Gaussian 16 GINC-HAMILTON33 ALCAMI Optimization Isofenphos CONF129 octanol 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=n-Octanol) 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:2.3957,1.6878,.9983;1.1872,.3268,.369;-.289,.3198,1.0759;.7154,.464,-1.1564;-1.7744,-1.2216,-.5248;-2.7319,-.0842,-2.1919;1.6991,-1.2184,.5687;2.6572,-1.6686,1.5809;2.0235,-1.779,2.9597;3.2479,-2.991,1.1203;-1.2415,1.2644,.813;-2.1837,1.0708,-.2011;1.5811,.9644,-2.1903;-1.8135,-2.4733,-1.2526;-1.2593,2.4135,1.5895;-3.1414,2.063,-.4102;-2.2439,-.1265,-1.0869;-2.231,3.3776,1.3751;-3.1746,3.2038,.3725;-1.7149,-3.5578,-.2021;-.6875,-2.554,-2.2648;2.6862,.0018,-2.5534;3.4544,-.9239,1.6165;1.0368,-1.9337,.2848;2.7505,-2.1293,3.694;1.1883,-2.483,2.9536;1.6491,-.813,3.3022;2.4792,-3.7649,1.051;3.7208,-2.8931,.1426;4.002,-3.3396,1.8263;.9233,1.1374,-3.041;1.9899,1.9288,-1.8814;-2.7759,-2.5481,-1.7646;-.5169,2.5413,2.3663;-3.8782,1.9319,-1.1917;-2.2451,4.2675,1.9905;-3.9356,3.9529,.2005;-2.5374,-3.5042,.5122;-1.756,-4.536,-.6816;-.7742,-3.496,.3497;-.7206,-1.7473,-2.9962;-.7727,-3.4931,-2.8131;.2895,-2.5455,-1.7798;2.2947,-.9773,-2.831;3.4041,-.1273,-1.7429;3.2291,.3992,-3.4119; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489026/Gau-890542.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489026/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Isofenphos CONF129 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1.9258 1.6367 1.6025 1.6401 1.367 1.4383 1.4483 1.3175 1.2087 1.4646 1.0154 1.5215 1.5198 1.0915 1.0911 1.0923 1.0911 1.093 1.0905 1.0902 1.3977 1.3869 1.3948 1.4906 1.5099 1.0892 1.0921 1.5131 1.5163 1.0927 1.3855 1.0821 1.3839 1.082 1.3877 1.0821 1.0816 1.0907 1.0902 1.0924 1.0895 1.0907 1.0908 1.0904 1.0904 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 115.3362 115.8044 115.4762 98.3936 102.9963 106.7629 122.848 122.4689 119.6274 125.3096 115.2196 113.7902 112.095 108.2003 106.8936 111.9279 108.9088 108.6393 110.8358 111.1055 111.2956 107.8348 107.551 108.0627 111.2165 111.2342 110.5427 108.162 107.5209 108.0202 120.8972 118.278 120.8203 118.237 124.7265 117.0365 113.0526 104.6703 109.2196 110.8272 110.9143 107.8614 105.5958 111.1865 108.5688 112.1403 109.4898 109.7292 119.9199 119.4079 120.6688 121.203 119.3173 119.476 124.2624 113.5634 122.1074 120.1068 119.5651 120.3273 119.7022 119.862 120.4357 111.7339 109.5927 111.4851 107.6849 108.4038 107.7872 112.7165 108.8692 111.5894 107.3188 108.6581 107.4691 111.7694 112.2533 108.7451 108.62 107.7785 107.4894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73.1322 -50.696 -160.1623 34.9789 158.4706 -95.1584 24.994 176.6362 -101.622 50.0201 155.3176 -53.0403 91.325 -89.4429 71.1081 -168.1723 -52.893 -159.1334 79.0072 -41.7991 0.7626 177.8388 77.1038 -158.9966 -42.1587 -74.8875 49.0121 165.85 179.1801 59.3017 -61.1733 57.3901 -62.4884 177.0366 -62.748 177.3735 56.8986 -63.2042 57.4307 177.4325 60.7957 -178.5694 -58.5676 -178.9089 -58.2741 61.7278 179.1807 -0.8854 -0.0318 179.902 -178.3552 0.9737 0.8775 -179.7936 -0.801 179.9005 179.2601 -0.0385 28.4527 -154.4 -151.6128 25.5345 54.9595 -67.3765 173.8231 -62.1932 175.4708 56.6704 178.0264 55.6905 -63.1099 59.7475 179.0235 -61.7296 -179.0101 -59.7341 59.5127 -56.964 62.312 -178.4411 -59.1264 -178.0822 63.4658 -177.0957 63.9485 -54.5035 60.9948 -57.961 -176.413 -0.9026 179.4245 179.777 0.1041 0.7815 -179.1268 -179.9211 0.1707 0.0827 179.9904 179.7531 -0.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2404.6003729005 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= 1.32D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.11D-07 NBFU= 643 Berny optimization. local minimum Step number 23 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00276 0.00412 0.00474 0.00511 0.00584 0.00634 0.00813 0.00904 0.01406 0.01438 0.01815 0.02098 0.02209 0.02230 0.02264 0.02267 0.02272 0.02279 0.02294 0.02574 0.03277 0.04085 0.04195 0.04712 0.05026 0.05152 0.05559 0.05583 0.05633 0.05647 0.05692 0.05719 0.05728 0.05758 0.05848 0.05896 0.05951 0.06194 0.06563 0.07175 0.08272 0.09896 0.11254 0.11908 0.13780 0.13998 0.14416 0.15308 0.15769 0.15822 0.15908 0.15977 0.15997 0.15999 0.16000 0.16000 0.16002 0.16005 0.16016 0.16017 0.16026 0.16044 0.16048 0.16091 0.16232 0.16487 0.16738 0.17209 0.18068 0.18706 0.19618 0.20546 0.21708 0.22000 0.22264 0.22588 0.23997 0.24346 0.24874 0.25786 0.25827 0.26256 0.28032 0.30346 0.30450 0.30984 0.31357 0.31648 0.33400 0.33877 0.34284 0.34487 0.34520 0.34554 0.34578 0.34612 0.34663 0.34696 0.34717 0.34733 0.34755 0.34761 0.34785 0.34792 0.34831 0.34890 0.34928 0.35033 0.35506 0.35724 0.35752 0.35773 0.35804 0.36240 0.37562 0.39736 0.42342 0.42903 0.43438 0.44358 0.45506 0.46870 0.47255 0.47918 0.48102 0.50179 0.51152 0.52950 0.60922 1.01778 1.35130 -2.58988887e-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 3.69002 3.11985 3.03772 3.11633 2.62349 2.75867 2.78302 2.51957 2.30220 2.80113 1.92282 2.89162 2.88594 2.06422 2.06748 2.06972 2.06533 2.07055 2.06538 2.06597 2.65105 2.62856 2.64719 2.82504 2.86185 2.06007 2.06446 2.86603 2.87317 2.06345 2.63104 2.04582 2.62753 2.04730 2.63571 2.04873 2.04799 2.06477 2.06561 2.06743 2.05968 2.06675 2.06448 2.06455 2.06447 2.06804 2.00527 2.04220 2.02419 1.71342 1.80698 1.83164 2.14307 2.18409 2.06962 2.18001 1.96568 1.97728 1.95258 1.88853 1.85617 1.95768 1.90623 1.89926 1.92724 1.92882 1.93960 1.88912 1.88936 1.88822 1.93257 1.93540 1.92464 1.89194 1.88352 1.89440 2.11074 2.06106 2.11136 2.06418 2.17482 2.04417 1.95588 1.80754 1.89430 1.94999 1.95317 1.89631 1.83226 1.92577 1.86816 1.97934 1.93045 1.92284 2.09161 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-0.00020 -0.00021 -0.00015 0.00029 -0.00016 0.00033 -0.00012 0.00027 -0.00017 -0.00013 -0.00019 0.00011 0.00012 0.00012 -0.00005 -0.00006 -0.00005 -0.00015 -0.00019 -0.00010 -0.00009 -0.00009 0.00035 0.00036 0.00037 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 0.00008 0.00007 0.00008 0.00009 0.00008 0.00009 0.00010 0.00009 0.00010 -0.00007 -0.00005 -0.00001 0.00001 0.00006 0.00006 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00008 -0.00012 -0.00006 -0.00010 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00000 0.00001 0.00001 0.00012 0.00013 0.00012 0.00015 0.00016 0.00015 0.00013 0.00014 0.00013 0.00023 0.00024 0.00025 0.00022 0.00023 0.00024 0.00023 0.00023 0.00025 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 3.69004 3.11981 3.03772 3.11636 2.62350 2.75868 2.78300 2.51961 2.30218 2.80116 1.92283 2.89162 2.88594 2.06422 2.06748 2.06972 2.06533 2.07056 2.06538 2.06597 2.65104 2.62857 2.64720 2.82504 2.86185 2.06007 2.06446 2.86603 2.87319 2.06345 2.63104 2.04582 2.62752 2.04730 2.63571 2.04873 2.04800 2.06477 2.06561 2.06744 2.05968 2.06675 2.06448 2.06455 2.06447 2.06804 2.00522 2.04223 2.02416 1.71347 1.80703 1.83159 2.14317 2.18410 2.06959 2.17992 1.96560 1.97721 1.95258 1.88851 1.85615 1.95769 1.90623 1.89927 1.92723 1.92883 1.93961 1.88912 1.88936 1.88822 1.93258 1.93540 1.92464 1.89193 1.88352 1.89440 2.11079 2.06102 2.11136 2.06418 2.17486 2.04414 1.95587 1.80753 1.89430 1.95000 1.95317 1.89632 1.83226 1.92580 1.86815 1.97933 1.93046 1.92283 2.09161 2.07199 2.11957 2.11314 2.06897 2.10100 2.16397 1.97714 2.14014 2.09569 2.08723 2.10023 2.09011 2.09262 2.10045 1.93527 1.91368 1.93140 1.89329 1.89635 1.89289 1.94370 1.90167 1.93594 1.89136 1.90092 1.88894 1.93608 1.94586 1.90048 1.89969 1.89239 1.88800 1.19198 -0.98832 -2.86645 0.58810 2.74186 -1.68355 0.71531 -3.04803 -1.49755 1.02230 2.99752 -0.76582 1.50285 -1.64526 1.35045 -2.82829 -0.81537 -2.78152 1.36305 -0.72928 0.00644 3.08255 1.37205 -2.74590 -0.70791 -1.14426 1.02097 3.05896 3.13454 1.04488 -1.05169 1.00858 -1.08108 3.10553 -1.09850 3.09503 0.99845 -1.09192 1.00904 3.10786 1.07025 -3.11198 -1.01316 -3.10184 -1.00089 1.09793 -3.13115 0.01377 0.01715 -3.12112 -3.13342 0.01414 0.00165 -3.13397 -0.02400 3.13078 3.11452 -0.01389 0.63702 -2.56903 -2.50128 0.57585 0.97196 -1.14827 3.05316 -1.04768 3.11527 1.03352 3.10456 0.98432 -1.09742 1.02739 3.11761 -1.07828 3.13096 -1.06200 1.02530 -0.98198 1.10824 -3.08764 -1.03166 -3.11700 1.08856 -3.08144 1.11639 -0.96122 1.02737 -1.05798 -3.13560 -0.01415 3.13593 3.12130 -0.01180 0.01198 -3.12771 3.14015 0.00046 0.00743 -3.13607 3.14046 -0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001561 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.287635e-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 1.9527 1.651 1.6075 1.6491 1.3883 1.4598 1.4727 1.3333 1.2183 1.4823 1.0175 1.5302 1.5272 1.0923 1.0941 1.0952 1.0929 1.0957 1.093 1.0933 1.4029 1.391 1.4008 1.4949 1.5144 1.0901 1.0925 1.5166 1.5204 1.0919 1.3923 1.0826 1.3904 1.0834 1.3948 1.0841 1.0838 1.0926 1.0931 1.094 1.0899 1.0937 1.0925 1.0925 1.0925 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 114.8937 117.0093 115.9776 98.1716 103.5322 104.9451 122.7886 125.1394 118.5805 124.9055 112.6254 113.29 111.8744 108.2045 106.3506 112.1669 109.2192 108.8195 110.4227 110.5134 111.1311 108.2387 108.2525 108.187 110.7283 110.8903 110.2735 108.4 107.9177 108.5412 120.9368 118.09 120.9721 118.269 124.6082 117.1225 112.0638 103.5643 108.5356 111.7259 111.9082 108.6507 104.9805 110.3387 107.0375 113.4079 110.6068 110.1708 119.8405 118.7164 121.4422 121.0739 118.5436 120.3782 123.9871 113.2811 122.6208 120.0745 119.5889 120.3348 119.7546 119.8977 120.3475 110.8822 109.6454 110.6618 108.4776 108.6534 108.4551 111.3658 108.9578 110.9208 108.3674 108.9135 108.2288 110.9288 111.4899 108.8895 108.8442 108.4257 108.1745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 68.2712 -56.648 -164.2581 33.7073 157.1092 -96.4517 40.9673 -174.6301 -85.8225 58.5801 171.7293 -43.868 86.1143 -94.2559 77.3689 -162.0558 -46.7236 -159.3666 78.1005 -41.7819 0.3773 176.6283 78.6185 -157.3233 -40.5552 -65.5818 58.4764 175.2445 179.5972 59.8685 -60.2561 57.7884 -61.9403 177.9352 -62.9369 177.3344 57.2098 -62.567 57.8094 178.0625 61.3157 -178.3079 -58.0548 -177.7282 -57.3518 62.9013 -179.3977 0.7915 0.9833 -178.8276 -179.5353 0.8065 0.0943 -179.5638 -1.3755 179.3801 178.4496 -0.7948 36.5031 -147.1876 -143.3098 32.9996 55.6888 -65.7922 174.9323 -60.0285 178.4905 59.215 177.8783 56.3973 -62.8782 58.8582 178.6183 -61.7876 179.3824 -60.8575 58.7366 -56.2706 63.4895 -176.9164 -59.1229 -178.605 62.3555 -176.5661 63.9518 -55.0877 58.8507 -60.6313 -179.6708 -0.8111 179.6757 178.8375 -0.6757 0.6866 -179.205 179.9172 0.0256 0.4258 -179.6831 179.9354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0580735095 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 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4.794274 5.657070 5.498233 7.052900 1.386932 2.421469 4.945165 5.680209 0.000000 5.725782 4.728434 3.658369 4.241329 3.559603 2.820046 5.929341 7.177266 7.265895 8.289097 2.396579 1.394769 5.165027 4.801095 2.768437 0.000000 5.400499 3.754638 2.949324 3.018423 1.317458 1.208659 4.413707 5.789250 6.108685 6.575498 2.559130 1.490609 4.127660 2.391639 3.818932 2.461179 0.000000 4.940013 4.690697 3.634651 4.855762 4.997056 4.995782 6.100737 7.028543 6.870314 8.404854 2.400029 2.794172 5.750386 6.427327 1.385501 2.396694 4.282500 0.000000 5.806801 5.225154 4.139956 4.997671 4.727617 4.193229 6.583942 7.694857 7.651277 8.954552 2.773463 2.420848 5.848050 6.059898 2.402990 1.383889 3.753269 1.387742 0.000000 6.771561 4.882488 4.324613 4.794960 2.359107 4.130268 4.209811 5.085542 5.209291 5.167186 4.950615 4.652314 5.938544 1.513076 6.250909 5.802740 3.582821 7.131129 6.941204 0.000000 6.176275 4.330194 4.424672 3.507837 2.446221 3.206975 3.938083 5.172950 5.936753 5.209349 4.935631 4.431374 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1.093263 6.990286 7.883004 6.595941 7.019570 7.657939 9.240661 7.718073 9.047712 9.761767 6.645160 6.573886 6.051434 2.500992 3.690893 2.560603 3.147039 3.769570 1.769975 1.774734 0.000000 4.397839 3.532002 4.343637 2.016430 4.171556 3.372467 4.408094 5.832841 6.773572 6.492066 4.416776 4.054217 1.090141 4.578398 5.404429 4.806819 3.580184 5.995127 5.733319 5.914073 3.817771 2.168900 5.997225 4.410363 7.783729 6.871983 6.651799 6.595034 6.148006 7.535306 0.000000 2.993682 2.898231 4.100837 2.082916 5.008670 4.681248 3.992578 5.195932 6.253903 5.992189 4.321003 4.487791 1.092467 5.699671 4.996494 5.273130 4.518983 5.726101 5.847581 6.833535 5.010131 2.172921 5.046084 4.401436 7.155051 6.631341 6.064678 6.385841 5.590675 6.921771 1.773023 0.000000 7.252416 5.385992 4.826026 4.486113 2.074493 2.477952 5.444427 6.644297 6.722178 7.134031 4.879241 3.973131 5.308197 1.091930 6.193493 4.765522 2.558330 6.711984 6.102253 2.158291 2.156133 5.792340 7.461949 4.628803 7.745634 6.069300 6.700862 6.547574 7.384542 8.109738 4.920401 6.245281 0.000000 3.448959 3.518001 2.579606 4.448630 4.940384 5.707752 4.737429 5.160412 4.855313 6.679441 2.133988 3.400806 5.512358 6.377102 1.082603 3.864820 4.697341 2.164029 3.404887 6.817364 6.898553 6.666236 5.003951 5.220064 5.554946 5.310048 3.849124 7.079388 7.117191 7.214813 5.956347 5.269238 6.959039 0.000000 6.517255 5.511753 4.563878 4.801016 3.809431 2.586073 6.708981 7.919692 7.897552 9.077167 3.384590 2.141585 5.501257 4.826794 3.865874 1.083382 2.627541 3.394515 2.151872 5.898954 5.617414 6.861155 8.243274 6.524455 8.925115 7.743001 7.260182 8.994692 9.313684 9.992030 4.982878 5.746248 4.551303 4.948065 0.000000 5.434164 5.547211 4.527466 5.952569 6.065407 6.097161 6.955979 7.579469 7.269356 9.077799 3.388591 3.889836 6.801983 7.522805 2.145804 3.394257 5.382410 1.084143 2.155947 8.156344 8.226444 8.197956 7.448425 7.305824 7.988249 7.588502 6.257116 9.401944 9.460342 9.674632 6.907665 6.473242 7.782593 2.492433 4.295182 0.000000 6.696479 6.306515 5.255023 6.082651 5.639107 4.910970 7.725089 8.692036 8.505776 10.066633 3.867165 3.408585 6.789302 6.915949 3.398493 2.147096 4.617982 2.155757 1.083752 7.787738 7.716431 8.270088 8.775186 7.811920 9.399691 8.576646 7.630014 10.189070 10.370625 10.842878 6.499875 6.665624 6.827040 4.306542 2.478504 2.489867 0.000000 7.504109 5.616542 4.689891 5.410683 2.606401 4.361669 5.282941 6.027320 5.588751 6.502642 5.033021 4.637994 6.612045 2.162264 6.196177 5.583920 3.747120 6.911899 6.648919 1.092627 3.484011 7.013379 6.980704 4.427373 6.451281 4.695937 5.615271 5.794845 7.091912 7.266317 6.577698 7.461397 2.484760 6.725125 5.698409 7.880086 7.463632 0.000000 7.967925 6.020388 5.546837 5.596507 3.337865 4.814105 5.381117 6.163903 6.046829 6.253287 6.102845 5.672441 6.550676 2.147022 7.398304 6.719414 4.480230 8.208543 7.913463 1.093075 2.792581 6.596068 7.186015 4.385161 6.878936 5.127215 6.350996 5.383361 6.677224 7.065169 6.500254 7.538020 2.512149 7.898542 6.743975 9.228011 8.754552 1.773609 0.000000 6.503171 4.603897 4.093663 4.572955 2.628427 4.682381 3.862863 4.519394 4.290677 4.800586 4.889330 4.830940 5.739936 2.160570 6.122307 6.062487 3.955056 7.117572 7.094829 1.094039 2.792085 5.863598 5.541187 2.924595 5.153777 3.393050 4.579903 4.045414 5.368466 5.591236 5.942080 6.609254 3.067945 6.458882 6.367567 8.085780 8.048851 1.776350 1.774505 0.000000 5.945269 4.241026 4.498516 2.944980 2.720358 2.660244 4.298788 5.691999 6.333272 6.033156 4.839769 4.204660 3.254789 2.169585 6.193882 5.214169 2.886548 6.909899 6.492788 3.484017 1.089935 3.433146 6.346226 3.644220 7.372867 5.964556 6.451461 5.642808 5.933336 7.114012 2.904958 4.317108 2.503411 6.825612 5.187419 7.973829 7.321348 4.312847 3.799964 3.776752 0.000000 7.171293 5.338691 5.482963 4.370143 3.396049 3.961383 4.882758 6.035654 6.539215 6.037021 6.023913 5.462621 4.803798 2.142013 7.414296 6.523843 4.065059 8.213373 7.827053 2.807914 1.093676 4.603367 6.886616 3.987362 7.484677 5.933181 6.870749 5.361035 6.029155 7.047039 4.606010 5.888850 2.480553 7.977013 6.463360 9.284207 8.667590 3.797168 2.618641 3.179838 1.770685 0.000000 5.532074 3.697327 4.039077 3.006816 2.740163 3.878297 3.113243 4.305663 4.921365 4.451090 4.843875 4.650053 3.684665 2.165962 6.195115 5.919785 3.545772 7.187063 7.071219 2.769138 1.092475 3.508252 5.124266 2.245357 5.892409 4.467649 5.257637 3.932030 4.478944 5.502310 3.855203 4.704814 3.068258 6.598044 6.148490 8.212601 8.030775 3.775157 3.107378 2.575723 1.775777 1.771196 0.000000 4.871743 3.738826 4.910509 2.707892 4.602802 4.767935 3.582687 4.824212 6.022323 4.900755 5.616328 5.536537 2.160804 4.467326 6.768614 6.651675 4.741038 7.706848 7.655391 5.414721 3.146960 1.092511 5.175290 3.399235 6.915840 6.024764 6.316878 4.866722 4.353226 5.953441 2.522336 3.079364 5.112834 7.085436 6.905264 8.643577 8.562159 6.360800 5.738150 5.187437 2.700280 3.621573 2.684786 0.000000 3.684735 3.196087 4.745697 2.793247 5.416223 5.791310 3.119363 4.090280 5.491164 4.271581 5.580636 5.894782 2.167751 5.651347 6.483374 7.022487 5.517729 7.528994 7.766905 6.454207 4.554791 1.092469 4.087343 3.449177 6.257814 5.810245 5.753074 4.635642 3.571242 5.206687 3.080739 2.512589 6.432290 6.556472 7.497116 8.328432 8.710539 7.319791 6.936573 5.993251 4.206469 5.185567 3.848696 1.777100 0.000000 4.873506 4.398890 5.772209 3.396394 5.915033 5.632874 4.643122 5.784907 7.110756 5.954124 6.296934 6.266841 2.136397 5.999146 7.233822 7.187295 5.732932 8.050175 8.028001 7.075858 4.767204 1.094358 5.820738 4.776927 7.947016 7.327155 7.293901 6.174868 5.231794 6.918406 2.487453 2.514808 6.536455 7.506412 7.446471 8.882444 8.847695 7.961033 7.457442 6.863757 4.084475 5.256377 4.412079 1.773978 1.771135 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:1.1996,-2.7699,.9456;.9013,-.9389,.3362;-.1996,-.7833,-.8842;.2275,.0782,1.3828;-1.0451,1.8448,-.7272;-2.509,2.0263,.9764;2.2273,-.1432,-.2366;3.2697,-.745,-1.1016;2.816,-.8388,-2.56;4.5491,.0746,-.9478;-1.5552,-1.0265,-.7094;-2.414,-.0204,-.242;.4342,.0561,2.8278;-.5926,3.2354,-.5527;-2.0385,-2.2937,-1.0183;-3.7697,-.3305,-.074;-1.9875,1.3734,.0899;-3.3936,-2.5744,-.8658;-4.2615,-1.5925,-.3883;.037,3.6122,-1.88;.368,3.3351,.6215;1.768,.6561,3.2209;3.4471,-1.7511,-.7148;2.0339,.8309,-.4579;3.6045,-1.279,-3.1776;2.5865,.1565,-2.9553;1.9207,-1.4584,-2.655;4.3938,1.1038,-1.2901;4.8705,.1031,.0965;5.3528,-.3615,-1.5471;-.4009,.6405,3.2145;.3315,-.9737,3.1776;-1.4821,3.84,-.3639;-1.3422,-3.0446,-1.3694;-4.435,.4401,.2964;-3.7668,-3.5619,-1.1128;-5.3162,-1.8078,-.263;-.6846,3.5157,-2.6947;.3806,4.6492,-1.8425;.8963,2.9703,-2.0957;-.1001,3.0002,1.5471;.6698,4.379,.746;1.2658,2.7388,.4428;1.8689,1.6718,2.8315;2.6018,.053,2.854;1.8303,.6964,4.3127; 0.2818884 0.2187867 0.1756746 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= 659 659 659 659 659 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= 1.32D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.34D-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 1.10237524e+00 1.25118725e+00 -4.32405297e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 0.009309060 0.010820230 0.005221322 -0.002237904 -0.006555863 0.001302128 0.005456531 -0.009069138 0.004233825 -0.006688410 -0.003017034 0.000412069 0.005174732 -0.005167496 0.009787351 -0.006428280 -0.001074965 -0.016646985 -0.002161511 -0.000600311 -0.004874324 0.005027807 -0.001274520 0.003599423 -0.001488728 0.000342241 0.004591863 0.002568796 -0.003366365 -0.001203038 -0.006091052 0.006311342 0.000149609 -0.000760639 -0.001848824 -0.001488696 0.004232633 0.004556397 -0.009485804 -0.001618009 -0.009190817 -0.004815191 0.001894180 0.001243676 0.004716021 -0.004245718 0.001249323 -0.002966241 0.001056038 0.009623307 0.007358570 0.000142842 0.004310704 0.002502176 -0.003150920 0.003010688 -0.000929612 -0.000320013 -0.003407556 0.003066593 0.003192402 0.000691949 -0.003583346 0.003108554 -0.002386830 -0.001287449 0.000400327 0.000279688 -0.000075926 -0.002034352 0.001154156 -0.000236667 0.001962222 -0.000792620 0.001063061 -0.001493541 -0.001246001 -0.000965949 -0.000922424 0.001501202 -0.000047559 -0.001891246 -0.000904498 -0.000034356 0.000502769 0.000654186 -0.001891547 0.001220962 -0.000290895 0.001719406 -0.001922284 -0.000471767 -0.000131701 -0.000448517 0.000683990 0.000979369 -0.000423654 0.002531120 0.000172878 0.001018675 -0.001217169 -0.000301024 0.000186777 -0.001593583 -0.001079044 -0.000030870 0.001232732 0.000955216 -0.001060834 0.001168323 -0.000219225 -0.001203047 0.001579965 0.000743745 -0.000042010 -0.001683298 -0.001401854 0.001621555 0.001420975 0.000198055 -0.001119851 0.002174289 0.000665735 -0.000641614 -0.002048289 -0.000655254 0.000773875 0.000786384 0.001032294 -0.001839116 -0.001321278 0.000247949 0.000313371 -0.000149762 0.001604016 0.001100436 0.001352013 -0.002001884 0.016646985 0.003587018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1681.73683757532 -1681.73683842700 -0.000000851681 -1681.73683841599 0.000000011008 -1681.73683843932 -0.000000023330 -1681.73683843957 -0.000000000247 -1681.73683844004 -0.000000000474 -1681.73683843976 0.000000000282 -1681.73683843976 0.000000000001 -1681.73683843993 -0.000000000172 -1681.73683844 9 1.676612606412e+03 -8.735520924832e+03 2.988039372994e+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) PT189978.700S 2024-09-17T16:41:42.000 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 -0.240811 -0.308404 0.023557 -0.029136 0.137742 -0.285341 -0.083046 -0.032255 -0.562088 -0.531126 -0.088098 1.346771 -0.206796 0.007709 -0.123035 -0.186870 -0.790243 -0.407329 -0.347400 -0.541327 -0.423818 -0.526526 0.182696 0.315031 0.154436 0.153958 0.171799 0.154674 0.155002 0.158711 0.187297 0.203853 0.182736 0.179862 0.167213 0.166693 0.162990 0.167126 0.166103 0.158198 0.179779 0.162161 0.157254 0.163414 0.181134 0.165752 -0.00000 -88.80743 -77.19415 -19.16947 -19.16539 -19.15557 -19.11856 -14.32461 -10.31533 -10.25489 -10.23375 -10.22898 -10.21202 -10.20156 -10.18900 -10.18735 -10.18376 -10.18146 -10.16000 -10.15932 -10.15837 -10.15679 -10.15402 -7.89546 -6.67525 -5.85988 -5.85213 -5.85195 -4.83789 -4.83709 -4.83517 -1.11427 -1.09093 -1.04629 -1.02673 -0.92307 -0.87192 -0.80495 -0.78813 -0.77161 -0.75942 -0.75527 -0.72483 -0.69457 -0.68686 -0.66924 -0.65290 -0.63106 -0.61319 -0.59868 -0.58142 -0.55977 -0.54452 -0.52952 -0.52441 -0.50086 -0.49007 -0.48166 -0.47677 -0.47066 -0.46405 -0.45263 -0.44701 -0.44442 -0.43913 -0.43527 -0.42066 -0.41721 -0.40927 -0.40088 -0.39294 -0.38819 -0.38553 -0.38416 -0.37894 -0.37601 -0.37433 -0.36880 -0.36202 -0.35899 -0.35219 -0.34449 -0.33927 -0.33629 -0.32978 -0.31785 -0.30849 -0.29674 -0.28021 -0.26866 -0.25929 -0.25039 -0.24387 -0.05288 -0.02348 -0.00183 0.01111 0.01239 0.01652 0.02183 0.02625 0.02816 0.03028 0.03261 0.03538 0.04163 0.04431 0.04597 0.04730 0.05254 0.05672 0.06107 0.06268 0.06386 0.06628 0.06877 0.07406 0.07630 0.07985 0.08231 0.08596 0.09089 0.09303 0.09535 0.09958 0.10284 0.10402 0.10597 0.10722 0.11302 0.11442 0.11913 0.12359 0.12547 0.12589 0.12766 0.13182 0.13430 0.13792 0.14257 0.14487 0.14587 0.14818 0.15273 0.15439 0.15887 0.16143 0.16597 0.16840 0.17359 0.17630 0.18004 0.18236 0.18241 0.18601 0.18672 0.19041 0.19456 0.19919 0.20101 0.20445 0.20545 0.20903 0.21057 0.21459 0.21499 0.22037 0.22212 0.22606 0.22719 0.22823 0.23121 0.23604 0.23693 0.23930 0.24145 0.24338 0.24636 0.24947 0.25379 0.25461 0.25599 0.25810 0.26282 0.26470 0.26665 0.27268 0.27410 0.27807 0.27945 0.28448 0.28692 0.29070 0.29230 0.29395 0.29801 0.29946 0.30857 0.31513 0.31603 0.32476 0.32817 0.33198 0.33715 0.34136 0.34258 0.34903 0.35208 0.35490 0.35761 0.36317 0.36898 0.36936 0.37405 0.37857 0.38215 0.38641 0.39422 0.39779 0.39899 0.40484 0.40697 0.41064 0.41414 0.41994 0.42818 0.43721 0.43837 0.44120 0.45235 0.45775 0.46150 0.46697 0.46984 0.47462 0.48146 0.48910 0.49747 0.50267 0.51406 0.52758 0.53068 0.53560 0.54496 0.54707 0.55208 0.55496 0.55946 0.56299 0.56974 0.57583 0.58004 0.58574 0.59204 0.59314 0.59970 0.60328 0.61360 0.61627 0.63067 0.63230 0.63980 0.64311 0.64519 0.65386 0.65597 0.65739 0.66511 0.67040 0.67639 0.68142 0.68279 0.69325 0.69473 0.70316 0.70516 0.70745 0.71658 0.71848 0.72408 0.72917 0.73045 0.73413 0.73851 0.74310 0.74783 0.75005 0.75209 0.75575 0.76953 0.77285 0.77417 0.78477 0.79007 0.79350 0.80423 0.80692 0.80932 0.81881 0.82381 0.82803 0.83794 0.84380 0.85263 0.85430 0.86070 0.86485 0.87474 0.87548 0.89023 0.90032 0.90879 0.92473 0.92959 0.93451 0.94593 0.94754 0.96097 0.97379 0.97955 0.98693 0.99714 1.01468 1.02810 1.03046 1.04414 1.04653 1.05833 1.06309 1.06779 1.08106 1.08696 1.09598 1.10180 1.11231 1.11945 1.13207 1.14121 1.16217 1.16660 1.17938 1.18734 1.19368 1.20040 1.20924 1.21678 1.22471 1.23925 1.24906 1.26147 1.27333 1.28992 1.30336 1.31981 1.32344 1.32606 1.33768 1.34255 1.35492 1.36511 1.37777 1.38806 1.40986 1.41262 1.43093 1.43854 1.45341 1.46123 1.46991 1.47421 1.49329 1.49648 1.50762 1.51198 1.51570 1.52186 1.52647 1.53489 1.53848 1.54237 1.54605 1.55707 1.56477 1.56873 1.57360 1.57773 1.57920 1.58314 1.59654 1.59795 1.60662 1.61260 1.61429 1.62690 1.63227 1.63657 1.64668 1.64941 1.65975 1.66109 1.66863 1.67282 1.67721 1.68156 1.68766 1.69445 1.70597 1.72230 1.72531 1.73192 1.73739 1.75013 1.76390 1.76634 1.77580 1.78032 1.78391 1.79261 1.80766 1.81099 1.81584 1.82252 1.82705 1.83170 1.84567 1.85769 1.86616 1.87328 1.88324 1.88800 1.90518 1.91120 1.92620 1.93271 1.93726 1.94392 1.94929 1.95827 1.96923 1.97516 1.98144 1.98659 1.99469 2.00459 2.01132 2.02183 2.03074 2.04098 2.05606 2.06154 2.07071 2.07938 2.09736 2.11221 2.11844 2.12936 2.13857 2.14515 2.15027 2.15732 2.17196 2.19042 2.20346 2.24657 2.26000 2.26957 2.27806 2.28407 2.31658 2.31677 2.33733 2.34418 2.34882 2.35413 2.37043 2.38812 2.39308 2.40943 2.41686 2.45052 2.45954 2.47763 2.48294 2.48732 2.49713 2.50605 2.50994 2.51407 2.53322 2.53425 2.54169 2.54336 2.55412 2.56023 2.57977 2.58548 2.58859 2.59824 2.60473 2.61414 2.61970 2.62582 2.63420 2.64372 2.65698 2.66995 2.67925 2.69086 2.69698 2.70188 2.70918 2.72154 2.73268 2.73703 2.74367 2.75084 2.75807 2.76841 2.77192 2.77817 2.78632 2.79877 2.80764 2.82895 2.83091 2.83573 2.84107 2.85547 2.85846 2.87019 2.87898 2.88735 2.89987 2.91168 2.91770 2.92821 2.93082 2.94128 2.94816 2.96256 2.98673 2.99280 2.99697 3.01524 3.02820 3.04288 3.07424 3.10279 3.12612 3.13513 3.14427 3.17119 3.18826 3.19685 3.21237 3.21734 3.25258 3.26952 3.29698 3.33326 3.33974 3.34687 3.36540 3.37854 3.41992 3.43055 3.44188 3.54632 3.56327 3.58838 3.61725 3.63676 3.70584 3.78713 3.79686 3.79970 3.80521 3.81483 3.82282 3.82547 3.84358 3.84984 3.85415 3.85689 3.86538 4.00342 4.00507 4.01468 4.03383 4.06353 4.10253 4.12455 4.18138 4.18531 4.23037 4.24265 4.30905 4.31849 4.37024 4.42303 4.81200 4.83794 5.10650 5.11358 5.16210 5.17774 5.23712 5.25050 5.26148 5.41720 5.55032 5.64477 5.71794 5.91773 7.27984 8.02756 14.00926 14.07613 14.11463 17.39235 17.40749 17.54228 23.60846 23.82418 23.82973 23.86304 23.87530 23.94899 23.96633 23.97680 23.98191 23.98903 24.00054 24.02016 24.05517 24.09020 24.18431 35.55601 49.92320 49.95034 49.97872 50.02936 163.41554 189.23169 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 -0.304934 -0.360212 0.002597 -0.039271 0.195803 -0.269027 -0.034509 -0.022581 -0.585087 -0.496033 0.291309 1.354819 -0.153151 0.066204 -0.183461 -0.317399 -1.133465 -0.328825 -0.337806 -0.556590 -0.440967 -0.562660 0.177685 0.308098 0.158858 0.157764 0.168165 0.153327 0.155830 0.158034 0.194284 0.200969 0.185927 0.181596 0.170597 0.169306 0.165603 0.166552 0.166322 0.163085 0.183066 0.164198 0.154473 0.163897 0.180026 0.167585 -0.00000 9.07297935e-01 1.41537540e+00 -7.47013848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3061 3.5975 -1.8987 4.6761 -136.9759 -146.2775 -144.7095 16.4128 0.7404 2.1233 5.6784 -3.6232 -2.0552 16.4128 0.7404 2.1233 -17.9410 74.7827 37.4517 -17.1543 -32.0729 -32.1759 23.6761 11.4403 -40.2218 12.3254 -4415.5167 -3190.2865 -1810.5357 115.5127 -45.5062 122.3611 22.3991 0.9957 12.8587 -1340.9327 -1149.6279 -890.1266 16.7965 40.1253 1.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1681.7368384 3.108E-9 5.255E-6 -5.2715492,7.5959353,-2.3243862,-9.0631195,-5.8215712,1.981772 C01 [X(C15H24N1O4P1S1)] -0.0341824 -1.8393568 0.010247 0.000007473 0.000005670 0.000004334 -0.000028342 -0.000000899 -0.000000430 0.000016972 0.000012217 0.000005367 0.000000206 -0.000005589 0.000007929 -0.000002969 -0.000008680 0.000014129 -0.000001069 -0.000002250 0.000005856 0.000015476 -0.000005897 -0.000020095 -0.000000469 -0.000000286 0.000012728 0.000000852 0.000001438 -0.000000526 0.000000512 0.000002403 -0.000002135 -0.000007042 -0.000006079 -0.000008284 -0.000001788 0.000004466 0.000004464 0.000004234 0.000006601 -0.000013468 0.000002150 -0.000004300 -0.000007747 0.000001642 -0.000001881 0.000002668 -0.000002058 -0.000005968 -0.000001577 0.000001431 0.000004597 -0.000015928 -0.000003382 0.000001229 0.000000648 -0.000001740 0.000002880 0.000001853 0.000000062 -0.000004363 0.000002974 0.000000826 0.000001099 -0.000001270 -0.000001501 0.000000344 0.000001412 0.000001079 0.000002303 -0.000002635 -0.000001710 0.000000174 0.000005126 0.000003988 0.000002088 -0.000000808 0.000001605 0.000001216 -0.000000441 0.000001394 0.000001985 0.000000435 0.000001862 -0.000000383 -0.000001162 0.000001712 0.000001738 -0.000002324 0.000002267 0.000002031 -0.000000715 -0.000003668 -0.000001746 0.000000913 -0.000003213 0.000000489 0.000000915 -0.000001039 0.000000362 0.000003938 0.000000187 0.000000296 -0.000000708 -0.000001616 -0.000002166 0.000000869 -0.000000600 0.000000088 0.000000437 -0.000002531 -0.000001568 0.000001281 0.000000936 -0.000001088 0.000002533 0.000002718 -0.000001572 0.000001606 0.000002217 0.000000595 0.000002276 0.000000073 -0.000000561 0.000000871 -0.000002076 -0.000001937 0.000001543 -0.000002869 -0.000001709 -0.000002317 -0.000000310 0.000000342 -0.000000850 0.000000008 0.000000362 -0.000001225 -0.000001894 0.000001911 -0.000002460 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:2.4542,1.8418,.8132;1.2951,.3513,.3154;-.1586,.3103,1.0969;.7436,.3279,-1.1943;-1.7865,-1.2101,-.5417;-2.4522,.0669,-2.275;1.9109,-1.1578,.5666;2.6908,-1.568,1.7585;1.7887,-1.8409,2.964;3.533,-2.7851,1.3819;-1.1538,1.2544,.8834;-2.0773,1.105,-.162;1.4737,.8097,-2.3631;-1.8492,-2.4358,-1.3556;-1.2136,2.3483,1.7405;-3.0505,2.0977,-.3345;-2.1038,-.048,-1.1132;-2.203,3.3122,1.5656;-3.1215,3.1898,.5231;-1.9555,-3.5679,-.3519;-.6263,-2.5373,-2.2533;2.5335,-.1725,-2.8165;3.3588,-.7354,1.9904;1.3037,-1.8926,.2107;2.387,-2.1482,3.8268;1.0772,-2.6421,2.7373;1.2211,-.949,3.2412;2.8921,-3.6291,1.1037;4.1902,-2.5584,.5386;4.1496,-3.0961,2.2294;.6953,.9392,-3.1153;1.8986,1.7883,-2.128;-2.7561,-2.3721,-1.9605;-.4781,2.4309,2.5306;-3.7595,1.9919,-1.1468;-2.249,4.1604,2.2392;-3.8902,3.9402,.3798;-2.8407,-3.4486,.2773;-2.0321,-4.5216,-.8805;-1.0707,-3.5982,.2908;-.5502,-1.6779,-2.9193;-.708,-3.4407,-2.8643;.2883,-2.6075,-1.66;2.0973,-1.155,-3.0112;3.3252,-.2793,-2.0713;2.9845,.1956,-3.7432; Gaussian 16 GINC-HAMILTON33 ALCAMI Optimization Isofenphos CONF129 octanol 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:2.4542,1.8418,.8132;1.2951,.3513,.3154;-.1586,.3103,1.0969;.7436,.3279,-1.1943;-1.7865,-1.2101,-.5417;-2.4522,.0669,-2.275;1.9109,-1.1578,.5666;2.6908,-1.568,1.7585;1.7887,-1.8409,2.964;3.533,-2.7851,1.3819;-1.1538,1.2544,.8834;-2.0773,1.105,-.162;1.4737,.8097,-2.3631;-1.8492,-2.4358,-1.3556;-1.2136,2.3483,1.7405;-3.0505,2.0977,-.3345;-2.1038,-.048,-1.1132;-2.203,3.3122,1.5656;-3.1215,3.1898,.5231;-1.9555,-3.5678,-.3519;-.6263,-2.5373,-2.2533;2.5335,-.1725,-2.8165;3.3588,-.7354,1.9904;1.3037,-1.8926,.2107;2.387,-2.1482,3.8268;1.0772,-2.6421,2.7373;1.2211,-.949,3.2412;2.8921,-3.6291,1.1037;4.1902,-2.5584,.5386;4.1496,-3.0961,2.2294;.6953,.9392,-3.1153;1.8986,1.7883,-2.128;-2.7561,-2.3721,-1.9605;-.4781,2.4309,2.5306;-3.7595,1.9919,-1.1468;-2.249,4.1604,2.2392;-3.8902,3.9402,.3798;-2.8407,-3.4486,.2773;-2.0321,-4.5216,-.8805;-1.0707,-3.5982,.2908;-.5502,-1.6779,-2.9193;-.708,-3.4407,-2.8643;.2883,-2.6075,-1.66;2.0973,-1.155,-3.0112;3.3252,-.2793,-2.0713;2.9845,.1956,-3.7432; Optimization Isofenphos CONF129 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1.9527 1.651 1.6075 1.6491 1.3883 1.4598 1.4727 1.3333 1.2183 1.4823 1.0175 1.5302 1.5272 1.0923 1.0941 1.0952 1.0929 1.0957 1.093 1.0933 1.4029 1.391 1.4008 1.4949 1.5144 1.0901 1.0925 1.5166 1.5204 1.0919 1.3923 1.0826 1.3904 1.0834 1.3948 1.0841 1.0838 1.0926 1.0931 1.094 1.0899 1.0937 1.0925 1.0925 1.0925 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46 114.8937 117.0093 115.9776 98.1716 103.5322 104.9451 122.7886 125.1394 118.5805 124.9055 112.6254 113.29 111.8744 108.2045 106.3506 112.1669 109.2192 108.8195 110.4227 110.5134 111.1311 108.2387 108.2525 108.187 110.7283 110.8903 110.2735 108.4 107.9177 108.5412 120.9368 118.09 120.9721 118.269 124.6082 117.1225 112.0638 103.5643 108.5356 111.7259 111.9082 108.6507 104.9805 110.3387 107.0375 113.4079 110.6068 110.1708 119.8405 118.7164 121.4422 121.0739 118.5436 120.3782 123.9871 113.2811 122.6208 120.0745 119.5889 120.3348 119.7546 119.8977 120.3475 110.8822 109.6454 110.6618 108.4776 108.6534 108.4551 111.3658 108.9578 110.9208 108.3674 108.9135 108.2288 110.9288 111.4899 108.8895 108.8442 108.4257 108.1745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 68.2712 -56.648 -164.2581 33.7073 157.1092 -96.4517 40.9673 -174.6301 -85.8225 58.5801 171.7293 -43.868 86.1143 -94.2559 77.3689 -162.0558 -46.7236 -159.3666 78.1005 -41.7819 0.3773 176.6283 78.6185 -157.3233 -40.5552 -65.5818 58.4764 175.2445 179.5972 59.8685 -60.2561 57.7884 -61.9403 177.9352 -62.9369 177.3344 57.2098 -62.567 57.8094 178.0625 61.3157 -178.3079 -58.0548 -177.7282 -57.3518 62.9013 -179.3977 0.7915 0.9833 -178.8276 -179.5353 0.8065 0.0943 -179.5638 -1.3755 179.3801 178.4496 -0.7948 36.5031 -147.1876 -143.3098 32.9996 55.6888 -65.7922 174.9323 -60.0285 178.4905 59.215 177.8783 56.3973 -62.8782 58.8582 178.6183 -61.7876 179.3824 -60.8575 58.7366 -56.2706 63.4895 -176.9164 -59.1229 -178.605 62.3555 -176.5661 63.9518 -55.0877 58.8507 -60.6313 -179.6708 -0.8111 179.6757 178.8375 -0.6757 0.6866 -179.205 179.9172 0.0256 0.4258 -179.6831 179.9354 -0.1735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00204 0.00221 0.00270 0.00283 0.00317 0.00332 0.00362 0.00552 0.00601 0.00801 0.00991 0.01080 0.01300 0.01742 0.01768 0.02101 0.02243 0.02466 0.02737 0.02799 0.03039 0.03720 0.03952 0.04225 0.04314 0.04366 0.04378 0.04434 0.04454 0.04460 0.04472 0.04530 0.04571 0.04596 0.04951 0.05066 0.05454 0.05863 0.06097 0.06767 0.07391 0.08328 0.08708 0.09663 0.10461 0.10778 0.11390 0.12105 0.12108 0.12154 0.12172 0.12273 0.12390 0.12418 0.12515 0.12557 0.12724 0.12901 0.12936 0.13452 0.13625 0.13856 0.14541 0.14610 0.14682 0.14760 0.14886 0.15923 0.16400 0.16554 0.17766 0.18099 0.18547 0.18871 0.18979 0.19218 0.19366 0.19445 0.20412 0.21343 0.22292 0.22714 0.24297 0.24521 0.26348 0.27146 0.27720 0.28141 0.28680 0.29018 0.29568 0.30573 0.31254 0.31780 0.32293 0.32892 0.33059 0.33281 0.33298 0.33411 0.33452 0.33500 0.33525 0.33625 0.33658 0.33843 0.33922 0.34027 0.34076 0.34290 0.34406 0.34539 0.34614 0.34875 0.34984 0.35688 0.35807 0.36080 0.36230 0.36305 0.38446 0.39057 0.41193 0.44185 0.44567 0.45811 0.46474 0.47877 0.50932 0.79911 1.67922 Angle between quadratic step and forces= 73.92 degrees. 1 2 0.00101406 0.00000034 0.00000015 0.00000002 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 3.69002 3.11985 3.03772 3.11633 2.62349 2.75867 2.78302 2.51957 2.30220 2.80113 1.92282 2.89162 2.88594 2.06422 2.06748 2.06972 2.06533 2.07055 2.06538 2.06597 2.65105 2.62856 2.64719 2.82504 2.86185 2.06007 2.06446 2.86603 2.87317 2.06345 2.63104 2.04582 2.62753 2.04730 2.63571 2.04873 2.04799 2.06477 2.06561 2.06743 2.05968 2.06675 2.06448 2.06455 2.06447 2.06804 2.00527 2.04220 2.02419 1.71342 1.80698 1.83164 2.14307 2.18409 2.06962 2.18001 1.96568 1.97728 1.95258 1.88853 1.85617 1.95768 1.90623 1.89926 1.92724 1.92882 1.93960 1.88912 1.88936 1.88822 1.93257 1.93540 1.92464 1.89194 1.88352 1.89440 2.11074 2.06106 2.11136 2.06418 2.17482 2.04417 1.95588 1.80754 1.89430 1.94999 1.95317 1.89631 1.83226 1.92577 1.86816 1.97934 1.93045 1.92284 2.09161 2.07199 2.11957 2.11314 2.06898 2.10100 2.16398 1.97713 2.14014 2.09570 2.08722 2.10024 2.09011 2.09261 2.10046 1.93526 1.91367 1.93141 1.89329 1.89636 1.89290 1.94370 1.90167 1.93593 1.89137 1.90090 1.88895 1.93607 1.94587 1.90048 1.89969 1.89239 1.88800 1.19156 -0.98869 -2.86684 0.58830 2.74207 -1.68340 0.71501 -3.04787 -1.49789 1.02242 2.99724 -0.76564 1.50298 -1.64508 1.35034 -2.82841 -0.81548 -2.78147 1.36311 -0.72923 0.00659 3.08274 1.37215 -2.74581 -0.70782 -1.14462 1.02061 3.05859 3.13456 1.04490 -1.05167 1.00860 -1.08106 3.10555 -1.09846 3.09507 0.99850 -1.09200 1.00896 3.10778 1.07016 -3.11206 -1.01325 -3.10194 -1.00098 1.09784 -3.13108 0.01381 0.01716 -3.12113 -3.13348 0.01408 0.00165 -3.13398 -0.02401 3.13077 3.11453 -0.01387 0.63710 -2.56891 -2.50123 0.57595 0.97195 -1.14829 3.05314 -1.04769 3.11525 1.03350 3.10456 0.98432 -1.09743 1.02727 3.11748 -1.07840 3.13081 -1.06216 1.02515 -0.98211 1.10810 -3.08777 -1.03189 -3.11724 1.08831 -3.08166 1.11617 -0.96146 1.02714 -1.05822 -3.13585 -0.01416 3.13593 3.12130 -0.01179 0.01198 -3.12772 3.14015 0.00045 0.00743 -3.13606 3.14046 -0.00303 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00006 -0.00007 0.00011 0.00007 -0.00008 0.00009 0.00006 -0.00005 -0.00021 -0.00014 -0.00014 0.00005 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00005 -0.00005 -0.00000 -0.00001 0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00002 0.00004 0.00003 -0.00003 0.00007 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00003 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00069 0.00057 0.00061 -0.00089 -0.00086 -0.00077 0.00062 -0.00029 0.00069 -0.00022 0.00058 -0.00033 -0.00013 -0.00015 0.00019 0.00017 0.00019 -0.00034 -0.00034 -0.00037 -0.00004 -0.00007 -0.00059 -0.00057 -0.00062 0.00033 0.00034 0.00030 -0.00013 -0.00012 -0.00014 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00013 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 -0.00009 -0.00006 -0.00006 0.00006 0.00006 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00018 -0.00021 -0.00018 -0.00022 0.00006 0.00007 0.00006 0.00011 0.00012 0.00011 0.00003 0.00003 0.00002 0.00015 0.00018 0.00017 0.00020 0.00023 0.00023 0.00021 0.00024 0.00024 0.00016 0.00018 0.00021 0.00016 0.00018 0.00021 0.00015 0.00017 0.00021 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00004 -0.00006 -0.00003 0.00011 0.00000 0.00006 0.00004 0.00004 -0.00001 0.00008 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00006 -0.00007 0.00011 0.00007 -0.00008 0.00009 0.00006 -0.00005 -0.00021 -0.00014 -0.00014 0.00005 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00005 -0.00005 -0.00000 -0.00001 0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00002 0.00004 0.00003 -0.00003 0.00007 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00003 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00069 0.00057 0.00061 -0.00089 -0.00086 -0.00077 0.00062 -0.00029 0.00069 -0.00022 0.00058 -0.00033 -0.00013 -0.00015 0.00019 0.00017 0.00019 -0.00034 -0.00034 -0.00037 -0.00004 -0.00007 -0.00059 -0.00057 -0.00062 0.00033 0.00034 0.00030 -0.00013 -0.00012 -0.00014 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00013 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 -0.00009 -0.00006 -0.00006 0.00006 0.00006 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00018 -0.00021 -0.00018 -0.00022 0.00006 0.00007 0.00006 0.00011 0.00012 0.00011 0.00003 0.00003 0.00002 0.00015 0.00018 0.00017 0.00020 0.00023 0.00023 0.00021 0.00024 0.00024 0.00016 0.00018 0.00021 0.00016 0.00018 0.00021 0.00015 0.00017 0.00021 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 3.69006 3.11979 3.03769 3.11644 2.62350 2.75873 2.78305 2.51960 2.30219 2.80121 1.92284 2.89162 2.88594 2.06422 2.06748 2.06972 2.06532 2.07056 2.06538 2.06597 2.65105 2.62857 2.64720 2.82505 2.86183 2.06007 2.06446 2.86605 2.87317 2.06345 2.63105 2.04582 2.62753 2.04729 2.63571 2.04874 2.04800 2.06477 2.06561 2.06744 2.05968 2.06675 2.06447 2.06455 2.06447 2.06804 2.00521 2.04226 2.02412 1.71352 1.80704 1.83156 2.14315 2.18415 2.06957 2.17980 1.96554 1.97714 1.95263 1.88848 1.85614 1.95769 1.90624 1.89925 1.92721 1.92883 1.93963 1.88913 1.88936 1.88822 1.93259 1.93540 1.92463 1.89193 1.88351 1.89440 2.11079 2.06101 2.11136 2.06418 2.17486 2.04414 1.95584 1.80751 1.89428 1.95001 1.95320 1.89635 1.83222 1.92584 1.86811 1.97933 1.93046 1.92285 2.09162 2.07198 2.11957 2.11315 2.06897 2.10099 2.16397 1.97715 2.14012 2.09569 2.08722 2.10024 2.09011 2.09261 2.10046 1.93527 1.91368 1.93139 1.89331 1.89635 1.89290 1.94373 1.90162 1.93596 1.89136 1.90091 1.88894 1.93607 1.94587 1.90048 1.89968 1.89239 1.88800 1.19224 -0.98812 -2.86623 0.58741 2.74121 -1.68417 0.71564 -3.04816 -1.49719 1.02220 2.99782 -0.76597 1.50285 -1.64523 1.35053 -2.82824 -0.81529 -2.78181 1.36277 -0.72960 0.00655 3.08267 1.37156 -2.74638 -0.70844 -1.14429 1.02095 3.05889 3.13444 1.04478 -1.05180 1.00848 -1.08117 3.10543 -1.09857 3.09496 0.99837 -1.09207 1.00890 3.10771 1.07014 -3.11208 -1.01327 -3.10195 -1.00098 1.09783 -3.13117 0.01372 0.01710 -3.12119 -3.13342 0.01414 0.00168 -3.13394 -0.02396 3.13080 3.11458 -0.01384 0.63692 -2.56912 -2.50141 0.57573 0.97202 -1.14822 3.05321 -1.04758 3.11536 1.03360 3.10459 0.98435 -1.09741 1.02742 3.11766 -1.07823 3.13102 -1.06193 1.02537 -0.98189 1.10835 -3.08754 -1.03173 -3.11706 1.08852 -3.08150 1.11635 -0.96125 1.02729 -1.05804 -3.13564 -0.01415 3.13594 3.12131 -0.01179 0.01198 -3.12771 3.14016 0.00047 0.00741 -3.13609 3.14044 -0.00306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003942 0.001014 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.642492e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 644 A 644 1012 666 92 92 2389.1913294393 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 -0.0578436757 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.952673 0.000000 3.041806 1.650955 0.000000 3.041042 1.607492 2.462544 0.000000 5.397510 3.559321 2.765287 3.031968 0.000000 6.062922 4.564308 4.085253 3.383616 2.253417 0.000000 3.058331 1.649090 2.592154 2.582793 3.860306 5.348900 0.000000 3.546343 2.777452 3.476358 4.013175 5.046366 6.737383 1.482297 0.000000 4.316342 3.473301 3.450396 4.804916 5.046749 7.005044 2.495754 1.530181 0.000000 4.784885 3.997751 4.826002 4.910008 5.871786 7.571541 2.438010 1.527176 2.537151 0.000000 3.656181 2.671225 1.388293 2.962351 2.916304 3.615387 3.912972 4.849040 4.750539 6.207400 0.000000 4.693447 3.488444 2.428560 3.102765 2.363926 2.383828 4.642928 5.793840 5.778887 6.999392 1.402874 0.000000 3.480690 2.723314 3.858152 1.459826 4.245663 3.996460 3.556032 4.911482 5.958374 5.584618 4.200127 4.188254 0.000000 6.443692 4.521847 4.051488 3.793041 1.472709 2.733565 4.412147 5.573436 5.678670 6.048486 4.372022 3.743527 4.752908 0.000000 3.816977 3.508947 2.383422 4.065196 4.265988 4.781469 4.840784 5.530172 5.297159 7.000747 1.390975 2.431315 5.140823 5.733919 0.000000 5.628860 4.728276 3.688750 4.273933 3.547101 2.871821 6.002124 7.126087 7.057609 8.374340 2.406631 1.400834 5.122684 4.799850 2.782533 0.000000 5.296941 3.708499 2.965969 2.873265 1.333298 1.218273 4.491243 5.791878 5.915165 6.744657 2.566164 1.494945 3.885374 2.413558 3.831228 2.471160 0.000000 4.941416 4.750432 3.662017 5.020493 5.006466 5.034227 6.156494 6.913977 6.666528 8.373262 2.408438 2.805715 5.934196 6.457395 1.392288 2.409053 4.298431 0.000000 5.743649 5.254222 4.171286 5.106763 4.719642 4.246136 6.650443 7.612256 7.441458 8.984365 2.783422 2.430280 5.925412 6.065983 2.414558 1.390426 3.767856 1.394757 0.000000 7.075820 5.135300 4.513128 4.813726 2.371452 4.142013 4.647716 5.481038 5.291183 5.808812 5.042118 4.678281 5.913291 1.516640 6.318997 5.770445 3.604300 7.146529 6.913144 0.000000 6.169985 4.316666 4.421693 3.347736 2.457040 3.180569 4.036364 5.295029 5.791099 5.529507 4.949119 4.443516 3.952737 1.520417 6.337505 5.571472 3.111144 7.161395 6.836218 2.538511 0.000000 4.151822 3.408317 4.774425 2.466878 4.991382 5.020728 3.578241 4.785680 6.062321 5.044874 5.414917 5.471552 1.514423 5.144469 6.415686 6.518799 4.941799 7.333456 7.378128 6.144437 3.986734 0.000000 2.974273 2.871479 3.776768 4.255892 5.754244 7.252903 2.074137 1.092338 2.152928 2.145168 5.054562 6.129555 4.989410 6.419592 5.520776 7.383154 6.320225 6.891816 7.717174 6.461521 6.093998 4.909597 0.000000 3.953760 2.246301 2.788601 2.686725 3.252878 4.911672 1.017511 2.103619 2.796114 2.671698 4.049097 4.533800 3.735742 3.562216 5.163535 5.931134 4.094651 6.420418 6.746143 3.707468 3.195582 3.692597 2.954651 0.000000 5.000672 4.446292 4.469535 5.834714 6.114122 8.096667 3.440415 2.169511 1.094065 2.774256 5.725287 6.813528 6.920859 6.699720 6.126675 8.056737 6.998732 7.483122 8.351812 6.191512 6.796987 6.932396 2.512501 3.783526 0.000000 5.069882 3.856578 3.596471 4.938630 4.582946 6.702070 2.758656 2.171542 1.095247 2.808684 4.857655 5.691858 6.171402 5.035734 5.580807 6.995665 5.628007 6.898219 7.519477 4.426925 5.274370 6.250166 3.065795 2.645137 1.773867 0.000000 3.899257 3.202547 2.843818 4.640308 4.839886 6.704702 2.769984 2.177550 1.092923 3.489006 4.006784 5.165282 5.879186 5.724397 4.364875 6.349378 5.552281 5.717466 6.586030 5.464451 6.010420 6.246661 2.485922 3.175073 1.772139 1.772364 0.000000 5.496063 4.360599 4.982512 5.055160 5.517978 7.323687 2.712657 2.171934 2.806407 1.095689 6.345557 6.979117 5.808028 5.472843 7.279528 8.377262 6.534334 8.622880 9.110294 5.061763 4.983991 5.238738 3.062271 2.517106 3.140625 2.633793 3.813692 0.000000 4.738192 4.110645 5.239583 4.817962 6.221451 7.676555 2.675403 2.171905 3.487804 1.092952 6.573793 7.293352 5.209911 6.330743 7.397399 8.652695 6.974612 8.740200 9.300698 6.291442 5.567226 4.437733 2.474304 2.980439 3.772564 3.812178 4.325509 1.775129 0.000000 5.409464 4.867785 5.607687 5.919985 6.817138 8.595161 3.396098 2.164379 2.772895 1.093263 6.990286 7.883004 6.595941 7.019570 7.657939 9.240661 7.718073 9.047712 9.761767 6.645160 6.573886 6.051434 2.500992 3.690893 2.560603 3.147039 3.769570 1.769975 1.774734 0.000000 4.397839 3.532002 4.343637 2.016430 4.171556 3.372467 4.408094 5.832841 6.773572 6.492066 4.416776 4.054217 1.090141 4.578398 5.404429 4.806819 3.580184 5.995127 5.733319 5.914073 3.817771 2.168900 5.997225 4.410363 7.783729 6.871983 6.651799 6.595034 6.148006 7.535306 0.000000 2.993682 2.898231 4.100837 2.082916 5.008670 4.681248 3.992578 5.195932 6.253903 5.992189 4.321003 4.487791 1.092467 5.699671 4.996494 5.273130 4.518983 5.726101 5.847581 6.833535 5.010131 2.172921 5.046084 4.401436 7.155051 6.631341 6.064678 6.385841 5.590675 6.921771 1.773023 0.000000 7.252416 5.385992 4.826026 4.486113 2.074493 2.477952 5.444427 6.644297 6.722178 7.134031 4.879241 3.973131 5.308197 1.091930 6.193493 4.765522 2.558330 6.711984 6.102253 2.158291 2.156133 5.792340 7.461949 4.628803 7.745634 6.069300 6.700862 6.547574 7.384542 8.109738 4.920401 6.245281 0.000000 3.448959 3.518001 2.579606 4.448630 4.940384 5.707752 4.737429 5.160412 4.855313 6.679441 2.133988 3.400806 5.512358 6.377102 1.082603 3.864820 4.697341 2.164029 3.404887 6.817364 6.898553 6.666236 5.003951 5.220064 5.554946 5.310048 3.849124 7.079388 7.117191 7.214813 5.956347 5.269238 6.959039 0.000000 6.517255 5.511753 4.563878 4.801016 3.809431 2.586073 6.708981 7.919692 7.897552 9.077167 3.384590 2.141585 5.501257 4.826794 3.865874 1.083382 2.627541 3.394515 2.151872 5.898954 5.617414 6.861155 8.243274 6.524455 8.925115 7.743001 7.260182 8.994692 9.313684 9.992030 4.982878 5.746248 4.551303 4.948065 0.000000 5.434164 5.547211 4.527466 5.952569 6.065407 6.097161 6.955979 7.579469 7.269356 9.077799 3.388591 3.889836 6.801983 7.522805 2.145804 3.394257 5.382410 1.084143 2.155947 8.156344 8.226444 8.197956 7.448425 7.305824 7.988249 7.588502 6.257116 9.401944 9.460342 9.674632 6.907665 6.473242 7.782593 2.492433 4.295182 0.000000 6.696479 6.306515 5.255023 6.082651 5.639107 4.910970 7.725089 8.692036 8.505776 10.066633 3.867165 3.408585 6.789302 6.915949 3.398493 2.147096 4.617982 2.155757 1.083752 7.787738 7.716431 8.270088 8.775186 7.811920 9.399691 8.576646 7.630014 10.189070 10.370625 10.842878 6.499875 6.665624 6.827040 4.306542 2.478504 2.489867 0.000000 7.504109 5.616542 4.689891 5.410683 2.606401 4.361669 5.282941 6.027320 5.588751 6.502642 5.033021 4.637994 6.612045 2.162264 6.196177 5.583920 3.747120 6.911899 6.648919 1.092627 3.484011 7.013379 6.980704 4.427373 6.451281 4.695937 5.615271 5.794845 7.091912 7.266317 6.577698 7.461397 2.484760 6.725125 5.698409 7.880086 7.463632 0.000000 7.967925 6.020388 5.546837 5.596507 3.337865 4.814105 5.381117 6.163903 6.046829 6.253287 6.102845 5.672441 6.550676 2.147022 7.398304 6.719414 4.480230 8.208543 7.913463 1.093075 2.792581 6.596068 7.186015 4.385161 6.878936 5.127215 6.350996 5.383361 6.677224 7.065169 6.500254 7.538020 2.512149 7.898542 6.743975 9.228011 8.754552 1.773609 0.000000 6.503171 4.603897 4.093663 4.572955 2.628427 4.682381 3.862863 4.519394 4.290677 4.800586 4.889330 4.830940 5.739936 2.160570 6.122307 6.062487 3.955056 7.117572 7.094829 1.094039 2.792085 5.863598 5.541187 2.924595 5.153777 3.393050 4.579903 4.045414 5.368466 5.591236 5.942080 6.609254 3.067945 6.458882 6.367567 8.085780 8.048851 1.776350 1.774505 0.000000 5.945269 4.241026 4.498516 2.944980 2.720358 2.660244 4.298788 5.691999 6.333272 6.033156 4.839769 4.204660 3.254789 2.169585 6.193882 5.214169 2.886548 6.909899 6.492788 3.484017 1.089935 3.433146 6.346226 3.644220 7.372867 5.964556 6.451461 5.642808 5.933336 7.114012 2.904958 4.317108 2.503411 6.825612 5.187419 7.973829 7.321348 4.312847 3.799964 3.776752 0.000000 7.171293 5.338691 5.482963 4.370143 3.396049 3.961383 4.882758 6.035654 6.539215 6.037021 6.023913 5.462621 4.803798 2.142013 7.414296 6.523843 4.065059 8.213373 7.827053 2.807914 1.093676 4.603367 6.886616 3.987362 7.484677 5.933181 6.870749 5.361035 6.029155 7.047039 4.606010 5.888850 2.480553 7.977013 6.463360 9.284207 8.667590 3.797168 2.618641 3.179838 1.770685 0.000000 5.532074 3.697327 4.039077 3.006816 2.740163 3.878297 3.113243 4.305663 4.921365 4.451090 4.843875 4.650053 3.684665 2.165962 6.195115 5.919785 3.545772 7.187063 7.071219 2.769138 1.092475 3.508252 5.124266 2.245357 5.892409 4.467649 5.257637 3.932030 4.478944 5.502310 3.855203 4.704814 3.068258 6.598044 6.148490 8.212601 8.030775 3.775157 3.107378 2.575723 1.775777 1.771196 0.000000 4.871743 3.738826 4.910509 2.707892 4.602802 4.767935 3.582687 4.824212 6.022323 4.900755 5.616328 5.536537 2.160804 4.467326 6.768614 6.651675 4.741038 7.706848 7.655391 5.414721 3.146960 1.092511 5.175290 3.399235 6.915840 6.024764 6.316878 4.866722 4.353226 5.953441 2.522336 3.079364 5.112834 7.085436 6.905264 8.643577 8.562159 6.360800 5.738150 5.187437 2.700280 3.621573 2.684786 0.000000 3.684735 3.196087 4.745697 2.793247 5.416223 5.791310 3.119363 4.090280 5.491164 4.271581 5.580636 5.894782 2.167751 5.651347 6.483374 7.022487 5.517729 7.528994 7.766905 6.454207 4.554791 1.092469 4.087343 3.449177 6.257814 5.810245 5.753074 4.635642 3.571242 5.206687 3.080739 2.512589 6.432290 6.556472 7.497116 8.328432 8.710539 7.319791 6.936573 5.993251 4.206469 5.185567 3.848696 1.777100 0.000000 4.873506 4.398890 5.772209 3.396394 5.915033 5.632874 4.643122 5.784907 7.110756 5.954124 6.296934 6.266841 2.136397 5.999146 7.233822 7.187295 5.732932 8.050175 8.028001 7.075858 4.767204 1.094358 5.820738 4.776927 7.947016 7.327155 7.293901 6.174868 5.231794 6.918406 2.487453 2.514808 6.536455 7.506412 7.446471 8.882444 8.847695 7.961033 7.457442 6.863757 4.084475 5.256377 4.412079 1.773978 1.771135 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:1.1996,-2.7699,.9456;.9013,-.9389,.3362;-.1996,-.7833,-.8842;.2275,.0782,1.3828;-1.0451,1.8448,-.7272;-2.509,2.0263,.9764;2.2273,-.1432,-.2366;3.2697,-.745,-1.1016;2.816,-.8388,-2.56;4.5491,.0746,-.9478;-1.5552,-1.0265,-.7094;-2.414,-.0204,-.242;.4342,.0561,2.8278;-.5926,3.2354,-.5527;-2.0385,-2.2937,-1.0183;-3.7697,-.3305,-.074;-1.9875,1.3734,.0899;-3.3936,-2.5744,-.8658;-4.2615,-1.5925,-.3883;.037,3.6122,-1.88;.368,3.3351,.6215;1.768,.6561,3.2209;3.4471,-1.7511,-.7148;2.0339,.8309,-.4579;3.6045,-1.279,-3.1776;2.5865,.1565,-2.9553;1.9207,-1.4584,-2.655;4.3938,1.1038,-1.2901;4.8705,.1031,.0965;5.3528,-.3615,-1.5471;-.4009,.6405,3.2145;.3315,-.9737,3.1776;-1.4821,3.84,-.3639;-1.3422,-3.0446,-1.3694;-4.435,.4401,.2964;-3.7668,-3.5619,-1.1128;-5.3162,-1.8078,-.263;-.6846,3.5157,-2.6947;.3806,4.6492,-1.8425;.8963,2.9703,-2.0957;-.1001,3.0002,1.5471;.6698,4.379,.746;1.2658,2.7388,.4428;1.8689,1.6718,2.8315;2.6018,.053,2.854;1.8303,.6964,4.3127; 0.2818884 0.2187867 0.1756746 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= 1.32D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.34D-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 -1681.73683843990 -1681.73683844005 -0.000000000145 -1681.73683844 2 1.676612606371e+03 -8.735520925118e+03 2.988039373320e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 800000000 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= 2.52D+02 5.13D+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= 4.50D+01 1.15D+00. 138 vectors produced by pass 2 Test12= 5.07D-14 1.00D-09 XBig12= 3.91D-01 5.94D-02. 138 vectors produced by pass 3 Test12= 5.07D-14 1.00D-09 XBig12= 2.15D-03 3.99D-03. 138 vectors produced by pass 4 Test12= 5.07D-14 1.00D-09 XBig12= 7.79D-06 1.72D-04. 109 vectors produced by pass 5 Test12= 5.07D-14 1.00D-09 XBig12= 1.20D-08 7.75D-06. 40 vectors produced by pass 6 Test12= 5.07D-14 1.00D-09 XBig12= 1.70D-11 3.94D-07. 3 vectors produced by pass 7 Test12= 5.07D-14 1.00D-09 XBig12= 2.34D-14 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 842 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.297 15.616 351.319 -12.061 17.090 275.940 365.201 5.149 391.465 -19.717 17.363 300.275 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95841.800S 2024-09-17T20:02:20.000 -88.80743 -77.19415 -19.16947 -19.16539 -19.15557 -19.11856 -14.32461 -10.31533 -10.25489 -10.23375 -10.22898 -10.21202 -10.20156 -10.18900 -10.18735 -10.18376 -10.18146 -10.16000 -10.15932 -10.15837 -10.15679 -10.15402 -7.89546 -6.67525 -5.85988 -5.85213 -5.85195 -4.83789 -4.83709 -4.83517 -1.11427 -1.09093 -1.04629 -1.02673 -0.92307 -0.87192 -0.80495 -0.78813 -0.77161 -0.75942 -0.75527 -0.72483 -0.69457 -0.68686 -0.66924 -0.65290 -0.63106 -0.61319 -0.59868 -0.58142 -0.55977 -0.54452 -0.52952 -0.52441 -0.50086 -0.49007 -0.48166 -0.47677 -0.47066 -0.46405 -0.45263 -0.44701 -0.44442 -0.43913 -0.43527 -0.42066 -0.41721 -0.40927 -0.40088 -0.39294 -0.38819 -0.38553 -0.38416 -0.37894 -0.37601 -0.37433 -0.36880 -0.36202 -0.35899 -0.35219 -0.34449 -0.33927 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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 -0.304934 -0.360212 0.002597 -0.039271 0.195803 -0.269027 -0.034509 -0.022581 -0.585087 -0.496033 0.291309 1.354819 -0.153151 0.066204 -0.183461 -0.317399 -1.133465 -0.328825 -0.337806 -0.556590 -0.440967 -0.562660 0.177685 0.308098 0.158858 0.157764 0.168165 0.153327 0.155830 0.158034 0.194284 0.200969 0.185927 0.181596 0.170597 0.169306 0.165603 0.166552 0.166322 0.163085 0.183066 0.164198 0.154473 0.163897 0.180026 0.167585 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 -0.304934 -0.360212 0.002597 -0.039271 0.195803 -0.269027 0.273589 0.155104 -0.100300 -0.028842 0.291309 1.354819 0.242102 0.252131 -0.001866 -0.146802 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Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Isofenphos CONF129 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 2389.1913294393 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 -0.0578436757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.952673 0.000000 3.041806 1.650955 0.000000 3.041042 1.607492 2.462544 0.000000 5.397510 3.559321 2.765287 3.031968 0.000000 6.062922 4.564308 4.085253 3.383616 2.253417 0.000000 3.058331 1.649090 2.592154 2.582793 3.860306 5.348900 0.000000 3.546343 2.777452 3.476358 4.013175 5.046366 6.737383 1.482297 0.000000 4.316342 3.473301 3.450396 4.804916 5.046749 7.005044 2.495754 1.530181 0.000000 4.784885 3.997751 4.826002 4.910008 5.871786 7.571541 2.438010 1.527176 2.537151 0.000000 3.656181 2.671225 1.388293 2.962351 2.916304 3.615387 3.912972 4.849040 4.750539 6.207400 0.000000 4.693447 3.488444 2.428560 3.102765 2.363926 2.383828 4.642928 5.793840 5.778887 6.999392 1.402874 0.000000 3.480690 2.723314 3.858152 1.459826 4.245663 3.996460 3.556032 4.911482 5.958374 5.584618 4.200127 4.188254 0.000000 6.443692 4.521847 4.051488 3.793041 1.472709 2.733565 4.412147 5.573436 5.678670 6.048486 4.372022 3.743527 4.752908 0.000000 3.816977 3.508947 2.383422 4.065196 4.265988 4.781469 4.840784 5.530172 5.297159 7.000747 1.390975 2.431315 5.140823 5.733919 0.000000 5.628860 4.728276 3.688750 4.273933 3.547101 2.871821 6.002124 7.126087 7.057609 8.374340 2.406631 1.400834 5.122684 4.799850 2.782533 0.000000 5.296941 3.708499 2.965969 2.873265 1.333298 1.218273 4.491243 5.791878 5.915165 6.744657 2.566164 1.494945 3.885374 2.413558 3.831228 2.471160 0.000000 4.941416 4.750432 3.662017 5.020493 5.006466 5.034227 6.156494 6.913977 6.666528 8.373262 2.408438 2.805715 5.934196 6.457395 1.392288 2.409053 4.298431 0.000000 5.743649 5.254222 4.171286 5.106763 4.719642 4.246136 6.650443 7.612256 7.441458 8.984365 2.783422 2.430280 5.925412 6.065983 2.414558 1.390426 3.767856 1.394757 0.000000 7.075820 5.135300 4.513128 4.813726 2.371452 4.142013 4.647716 5.481038 5.291183 5.808812 5.042118 4.678281 5.913291 1.516640 6.318997 5.770445 3.604300 7.146529 6.913144 0.000000 6.169985 4.316666 4.421693 3.347736 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5.069882 3.856578 3.596471 4.938630 4.582946 6.702070 2.758656 2.171542 1.095247 2.808684 4.857655 5.691858 6.171402 5.035734 5.580807 6.995665 5.628007 6.898219 7.519477 4.426925 5.274370 6.250166 3.065795 2.645137 1.773867 0.000000 3.899257 3.202547 2.843818 4.640308 4.839886 6.704702 2.769984 2.177550 1.092923 3.489006 4.006784 5.165282 5.879186 5.724397 4.364875 6.349378 5.552281 5.717466 6.586030 5.464451 6.010420 6.246661 2.485922 3.175073 1.772139 1.772364 0.000000 5.496063 4.360599 4.982512 5.055160 5.517978 7.323687 2.712657 2.171934 2.806407 1.095689 6.345557 6.979117 5.808028 5.472843 7.279528 8.377262 6.534334 8.622880 9.110294 5.061763 4.983991 5.238738 3.062271 2.517106 3.140625 2.633793 3.813692 0.000000 4.738192 4.110645 5.239583 4.817962 6.221451 7.676555 2.675403 2.171905 3.487804 1.092952 6.573793 7.293352 5.209911 6.330743 7.397399 8.652695 6.974612 8.740200 9.300698 6.291442 5.567226 4.437733 2.474304 2.980439 3.772564 3.812178 4.325509 1.775129 0.000000 5.409464 4.867785 5.607687 5.919985 6.817138 8.595161 3.396098 2.164379 2.772895 1.093263 6.990286 7.883004 6.595941 7.019570 7.657939 9.240661 7.718073 9.047712 9.761767 6.645160 6.573886 6.051434 2.500992 3.690893 2.560603 3.147039 3.769570 1.769975 1.774734 0.000000 4.397839 3.532002 4.343637 2.016430 4.171556 3.372467 4.408094 5.832841 6.773572 6.492066 4.416776 4.054217 1.090141 4.578398 5.404429 4.806819 3.580184 5.995127 5.733319 5.914073 3.817771 2.168900 5.997225 4.410363 7.783729 6.871983 6.651799 6.595034 6.148006 7.535306 0.000000 2.993682 2.898231 4.100837 2.082916 5.008670 4.681248 3.992578 5.195932 6.253903 5.992189 4.321003 4.487791 1.092467 5.699671 4.996494 5.273130 4.518983 5.726101 5.847581 6.833535 5.010131 2.172921 5.046084 4.401436 7.155051 6.631341 6.064678 6.385841 5.590675 6.921771 1.773023 0.000000 7.252416 5.385992 4.826026 4.486113 2.074493 2.477952 5.444427 6.644297 6.722178 7.134031 4.879241 3.973131 5.308197 1.091930 6.193493 4.765522 2.558330 6.711984 6.102253 2.158291 2.156133 5.792340 7.461949 4.628803 7.745634 6.069300 6.700862 6.547574 7.384542 8.109738 4.920401 6.245281 0.000000 3.448959 3.518001 2.579606 4.448630 4.940384 5.707752 4.737429 5.160412 4.855313 6.679441 2.133988 3.400806 5.512358 6.377102 1.082603 3.864820 4.697341 2.164029 3.404887 6.817364 6.898553 6.666236 5.003951 5.220064 5.554946 5.310048 3.849124 7.079388 7.117191 7.214813 5.956347 5.269238 6.959039 0.000000 6.517255 5.511753 4.563878 4.801016 3.809431 2.586073 6.708981 7.919692 7.897552 9.077167 3.384590 2.141585 5.501257 4.826794 3.865874 1.083382 2.627541 3.394515 2.151872 5.898954 5.617414 6.861155 8.243274 6.524455 8.925115 7.743001 7.260182 8.994692 9.313684 9.992030 4.982878 5.746248 4.551303 4.948065 0.000000 5.434164 5.547211 4.527466 5.952569 6.065407 6.097161 6.955979 7.579469 7.269356 9.077799 3.388591 3.889836 6.801983 7.522805 2.145804 3.394257 5.382410 1.084143 2.155947 8.156344 8.226444 8.197956 7.448425 7.305824 7.988249 7.588502 6.257116 9.401944 9.460342 9.674632 6.907665 6.473242 7.782593 2.492433 4.295182 0.000000 6.696479 6.306515 5.255023 6.082651 5.639107 4.910970 7.725089 8.692036 8.505776 10.066633 3.867165 3.408585 6.789302 6.915949 3.398493 2.147096 4.617982 2.155757 1.083752 7.787738 7.716431 8.270088 8.775186 7.811920 9.399691 8.576646 7.630014 10.189070 10.370625 10.842878 6.499875 6.665624 6.827040 4.306542 2.478504 2.489867 0.000000 7.504109 5.616542 4.689891 5.410683 2.606401 4.361669 5.282941 6.027320 5.588751 6.502642 5.033021 4.637994 6.612045 2.162264 6.196177 5.583920 3.747120 6.911899 6.648919 1.092627 3.484011 7.013379 6.980704 4.427373 6.451281 4.695937 5.615271 5.794845 7.091912 7.266317 6.577698 7.461397 2.484760 6.725125 5.698409 7.880086 7.463632 0.000000 7.967925 6.020388 5.546837 5.596507 3.337865 4.814105 5.381117 6.163903 6.046829 6.253287 6.102845 5.672441 6.550676 2.147022 7.398304 6.719414 4.480230 8.208543 7.913463 1.093075 2.792581 6.596068 7.186015 4.385161 6.878936 5.127215 6.350996 5.383361 6.677224 7.065169 6.500254 7.538020 2.512149 7.898542 6.743975 9.228011 8.754552 1.773609 0.000000 6.503171 4.603897 4.093663 4.572955 2.628427 4.682381 3.862863 4.519394 4.290677 4.800586 4.889330 4.830940 5.739936 2.160570 6.122307 6.062487 3.955056 7.117572 7.094829 1.094039 2.792085 5.863598 5.541187 2.924595 5.153777 3.393050 4.579903 4.045414 5.368466 5.591236 5.942080 6.609254 3.067945 6.458882 6.367567 8.085780 8.048851 1.776350 1.774505 0.000000 5.945269 4.241026 4.498516 2.944980 2.720358 2.660244 4.298788 5.691999 6.333272 6.033156 4.839769 4.204660 3.254789 2.169585 6.193882 5.214169 2.886548 6.909899 6.492788 3.484017 1.089935 3.433146 6.346226 3.644220 7.372867 5.964556 6.451461 5.642808 5.933336 7.114012 2.904958 4.317108 2.503411 6.825612 5.187419 7.973829 7.321348 4.312847 3.799964 3.776752 0.000000 7.171293 5.338691 5.482963 4.370143 3.396049 3.961383 4.882758 6.035654 6.539215 6.037021 6.023913 5.462621 4.803798 2.142013 7.414296 6.523843 4.065059 8.213373 7.827053 2.807914 1.093676 4.603367 6.886616 3.987362 7.484677 5.933181 6.870749 5.361035 6.029155 7.047039 4.606010 5.888850 2.480553 7.977013 6.463360 9.284207 8.667590 3.797168 2.618641 3.179838 1.770685 0.000000 5.532074 3.697327 4.039077 3.006816 2.740163 3.878297 3.113243 4.305663 4.921365 4.451090 4.843875 4.650053 3.684665 2.165962 6.195115 5.919785 3.545772 7.187063 7.071219 2.769138 1.092475 3.508252 5.124266 2.245357 5.892409 4.467649 5.257637 3.932030 4.478944 5.502310 3.855203 4.704814 3.068258 6.598044 6.148490 8.212601 8.030775 3.775157 3.107378 2.575723 1.775777 1.771196 0.000000 4.871743 3.738826 4.910509 2.707892 4.602802 4.767935 3.582687 4.824212 6.022323 4.900755 5.616328 5.536537 2.160804 4.467326 6.768614 6.651675 4.741038 7.706848 7.655391 5.414721 3.146960 1.092511 5.175290 3.399235 6.915840 6.024764 6.316878 4.866722 4.353226 5.953441 2.522336 3.079364 5.112834 7.085436 6.905264 8.643577 8.562159 6.360800 5.738150 5.187437 2.700280 3.621573 2.684786 0.000000 3.684735 3.196087 4.745697 2.793247 5.416223 5.791310 3.119363 4.090280 5.491164 4.271581 5.580636 5.894782 2.167751 5.651347 6.483374 7.022487 5.517729 7.528994 7.766905 6.454207 4.554791 1.092469 4.087343 3.449177 6.257814 5.810245 5.753074 4.635642 3.571242 5.206687 3.080739 2.512589 6.432290 6.556472 7.497116 8.328432 8.710539 7.319791 6.936573 5.993251 4.206469 5.185567 3.848696 1.777100 0.000000 4.873506 4.398890 5.772209 3.396394 5.915033 5.632874 4.643122 5.784907 7.110756 5.954124 6.296934 6.266841 2.136397 5.999146 7.233822 7.187295 5.732932 8.050175 8.028001 7.075858 4.767204 1.094358 5.820738 4.776927 7.947016 7.327155 7.293901 6.174868 5.231794 6.918406 2.487453 2.514808 6.536455 7.506412 7.446471 8.882444 8.847695 7.961033 7.457442 6.863757 4.084475 5.256377 4.412079 1.773978 1.771135 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:1.1996,-2.7699,.9456;.9013,-.9389,.3362;-.1996,-.7833,-.8842;.2275,.0782,1.3828;-1.0451,1.8448,-.7272;-2.509,2.0263,.9764;2.2273,-.1432,-.2366;3.2697,-.745,-1.1016;2.816,-.8388,-2.56;4.5491,.0746,-.9478;-1.5552,-1.0265,-.7094;-2.414,-.0204,-.242;.4342,.0561,2.8278;-.5926,3.2354,-.5527;-2.0385,-2.2937,-1.0183;-3.7697,-.3305,-.074;-1.9875,1.3734,.0899;-3.3936,-2.5744,-.8658;-4.2615,-1.5925,-.3883;.037,3.6122,-1.88;.368,3.3351,.6215;1.768,.6561,3.2209;3.4471,-1.7511,-.7148;2.0339,.8309,-.4579;3.6045,-1.279,-3.1776;2.5865,.1565,-2.9553;1.9207,-1.4584,-2.655;4.3938,1.1038,-1.2901;4.8705,.1031,.0965;5.3528,-.3615,-1.5471;-.4009,.6405,3.2145;.3315,-.9737,3.1776;-1.4821,3.84,-.3639;-1.3422,-3.0446,-1.3694;-4.435,.4401,.2964;-3.7668,-3.5619,-1.1128;-5.3162,-1.8078,-.263;-.6846,3.5157,-2.6947;.3806,4.6492,-1.8425;.8963,2.9703,-2.0957;-.1001,3.0002,1.5471;.6698,4.379,.746;1.2658,2.7388,.4428;1.8689,1.6718,2.8315;2.6018,.053,2.854;1.8303,.6964,4.3127; 0.2818884 0.2187867 0.1756746 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= 1.32D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.34D-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 -1681.73683843998 -1681.73683843992 0.000000000060 -1681.73683844 2 1.676612606359e+03 -8.735520925149e+03 2.988039373363e+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. PT1360.400S 2024-09-17T20:05:27.000 -88.80743 -77.19415 -19.16947 -19.16539 -19.15557 -19.11856 -14.32461 -10.31533 -10.25489 -10.23375 -10.22898 -10.21202 -10.20156 -10.18900 -10.18735 -10.18376 -10.18146 -10.16000 -10.15932 -10.15837 -10.15679 -10.15402 -7.89546 -6.67525 -5.85988 -5.85213 -5.85195 -4.83789 -4.83709 -4.83517 -1.11427 -1.09093 -1.04629 -1.02673 -0.92307 -0.87192 -0.80495 -0.78813 -0.77161 -0.75942 -0.75527 -0.72483 -0.69457 -0.68686 -0.66924 -0.65290 -0.63106 -0.61319 -0.59868 -0.58142 -0.55977 -0.54452 -0.52952 -0.52441 -0.50086 -0.49007 -0.48166 -0.47677 -0.47066 -0.46405 -0.45263 -0.44701 -0.44442 -0.43913 -0.43527 -0.42066 -0.41721 -0.40927 -0.40088 -0.39294 -0.38819 -0.38553 -0.38416 -0.37894 -0.37601 -0.37433 -0.36880 -0.36202 -0.35899 -0.35219 -0.34449 -0.33927 -0.33629 -0.32978 -0.31785 -0.30849 -0.29674 -0.28021 -0.26866 -0.25929 -0.25039 -0.24387 -0.05288 -0.02348 -0.00183 0.01111 0.01239 0.01652 0.02183 0.02625 0.02816 0.03028 0.03261 0.03538 0.04163 0.04431 0.04597 0.04730 0.05254 0.05672 0.06107 0.06268 0.06386 0.06628 0.06877 0.07406 0.07630 0.07985 0.08231 0.08596 0.09089 0.09303 0.09535 0.09958 0.10284 0.10402 0.10597 0.10722 0.11302 0.11442 0.11913 0.12359 0.12547 0.12589 0.12766 0.13182 0.13430 0.13792 0.14257 0.14487 0.14587 0.14818 0.15273 0.15439 0.15887 0.16143 0.16597 0.16840 0.17359 0.17630 0.18004 0.18236 0.18241 0.18601 0.18672 0.19041 0.19456 0.19919 0.20101 0.20445 0.20545 0.20903 0.21057 0.21459 0.21499 0.22037 0.22212 0.22606 0.22719 0.22823 0.23121 0.23604 0.23693 0.23930 0.24145 0.24338 0.24636 0.24947 0.25379 0.25461 0.25599 0.25810 0.26282 0.26470 0.26665 0.27268 0.27410 0.27807 0.27945 0.28448 0.28692 0.29070 0.29230 0.29395 0.29801 0.29946 0.30857 0.31513 0.31603 0.32476 0.32817 0.33198 0.33715 0.34136 0.34258 0.34903 0.35208 0.35490 0.35761 0.36317 0.36898 0.36936 0.37405 0.37857 0.38215 0.38641 0.39422 0.39779 0.39899 0.40484 0.40697 0.41064 0.41414 0.41994 0.42818 0.43721 0.43837 0.44120 0.45235 0.45775 0.46150 0.46697 0.46984 0.47462 0.48146 0.48910 0.49747 0.50267 0.51406 0.52758 0.53068 0.53560 0.54496 0.54707 0.55208 0.55496 0.55946 0.56299 0.56974 0.57583 0.58004 0.58574 0.59204 0.59314 0.59970 0.60328 0.61360 0.61627 0.63067 0.63230 0.63980 0.64311 0.64519 0.65386 0.65597 0.65739 0.66511 0.67040 0.67639 0.68142 0.68279 0.69325 0.69473 0.70316 0.70516 0.70745 0.71658 0.71848 0.72408 0.72917 0.73045 0.73413 0.73851 0.74310 0.74783 0.75005 0.75209 0.75575 0.76953 0.77285 0.77417 0.78477 0.79007 0.79350 0.80423 0.80692 0.80932 0.81881 0.82381 0.82803 0.83794 0.84380 0.85263 0.85430 0.86070 0.86485 0.87474 0.87548 0.89023 0.90032 0.90879 0.92473 0.92959 0.93451 0.94593 0.94754 0.96097 0.97379 0.97955 0.98693 0.99714 1.01468 1.02810 1.03046 1.04414 1.04653 1.05833 1.06309 1.06779 1.08106 1.08696 1.09598 1.10180 1.11231 1.11945 1.13207 1.14121 1.16217 1.16660 1.17938 1.18734 1.19368 1.20040 1.20924 1.21678 1.22471 1.23925 1.24906 1.26147 1.27333 1.28992 1.30336 1.31981 1.32344 1.32606 1.33768 1.34255 1.35492 1.36511 1.37777 1.38806 1.40986 1.41262 1.43093 1.43854 1.45341 1.46123 1.46991 1.47421 1.49329 1.49648 1.50762 1.51198 1.51570 1.52186 1.52647 1.53489 1.53848 1.54237 1.54605 1.55707 1.56477 1.56873 1.57360 1.57773 1.57920 1.58314 1.59654 1.59795 1.60662 1.61260 1.61429 1.62690 1.63227 1.63657 1.64668 1.64941 1.65975 1.66109 1.66863 1.67282 1.67721 1.68156 1.68766 1.69445 1.70597 1.72230 1.72531 1.73192 1.73739 1.75013 1.76390 1.76634 1.77580 1.78032 1.78391 1.79261 1.80766 1.81099 1.81584 1.82252 1.82705 1.83170 1.84567 1.85769 1.86616 1.87328 1.88324 1.88800 1.90518 1.91120 1.92620 1.93271 1.93726 1.94392 1.94929 1.95827 1.96923 1.97516 1.98144 1.98659 1.99469 2.00459 2.01132 2.02183 2.03074 2.04098 2.05606 2.06154 2.07071 2.07938 2.09736 2.11221 2.11844 2.12936 2.13857 2.14515 2.15027 2.15732 2.17196 2.19042 2.20346 2.24657 2.26000 2.26957 2.27806 2.28407 2.31658 2.31677 2.33733 2.34418 2.34882 2.35413 2.37043 2.38812 2.39308 2.40943 2.41686 2.45052 2.45954 2.47763 2.48294 2.48732 2.49713 2.50605 2.50994 2.51407 2.53322 2.53425 2.54169 2.54336 2.55412 2.56023 2.57977 2.58548 2.58859 2.59824 2.60473 2.61414 2.61970 2.62582 2.63420 2.64372 2.65698 2.66995 2.67925 2.69086 2.69698 2.70188 2.70918 2.72154 2.73268 2.73703 2.74367 2.75084 2.75807 2.76841 2.77192 2.77817 2.78632 2.79877 2.80764 2.82895 2.83091 2.83573 2.84107 2.85547 2.85846 2.87019 2.87898 2.88735 2.89987 2.91168 2.91770 2.92821 2.93082 2.94128 2.94816 2.96256 2.98673 2.99280 2.99697 3.01524 3.02820 3.04288 3.07424 3.10279 3.12612 3.13513 3.14427 3.17119 3.18826 3.19685 3.21237 3.21734 3.25258 3.26952 3.29698 3.33326 3.33974 3.34687 3.36540 3.37854 3.41992 3.43055 3.44188 3.54632 3.56327 3.58838 3.61725 3.63676 3.70584 3.78713 3.79686 3.79970 3.80521 3.81483 3.82282 3.82547 3.84358 3.84984 3.85415 3.85689 3.86538 4.00342 4.00507 4.01468 4.03383 4.06353 4.10253 4.12455 4.18138 4.18531 4.23037 4.24265 4.30905 4.31849 4.37024 4.42303 4.81200 4.83794 5.10650 5.11358 5.16210 5.17774 5.23712 5.25050 5.26148 5.41720 5.55032 5.64477 5.71794 5.91773 7.27984 8.02756 14.00926 14.07613 14.11463 17.39235 17.40749 17.54228 23.60846 23.82418 23.82973 23.86304 23.87530 23.94899 23.96633 23.97680 23.98191 23.98903 24.00054 24.02016 24.05517 24.09020 24.18431 35.55601 49.92320 49.95034 49.97872 50.02936 163.41554 189.23169 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 -0.304934 -0.360212 0.002597 -0.039271 0.195803 -0.269027 -0.034509 -0.022581 -0.585087 -0.496033 0.291309 1.354819 -0.153151 0.066204 -0.183461 -0.317399 -1.133465 -0.328825 -0.337806 -0.556590 -0.440967 -0.562660 0.177685 0.308098 0.158858 0.157764 0.168165 0.153327 0.155830 0.158034 0.194284 0.200969 0.185927 0.181596 0.170597 0.169306 0.165603 0.166552 0.166322 0.163085 0.183066 0.164198 0.154473 0.163897 0.180026 0.167585 -0.00000 2.3061 3.5975 -1.8987 4.6761 -136.9759 -146.2775 -144.7095 16.4128 0.7404 2.1233 5.6784 -3.6232 -2.0552 16.4128 0.7404 2.1233 -17.9410 74.7827 37.4517 -17.1543 -32.0729 -32.1759 23.6761 11.4403 -40.2218 12.3254 -4415.5167 -3190.2865 -1810.5357 115.5127 -45.5062 122.3611 22.3991 0.9957 12.8587 -1340.9327 -1149.6279 -890.1266 16.7965 40.1253 1.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF129 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.7368384 RMSD=1.969e-10 Dipole=-0.0341824,-1.8393568,0.010247 Quadrupole=-5.2715486,7.5959348,-2.3243862,-9.0631195,-5.8215709,1.9817716 PG=C01 [X(C15H24N1O4P1S1)] 0 2.4542111486 1.8417856722 0.8131535058 0 1.2951149285 0.3512565613 0.3154075752 0 -0.1585770646 0.3103149973 1.0969154907 0 0.7436199221 0.3279221316 -1.1943399991 0 -1.7865093067 -1.2100526812 -0.5417212623 0 -2.4521588918 0.0669304858 -2.2749593312 0 1.9108985045 -1.1577838309 0.5666136853 0 2.6908389257 -1.5680348463 1.7584989974 0 1.7886801164 -1.8408668277 2.9639554994 0 3.5329781466 -2.7850871032 1.3818655618 0 -1.1537949331 1.2544054646 0.8833912736 0 -2.0773040657 1.1049861334 -0.1620087743 0 1.4736804722 0.8097019282 -2.3630963863 0 -1.8492412018 -2.4358104062 -1.355634698 0 -1.2135972215 2.348322083 1.7404686807 0 -3.0504566756 2.0977315114 -0.3345357466 0 -2.103793765 -0.0479861519 -1.1132251911 0 -2.2029768742 3.3121733864 1.5655811592 0 -3.1214603369 3.1898427749 0.5230987488 0 -1.955506963 -3.5678501168 -0.3519468663 0 -0.6263027808 -2.5372581458 -2.2532973031 0 2.5335374892 -0.1724553792 -2.8164703811 0 3.3588154076 -0.7354324842 1.9904119373 0 1.303668902 -1.8925871903 0.2107136169 0 2.3870240206 -2.1482219247 3.8267969321 0 1.0771645361 -2.6420810885 2.7373125219 0 1.221119776 -0.9489634311 3.2411998282 0 2.8920587644 -3.629101336 1.1036622981 0 4.190236316 -2.5583605489 0.5385678013 0 4.1495889242 -3.0960515293 2.2294014301 0 0.6953096549 0.9391923344 -3.1152784077 0 1.8986340344 1.7882958198 -2.1280374107 0 -2.7560763742 -2.3721301516 -1.9605368065 0 -0.4781363151 2.4308786205 2.5306018668 0 -3.7595459268 1.9919486228 -1.1467667598 0 -2.2490408783 4.1603902631 2.2392075398 0 -3.8902205031 3.9401672476 0.3797811067 0 -2.8407271381 -3.4485997578 0.277337251 0 -2.0320951041 -4.5215906764 -0.8804602892 0 -1.0707373688 -3.5981750801 0.2908477382 0 -0.550231347 -1.6778706246 -2.9193483147 0 -0.708001896 -3.4406538691 -2.8643031007 0 0.2883424008 -2.6075194177 -1.6600112881 0 2.0973481945 -1.1549993419 -3.0112172773 0 3.3252046234 -0.2792571256 -2.0712557066 0 2.9844816036 0.1956435017 -3.7431702267 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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.4542,1.8418,.8132;1.2951,.3513,.3154;-.1586,.3103,1.0969;.7436,.3279,-1.1943;-1.7865,-1.2101,-.5417;-2.4522,.0669,-2.275;1.9109,-1.1578,.5666;2.6908,-1.568,1.7585;1.7887,-1.8409,2.964;3.533,-2.7851,1.3819;-1.1538,1.2544,.8834;-2.0773,1.105,-.162;1.4737,.8097,-2.3631;-1.8492,-2.4358,-1.3556;-1.2136,2.3483,1.7405;-3.0505,2.0977,-.3345;-2.1038,-.048,-1.1132;-2.203,3.3122,1.5656;-3.1215,3.1898,.5231;-1.9555,-3.5678,-.3519;-.6263,-2.5373,-2.2533;2.5335,-.1725,-2.8165;3.3588,-.7354,1.9904;1.3037,-1.8926,.2107;2.387,-2.1482,3.8268;1.0772,-2.6421,2.7373;1.2211,-.949,3.2412;2.8921,-3.6291,1.1037;4.1902,-2.5584,.5386;4.1496,-3.0961,2.2294;.6953,.9392,-3.1153;1.8986,1.7883,-2.128;-2.7561,-2.3721,-1.9605;-.4781,2.4309,2.5306;-3.7595,1.9919,-1.1468;-2.249,4.1604,2.2392;-3.8902,3.9402,.3798;-2.8407,-3.4486,.2773;-2.0321,-4.5216,-.8805;-1.0707,-3.5982,.2908;-.5502,-1.6779,-2.9193;-.708,-3.4407,-2.8643;.2883,-2.6075,-1.66;2.0973,-1.155,-3.0112;3.3252,-.2793,-2.0713;2.9845,.1956,-3.7432; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Isofenphos CONF129 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 2389.1913294393 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 -0.0578436757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.952673 0.000000 3.041806 1.650955 0.000000 3.041042 1.607492 2.462544 0.000000 5.397510 3.559321 2.765287 3.031968 0.000000 6.062922 4.564308 4.085253 3.383616 2.253417 0.000000 3.058331 1.649090 2.592154 2.582793 3.860306 5.348900 0.000000 3.546343 2.777452 3.476358 4.013175 5.046366 6.737383 1.482297 0.000000 4.316342 3.473301 3.450396 4.804916 5.046749 7.005044 2.495754 1.530181 0.000000 4.784885 3.997751 4.826002 4.910008 5.871786 7.571541 2.438010 1.527176 2.537151 0.000000 3.656181 2.671225 1.388293 2.962351 2.916304 3.615387 3.912972 4.849040 4.750539 6.207400 0.000000 4.693447 3.488444 2.428560 3.102765 2.363926 2.383828 4.642928 5.793840 5.778887 6.999392 1.402874 0.000000 3.480690 2.723314 3.858152 1.459826 4.245663 3.996460 3.556032 4.911482 5.958374 5.584618 4.200127 4.188254 0.000000 6.443692 4.521847 4.051488 3.793041 1.472709 2.733565 4.412147 5.573436 5.678670 6.048486 4.372022 3.743527 4.752908 0.000000 3.816977 3.508947 2.383422 4.065196 4.265988 4.781469 4.840784 5.530172 5.297159 7.000747 1.390975 2.431315 5.140823 5.733919 0.000000 5.628860 4.728276 3.688750 4.273933 3.547101 2.871821 6.002124 7.126087 7.057609 8.374340 2.406631 1.400834 5.122684 4.799850 2.782533 0.000000 5.296941 3.708499 2.965969 2.873265 1.333298 1.218273 4.491243 5.791878 5.915165 6.744657 2.566164 1.494945 3.885374 2.413558 3.831228 2.471160 0.000000 4.941416 4.750432 3.662017 5.020493 5.006466 5.034227 6.156494 6.913977 6.666528 8.373262 2.408438 2.805715 5.934196 6.457395 1.392288 2.409053 4.298431 0.000000 5.743649 5.254222 4.171286 5.106763 4.719642 4.246136 6.650443 7.612256 7.441458 8.984365 2.783422 2.430280 5.925412 6.065983 2.414558 1.390426 3.767856 1.394757 0.000000 7.075820 5.135300 4.513128 4.813726 2.371452 4.142013 4.647716 5.481038 5.291183 5.808812 5.042118 4.678281 5.913291 1.516640 6.318997 5.770445 3.604300 7.146529 6.913144 0.000000 6.169985 4.316666 4.421693 3.347736 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5.069882 3.856578 3.596471 4.938630 4.582946 6.702070 2.758656 2.171542 1.095247 2.808684 4.857655 5.691858 6.171402 5.035734 5.580807 6.995665 5.628007 6.898219 7.519477 4.426925 5.274370 6.250166 3.065795 2.645137 1.773867 0.000000 3.899257 3.202547 2.843818 4.640308 4.839886 6.704702 2.769984 2.177550 1.092923 3.489006 4.006784 5.165282 5.879186 5.724397 4.364875 6.349378 5.552281 5.717466 6.586030 5.464451 6.010420 6.246661 2.485922 3.175073 1.772139 1.772364 0.000000 5.496063 4.360599 4.982512 5.055160 5.517978 7.323687 2.712657 2.171934 2.806407 1.095689 6.345557 6.979117 5.808028 5.472843 7.279528 8.377262 6.534334 8.622880 9.110294 5.061763 4.983991 5.238738 3.062271 2.517106 3.140625 2.633793 3.813692 0.000000 4.738192 4.110645 5.239583 4.817962 6.221451 7.676555 2.675403 2.171905 3.487804 1.092952 6.573793 7.293352 5.209911 6.330743 7.397399 8.652695 6.974612 8.740200 9.300698 6.291442 5.567226 4.437733 2.474304 2.980439 3.772564 3.812178 4.325509 1.775129 0.000000 5.409464 4.867785 5.607687 5.919985 6.817138 8.595161 3.396098 2.164379 2.772895 1.093263 6.990286 7.883004 6.595941 7.019570 7.657939 9.240661 7.718073 9.047712 9.761767 6.645160 6.573886 6.051434 2.500992 3.690893 2.560603 3.147039 3.769570 1.769975 1.774734 0.000000 4.397839 3.532002 4.343637 2.016430 4.171556 3.372467 4.408094 5.832841 6.773572 6.492066 4.416776 4.054217 1.090141 4.578398 5.404429 4.806819 3.580184 5.995127 5.733319 5.914073 3.817771 2.168900 5.997225 4.410363 7.783729 6.871983 6.651799 6.595034 6.148006 7.535306 0.000000 2.993682 2.898231 4.100837 2.082916 5.008670 4.681248 3.992578 5.195932 6.253903 5.992189 4.321003 4.487791 1.092467 5.699671 4.996494 5.273130 4.518983 5.726101 5.847581 6.833535 5.010131 2.172921 5.046084 4.401436 7.155051 6.631341 6.064678 6.385841 5.590675 6.921771 1.773023 0.000000 7.252416 5.385992 4.826026 4.486113 2.074493 2.477952 5.444427 6.644297 6.722178 7.134031 4.879241 3.973131 5.308197 1.091930 6.193493 4.765522 2.558330 6.711984 6.102253 2.158291 2.156133 5.792340 7.461949 4.628803 7.745634 6.069300 6.700862 6.547574 7.384542 8.109738 4.920401 6.245281 0.000000 3.448959 3.518001 2.579606 4.448630 4.940384 5.707752 4.737429 5.160412 4.855313 6.679441 2.133988 3.400806 5.512358 6.377102 1.082603 3.864820 4.697341 2.164029 3.404887 6.817364 6.898553 6.666236 5.003951 5.220064 5.554946 5.310048 3.849124 7.079388 7.117191 7.214813 5.956347 5.269238 6.959039 0.000000 6.517255 5.511753 4.563878 4.801016 3.809431 2.586073 6.708981 7.919692 7.897552 9.077167 3.384590 2.141585 5.501257 4.826794 3.865874 1.083382 2.627541 3.394515 2.151872 5.898954 5.617414 6.861155 8.243274 6.524455 8.925115 7.743001 7.260182 8.994692 9.313684 9.992030 4.982878 5.746248 4.551303 4.948065 0.000000 5.434164 5.547211 4.527466 5.952569 6.065407 6.097161 6.955979 7.579469 7.269356 9.077799 3.388591 3.889836 6.801983 7.522805 2.145804 3.394257 5.382410 1.084143 2.155947 8.156344 8.226444 8.197956 7.448425 7.305824 7.988249 7.588502 6.257116 9.401944 9.460342 9.674632 6.907665 6.473242 7.782593 2.492433 4.295182 0.000000 6.696479 6.306515 5.255023 6.082651 5.639107 4.910970 7.725089 8.692036 8.505776 10.066633 3.867165 3.408585 6.789302 6.915949 3.398493 2.147096 4.617982 2.155757 1.083752 7.787738 7.716431 8.270088 8.775186 7.811920 9.399691 8.576646 7.630014 10.189070 10.370625 10.842878 6.499875 6.665624 6.827040 4.306542 2.478504 2.489867 0.000000 7.504109 5.616542 4.689891 5.410683 2.606401 4.361669 5.282941 6.027320 5.588751 6.502642 5.033021 4.637994 6.612045 2.162264 6.196177 5.583920 3.747120 6.911899 6.648919 1.092627 3.484011 7.013379 6.980704 4.427373 6.451281 4.695937 5.615271 5.794845 7.091912 7.266317 6.577698 7.461397 2.484760 6.725125 5.698409 7.880086 7.463632 0.000000 7.967925 6.020388 5.546837 5.596507 3.337865 4.814105 5.381117 6.163903 6.046829 6.253287 6.102845 5.672441 6.550676 2.147022 7.398304 6.719414 4.480230 8.208543 7.913463 1.093075 2.792581 6.596068 7.186015 4.385161 6.878936 5.127215 6.350996 5.383361 6.677224 7.065169 6.500254 7.538020 2.512149 7.898542 6.743975 9.228011 8.754552 1.773609 0.000000 6.503171 4.603897 4.093663 4.572955 2.628427 4.682381 3.862863 4.519394 4.290677 4.800586 4.889330 4.830940 5.739936 2.160570 6.122307 6.062487 3.955056 7.117572 7.094829 1.094039 2.792085 5.863598 5.541187 2.924595 5.153777 3.393050 4.579903 4.045414 5.368466 5.591236 5.942080 6.609254 3.067945 6.458882 6.367567 8.085780 8.048851 1.776350 1.774505 0.000000 5.945269 4.241026 4.498516 2.944980 2.720358 2.660244 4.298788 5.691999 6.333272 6.033156 4.839769 4.204660 3.254789 2.169585 6.193882 5.214169 2.886548 6.909899 6.492788 3.484017 1.089935 3.433146 6.346226 3.644220 7.372867 5.964556 6.451461 5.642808 5.933336 7.114012 2.904958 4.317108 2.503411 6.825612 5.187419 7.973829 7.321348 4.312847 3.799964 3.776752 0.000000 7.171293 5.338691 5.482963 4.370143 3.396049 3.961383 4.882758 6.035654 6.539215 6.037021 6.023913 5.462621 4.803798 2.142013 7.414296 6.523843 4.065059 8.213373 7.827053 2.807914 1.093676 4.603367 6.886616 3.987362 7.484677 5.933181 6.870749 5.361035 6.029155 7.047039 4.606010 5.888850 2.480553 7.977013 6.463360 9.284207 8.667590 3.797168 2.618641 3.179838 1.770685 0.000000 5.532074 3.697327 4.039077 3.006816 2.740163 3.878297 3.113243 4.305663 4.921365 4.451090 4.843875 4.650053 3.684665 2.165962 6.195115 5.919785 3.545772 7.187063 7.071219 2.769138 1.092475 3.508252 5.124266 2.245357 5.892409 4.467649 5.257637 3.932030 4.478944 5.502310 3.855203 4.704814 3.068258 6.598044 6.148490 8.212601 8.030775 3.775157 3.107378 2.575723 1.775777 1.771196 0.000000 4.871743 3.738826 4.910509 2.707892 4.602802 4.767935 3.582687 4.824212 6.022323 4.900755 5.616328 5.536537 2.160804 4.467326 6.768614 6.651675 4.741038 7.706848 7.655391 5.414721 3.146960 1.092511 5.175290 3.399235 6.915840 6.024764 6.316878 4.866722 4.353226 5.953441 2.522336 3.079364 5.112834 7.085436 6.905264 8.643577 8.562159 6.360800 5.738150 5.187437 2.700280 3.621573 2.684786 0.000000 3.684735 3.196087 4.745697 2.793247 5.416223 5.791310 3.119363 4.090280 5.491164 4.271581 5.580636 5.894782 2.167751 5.651347 6.483374 7.022487 5.517729 7.528994 7.766905 6.454207 4.554791 1.092469 4.087343 3.449177 6.257814 5.810245 5.753074 4.635642 3.571242 5.206687 3.080739 2.512589 6.432290 6.556472 7.497116 8.328432 8.710539 7.319791 6.936573 5.993251 4.206469 5.185567 3.848696 1.777100 0.000000 4.873506 4.398890 5.772209 3.396394 5.915033 5.632874 4.643122 5.784907 7.110756 5.954124 6.296934 6.266841 2.136397 5.999146 7.233822 7.187295 5.732932 8.050175 8.028001 7.075858 4.767204 1.094358 5.820738 4.776927 7.947016 7.327155 7.293901 6.174868 5.231794 6.918406 2.487453 2.514808 6.536455 7.506412 7.446471 8.882444 8.847695 7.961033 7.457442 6.863757 4.084475 5.256377 4.412079 1.773978 1.771135 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:1.1996,-2.7699,.9456;.9013,-.9389,.3362;-.1996,-.7833,-.8842;.2275,.0782,1.3828;-1.0451,1.8448,-.7272;-2.509,2.0263,.9764;2.2273,-.1432,-.2366;3.2697,-.745,-1.1016;2.816,-.8388,-2.56;4.5491,.0746,-.9478;-1.5552,-1.0265,-.7094;-2.414,-.0204,-.242;.4342,.0561,2.8278;-.5926,3.2354,-.5527;-2.0385,-2.2937,-1.0183;-3.7697,-.3305,-.074;-1.9875,1.3734,.0899;-3.3936,-2.5744,-.8658;-4.2615,-1.5925,-.3883;.037,3.6122,-1.88;.368,3.3351,.6215;1.768,.6561,3.2209;3.4471,-1.7511,-.7148;2.0339,.8309,-.4579;3.6045,-1.279,-3.1776;2.5865,.1565,-2.9553;1.9207,-1.4584,-2.655;4.3938,1.1038,-1.2901;4.8705,.1031,.0965;5.3528,-.3615,-1.5471;-.4009,.6405,3.2145;.3315,-.9737,3.1776;-1.4821,3.84,-.3639;-1.3422,-3.0446,-1.3694;-4.435,.4401,.2964;-3.7668,-3.5619,-1.1128;-5.3162,-1.8078,-.263;-.6846,3.5157,-2.6947;.3806,4.6492,-1.8425;.8963,2.9703,-2.0957;-.1001,3.0002,1.5471;.6698,4.379,.746;1.2658,2.7388,.4428;1.8689,1.6718,2.8315;2.6018,.053,2.854;1.8303,.6964,4.3127; 0.2818884 0.2187867 0.1756746 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= 1.32D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.34D-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 -1681.73683843998 -1681.73683844 1 1.676612606339e+03 -8.735520925235e+03 2.988039373470e+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 4.5686 271.38 0.0089 0.000 92 93 0.70202 -1681.56894424 2 Singlet-A 4.7482 261.12 0.0146 0.000 90 93 -0.18173 91 93 0.66642 3 Singlet-A 4.8532 255.47 0.0323 0.000 89 93 -0.20780 89 94 -0.19911 90 93 0.58194 91 93 0.22767 4 Singlet-A 5.0763 244.24 0.0893 0.000 87 93 -0.39194 89 93 0.51233 90 93 0.21086 5 Singlet-A 5.3266 232.76 0.0605 0.000 87 93 0.11473 90 93 0.10197 92 94 0.67516 6 Singlet-A 5.4672 226.78 0.0352 0.000 87 93 0.40111 88 93 0.38828 89 93 0.28161 90 93 0.13836 90 94 0.20110 91 94 -0.12822 92 94 -0.11583 7 Singlet-A 5.4948 225.64 0.0116 0.000 91 94 0.68171 8 Singlet-A 5.6272 220.33 0.0631 0.000 87 93 -0.33135 88 93 0.56821 89 93 -0.15658 90 94 -0.16127 9 Singlet-A 5.7998 213.77 0.0260 0.000 92 95 0.65181 92 96 0.12282 92 97 0.16100 10 Singlet-A 5.9719 207.61 0.0556 0.000 91 95 0.64098 91 96 0.15485 91 97 0.16598 PT31766.200S 2024-09-17T21:11:59.000 -88.80743 -77.19415 -19.16947 -19.16539 -19.15557 -19.11856 -14.32461 -10.31533 -10.25489 -10.23375 -10.22898 -10.21202 -10.20156 -10.18900 -10.18735 -10.18376 -10.18146 -10.16000 -10.15932 -10.15837 -10.15679 -10.15402 -7.89546 -6.67525 -5.85988 -5.85213 -5.85195 -4.83789 -4.83709 -4.83517 -1.11427 -1.09093 -1.04629 -1.02673 -0.92307 -0.87192 -0.80495 -0.78813 -0.77161 -0.75942 -0.75527 -0.72483 -0.69457 -0.68686 -0.66924 -0.65290 -0.63106 -0.61319 -0.59868 -0.58142 -0.55977 -0.54452 -0.52952 -0.52441 -0.50086 -0.49007 -0.48166 -0.47677 -0.47066 -0.46405 -0.45263 -0.44701 -0.44442 -0.43913 -0.43527 -0.42066 -0.41721 -0.40927 -0.40088 -0.39294 -0.38819 -0.38553 -0.38416 -0.37894 -0.37601 -0.37433 -0.36880 -0.36202 -0.35899 -0.35219 -0.34449 -0.33927 -0.33629 -0.32978 -0.31785 -0.30849 -0.29674 -0.28021 -0.26866 -0.25929 -0.25039 -0.24387 -0.05288 -0.02348 -0.00183 0.01111 0.01239 0.01652 0.02183 0.02625 0.02816 0.03028 0.03261 0.03538 0.04163 0.04431 0.04597 0.04730 0.05254 0.05672 0.06107 0.06268 0.06386 0.06628 0.06877 0.07406 0.07630 0.07985 0.08231 0.08596 0.09089 0.09303 0.09535 0.09958 0.10284 0.10402 0.10597 0.10722 0.11302 0.11442 0.11913 0.12359 0.12547 0.12589 0.12766 0.13182 0.13430 0.13792 0.14257 0.14487 0.14587 0.14818 0.15273 0.15439 0.15887 0.16143 0.16597 0.16840 0.17359 0.17630 0.18004 0.18236 0.18241 0.18601 0.18672 0.19041 0.19456 0.19919 0.20101 0.20445 0.20545 0.20903 0.21057 0.21459 0.21499 0.22037 0.22212 0.22606 0.22719 0.22823 0.23121 0.23604 0.23693 0.23930 0.24145 0.24338 0.24636 0.24947 0.25379 0.25461 0.25599 0.25810 0.26282 0.26470 0.26665 0.27268 0.27410 0.27807 0.27945 0.28448 0.28692 0.29070 0.29230 0.29395 0.29801 0.29946 0.30857 0.31513 0.31603 0.32476 0.32817 0.33198 0.33715 0.34136 0.34258 0.34903 0.35208 0.35490 0.35761 0.36317 0.36898 0.36936 0.37405 0.37857 0.38215 0.38641 0.39422 0.39779 0.39899 0.40484 0.40697 0.41064 0.41414 0.41994 0.42818 0.43721 0.43837 0.44120 0.45235 0.45775 0.46150 0.46697 0.46984 0.47462 0.48146 0.48910 0.49747 0.50267 0.51406 0.52758 0.53068 0.53560 0.54496 0.54707 0.55208 0.55496 0.55946 0.56299 0.56974 0.57583 0.58004 0.58574 0.59204 0.59314 0.59970 0.60328 0.61360 0.61627 0.63067 0.63230 0.63980 0.64311 0.64519 0.65386 0.65597 0.65739 0.66511 0.67040 0.67639 0.68142 0.68279 0.69325 0.69473 0.70316 0.70516 0.70745 0.71658 0.71848 0.72408 0.72917 0.73045 0.73413 0.73851 0.74310 0.74783 0.75005 0.75209 0.75575 0.76953 0.77285 0.77417 0.78477 0.79007 0.79350 0.80423 0.80692 0.80932 0.81881 0.82381 0.82803 0.83794 0.84380 0.85263 0.85430 0.86070 0.86485 0.87474 0.87548 0.89023 0.90032 0.90879 0.92473 0.92959 0.93451 0.94593 0.94754 0.96097 0.97379 0.97955 0.98693 0.99714 1.01468 1.02810 1.03046 1.04414 1.04653 1.05833 1.06309 1.06779 1.08106 1.08696 1.09598 1.10180 1.11231 1.11945 1.13207 1.14121 1.16217 1.16660 1.17938 1.18734 1.19368 1.20040 1.20924 1.21678 1.22471 1.23925 1.24906 1.26147 1.27333 1.28992 1.30336 1.31981 1.32344 1.32606 1.33768 1.34255 1.35492 1.36511 1.37777 1.38806 1.40986 1.41262 1.43093 1.43854 1.45341 1.46123 1.46991 1.47421 1.49329 1.49648 1.50762 1.51198 1.51570 1.52186 1.52647 1.53489 1.53848 1.54237 1.54605 1.55707 1.56477 1.56873 1.57360 1.57773 1.57920 1.58314 1.59654 1.59795 1.60662 1.61260 1.61429 1.62690 1.63227 1.63657 1.64668 1.64941 1.65975 1.66109 1.66863 1.67282 1.67721 1.68156 1.68766 1.69445 1.70597 1.72230 1.72531 1.73192 1.73739 1.75013 1.76390 1.76634 1.77580 1.78032 1.78391 1.79261 1.80766 1.81099 1.81584 1.82252 1.82705 1.83170 1.84567 1.85769 1.86616 1.87328 1.88324 1.88800 1.90518 1.91120 1.92620 1.93271 1.93726 1.94392 1.94929 1.95827 1.96923 1.97516 1.98144 1.98659 1.99469 2.00459 2.01132 2.02183 2.03074 2.04098 2.05606 2.06154 2.07071 2.07938 2.09736 2.11221 2.11844 2.12936 2.13857 2.14515 2.15027 2.15732 2.17196 2.19042 2.20346 2.24657 2.26000 2.26957 2.27806 2.28407 2.31658 2.31677 2.33733 2.34418 2.34882 2.35413 2.37043 2.38812 2.39308 2.40943 2.41686 2.45052 2.45954 2.47763 2.48294 2.48732 2.49713 2.50605 2.50994 2.51407 2.53322 2.53425 2.54169 2.54336 2.55412 2.56023 2.57977 2.58548 2.58859 2.59824 2.60473 2.61414 2.61970 2.62582 2.63420 2.64372 2.65698 2.66995 2.67925 2.69086 2.69698 2.70188 2.70918 2.72154 2.73268 2.73703 2.74367 2.75084 2.75807 2.76841 2.77192 2.77817 2.78632 2.79877 2.80764 2.82895 2.83091 2.83573 2.84107 2.85547 2.85846 2.87019 2.87898 2.88735 2.89987 2.91168 2.91770 2.92821 2.93082 2.94128 2.94816 2.96256 2.98673 2.99280 2.99697 3.01524 3.02820 3.04288 3.07424 3.10279 3.12612 3.13513 3.14427 3.17119 3.18826 3.19685 3.21237 3.21734 3.25258 3.26952 3.29698 3.33326 3.33974 3.34687 3.36540 3.37854 3.41992 3.43055 3.44188 3.54632 3.56327 3.58838 3.61725 3.63676 3.70584 3.78713 3.79686 3.79970 3.80521 3.81483 3.82282 3.82547 3.84358 3.84984 3.85415 3.85689 3.86538 4.00342 4.00507 4.01468 4.03383 4.06353 4.10253 4.12455 4.18138 4.18531 4.23037 4.24265 4.30905 4.31849 4.37024 4.42303 4.81200 4.83794 5.10650 5.11358 5.16210 5.17774 5.23712 5.25050 5.26148 5.41720 5.55032 5.64477 5.71794 5.91773 7.27984 8.02756 14.00926 14.07613 14.11463 17.39235 17.40749 17.54228 23.60846 23.82418 23.82973 23.86304 23.87530 23.94899 23.96633 23.97680 23.98191 23.98903 24.00054 24.02016 24.05517 24.09020 24.18431 35.55601 49.92320 49.95034 49.97872 50.02936 163.41554 189.23169 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 -0.304934 -0.360212 0.002597 -0.039271 0.195803 -0.269027 -0.034509 -0.022581 -0.585087 -0.496033 0.291309 1.354819 -0.153151 0.066204 -0.183461 -0.317399 -1.133465 -0.328825 -0.337806 -0.556590 -0.440967 -0.562660 0.177685 0.308098 0.158858 0.157764 0.168165 0.153327 0.155830 0.158034 0.194284 0.200969 0.185927 0.181596 0.170597 0.169306 0.165603 0.166552 0.166322 0.163085 0.183066 0.164198 0.154473 0.163897 0.180026 0.167585 -0.00000 2.3061 3.5975 -1.8987 4.6761 -136.9759 -146.2775 -144.7095 16.4128 0.7404 2.1233 5.6784 -3.6232 -2.0552 16.4128 0.7404 2.1233 -17.9410 74.7827 37.4517 -17.1543 -32.0729 -32.1759 23.6761 11.4403 -40.2218 12.3254 -4415.5167 -3190.2865 -1810.5357 115.5127 -45.5062 122.3611 22.3991 0.9957 12.8587 -1340.9327 -1149.6279 -890.1266 16.7965 40.1253 1.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF129 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.7368384 RMSD=4.700e-09 PG=C01 [X(C15H24N1O4P1S1)] 0 2.4542111486 1.8417856722 0.8131535058 0 1.2951149285 0.3512565613 0.3154075752 0 -0.1585770646 0.3103149973 1.0969154907 0 0.7436199221 0.3279221316 -1.1943399991 0 -1.7865093067 -1.2100526812 -0.5417212623 0 -2.4521588918 0.0669304858 -2.2749593312 0 1.9108985045 -1.1577838309 0.5666136853 0 2.6908389257 -1.5680348463 1.7584989974 0 1.7886801164 -1.8408668277 2.9639554994 0 3.5329781466 -2.7850871032 1.3818655618 0 -1.1537949331 1.2544054646 0.8833912736 0 -2.0773040657 1.1049861334 -0.1620087743 0 1.4736804722 0.8097019282 -2.3630963863 0 -1.8492412018 -2.4358104062 -1.355634698 0 -1.2135972215 2.348322083 1.7404686807 0 -3.0504566756 2.0977315114 -0.3345357466 0 -2.103793765 -0.0479861519 -1.1132251911 0 -2.2029768742 3.3121733864 1.5655811592 0 -3.1214603369 3.1898427749 0.5230987488 0 -1.955506963 -3.5678501168 -0.3519468663 0 -0.6263027808 -2.5372581458 -2.2532973031 0 2.5335374892 -0.1724553792 -2.8164703811 0 3.3588154076 -0.7354324842 1.9904119373 0 1.303668902 -1.8925871903 0.2107136169 0 2.3870240206 -2.1482219247 3.8267969321 0 1.0771645361 -2.6420810885 2.7373125219 0 1.221119776 -0.9489634311 3.2411998282 0 2.8920587644 -3.629101336 1.1036622981 0 4.190236316 -2.5583605489 0.5385678013 0 4.1495889242 -3.0960515293 2.2294014301 0 0.6953096549 0.9391923344 -3.1152784077 0 1.8986340344 1.7882958198 -2.1280374107 0 -2.7560763742 -2.3721301516 -1.9605368065 0 -0.4781363151 2.4308786205 2.5306018668 0 -3.7595459268 1.9919486228 -1.1467667598 0 -2.2490408783 4.1603902631 2.2392075398 0 -3.8902205031 3.9401672476 0.3797811067 0 -2.8407271381 -3.4485997578 0.277337251 0 -2.0320951041 -4.5215906764 -0.8804602892 0 -1.0707373688 -3.5981750801 0.2908477382 0 -0.550231347 -1.6778706246 -2.9193483147 0 -0.708001896 -3.4406538691 -2.8643031007 0 0.2883424008 -2.6075194177 -1.6600112881 0 2.0973481945 -1.1549993419 -3.0112172773 0 3.3252046234 -0.2792571256 -2.0712557066 0 2.9844816036 0.1956435017 -3.7431702267 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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.4542,1.8418,.8132;1.2951,.3513,.3154;-.1586,.3103,1.0969;.7436,.3279,-1.1943;-1.7865,-1.2101,-.5417;-2.4522,.0669,-2.275;1.9109,-1.1578,.5666;2.6908,-1.568,1.7585;1.7887,-1.8409,2.964;3.533,-2.7851,1.3819;-1.1538,1.2544,.8834;-2.0773,1.105,-.162;1.4737,.8097,-2.3631;-1.8492,-2.4358,-1.3556;-1.2136,2.3483,1.7405;-3.0505,2.0977,-.3345;-2.1038,-.048,-1.1132;-2.203,3.3122,1.5656;-3.1215,3.1898,.5231;-1.9555,-3.5678,-.3519;-.6263,-2.5373,-2.2533;2.5335,-.1725,-2.8165;3.3588,-.7354,1.9904;1.3037,-1.8926,.2107;2.387,-2.1482,3.8268;1.0772,-2.6421,2.7373;1.2211,-.949,3.2412;2.8921,-3.6291,1.1037;4.1902,-2.5584,.5386;4.1496,-3.0961,2.2294;.6953,.9392,-3.1153;1.8986,1.7883,-2.128;-2.7561,-2.3721,-1.9605;-.4781,2.4309,2.5306;-3.7595,1.9919,-1.1468;-2.249,4.1604,2.2392;-3.8902,3.9402,.3798;-2.8407,-3.4486,.2773;-2.0321,-4.5216,-.8805;-1.0707,-3.5982,.2908;-.5502,-1.6779,-2.9193;-.708,-3.4407,-2.8643;.2883,-2.6075,-1.66;2.0973,-1.155,-3.0112;3.3252,-.2793,-2.0713;2.9845,.1956,-3.7432; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Isofenphos CONF129 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 2389.1913294393 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 -0.0578436757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.952673 0.000000 3.041806 1.650955 0.000000 3.041042 1.607492 2.462544 0.000000 5.397510 3.559321 2.765287 3.031968 0.000000 6.062922 4.564308 4.085253 3.383616 2.253417 0.000000 3.058331 1.649090 2.592154 2.582793 3.860306 5.348900 0.000000 3.546343 2.777452 3.476358 4.013175 5.046366 6.737383 1.482297 0.000000 4.316342 3.473301 3.450396 4.804916 5.046749 7.005044 2.495754 1.530181 0.000000 4.784885 3.997751 4.826002 4.910008 5.871786 7.571541 2.438010 1.527176 2.537151 0.000000 3.656181 2.671225 1.388293 2.962351 2.916304 3.615387 3.912972 4.849040 4.750539 6.207400 0.000000 4.693447 3.488444 2.428560 3.102765 2.363926 2.383828 4.642928 5.793840 5.778887 6.999392 1.402874 0.000000 3.480690 2.723314 3.858152 1.459826 4.245663 3.996460 3.556032 4.911482 5.958374 5.584618 4.200127 4.188254 0.000000 6.443692 4.521847 4.051488 3.793041 1.472709 2.733565 4.412147 5.573436 5.678670 6.048486 4.372022 3.743527 4.752908 0.000000 3.816977 3.508947 2.383422 4.065196 4.265988 4.781469 4.840784 5.530172 5.297159 7.000747 1.390975 2.431315 5.140823 5.733919 0.000000 5.628860 4.728276 3.688750 4.273933 3.547101 2.871821 6.002124 7.126087 7.057609 8.374340 2.406631 1.400834 5.122684 4.799850 2.782533 0.000000 5.296941 3.708499 2.965969 2.873265 1.333298 1.218273 4.491243 5.791878 5.915165 6.744657 2.566164 1.494945 3.885374 2.413558 3.831228 2.471160 0.000000 4.941416 4.750432 3.662017 5.020493 5.006466 5.034227 6.156494 6.913977 6.666528 8.373262 2.408438 2.805715 5.934196 6.457395 1.392288 2.409053 4.298431 0.000000 5.743649 5.254222 4.171286 5.106763 4.719642 4.246136 6.650443 7.612256 7.441458 8.984365 2.783422 2.430280 5.925412 6.065983 2.414558 1.390426 3.767856 1.394757 0.000000 7.075820 5.135300 4.513128 4.813726 2.371452 4.142013 4.647716 5.481038 5.291183 5.808812 5.042118 4.678281 5.913291 1.516640 6.318997 5.770445 3.604300 7.146529 6.913144 0.000000 6.169985 4.316666 4.421693 3.347736 2.457040 3.180569 4.036364 5.295029 5.791099 5.529507 4.949119 4.443516 3.952737 1.520417 6.337505 5.571472 3.111144 7.161395 6.836218 2.538511 0.000000 4.151822 3.408317 4.774425 2.466878 4.991382 5.020728 3.578241 4.785680 6.062321 5.044874 5.414917 5.471552 1.514423 5.144469 6.415686 6.518799 4.941799 7.333456 7.378128 6.144437 3.986734 0.000000 2.974273 2.871479 3.776768 4.255892 5.754244 7.252903 2.074137 1.092338 2.152928 2.145168 5.054562 6.129555 4.989410 6.419592 5.520776 7.383154 6.320225 6.891816 7.717174 6.461521 6.093998 4.909597 0.000000 3.953760 2.246301 2.788601 2.686725 3.252878 4.911672 1.017511 2.103619 2.796114 2.671698 4.049097 4.533800 3.735742 3.562216 5.163535 5.931134 4.094651 6.420418 6.746143 3.707468 3.195582 3.692597 2.954651 0.000000 5.000672 4.446292 4.469535 5.834714 6.114122 8.096667 3.440415 2.169511 1.094065 2.774256 5.725287 6.813528 6.920859 6.699720 6.126675 8.056737 6.998732 7.483122 8.351812 6.191512 6.796987 6.932396 2.512501 3.783526 0.000000 5.069882 3.856578 3.596471 4.938630 4.582946 6.702070 2.758656 2.171542 1.095247 2.808684 4.857655 5.691858 6.171402 5.035734 5.580807 6.995665 5.628007 6.898219 7.519477 4.426925 5.274370 6.250166 3.065795 2.645137 1.773867 0.000000 3.899257 3.202547 2.843818 4.640308 4.839886 6.704702 2.769984 2.177550 1.092923 3.489006 4.006784 5.165282 5.879186 5.724397 4.364875 6.349378 5.552281 5.717466 6.586030 5.464451 6.010420 6.246661 2.485922 3.175073 1.772139 1.772364 0.000000 5.496063 4.360599 4.982512 5.055160 5.517978 7.323687 2.712657 2.171934 2.806407 1.095689 6.345557 6.979117 5.808028 5.472843 7.279528 8.377262 6.534334 8.622880 9.110294 5.061763 4.983991 5.238738 3.062271 2.517106 3.140625 2.633793 3.813692 0.000000 4.738192 4.110645 5.239583 4.817962 6.221451 7.676555 2.675403 2.171905 3.487804 1.092952 6.573793 7.293352 5.209911 6.330743 7.397399 8.652695 6.974612 8.740200 9.300698 6.291442 5.567226 4.437733 2.474304 2.980439 3.772564 3.812178 4.325509 1.775129 0.000000 5.409464 4.867785 5.607687 5.919985 6.817138 8.595161 3.396098 2.164379 2.772895 1.093263 6.990286 7.883004 6.595941 7.019570 7.657939 9.240661 7.718073 9.047712 9.761767 6.645160 6.573886 6.051434 2.500992 3.690893 2.560603 3.147039 3.769570 1.769975 1.774734 0.000000 4.397839 3.532002 4.343637 2.016430 4.171556 3.372467 4.408094 5.832841 6.773572 6.492066 4.416776 4.054217 1.090141 4.578398 5.404429 4.806819 3.580184 5.995127 5.733319 5.914073 3.817771 2.168900 5.997225 4.410363 7.783729 6.871983 6.651799 6.595034 6.148006 7.535306 0.000000 2.993682 2.898231 4.100837 2.082916 5.008670 4.681248 3.992578 5.195932 6.253903 5.992189 4.321003 4.487791 1.092467 5.699671 4.996494 5.273130 4.518983 5.726101 5.847581 6.833535 5.010131 2.172921 5.046084 4.401436 7.155051 6.631341 6.064678 6.385841 5.590675 6.921771 1.773023 0.000000 7.252416 5.385992 4.826026 4.486113 2.074493 2.477952 5.444427 6.644297 6.722178 7.134031 4.879241 3.973131 5.308197 1.091930 6.193493 4.765522 2.558330 6.711984 6.102253 2.158291 2.156133 5.792340 7.461949 4.628803 7.745634 6.069300 6.700862 6.547574 7.384542 8.109738 4.920401 6.245281 0.000000 3.448959 3.518001 2.579606 4.448630 4.940384 5.707752 4.737429 5.160412 4.855313 6.679441 2.133988 3.400806 5.512358 6.377102 1.082603 3.864820 4.697341 2.164029 3.404887 6.817364 6.898553 6.666236 5.003951 5.220064 5.554946 5.310048 3.849124 7.079388 7.117191 7.214813 5.956347 5.269238 6.959039 0.000000 6.517255 5.511753 4.563878 4.801016 3.809431 2.586073 6.708981 7.919692 7.897552 9.077167 3.384590 2.141585 5.501257 4.826794 3.865874 1.083382 2.627541 3.394515 2.151872 5.898954 5.617414 6.861155 8.243274 6.524455 8.925115 7.743001 7.260182 8.994692 9.313684 9.992030 4.982878 5.746248 4.551303 4.948065 0.000000 5.434164 5.547211 4.527466 5.952569 6.065407 6.097161 6.955979 7.579469 7.269356 9.077799 3.388591 3.889836 6.801983 7.522805 2.145804 3.394257 5.382410 1.084143 2.155947 8.156344 8.226444 8.197956 7.448425 7.305824 7.988249 7.588502 6.257116 9.401944 9.460342 9.674632 6.907665 6.473242 7.782593 2.492433 4.295182 0.000000 6.696479 6.306515 5.255023 6.082651 5.639107 4.910970 7.725089 8.692036 8.505776 10.066633 3.867165 3.408585 6.789302 6.915949 3.398493 2.147096 4.617982 2.155757 1.083752 7.787738 7.716431 8.270088 8.775186 7.811920 9.399691 8.576646 7.630014 10.189070 10.370625 10.842878 6.499875 6.665624 6.827040 4.306542 2.478504 2.489867 0.000000 7.504109 5.616542 4.689891 5.410683 2.606401 4.361669 5.282941 6.027320 5.588751 6.502642 5.033021 4.637994 6.612045 2.162264 6.196177 5.583920 3.747120 6.911899 6.648919 1.092627 3.484011 7.013379 6.980704 4.427373 6.451281 4.695937 5.615271 5.794845 7.091912 7.266317 6.577698 7.461397 2.484760 6.725125 5.698409 7.880086 7.463632 0.000000 7.967925 6.020388 5.546837 5.596507 3.337865 4.814105 5.381117 6.163903 6.046829 6.253287 6.102845 5.672441 6.550676 2.147022 7.398304 6.719414 4.480230 8.208543 7.913463 1.093075 2.792581 6.596068 7.186015 4.385161 6.878936 5.127215 6.350996 5.383361 6.677224 7.065169 6.500254 7.538020 2.512149 7.898542 6.743975 9.228011 8.754552 1.773609 0.000000 6.503171 4.603897 4.093663 4.572955 2.628427 4.682381 3.862863 4.519394 4.290677 4.800586 4.889330 4.830940 5.739936 2.160570 6.122307 6.062487 3.955056 7.117572 7.094829 1.094039 2.792085 5.863598 5.541187 2.924595 5.153777 3.393050 4.579903 4.045414 5.368466 5.591236 5.942080 6.609254 3.067945 6.458882 6.367567 8.085780 8.048851 1.776350 1.774505 0.000000 5.945269 4.241026 4.498516 2.944980 2.720358 2.660244 4.298788 5.691999 6.333272 6.033156 4.839769 4.204660 3.254789 2.169585 6.193882 5.214169 2.886548 6.909899 6.492788 3.484017 1.089935 3.433146 6.346226 3.644220 7.372867 5.964556 6.451461 5.642808 5.933336 7.114012 2.904958 4.317108 2.503411 6.825612 5.187419 7.973829 7.321348 4.312847 3.799964 3.776752 0.000000 7.171293 5.338691 5.482963 4.370143 3.396049 3.961383 4.882758 6.035654 6.539215 6.037021 6.023913 5.462621 4.803798 2.142013 7.414296 6.523843 4.065059 8.213373 7.827053 2.807914 1.093676 4.603367 6.886616 3.987362 7.484677 5.933181 6.870749 5.361035 6.029155 7.047039 4.606010 5.888850 2.480553 7.977013 6.463360 9.284207 8.667590 3.797168 2.618641 3.179838 1.770685 0.000000 5.532074 3.697327 4.039077 3.006816 2.740163 3.878297 3.113243 4.305663 4.921365 4.451090 4.843875 4.650053 3.684665 2.165962 6.195115 5.919785 3.545772 7.187063 7.071219 2.769138 1.092475 3.508252 5.124266 2.245357 5.892409 4.467649 5.257637 3.932030 4.478944 5.502310 3.855203 4.704814 3.068258 6.598044 6.148490 8.212601 8.030775 3.775157 3.107378 2.575723 1.775777 1.771196 0.000000 4.871743 3.738826 4.910509 2.707892 4.602802 4.767935 3.582687 4.824212 6.022323 4.900755 5.616328 5.536537 2.160804 4.467326 6.768614 6.651675 4.741038 7.706848 7.655391 5.414721 3.146960 1.092511 5.175290 3.399235 6.915840 6.024764 6.316878 4.866722 4.353226 5.953441 2.522336 3.079364 5.112834 7.085436 6.905264 8.643577 8.562159 6.360800 5.738150 5.187437 2.700280 3.621573 2.684786 0.000000 3.684735 3.196087 4.745697 2.793247 5.416223 5.791310 3.119363 4.090280 5.491164 4.271581 5.580636 5.894782 2.167751 5.651347 6.483374 7.022487 5.517729 7.528994 7.766905 6.454207 4.554791 1.092469 4.087343 3.449177 6.257814 5.810245 5.753074 4.635642 3.571242 5.206687 3.080739 2.512589 6.432290 6.556472 7.497116 8.328432 8.710539 7.319791 6.936573 5.993251 4.206469 5.185567 3.848696 1.777100 0.000000 4.873506 4.398890 5.772209 3.396394 5.915033 5.632874 4.643122 5.784907 7.110756 5.954124 6.296934 6.266841 2.136397 5.999146 7.233822 7.187295 5.732932 8.050175 8.028001 7.075858 4.767204 1.094358 5.820738 4.776927 7.947016 7.327155 7.293901 6.174868 5.231794 6.918406 2.487453 2.514808 6.536455 7.506412 7.446471 8.882444 8.847695 7.961033 7.457442 6.863757 4.084475 5.256377 4.412079 1.773978 1.771135 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:1.1996,-2.7699,.9456;.9013,-.9389,.3362;-.1996,-.7833,-.8842;.2275,.0782,1.3828;-1.0451,1.8448,-.7272;-2.509,2.0263,.9764;2.2273,-.1432,-.2366;3.2697,-.745,-1.1016;2.816,-.8388,-2.56;4.5491,.0746,-.9478;-1.5552,-1.0265,-.7094;-2.414,-.0204,-.242;.4342,.0561,2.8278;-.5926,3.2354,-.5527;-2.0385,-2.2937,-1.0183;-3.7697,-.3305,-.074;-1.9875,1.3734,.0899;-3.3936,-2.5744,-.8658;-4.2615,-1.5925,-.3883;.037,3.6122,-1.88;.368,3.3351,.6215;1.768,.6561,3.2209;3.4471,-1.7511,-.7148;2.0339,.8309,-.4579;3.6045,-1.279,-3.1776;2.5865,.1565,-2.9553;1.9207,-1.4584,-2.655;4.3938,1.1038,-1.2901;4.8705,.1031,.0965;5.3528,-.3615,-1.5471;-.4009,.6405,3.2145;.3315,-.9737,3.1776;-1.4821,3.84,-.3639;-1.3422,-3.0446,-1.3694;-4.435,.4401,.2964;-3.7668,-3.5619,-1.1128;-5.3162,-1.8078,-.263;-.6846,3.5157,-2.6947;.3806,4.6492,-1.8425;.8963,2.9703,-2.0957;-.1001,3.0002,1.5471;.6698,4.379,.746;1.2658,2.7388,.4428;1.8689,1.6718,2.8315;2.6018,.053,2.854;1.8303,.6964,4.3127; 0.2818884 0.2187867 0.1756746 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= 1.05D-06 NBF= 1090 NBsUse= 1087 1.00D-06 EigRej= 9.70D-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= 1206 1206 1206 1206 1206 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.74336072717 -1681.83245815363 -0.089097426460 -1681.83050626414 0.001951889491 -1681.83427568998 -0.003769425839 -1681.83430949156 -0.000033801582 -1681.83431905738 -0.000009565814 -1681.83432013145 -0.000001074071 -1681.83432021169 -0.000000080243 -1681.83432022772 -0.000000016024 -1681.83432022793 -0.000000000211 -1681.83432022828 -0.000000000352 -1681.83432023 11 1.676271321211e+03 -8.735789801059e+03 2.988552052633e+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. PT37278.500S 2024-09-17T22:30:02.000 -88.80456 -77.17983 -19.16880 -19.16381 -19.15393 -19.11678 -14.32209 -10.31172 -10.25254 -10.23205 -10.22660 -10.21004 -10.19942 -10.18727 -10.18568 -10.18168 -10.17956 -10.15869 -10.15778 -10.15696 -10.15535 -10.15277 -7.89204 -6.65734 -5.85549 -5.84933 -5.84918 -4.82044 -4.81942 -4.81759 -1.11033 -1.08434 -1.04102 -1.02305 -0.91872 -0.86938 -0.80323 -0.78411 -0.76970 -0.75751 -0.75294 -0.71816 -0.69391 -0.68622 -0.66681 -0.64947 -0.62820 -0.61123 -0.59683 -0.57855 -0.55847 -0.54128 -0.52571 -0.52179 -0.49896 -0.48860 -0.47998 -0.47500 -0.46903 -0.46266 -0.45122 -0.44583 -0.44320 -0.43770 -0.43412 -0.41957 -0.41633 -0.40739 -0.40020 -0.39220 -0.38740 -0.38518 -0.38320 -0.37791 -0.37458 -0.37319 -0.36773 -0.36104 -0.35819 -0.35168 -0.34366 -0.33836 -0.33497 -0.32884 -0.31692 -0.30778 -0.29559 -0.27927 -0.26804 -0.25841 -0.24935 -0.24328 -0.05213 -0.02286 -0.00225 0.01023 0.01154 0.01551 0.02165 0.02605 0.02732 0.02910 0.03187 0.03432 0.04138 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0.40130 0.40302 0.41356 0.41483 0.41807 0.41975 0.42774 0.43328 0.43754 0.44069 0.44471 0.44828 0.45266 0.45466 0.45950 0.46106 0.46430 0.46541 0.47534 0.47742 0.47784 0.48356 0.48559 0.49030 0.49455 0.49861 0.50417 0.50478 0.51594 0.51753 0.52193 0.52297 0.52636 0.53116 0.53846 0.54042 0.54451 0.55107 0.55435 0.55644 0.56147 0.56565 0.56761 0.57103 0.57318 0.57831 0.58069 0.58225 0.58745 0.58851 0.59354 0.59786 0.59910 0.60399 0.60824 0.60985 0.61471 0.61552 0.62222 0.62279 0.62748 0.63220 0.63447 0.63669 0.63910 0.64347 0.64414 0.65150 0.65340 0.65769 0.66019 0.66459 0.66639 0.67099 0.67282 0.67601 0.68517 0.68814 0.69206 0.69588 0.69967 0.70397 0.70961 0.70981 0.71912 0.72080 0.72668 0.73119 0.73505 0.73577 0.73735 0.74114 0.75036 0.75393 0.75826 0.76165 0.76483 0.76937 0.77632 0.78006 0.78863 0.79790 0.80013 0.80126 0.80451 0.80733 0.81311 0.82457 0.82524 0.83233 0.84091 0.84470 0.84560 0.84983 0.85773 0.86147 0.86613 0.86772 0.87536 0.88298 0.89074 0.89663 0.90196 0.90523 0.90887 0.91282 0.91915 0.92354 0.92748 0.93340 0.93787 0.94522 0.94688 0.95440 0.95699 0.96458 0.97198 0.97610 0.98066 0.98700 0.99262 1.00124 1.00397 1.00930 1.01165 1.01514 1.01936 1.03136 1.03403 1.03657 1.04347 1.04629 1.05117 1.06011 1.06192 1.06564 1.07200 1.07908 1.08242 1.08535 1.09449 1.10102 1.10507 1.11100 1.11319 1.11391 1.12246 1.12363 1.12646 1.13196 1.13317 1.13749 1.14216 1.14614 1.15042 1.15148 1.15923 1.16072 1.16579 1.16736 1.17189 1.17570 1.17693 1.18369 1.18799 1.18883 1.19532 1.19983 1.20451 1.20867 1.21366 1.21651 1.21893 1.22117 1.23022 1.23692 1.23790 1.24167 1.24543 1.25369 1.25508 1.26056 1.26550 1.26947 1.27136 1.27207 1.28012 1.28139 1.28758 1.28903 1.29339 1.30145 1.30569 1.30987 1.31173 1.31569 1.32099 1.32227 1.33077 1.33326 1.33503 1.34066 1.34666 1.34890 1.35459 1.35804 1.36273 1.36942 1.37018 1.37385 1.38130 1.39081 1.39695 1.39855 1.40090 1.40609 1.40764 1.41263 1.41653 1.41870 1.42133 1.42566 1.43795 1.43911 1.44235 1.44615 1.44886 1.45711 1.45975 1.46470 1.46906 1.47335 1.47456 1.48339 1.49018 1.49303 1.50019 1.50717 1.51132 1.51820 1.52139 1.52865 1.53681 1.53885 1.54240 1.54536 1.55228 1.55750 1.55944 1.56448 1.57747 1.58106 1.58744 1.59079 1.59320 1.60432 1.61482 1.61553 1.62788 1.63260 1.64227 1.64927 1.65630 1.65942 1.66439 1.66760 1.67232 1.68187 1.69404 1.69970 1.71085 1.71775 1.72207 1.72754 1.73144 1.74353 1.74794 1.75665 1.76267 1.76776 1.77333 1.78200 1.78961 1.79749 1.80689 1.82440 1.83192 1.83559 1.84366 1.85423 1.85708 1.87007 1.87798 1.89333 1.90329 1.91057 1.92013 1.92863 1.93404 1.94088 1.95031 1.95695 1.96899 1.97347 1.98024 1.98187 1.99491 2.00122 2.00420 2.00979 2.02602 2.02859 2.03484 2.03903 2.05004 2.05808 2.06251 2.07498 2.07651 2.08442 2.08792 2.09617 2.10181 2.10428 2.11653 2.12222 2.12841 2.13412 2.13957 2.14374 2.15574 2.16666 2.16825 2.17619 2.18306 2.20521 2.21191 2.22397 2.22932 2.25426 2.26475 2.26743 2.27067 2.29333 2.29708 2.30655 2.31008 2.32237 2.32780 2.33267 2.33782 2.34814 2.35920 2.37232 2.38120 2.39583 2.39853 2.41337 2.42271 2.43009 2.44089 2.45485 2.46657 2.47453 2.48710 2.50036 2.51155 2.52826 2.53586 2.55777 2.57506 2.58139 2.61379 2.62530 2.64597 2.65422 2.67157 2.69162 2.71087 2.72868 2.73472 2.75202 2.76323 2.77921 2.78131 2.78768 2.79367 2.80332 2.80452 2.81671 2.81811 2.82363 2.83589 2.84260 2.85322 2.85968 2.87555 2.87960 2.88706 2.89129 2.89379 2.90364 2.90982 2.91592 2.91890 2.92767 2.93483 2.94380 2.95131 2.95340 2.96072 2.96659 2.98215 2.99707 3.00350 3.01047 3.01436 3.02641 3.02955 3.03700 3.04644 3.05950 3.07090 3.07609 3.08351 3.08693 3.09629 3.10154 3.11693 3.11844 3.12934 3.13778 3.14236 3.14922 3.15605 3.16529 3.17196 3.17758 3.19058 3.19678 3.20354 3.20714 3.21690 3.21984 3.22860 3.23209 3.24452 3.24810 3.25566 3.26036 3.26706 3.27172 3.28331 3.28902 3.29132 3.29820 3.30156 3.30829 3.31771 3.32391 3.32449 3.33389 3.33657 3.34499 3.35216 3.35946 3.37247 3.38198 3.38703 3.39165 3.40540 3.41016 3.41853 3.42059 3.42682 3.43326 3.44890 3.46367 3.47377 3.48177 3.48751 3.49419 3.51113 3.51800 3.53608 3.54707 3.56175 3.56958 3.58006 3.60255 3.60512 3.63086 3.63734 3.64049 3.65281 3.65741 3.67274 3.67929 3.69061 3.69535 3.70331 3.70645 3.72164 3.72756 3.73595 3.74725 3.75132 3.76330 3.76596 3.77518 3.79194 3.79952 3.80463 3.81040 3.82575 3.82933 3.83391 3.85527 3.85885 3.87233 3.87691 3.88497 3.90129 3.91838 3.92095 3.92810 3.93331 3.94069 3.94292 3.95953 3.96459 3.98426 3.98700 4.02169 4.02660 4.04349 4.06802 4.09493 4.10202 4.11492 4.12639 4.14370 4.15231 4.16134 4.16787 4.19919 4.20568 4.21320 4.21885 4.22258 4.23253 4.23466 4.24609 4.26796 4.28945 4.29537 4.29708 4.30418 4.31922 4.32023 4.32441 4.33142 4.33769 4.34110 4.34469 4.34982 4.35124 4.36258 4.36498 4.36859 4.37072 4.38580 4.38756 4.39762 4.40166 4.41213 4.42222 4.42755 4.42824 4.43890 4.44765 4.45923 4.46832 4.46953 4.48011 4.49136 4.50153 4.51037 4.52082 4.53458 4.53938 4.54275 4.55133 4.55994 4.56574 4.57260 4.57764 4.58535 4.59118 4.59393 4.60690 4.61040 4.61824 4.62825 4.63686 4.64322 4.64899 4.65972 4.67235 4.68757 4.69350 4.71099 4.72639 4.73195 4.73455 4.73999 4.75700 4.76266 4.76984 4.78050 4.78419 4.79704 4.81127 4.81714 4.84191 4.84412 4.86014 4.87769 4.89631 4.93437 4.94632 4.97517 4.98193 4.98882 5.07001 5.08677 5.10268 5.13519 5.15537 5.18140 5.19701 5.20794 5.22420 5.23316 5.25541 5.27428 5.30302 5.32977 5.36843 5.37609 5.40326 5.45095 5.46027 5.48344 5.49042 5.50792 5.52008 5.53073 5.54136 5.56422 5.58754 5.59568 5.60443 5.62524 5.65711 5.67717 5.68901 5.71234 5.71955 5.72833 5.75275 5.76425 5.77022 5.77772 5.78504 5.79173 5.79213 5.80808 5.81164 5.81644 5.81924 5.83845 5.84180 5.84903 5.86683 5.90226 5.92051 5.93123 5.93597 5.96719 5.99648 6.04128 6.07133 6.13040 6.13987 6.17669 6.26209 6.30861 6.35244 6.36588 6.39618 6.40471 6.56329 6.64070 6.78853 6.98262 7.09224 7.12824 7.13791 7.15018 7.17128 7.18502 7.19953 7.21641 7.23700 7.24954 7.25417 7.26682 7.28971 7.29218 7.30488 7.31708 7.32060 7.33678 7.34839 7.38344 7.41391 7.41971 7.42142 7.45057 7.45299 7.48555 7.49445 7.50337 7.52574 7.53378 7.54523 7.54657 7.59276 7.61193 7.66502 7.68011 7.68734 7.70852 7.73154 7.75005 7.76757 7.80364 7.85964 7.91143 7.91292 7.91967 7.93946 7.95005 7.97098 7.98535 7.98939 7.99277 8.00755 8.01999 8.10411 8.13045 8.14336 8.14920 8.18721 8.20952 8.21616 8.23144 8.28188 8.29093 8.30152 8.33931 8.34107 8.37400 8.42326 8.42769 8.43971 8.48340 8.49869 8.53738 8.53975 8.58895 8.81050 9.38484 10.35000 10.53075 10.68516 10.94164 11.17500 14.35841 14.39765 14.41744 14.44263 14.44901 14.46121 14.47682 14.49662 14.52430 14.55476 14.58123 14.59961 14.63140 14.66888 14.69795 14.72547 14.79491 14.80043 14.94469 14.96962 15.06588 15.11964 15.24654 17.53622 17.58027 17.90039 24.03853 24.25848 24.26093 24.26911 24.41061 24.44196 24.51051 24.52051 24.55549 24.94535 24.98304 25.12602 25.36260 25.41121 25.78987 35.92599 50.22622 50.26993 50.27414 50.50195 164.36420 189.43994 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 -0.888604 0.716737 -0.567030 -0.148176 -0.426722 -0.780750 -0.600568 0.046027 -0.426055 -0.383956 0.237976 0.945959 0.018349 0.364516 -0.055053 -0.532813 0.621204 -0.203280 -0.409079 -0.478916 -0.633294 -0.595237 0.166923 0.255320 0.160666 0.172356 0.168829 0.166405 0.149953 0.159145 0.182147 0.182472 0.160187 0.168768 0.164380 0.155492 0.156158 0.151994 0.162136 0.192912 0.195579 0.162915 0.215642 0.181719 0.184216 0.162451 -0.00000 2.2995 3.6295 -2.0054 4.7416 -137.1966 -146.1714 -144.1711 16.2144 0.8086 2.0481 5.3165 -3.6584 -1.6581 16.2144 0.8086 2.0481 -15.8923 73.6297 36.1528 -16.7137 -31.2162 -31.3244 22.8477 11.2464 -39.6482 12.3576 -4428.3375 -3193.2348 -1812.5412 110.3321 -42.3494 118.9296 21.4154 0.9617 12.0544 -1341.7477 -1148.7356 -888.6344 15.5602 39.2931 0.4953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF129 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.8343202 RMSD=8.828e-09 Dipole=-0.0569082,-1.8642123,0.0383986 Quadrupole=-5.2862821,7.4556294,-2.1693473,-8.8105592,-5.9186204,1.8703956 PG=C01 [X(C15H24N1O4P1S1)] 0 2.4542111486 1.8417856722 0.8131535058 0 1.2951149285 0.3512565613 0.3154075752 0 -0.1585770646 0.3103149973 1.0969154907 0 0.7436199221 0.3279221316 -1.1943399991 0 -1.7865093067 -1.2100526812 -0.5417212623 0 -2.4521588918 0.0669304858 -2.2749593312 0 1.9108985045 -1.1577838309 0.5666136853 0 2.6908389257 -1.5680348463 1.7584989974 0 1.7886801164 -1.8408668277 2.9639554994 0 3.5329781466 -2.7850871032 1.3818655618 0 -1.1537949331 1.2544054646 0.8833912736 0 -2.0773040657 1.1049861334 -0.1620087743 0 1.4736804722 0.8097019282 -2.3630963863 0 -1.8492412018 -2.4358104062 -1.355634698 0 -1.2135972215 2.348322083 1.7404686807 0 -3.0504566756 2.0977315114 -0.3345357466 0 -2.103793765 -0.0479861519 -1.1132251911 0 -2.2029768742 3.3121733864 1.5655811592 0 -3.1214603369 3.1898427749 0.5230987488 0 -1.955506963 -3.5678501168 -0.3519468663 0 -0.6263027808 -2.5372581458 -2.2532973031 0 2.5335374892 -0.1724553792 -2.8164703811 0 3.3588154076 -0.7354324842 1.9904119373 0 1.303668902 -1.8925871903 0.2107136169 0 2.3870240206 -2.1482219247 3.8267969321 0 1.0771645361 -2.6420810885 2.7373125219 0 1.221119776 -0.9489634311 3.2411998282 0 2.8920587644 -3.629101336 1.1036622981 0 4.190236316 -2.5583605489 0.5385678013 0 4.1495889242 -3.0960515293 2.2294014301 0 0.6953096549 0.9391923344 -3.1152784077 0 1.8986340344 1.7882958198 -2.1280374107 0 -2.7560763742 -2.3721301516 -1.9605368065 0 -0.4781363151 2.4308786205 2.5306018668 0 -3.7595459268 1.9919486228 -1.1467667598 0 -2.2490408783 4.1603902631 2.2392075398 0 -3.8902205031 3.9401672476 0.3797811067 0 -2.8407271381 -3.4485997578 0.277337251 0 -2.0320951041 -4.5215906764 -0.8804602892 0 -1.0707373688 -3.5981750801 0.2908477382 0 -0.550231347 -1.6778706246 -2.9193483147 0 -0.708001896 -3.4406538691 -2.8643031007 0 0.2883424008 -2.6075194177 -1.6600112881 0 2.0973481945 -1.1549993419 -3.0112172773 0 3.3252046234 -0.2792571256 -2.0712557066 0 2.9844816036 0.1956435017 -3.7431702267