3.99262 4.01010 4.03114 4.04896 4.05694 4.10296 4.13211 4.17458 4.18818 4.20426 4.26124 4.31039 4.31387 4.35487 4.41922 4.80205 4.83796 5.08847 5.14233 5.17371 5.20661 5.21882 5.26168 5.28198 5.40480 5.54221 5.63184 5.68400 5.92121 7.26846 8.00967 13.99007 14.07800 14.10905 17.37960 17.40979 17.53805 23.62902 23.81856 23.83019 23.87531 23.88545 23.94261 23.97214 23.97721 23.98692 23.99373 24.00886 24.02329 24.05706 24.08984 24.18290 35.55088 49.93098 49.94632 49.97410 50.02988 163.40389 189.21053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C C 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 H H H H H H H H -0.211910 -0.235369 -0.101919 -0.088270 0.113589 -0.247295 0.018010 -0.147782 -0.437483 -0.595343 0.003045 1.522719 -0.064885 0.089212 -0.392842 -0.275660 -1.087431 -0.209626 -0.325270 -0.477809 -0.589227 -0.534831 0.181405 0.303776 0.161292 0.160392 0.157173 0.161362 0.162402 0.168978 0.192443 0.190391 0.184415 0.186475 0.179885 0.176250 0.171498 0.170496 0.168657 0.179277 0.163392 0.173372 0.171074 0.168696 0.170419 0.172857 -0.00000 -4.6393 5.2888 3.5654 7.8871 -134.0091 -137.3509 -153.3027 15.1331 -2.8059 3.4815 7.5451 4.2033 -11.7484 15.1331 -2.8059 3.4815 -40.8122 58.7725 37.3004 -68.7548 31.5985 -13.1436 0.5107 15.3068 -7.9186 3.5611 -4690.2496 -3372.8359 -1324.1788 179.0993 -10.5188 59.9104 34.5154 -34.1609 -0.9214 -1389.4187 -1116.3033 -879.8722 -4.8578 -12.7252 -11.6470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON33 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Isofenphos CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.727925 RMSD=1.249e-10 PG=C01 [X(C15H24N1O4P1S1)] 0 2.9736720601 1.637097449 -0.4059892427 0 1.5794770353 0.4248933386 0.2318970201 0 0.5427349876 1.0508686827 1.3495134588 0 0.5680712905 -0.1181596822 -0.9025716567 0 -2.5204413592 -1.0217883518 -0.2666991515 0 -1.1852440128 -1.2054904505 1.5428150041 0 2.0894707195 -0.8736591146 1.1222121386 0 3.1792447484 -1.7719470187 0.6609066897 0 3.6527785461 -2.596152896 1.8549976227 0 2.7446782999 -2.6631986377 -0.505604566 0 -0.6434735151 1.7018211618 1.023226537 0 -1.7989673452 0.9675679937 0.7255458453 0 0.4825322856 0.3052924713 -2.2986634292 0 -2.5946088759 -2.4878289385 -0.4256478259 0 -0.6507574183 3.0907570496 1.0137205506 0 -2.9697973067 1.6656500638 0.4082246032 0 -1.7847387007 -0.5234356128 0.7277449467 0 -1.8295270278 3.768826784 0.7120304006 0 -2.9904445112 3.0564842137 0.4102999359 0 -1.3390476088 -2.9699472369 -1.1333785976 0 -3.8693660933 -2.743496512 -1.2044070886 0 -0.6252558606 1.3168432436 -2.492523052 0 3.9953800651 -1.124266661 0.3325814473 0 1.2987724811 -1.3857822926 1.51198477 0 4.4752871699 -3.2511189554 1.5570433218 0 2.8388988096 -3.2236333982 2.2336441211 0 3.998630456 -1.9507981313 2.6659645802 0 3.5665440835 -3.320680495 -0.8024785273 0 1.8939762271 -3.2862422253 -0.2125120398 0 2.4513021618 -2.0700288672 -1.3750939849 0 1.4520430014 0.7010650359 -2.6052459293 0 0.2884351014 -0.6164478839 -2.8475282335 0 -2.6627927738 -2.9170448688 0.575057943 0 0.2670002804 3.6205981426 1.2353988233 0 -3.8648637277 1.1066792871 0.1666102413 0 -1.8367602023 4.852424403 0.7075687113 0 -3.9074568333 3.5823335829 0.1734461505 0 -1.4000856997 -4.051792665 -1.2765340467 0 -1.249339706 -2.4937372608 -2.1133945591 0 -0.4449345264 -2.7479684518 -0.5506967902 0 -4.7372796792 -2.3504362515 -0.6701628561 0 -4.0027886277 -3.8196806717 -1.3380290433 0 -3.8185379285 -2.2756287336 -2.1913775005 0 -1.5891151386 0.9018885062 -2.1939884316 0 -0.6748227262 1.5889919034 -3.5510415675 0 -0.4365715784 2.2212949569 -1.9094439213 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] 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 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9737,1.6371,-.406;1.5795,.4249,.2319;.5427,1.0509,1.3495;.5681,-.1182,-.9026;-2.5204,-1.0218,-.2667;-1.1852,-1.2055,1.5428;2.0895,-.8737,1.1222;3.1792,-1.7719,.6609;3.6528,-2.5962,1.855;2.7447,-2.6632,-.5056;-.6435,1.7018,1.0232;-1.799,.9676,.7255;.4825,.3053,-2.2987;-2.5946,-2.4878,-.4256;-.6508,3.0908,1.0137;-2.9698,1.6657,.4082;-1.7847,-.5234,.7277;-1.8295,3.7688,.712;-2.9904,3.0565,.4103;-1.339,-2.9699,-1.1334;-3.8694,-2.7435,-1.2044;-.6253,1.3168,-2.4925;3.9954,-1.1243,.3326;1.2988,-1.3858,1.512;4.4753,-3.2511,1.557;2.8389,-3.2236,2.2336;3.9986,-1.9508,2.666;3.5665,-3.3207,-.8025;1.894,-3.2862,-.2125;2.4513,-2.07,-1.3751;1.452,.7011,-2.6052;.2884,-.6164,-2.8475;-2.6628,-2.917,.5751;.267,3.6206,1.2354;-3.8649,1.1067,.1666;-1.8368,4.8524,.7076;-3.9075,3.5823,.1734;-1.4001,-4.0518,-1.2765;-1.2493,-2.4937,-2.1134;-.4449,-2.748,-.5507;-4.7373,-2.3504,-.6702;-4.0028,-3.8197,-1.338;-3.8185,-2.2756,-2.1914;-1.5891,.9019,-2.194;-.6748,1.589,-3.551;-.4366,2.2213,-1.9094; 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 Isofenphos CONF59 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 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 12 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 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 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 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 0 0 1 1 1 1 1 1 1 1 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 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 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 1222 A 1090 A 1090 1568 1222 92 92 2400.3499071445 46 46 46 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 -0.0610586078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.954512 0.000000 3.055308 1.647952 0.000000 3.019013 1.613960 2.537549 0.000000 6.105273 4.376165 4.036223 3.280212 0.000000 5.401363 3.467036 2.848584 3.199425 2.256289 0.000000 3.069383 1.654990 2.479489 2.642950 4.816877 3.318249 0.000000 3.578004 2.751257 3.923474 3.463770 5.823196 4.488585 1.485709 0.000000 4.847025 4.007462 4.819611 4.822868 6.714824 5.043596 2.438830 1.526238 0.000000 4.307541 3.381999 4.699395 3.372303 5.520216 4.665322 2.506299 1.530989 2.530135 0.000000 3.889806 2.682957 1.391867 2.913567 3.550347 3.002657 3.756578 5.177984 6.133694 5.733262 0.000000 4.950427 3.457177 2.424839 3.071228 2.337223 2.401410 4.320580 5.682580 6.610393 5.944991 1.401038 0.000000 3.400250 2.760675 3.724071 1.461404 3.861071 4.452067 3.959112 4.510680 5.976767 4.140568 3.775332 3.845737 0.000000 6.929730 5.132184 5.051386 3.980620 1.476496 2.739625 5.190570 5.918655 6.651536 5.342765 4.843484 3.728010 4.558345 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5.078136 3.387262 4.583600 5.832413 5.961985 6.624972 8.091281 6.248904 4.575767 4.465318 2.134433 5.483989 4.805510 4.576961 4.899212 4.925323 4.817454 5.202904 5.872159 1.094067 6.652450 6.195046 8.720254 8.304829 8.545317 7.046182 6.443013 5.281651 2.491285 2.507341 6.425036 5.284361 4.922390 5.489613 5.319318 6.125181 4.366415 5.278650 6.349970 6.725067 5.164003 1.774721 0.000000 3.772456 3.446281 3.598575 2.737909 4.190312 4.921530 5.015034 5.968820 7.355380 5.995781 2.985501 3.220423 2.160396 5.388379 3.057242 3.478155 4.038052 3.347732 3.549791 5.325949 6.077031 1.092527 5.988460 5.265795 8.129588 7.585587 7.616544 6.925590 6.216430 5.200077 2.522321 3.075455 6.126283 3.513275 4.159995 3.966374 4.270586 6.378132 4.788916 5.151683 6.397862 7.038310 5.633783 1.774868 1.775222 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2864,-2.4111,.9628;1.3987,-.9383,.0339;.3186,-1.3744,-1.1318;.5129,.032,.9714;-2.0747,1.7185,-.1331;-.5985,1.2453,-1.7725;2.3617,.0139,-.9172;3.633,.6012,-.421;4.4401,1.0744,-1.6268;3.3988,1.7329,.5831;-1.0347,-1.591,-.8887;-1.9255,-.5121,-.8148;.1804,-.1505,2.3827;-1.7025,3.1473,-.1387;-1.4744,-2.8995,-.735;-3.2781,-.7791,-.5737;-1.448,.8917,-.9712;-2.827,-3.1473,-.5124;-3.7301,-2.087,-.4329;-.4249,3.3259,.6647;-2.8964,3.8757,.4451;-1.1994,-.7493,2.5426;4.1758,-.2087,.0718;1.8061,.6797,-1.4533;5.3968,1.489,-1.2994;3.8974,1.8576,-2.1669;4.6363,.2503,-2.3168;4.3558,2.1499,.9091;2.8126,2.5347,.1234;2.862,1.3796,1.4668;.9486,-.7711,2.8467;.2363,.8535,2.8039;-1.5477,3.4354,-1.1795;-.7515,-3.704,-.7847;-3.9721,.0489,-.5046;-3.1712,-4.1681,-.3955;-4.7819,-2.2779,-.2578;-.1585,4.3857,.6853;-.5723,2.9841,1.6927;.4023,2.7696,.2237;-3.7943,3.6896,-.1485;-2.6994,4.9504,.4479;-3.0786,3.5543,1.4742;-1.957,-.1112,2.0852;-1.4219,-.8461,3.6094;-1.2521,-1.7401,2.0851; 0.2947645 0.2278270 0.1640599 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= 1090 RedAO= T EigKep= 1.18D-06 NBF= 1090 NBsUse= 1087 1.00D-06 EigRej= 9.78D-07 NBFU= 1087 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= 1203 1199 1199 1200 1203 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.73442321135 -1681.82329892885 -0.088875717501 -1681.82151652755 0.001782401299 -1681.82512847099 -0.003611943440 -1681.82516059050 -0.000032119508 -1681.82516681637 -0.000006225870 -1681.82516768490 -0.000000868532 -1681.82516773989 -0.000000054991 -1681.82516775411 -0.000000014222 -1681.82516775424 -0.000000000122 -1681.82516775485 -0.000000000611 -1681.82516775492 -0.000000000074 -1681.82516775484 0.000000000085 -1681.82516775 13 1.676281446517e+03 -8.758295463416e+03 2.999887545894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412569852 LenY= 1411075346 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. PT38696.800S 2024-09-17T20:45:45.000 -88.80700 -77.18224 -19.17305 -19.16878 -19.15267 -19.12175 -14.31998 -10.31635 -10.25536 -10.23153 -10.22452 -10.20820 -10.20115 -10.18934 -10.18722 -10.18379 -10.18099 -10.15654 -10.15439 -10.15407 -10.15276 -10.15078 -7.89449 -6.65962 -5.85796 -5.85192 -5.85149 -4.82296 -4.82158 -4.81975 -1.11361 -1.08620 -1.04009 -1.02669 -0.91735 -0.87245 -0.80460 -0.78504 -0.77010 -0.75674 -0.75325 -0.71931 -0.69224 -0.68414 -0.66838 -0.64640 -0.63074 -0.61921 -0.59314 -0.57248 -0.55881 -0.54465 -0.52917 -0.51840 -0.49881 -0.49075 -0.48097 -0.47445 -0.47249 -0.46550 -0.45776 -0.44631 -0.44040 -0.43864 -0.42477 -0.41908 -0.41655 -0.40819 -0.39908 -0.39374 -0.38791 -0.38537 -0.38178 -0.38080 -0.37387 -0.36943 -0.36583 -0.36418 -0.35826 -0.34994 -0.34304 -0.33908 -0.33725 -0.32776 -0.32065 -0.31283 -0.29494 -0.27401 -0.27109 -0.26405 -0.25074 -0.24510 -0.05452 -0.02593 -0.00078 0.00967 0.01312 0.01699 0.02029 0.02417 0.02649 0.03125 0.03253 0.03494 0.03938 0.04142 0.04729 0.04796 0.05281 0.05468 0.05877 0.06085 0.06634 0.06755 0.07235 0.07546 0.07584 0.07746 0.08151 0.08190 0.08917 0.09111 0.09329 0.10003 0.10041 0.10404 0.10503 0.10803 0.11496 0.11547 0.11673 0.12206 0.12430 0.12708 0.12763 0.13049 0.13163 0.13691 0.13909 0.14113 0.14585 0.15133 0.15317 0.15806 0.15986 0.16039 0.16391 0.16857 0.17078 0.17484 0.17751 0.17927 0.18125 0.18379 0.18700 0.18827 0.19155 0.19362 0.19637 0.19816 0.19912 0.20105 0.20290 0.20656 0.21047 0.21407 0.21506 0.21706 0.21968 0.22296 0.22488 0.22782 0.23066 0.23312 0.23496 0.23572 0.23919 0.23971 0.24458 0.24602 0.24862 0.25219 0.25386 0.25465 0.25894 0.26217 0.26388 0.27067 0.27172 0.27569 0.27710 0.28133 0.28333 0.28510 0.28915 0.29214 0.29623 0.29629 0.29895 0.30165 0.30642 0.31027 0.31152 0.31421 0.32111 0.32612 0.32663 0.33392 0.33582 0.33932 0.34111 0.34214 0.34356 0.34623 0.34901 0.35121 0.35437 0.35718 0.36201 0.36587 0.36950 0.37208 0.37615 0.37989 0.38241 0.38267 0.38972 0.39259 0.39577 0.40047 0.40548 0.40610 0.41179 0.41458 0.41812 0.41978 0.42297 0.43033 0.43438 0.43713 0.44040 0.44640 0.45129 0.45215 0.45447 0.45961 0.46255 0.46915 0.47330 0.47666 0.47869 0.48757 0.48863 0.49321 0.49630 0.49797 0.50597 0.50687 0.50997 0.51903 0.52237 0.52443 0.53115 0.53223 0.53398 0.54007 0.54440 0.54897 0.55187 0.55503 0.55773 0.56424 0.56574 0.57075 0.57275 0.57777 0.57994 0.58211 0.58422 0.58602 0.58971 0.59536 0.59895 0.60330 0.60487 0.60554 0.61074 0.61191 0.61251 0.62164 0.62691 0.63047 0.63757 0.63843 0.63927 0.64511 0.64801 0.65289 0.65613 0.66280 0.66446 0.66509 0.67181 0.67482 0.67554 0.67966 0.68586 0.68700 0.68845 0.69348 0.70008 0.70403 0.70946 0.71195 0.71687 0.72024 0.72398 0.72628 0.73265 0.73774 0.73941 0.74421 0.74885 0.75089 0.76100 0.76682 0.77026 0.78087 0.78407 0.78566 0.79064 0.79510 0.80057 0.80171 0.80788 0.81375 0.81879 0.82049 0.82427 0.82681 0.83234 0.83557 0.83950 0.85094 0.85549 0.85946 0.86297 0.86593 0.87159 0.87288 0.88504 0.89658 0.89929 0.90399 0.90712 0.90783 0.92105 0.92674 0.93652 0.94150 0.94506 0.94779 0.95099 0.95609 0.96084 0.96996 0.97177 0.97637 0.97915 0.98565 0.99249 0.99591 0.99927 0.99951 1.01723 1.02086 1.02330 1.02918 1.03788 1.04224 1.04672 1.04946 1.05672 1.05882 1.06123 1.06792 1.07277 1.07765 1.07864 1.08226 1.08726 1.09644 1.10093 1.10488 1.11154 1.11344 1.11806 1.12286 1.12433 1.12772 1.13410 1.14042 1.14494 1.14806 1.15105 1.15272 1.16214 1.16559 1.16713 1.16896 1.17901 1.17988 1.18539 1.18888 1.19375 1.19543 1.19938 1.20695 1.20862 1.21696 1.21876 1.22158 1.22626 1.23263 1.23583 1.24146 1.24742 1.25034 1.25603 1.25754 1.26191 1.27137 1.27379 1.27827 1.28285 1.28516 1.29104 1.29657 1.29925 1.30075 1.30306 1.30792 1.31282 1.31512 1.31609 1.32195 1.32728 1.33420 1.33841 1.34016 1.34187 1.34437 1.34756 1.35062 1.36153 1.36549 1.37120 1.37395 1.38020 1.38516 1.38702 1.39026 1.39291 1.39967 1.40152 1.41056 1.41365 1.41771 1.42161 1.42436 1.42945 1.43550 1.44096 1.44636 1.44865 1.45707 1.46167 1.46451 1.46979 1.47409 1.47904 1.48024 1.48817 1.49255 1.49603 1.49962 1.50622 1.50751 1.51762 1.52265 1.52859 1.53688 1.53754 1.54301 1.54852 1.55393 1.55448 1.56174 1.56793 1.57376 1.57922 1.58493 1.59520 1.59734 1.60909 1.61413 1.62252 1.63069 1.63693 1.63976 1.65034 1.65182 1.65929 1.66903 1.67261 1.68171 1.68768 1.69276 1.70233 1.70959 1.71416 1.71879 1.72346 1.72554 1.73775 1.74351 1.75319 1.76675 1.76835 1.77219 1.78059 1.78571 1.79013 1.79942 1.80843 1.81650 1.81718 1.83433 1.84466 1.85848 1.86501 1.87965 1.88825 1.89550 1.90644 1.90820 1.91949 1.93358 1.94360 1.95076 1.95772 1.96129 1.96791 1.97259 1.97760 1.98699 1.99464 2.00337 2.01130 2.02049 2.02362 2.02690 2.03456 2.04244 2.05557 2.05739 2.06031 2.06869 2.07240 2.08741 2.09099 2.09825 2.10384 2.10947 2.12043 2.12353 2.13626 2.13883 2.14898 2.14981 2.16615 2.17777 2.18348 2.19181 2.20296 2.20654 2.21887 2.22603 2.23960 2.24839 2.25129 2.26467 2.28005 2.28682 2.29407 2.30000 2.30688 2.31661 2.32569 2.33495 2.33966 2.35186 2.36709 2.37556 2.39067 2.39689 2.41341 2.41427 2.42597 2.44072 2.44917 2.46114 2.47883 2.48229 2.49359 2.50928 2.52286 2.53510 2.54297 2.55500 2.56504 2.57634 2.60081 2.62572 2.64686 2.65926 2.67127 2.67789 2.71065 2.71995 2.75457 2.76402 2.77472 2.77567 2.77807 2.79557 2.79741 2.80244 2.81216 2.82244 2.82907 2.83393 2.84252 2.85649 2.86014 2.86576 2.87144 2.88517 2.88927 2.90098 2.90338 2.90938 2.91487 2.92006 2.93251 2.93576 2.94548 2.95613 2.95833 2.96816 2.96980 2.98148 2.98608 3.00414 3.01528 3.02297 3.02586 3.03565 3.04321 3.04963 3.05905 3.06784 3.07492 3.08191 3.08815 3.10115 3.11260 3.11813 3.12587 3.13199 3.14468 3.14973 3.15377 3.16093 3.16420 3.18135 3.18282 3.18730 3.19929 3.20103 3.20771 3.22075 3.22245 3.22459 3.23382 3.23925 3.24492 3.25954 3.26308 3.26681 3.28223 3.28577 3.28971 3.29068 3.29955 3.30724 3.31464 3.31899 3.32726 3.33137 3.34285 3.34445 3.34761 3.35475 3.36116 3.37663 3.38675 3.39044 3.39382 3.39739 3.40977 3.42334 3.42563 3.42887 3.43472 3.44155 3.45745 3.46433 3.47451 3.48335 3.49592 3.50846 3.51437 3.52718 3.53389 3.54840 3.55680 3.57448 3.59548 3.61053 3.62346 3.62706 3.63961 3.64708 3.65853 3.67134 3.67530 3.68270 3.68736 3.69704 3.70756 3.70966 3.71533 3.72216 3.73884 3.74090 3.75268 3.77129 3.77615 3.78329 3.79813 3.80660 3.81566 3.81925 3.83013 3.84385 3.85613 3.85988 3.86245 3.86630 3.87708 3.89767 3.90620 3.91829 3.92259 3.93308 3.93676 3.93972 3.94703 3.96291 3.98185 4.00817 4.01917 4.02714 4.03250 4.04876 4.07246 4.08266 4.08704 4.10202 4.11684 4.13441 4.14722 4.16366 4.17605 4.18839 4.20775 4.22168 4.22937 4.23194 4.23493 4.24186 4.24680 4.27010 4.28631 4.29175 4.31435 4.31553 4.31899 4.32179 4.32669 4.33085 4.33544 4.34615 4.34870 4.35644 4.36028 4.36629 4.37248 4.37655 4.38253 4.39176 4.39688 4.40043 4.41064 4.42164 4.42743 4.43392 4.44588 4.45283 4.45622 4.46351 4.47185 4.47619 4.49037 4.49252 4.49915 4.51036 4.52639 4.53496 4.54000 4.55144 4.56023 4.56462 4.57195 4.57563 4.58128 4.58783 4.59876 4.60213 4.60560 4.61098 4.61868 4.62515 4.64341 4.65199 4.65805 4.67268 4.67966 4.68914 4.69606 4.71305 4.71975 4.72928 4.74490 4.75241 4.76256 4.76450 4.77812 4.78437 4.79049 4.79400 4.80437 4.80652 4.83624 4.86239 4.86728 4.87877 4.90618 4.94547 4.97095 4.97392 4.97869 5.00397 5.08472 5.09393 5.10500 5.13190 5.15324 5.16097 5.17600 5.19881 5.21616 5.24402 5.26310 5.29826 5.30343 5.31916 5.35459 5.37023 5.39624 5.43141 5.45734 5.49424 5.49607 5.50201 5.51981 5.53202 5.54624 5.56019 5.59418 5.59521 5.61225 5.62026 5.63772 5.65768 5.68362 5.71370 5.72701 5.74280 5.74915 5.76364 5.77969 5.78273 5.79058 5.79449 5.79754 5.80102 5.80952 5.81619 5.82512 5.83639 5.84054 5.85387 5.85854 5.88859 5.90580 5.92736 5.94317 5.97402 6.01993 6.03158 6.08213 6.12969 6.16496 6.17570 6.23730 6.31789 6.32776 6.36146 6.38780 6.39395 6.57771 6.63661 6.75155 6.98719 7.10290 7.13755 7.14276 7.16367 7.17960 7.19280 7.19696 7.24303 7.24885 7.25686 7.25919 7.28191 7.29341 7.30588 7.31600 7.32074 7.32208 7.33711 7.34395 7.38883 7.42221 7.42451 7.44425 7.45464 7.47580 7.48891 7.49369 7.50258 7.52408 7.52717 7.53846 7.55398 7.59560 7.61466 7.66075 7.68232 7.68955 7.70923 7.74021 7.76024 7.77683 7.81011 7.85877 7.91039 7.91615 7.92717 7.94587 7.95805 7.97759 7.98534 7.98821 8.00146 8.00995 8.03578 8.10960 8.12504 8.13894 8.14731 8.18267 8.18630 8.23232 8.24051 8.27330 8.29440 8.30742 8.34339 8.35367 8.37335 8.40265 8.43438 8.44347 8.48252 8.49691 8.53927 8.55187 8.58216 8.80310 9.38271 10.35747 10.50408 10.66288 10.93878 11.17559 14.31304 14.39327 14.42233 14.45100 14.47120 14.48112 14.48377 14.48898 14.49889 14.57074 14.58294 14.61401 14.63450 14.66389 14.71119 14.72254 14.78205 14.78488 14.94227 14.98655 15.06030 15.10702 15.25086 17.52189 17.57364 17.90007 24.04895 24.24699 24.25638 24.28139 24.41780 24.44467 24.52008 24.52779 24.56157 24.94508 24.99114 25.13754 25.36868 25.41269 25.79289 35.91974 50.22588 50.27134 50.27874 50.50683 164.33870 189.43460 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C C 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 H H H H H H H H -0.842601 1.096957 -0.724822 -0.193213 -0.462071 -0.746137 -0.664241 0.102390 -0.371546 -0.522999 0.425664 0.897743 -0.018779 0.431783 -0.354393 -0.316421 0.469847 -0.182196 -0.444729 -0.703405 -0.480311 -0.659690 0.165282 0.250310 0.160779 0.167410 0.146246 0.160964 0.181550 0.188783 0.179683 0.189939 0.157361 0.172003 0.172468 0.159417 0.160210 0.168377 0.190588 0.268045 0.148039 0.165375 0.173160 0.188386 0.162432 0.186364 -0.00000 -4.6425 5.2410 3.3743 7.7722 -134.1843 -137.3275 -152.5142 14.6954 -2.9838 3.8265 7.1577 4.0145 -11.1722 14.6954 -2.9838 3.8265 -40.4021 57.2921 35.2841 -67.5345 31.4831 -13.3395 0.8133 14.3572 -8.2528 3.7198 -4701.5311 -3379.4911 -1322.9059 170.1697 -10.1043 57.3480 34.8410 -33.2515 0.7211 -1392.3687 -1114.2491 -877.4986 -3.6567 -13.0491 -12.5008 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON33 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Isofenphos CONF59water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.8251678 RMSD=9.807e-10 Dipole=-2.1787952,-1.2407885,-1.7502714 Quadrupole=-1.9878274,9.0903163,-7.1024889,-10.1456349,2.7048198,2.5942314 PG=C01[X(C15H24N1O4P1S1)] 0 2.9736720601 1.637097449 -0.4059892427 0 1.5794770353 0.4248933386 0.2318970201 0 0.5427349876 1.0508686827 1.3495134588 0 0.5680712905 -0.1181596822 -0.9025716567 0 -2.5204413592 -1.0217883518 -0.2666991515 0 -1.1852440128 -1.2054904505 1.5428150041 0 2.0894707195 -0.8736591146 1.1222121386 0 3.1792447484 -1.7719470187 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