Gaussian 16 GINC-GARGANTA ALCAMI Optimization Mevinphos_E CONF15 water EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 59 59 394 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C7H13O6P)] C1[X(C7H13O6P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 211.04506099999992 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1124,.2283,.4152;-.5956,.3777,-.1407;-2.8208,1.3795,-.4048;-2.7046,-1.0886,-.2209;-2.2414,.253,1.8834;3.8777,.242,-.8891;3.3584,-1.0685,.8412;.5389,-.2728,.2622;.3858,-1.3974,1.2208;1.6644,.1969,-.2967;-2.5645,2.766,-.1311;-2.5941,-1.4153,-1.6157;3.0132,-.2968,-.0292;5.2552,-.0951,-.7327;1.2901,-1.99,1.2813;-.4265,-2.0595,.9185;.1596,-1.0254,2.2212;1.5809,1.0101,-1.0069;-3.2898,3.3348,-.7055;-1.5594,3.0418,-.4472;-2.6917,2.989,.9275;-3.0057,-2.4137,-1.7315;-1.5545,-1.4214,-1.941;-3.167,-.7185,-2.2255;5.644,.2503,.2256;5.78,.4168,-1.5343;5.4228,-1.168,-.8252; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488711/Gau-2378755.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488711/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Mevinphos_E CONF15 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 -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 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.6223 1.581 1.5778 1.474 1.3684 1.4363 1.4369 1.3331 1.4267 1.2134 1.4856 1.3415 1.0829 1.0907 1.091 1.4609 1.0829 1.086 1.0892 1.0893 1.0862 1.0893 1.0889 1.0903 1.0863 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 100.0303 106.8392 114.9346 103.3222 117.7211 112.4981 129.0847 121.6084 123.5191 117.3823 117.6695 113.9851 128.3371 111.3644 110.9437 110.7909 107.7712 107.9678 107.8563 125.4487 118.1255 116.4258 106.5986 110.7213 111.2221 109.2755 109.1978 109.7509 106.457 111.3798 110.9577 108.9485 109.2191 109.7868 122.3628 110.1213 127.5098 111.4589 105.9218 111.8294 109.0868 109.3561 109.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 7 174.2708 -78.3905 47.173 -70.3712 179.4957 54.8393 -47.0595 57.9319 -174.0807 8.4761 -172.4833 -170.6047 70.641 -51.668 174.6021 55.9652 -66.6667 -1.5823 177.5844 -62.9441 178.5332 59.8137 165.8603 45.8178 -73.9515 -13.0222 -133.0647 107.1659 178.9467 -1.0226 -2.1365 177.8942 170.6624 -10.2249 -9.3678 169.7449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 408 A 394 A 622 408 1110.6836487278 27 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= 394 RedAO= T EigKep= 2.38D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 108 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00140 0.00168 0.00346 0.00459 0.00648 0.00995 0.01816 0.02072 0.02292 0.02632 0.03374 0.03770 0.06645 0.07367 0.07564 0.08610 0.10206 0.10259 0.10605 0.10714 0.10797 0.11022 0.12183 0.13927 0.14103 0.14511 0.14850 0.15243 0.15671 0.15954 0.16020 0.16111 0.16215 0.16389 0.16481 0.17019 0.17415 0.18257 0.18699 0.20683 0.22376 0.23005 0.24083 0.25230 0.27050 0.29310 0.30223 0.32639 0.34026 0.34195 0.34751 0.34802 0.34855 0.34959 0.34965 0.35089 0.35223 0.35269 0.35324 0.35569 0.35733 0.36189 0.37764 0.39255 0.40729 0.41583 0.42411 0.46739 0.55785 0.56791 0.58161 0.61736 0.75045 0.81653 -6.03010323e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.07517 2.99756 2.99377 2.80438 2.63118 2.75994 2.76154 2.55973 2.73369 2.31044 2.80940 2.53909 2.05078 2.06669 2.06864 2.76279 2.04520 2.05431 2.06064 2.06059 2.05429 2.06045 2.05970 2.06146 2.05528 2.06143 1.74957 1.87744 1.99095 1.80828 2.05796 1.95731 2.22776 2.12543 2.13489 2.03334 2.02899 1.98692 2.26617 1.93588 1.91001 1.92119 1.91583 1.90041 1.87966 2.19192 2.06195 2.02927 1.84187 1.91266 1.91959 1.92732 1.92529 1.93496 1.84123 1.91663 1.91348 1.92585 1.92973 1.93474 2.12951 1.91721 2.23646 1.92498 1.83818 1.92541 1.92713 1.91981 1.92703 3.04421 -1.35511 0.82772 -1.13893 -3.07730 1.03206 -0.84036 1.00232 -3.04321 0.59219 -2.59484 -3.07309 1.13479 -0.99658 3.05549 0.98023 -1.14948 -0.00042 3.13840 -1.06220 -3.14157 1.06215 3.02664 0.91036 -1.15217 -0.06082 -2.17710 2.04355 -3.08547 0.04536 0.00305 3.13387 3.11224 -0.03235 -0.01877 3.11983 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00005 0.00003 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00003 0.00016 -0.00000 -0.00010 -0.00001 -0.00005 0.00004 0.00040 -0.00021 -0.00001 0.00014 -0.00004 -0.00011 -0.00009 0.00002 0.00000 0.00012 -0.00005 0.00001 -0.00005 0.00007 -0.00001 0.00005 -0.00020 0.00024 0.00003 -0.00009 -0.00003 0.00003 -0.00005 0.00015 0.00001 -0.00006 -0.00006 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00005 0.00005 -0.00009 0.00002 0.00049 0.00044 0.00049 0.00411 0.00396 0.00412 -0.00025 -0.00020 -0.00032 -0.00124 -0.00135 0.00552 0.00555 0.00556 0.00330 0.00330 0.00332 -0.00005 0.00008 -0.00082 -0.00086 -0.00091 -0.00031 -0.00041 -0.00044 -0.00019 -0.00028 -0.00031 -0.00037 -0.00019 -0.00049 -0.00031 -0.00025 -0.00010 -0.00043 -0.00028 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00006 -0.00005 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00016 -0.00001 0.00011 0.00004 0.00005 -0.00001 -0.00035 0.00023 0.00004 -0.00012 0.00006 0.00006 0.00008 0.00000 -0.00000 -0.00008 0.00003 -0.00002 0.00008 -0.00009 0.00001 -0.00003 0.00025 -0.00025 -0.00007 0.00010 -0.00000 0.00001 0.00004 -0.00011 -0.00003 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00005 -0.00002 -0.00046 -0.00041 -0.00047 -0.00401 -0.00385 -0.00403 0.00003 -0.00004 0.00012 0.00131 0.00128 -0.00601 -0.00604 -0.00605 -0.00309 -0.00308 -0.00308 -0.00004 -0.00018 0.00059 0.00061 0.00064 -0.00001 0.00004 0.00007 0.00002 0.00008 0.00011 0.00024 0.00016 0.00020 0.00012 0.00017 0.00003 0.00025 0.00011 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00005 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00005 0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00001 -0.00004 0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00002 0.00002 0.00011 0.00011 0.00009 -0.00021 -0.00024 -0.00020 0.00007 -0.00007 -0.00050 -0.00049 -0.00048 0.00021 0.00022 0.00024 -0.00010 -0.00009 -0.00023 -0.00025 -0.00027 -0.00033 -0.00037 -0.00037 -0.00016 -0.00021 -0.00020 -0.00013 -0.00003 -0.00029 -0.00019 -0.00007 -0.00007 -0.00018 -0.00017 3.07518 2.99753 2.99378 2.80436 2.63117 2.75989 2.76149 2.55971 2.73371 2.31046 2.80937 2.53910 2.05078 2.06667 2.06864 2.76280 2.04519 2.05430 2.06064 2.06059 2.05429 2.06044 2.05970 2.06146 2.05528 2.06143 1.74955 1.87743 1.99094 1.80829 2.05799 1.95731 2.22779 2.12548 2.13490 2.03337 2.02900 1.98694 2.26613 1.93586 1.91003 1.92118 1.91586 1.90038 1.87965 2.19194 2.06194 2.02926 1.84189 1.91271 1.91959 1.92728 1.92530 1.93493 1.84127 1.91661 1.91351 1.92583 1.92972 1.93472 2.12950 1.91721 2.23647 1.92498 1.83820 1.92542 1.92715 1.91978 1.92703 3.04424 -1.35508 0.82774 -1.13883 -3.07718 1.03215 -0.84058 1.00209 -3.04341 0.59226 -2.59491 -3.07358 1.13430 -0.99707 3.05570 0.98045 -1.14924 -0.00052 3.13831 -1.06242 3.14136 1.06188 3.02631 0.90998 -1.15254 -0.06098 -2.17731 2.04335 -3.08560 0.04533 0.00275 3.13369 3.11217 -0.03241 -0.01895 3.11966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001113 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.921445e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.6273 1.5862 1.5842 1.484 1.3924 1.4605 1.4613 1.3545 1.4466 1.2226 1.4867 1.3436 1.0852 1.0936 1.0947 1.462 1.0823 1.0871 1.0904 1.0904 1.0871 1.0903 1.0899 1.0909 1.0876 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 100.2432 107.5692 114.0728 103.6069 117.9127 112.1458 127.6414 121.7779 122.3201 116.5019 116.2525 113.8423 129.842 110.9177 109.4353 110.0759 109.7688 108.8853 107.6967 125.5879 118.141 116.2684 105.5312 109.5871 109.9847 110.4271 110.3112 110.8652 105.4945 109.8146 109.6341 110.3429 110.5655 110.8524 122.0122 109.848 128.1396 110.2935 105.3201 110.3177 110.4167 109.997 110.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 174.4204 -77.6418 47.4248 -65.256 -176.316 59.1327 -48.1494 57.4289 -174.363 33.9298 -148.6734 -176.0749 65.0186 -57.1 175.0664 56.1629 -65.8602 -0.0242 179.8169 -60.8593 180.0013 60.8566 173.4136 52.1596 -66.0147 -3.4848 -124.7388 117.0869 -176.7843 2.5989 0.1746 179.5578 178.3181 -1.8532 -1.0754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0242434742 PCM SMD-Coulomb. 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3.125725 2.790542 5.149226 3.729210 2.127388 1.094680 3.240920 5.359787 4.035307 3.858623 6.146373 1.773436 1.766982 0.000000 3.954949 2.438399 4.444231 5.012364 4.508270 2.420105 3.316840 2.085272 3.502727 1.082273 4.323009 5.299707 2.170102 3.866618 3.800346 4.109393 4.099028 0.000000 3.525015 3.998753 2.040849 4.512950 4.233590 7.601227 8.131414 5.333848 6.354038 5.767999 1.087092 4.856351 7.207586 9.040945 7.332755 6.399190 6.349443 5.201729 0.000000 2.964250 2.756832 2.095211 4.267245 3.703630 5.829953 6.507038 3.919982 5.161973 4.110512 1.090443 4.666726 5.512952 7.264639 6.023376 5.398980 5.299885 3.452949 1.788376 0.000000 2.913473 3.515679 2.100148 4.290418 3.024913 6.946163 7.330697 4.664123 5.622102 5.109367 1.090417 5.110942 6.480531 8.344373 6.557898 5.920932 5.399763 4.663155 1.787098 1.795850 0.000000 3.526749 4.038746 4.024533 2.041091 4.576735 7.963931 7.028106 4.623870 4.242973 5.821527 5.448072 1.087083 6.867356 9.148116 5.092513 3.311561 4.416349 6.228576 5.827245 5.736482 6.061369 0.000000 2.913184 2.715523 3.419683 2.098714 4.225526 6.352897 5.698877 3.265067 3.298931 4.286515 4.631826 1.090343 5.367956 7.572206 4.133714 2.492634 3.819564 4.614073 5.135099 4.601876 5.367965 1.787372 0.000000 2.979181 3.492091 2.769115 2.096163 4.317281 7.703795 7.271784 4.513812 4.709110 5.540591 4.075286 1.089946 6.809148 9.024136 5.680430 4.017888 4.939862 5.633877 4.261264 4.388765 4.864736 1.789459 1.795241 0.000000 7.651796 6.279324 8.576333 8.480187 7.680220 2.092206 2.663099 5.109726 5.564783 4.019169 8.504209 8.853259 2.685205 1.090879 4.905237 6.417263 6.083909 4.358690 9.454937 7.687651 8.570696 9.512242 8.039658 9.490813 0.000000 8.087188 6.570357 8.732095 8.980219 8.353310 2.026561 3.715441 5.617490 6.397782 4.329412 8.490469 9.163744 3.252847 1.087609 5.903554 7.127457 7.067227 4.290120 9.317853 7.534499 8.688973 9.919833 8.276763 9.644436 1.789046 0.000000 7.776149 6.255416 8.625184 8.388500 8.119255 2.092491 2.663060 5.100826 5.543264 4.021500 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0.2778564 0.2530609 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 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= 394 RedAO= T EigKep= 2.56D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 -1.64819162e-01 1.16533954e+00 2.39126257e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000535855 -0.000765834 -0.005975358 -0.007598307 0.006190006 -0.003893289 -0.003383751 -0.005384070 -0.002789845 -0.001832537 -0.002377314 0.007534045 -0.000724074 0.000566519 0.009486952 0.002811548 0.008693578 -0.011001386 0.005712459 -0.011145606 0.012402549 0.008234126 -0.006351847 0.004396312 0.000359513 -0.004340167 0.001863361 0.002331119 0.002576511 -0.002260422 0.001395023 0.013274213 0.001343006 0.000199420 -0.004387537 -0.012930586 -0.014660973 0.003648223 -0.001570530 0.012815064 -0.001778687 -0.000468901 0.002713531 0.000492775 -0.000755622 -0.002514475 0.000598654 -0.001225129 -0.001202019 0.001720452 0.001138025 0.000146393 -0.000259723 0.000034280 -0.001450924 -0.000423412 -0.001219587 0.002003914 -0.001486225 -0.000901135 -0.000622952 -0.001307301 0.001773528 -0.000938721 -0.001327918 0.001428966 0.002283444 0.001095329 0.002005411 -0.001069863 0.002377300 0.000938186 -0.001847749 0.000348094 0.001894825 -0.000344761 0.001255452 -0.001514427 -0.002278595 -0.001501464 0.000266771 0.014660973 0.004816791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1067.61803912495 -1067.61806702289 -0.000027897945 -1067.61806714627 -0.000000123374 -1067.61806733600 -0.000000189736 -1067.61806734146 -0.000000005455 -1067.61806734201 -0.000000000553 -1067.61806734208 -0.000000000066 -1067.61806734208 -0.000000000003 -1067.61806734 8 1.064329965412e+03 -4.726837425444e+03 1.488998830848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324279999 LenY= 11324113094 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) PT93875.900S 2024-09-24T11:39:47.000 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.776069 -0.170622 -0.283557 -0.298502 -0.377797 -0.176223 -0.431194 0.083204 -0.879551 0.118737 -0.314856 -0.345906 0.032473 -0.227183 0.193841 0.213070 0.227518 0.174887 0.189217 0.194103 0.196051 0.186723 0.195933 0.195168 0.176648 0.175964 0.175784 -0.00000 -77.22018 -19.18588 -19.17566 -19.17331 -19.17250 -19.12123 -19.11236 -10.31672 -10.27865 -10.22852 -10.22808 -10.21790 -10.18483 -10.17394 -6.69986 -4.86277 -4.86187 -4.86028 -1.12841 -1.11408 -1.07222 -1.05543 -1.02721 -0.99751 -0.82312 -0.75563 -0.73924 -0.71270 -0.71120 -0.65847 -0.58545 -0.56151 -0.53754 -0.52537 -0.51569 -0.50210 -0.48989 -0.48804 -0.47883 -0.47005 -0.46533 -0.45406 -0.44241 -0.43503 -0.42496 -0.40664 -0.40016 -0.39519 -0.38742 -0.37274 -0.36756 -0.35712 -0.35227 -0.33706 -0.33210 -0.32208 -0.31839 -0.29686 -0.26878 -0.05776 -0.00131 0.01305 0.01934 0.01996 0.03076 0.03682 0.04306 0.04453 0.05223 0.05364 0.05939 0.06197 0.06717 0.07137 0.07548 0.07631 0.08115 0.08923 0.09514 0.09710 0.10364 0.10923 0.11158 0.11696 0.11835 0.12177 0.12402 0.13642 0.14116 0.14667 0.14756 0.15356 0.15961 0.16396 0.16771 0.17224 0.17669 0.18152 0.18587 0.19253 0.19847 0.20050 0.20475 0.20742 0.21321 0.21738 0.22328 0.22955 0.23565 0.24158 0.24471 0.25030 0.25354 0.26057 0.26224 0.26962 0.27390 0.28079 0.28588 0.28955 0.29335 0.30011 0.30577 0.30856 0.31151 0.31488 0.31898 0.32860 0.33337 0.33613 0.34506 0.34868 0.35965 0.36540 0.36905 0.38961 0.39097 0.39476 0.40762 0.42062 0.42433 0.42876 0.43912 0.44542 0.44810 0.46355 0.46979 0.48289 0.49430 0.50807 0.53104 0.53767 0.54556 0.54930 0.55717 0.57635 0.58150 0.58473 0.60028 0.60773 0.61217 0.62982 0.63259 0.64627 0.65502 0.66518 0.66877 0.67375 0.68111 0.68945 0.69248 0.69999 0.70844 0.72051 0.73094 0.73596 0.74493 0.78044 0.78749 0.80401 0.83285 0.85706 0.87990 0.91641 0.91732 0.93805 0.94173 0.94853 0.97448 0.97697 1.00339 1.00788 1.00925 1.02661 1.04394 1.04914 1.06065 1.06548 1.08481 1.09591 1.10395 1.11381 1.11720 1.15701 1.16252 1.17239 1.18198 1.18623 1.20903 1.20924 1.21877 1.24483 1.25494 1.27108 1.28383 1.30958 1.32706 1.35003 1.36829 1.37245 1.39081 1.42692 1.42990 1.44475 1.45114 1.47261 1.48781 1.49960 1.53265 1.53796 1.54117 1.55190 1.55746 1.56741 1.57355 1.57831 1.59081 1.60340 1.61168 1.61439 1.62433 1.65191 1.66912 1.67911 1.68627 1.69222 1.70135 1.70606 1.71408 1.73858 1.75067 1.75528 1.78014 1.79633 1.81357 1.82599 1.83455 1.83856 1.84995 1.86012 1.87734 1.93260 1.95637 1.98918 1.99562 2.00522 2.01198 2.01507 2.07462 2.11720 2.12210 2.14065 2.14876 2.16243 2.17477 2.18136 2.21410 2.30542 2.36822 2.42887 2.43095 2.44163 2.44783 2.46650 2.47697 2.48600 2.49527 2.50114 2.51065 2.51255 2.52186 2.53655 2.54323 2.55494 2.56811 2.57568 2.59370 2.62402 2.63073 2.63982 2.66887 2.69192 2.72660 2.75546 2.75850 2.77187 2.78905 2.81270 2.82296 2.82967 2.84263 2.85640 2.86634 2.87487 2.88266 2.92369 2.94826 2.96449 2.97181 2.98867 3.01046 3.01937 3.03454 3.03986 3.05166 3.07354 3.07990 3.10081 3.10871 3.12952 3.14381 3.16553 3.20666 3.24143 3.31564 3.34966 3.35200 3.44793 3.48378 3.58376 3.59366 3.64378 3.64581 3.78303 3.78470 3.78873 3.80811 3.80959 3.81853 3.83603 3.87718 3.96384 4.00382 4.02560 4.07610 4.11944 4.14752 4.40961 4.97100 4.99154 4.99487 5.01512 5.03051 5.03906 5.05628 5.08318 5.12387 5.20728 5.21607 5.25600 5.34109 5.44657 5.45942 5.56235 5.69934 5.84366 7.30665 13.96337 13.98263 14.11368 23.67454 23.84353 23.90132 23.91124 23.91958 23.98479 24.19075 49.86977 49.87819 49.88628 49.91368 49.94314 50.00876 163.40074 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.696953 -0.178620 -0.292124 -0.247194 -0.350606 -0.192895 -0.426872 0.053570 -0.703587 0.004655 -0.316064 -0.342637 -0.019627 -0.218194 0.196356 0.215361 0.227304 0.180685 0.191632 0.199915 0.196859 0.191066 0.202960 0.197359 0.177505 0.178993 0.177248 -0.00000 2.66908000e-02 8.31055151e-01 2.54193830e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0678 2.1123 6.4610 6.7978 -83.7455 -78.6658 -96.6251 -4.6741 10.9626 -4.4450 2.6000 7.6797 -10.2797 -4.6741 10.9626 -4.4450 -81.4359 23.6234 28.8499 46.7487 52.4833 50.1331 -6.6231 -7.0492 12.3037 -5.0316 -3601.2939 -788.8630 -445.5641 -171.7629 16.7607 37.7815 -7.7012 67.1730 -6.7554 -803.2758 -780.6841 -200.1256 -46.9462 22.8012 -17.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1067.6180673 3.804E-9 6.528E-6 3.3627943,5.4100074,-8.7728018,4.7250765,7.4168546,0.8335392 C01 [X(C7H13O6P1)] -0.0718133 0.5436518 -2.6176518 0.000000142 0.000006210 0.000010955 -0.000002383 0.000006073 0.000007581 0.000001437 0.000014964 0.000011637 0.000003832 -0.000005196 -0.000008639 -0.000000573 -0.000005846 -0.000020182 -0.000001077 -0.000002858 0.000003655 0.000000507 -0.000004673 -0.000000685 -0.000001171 0.000004938 0.000003994 -0.000007303 -0.000006618 -0.000014689 0.000004432 -0.000010154 0.000001814 -0.000001925 -0.000016951 -0.000000231 -0.000005023 0.000008573 -0.000001261 -0.000012470 -0.000002078 0.000000978 0.000007961 0.000002863 0.000002878 -0.000002195 -0.000001643 -0.000006713 0.000002711 0.000002268 -0.000001383 0.000001745 -0.000006960 -0.000009088 -0.000000338 -0.000000688 0.000005079 0.000007196 0.000005642 0.000007722 0.000001414 0.000007651 0.000010561 0.000002868 0.000000782 0.000008980 -0.000001598 0.000004934 -0.000013060 -0.000003638 0.000006520 -0.000003919 0.000002089 0.000006220 -0.000005505 0.000000461 -0.000007887 -0.000000072 0.000002288 -0.000004687 0.000006099 0.000000611 -0.000001399 0.000003494 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.028,.3391,.5216;-.601,.3126,-.2602;-2.8001,1.4263,-.3375;-2.7846,-1.0107,.1817;-1.9129,.5629,1.9841;3.9488,.5574,-.5929;3.3686,-1.3577,.447;.5504,-.3851,.0951;.3445,-1.7031,.7514;1.6901,.2279,-.2661;-2.3697,2.8213,-.379;-2.9161,-1.5097,-1.1855;3.0387,-.3055,-.0812;5.3384,.1706,-.4824;1.2887,-2.2208,.8857;-.328,-2.3124,.1411;-.1267,-1.566,1.73;1.6195,1.1961,-.7446;-3.115,3.3381,-.9783;-1.389,2.8874,-.8512;-2.3434,3.2334,.6302;-3.3955,-2.4812,-1.0952;-1.9292,-1.6146,-1.6372;-3.538,-.8283,-1.7659;5.6187,.062,.5662;5.8995,.9804,-.9432;5.5145,-.7652,-1.0146; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Mevinphos_E CONF15 water EM64L-G16RevC.01 75 C1[X(C7H13O6P)] 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.028,.3391,.5216;-.601,.3126,-.2602;-2.8001,1.4263,-.3375;-2.7846,-1.0107,.1817;-1.9129,.5629,1.9841;3.9488,.5574,-.5929;3.3687,-1.3577,.447;.5504,-.3851,.0951;.3445,-1.7031,.7514;1.6901,.2279,-.2661;-2.3697,2.8213,-.379;-2.9161,-1.5097,-1.1855;3.0387,-.3055,-.0812;5.3384,.1706,-.4824;1.2887,-2.2208,.8857;-.328,-2.3124,.1411;-.1267,-1.566,1.73;1.6195,1.1961,-.7446;-3.115,3.3381,-.9783;-1.389,2.8874,-.8512;-2.3434,3.2334,.6302;-3.3955,-2.4812,-1.0952;-1.9292,-1.6146,-1.6372;-3.538,-.8283,-1.7659;5.6187,.062,.5662;5.8995,.9804,-.9432;5.5145,-.7652,-1.0146; Optimization Mevinphos_E CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (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 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.6273 1.5862 1.5842 1.484 1.3924 1.4605 1.4613 1.3545 1.4466 1.2226 1.4867 1.3436 1.0852 1.0936 1.0947 1.462 1.0823 1.0871 1.0904 1.0904 1.0871 1.0903 1.0899 1.0909 1.0876 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 100.2432 107.5692 114.0728 103.6069 117.9127 112.1458 127.6414 121.7779 122.3201 116.5019 116.2525 113.8423 129.842 110.9177 109.4353 110.0759 109.7688 108.8853 107.6967 125.5879 118.141 116.2684 105.5312 109.5871 109.9847 110.4271 110.3112 110.8652 105.4945 109.8146 109.6341 110.3429 110.5655 110.8524 122.0122 109.848 128.1396 110.2935 105.3201 110.3177 110.4167 109.997 110.4107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 7 174.4204 -77.6418 47.4248 -65.256 -176.316 59.1327 -48.1494 57.4289 -174.363 33.9298 -148.6734 -176.0749 65.0186 -57.1 175.0664 56.1629 -65.8602 -0.0242 179.8169 -60.8593 -179.9987 60.8566 173.4136 52.1596 -66.0147 -3.4848 -124.7388 117.0869 -176.7843 2.5989 0.1746 179.5578 178.3181 -1.8532 -1.0754 178.7533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00112 0.00176 0.00300 0.00374 0.00392 0.00415 0.00827 0.01395 0.02043 0.02067 0.03081 0.03405 0.05338 0.05588 0.07232 0.08165 0.08263 0.08277 0.08280 0.08287 0.08290 0.10386 0.10849 0.11629 0.11785 0.12119 0.12361 0.12491 0.12779 0.13962 0.14176 0.14403 0.15005 0.15365 0.16577 0.18116 0.18397 0.18658 0.18765 0.18777 0.18850 0.19132 0.19372 0.20512 0.23989 0.24786 0.27288 0.29997 0.31032 0.31686 0.32635 0.32970 0.33252 0.33880 0.34053 0.34081 0.34125 0.34537 0.34544 0.34567 0.35234 0.35543 0.35571 0.35645 0.36225 0.36656 0.38953 0.40862 0.41863 0.43839 0.49138 0.60226 0.62380 0.76569 Angle between quadratic step and forces= 77.56 degrees. 1 2 0.00084067 0.00000052 0.00000048 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.07517 2.99756 2.99377 2.80438 2.63118 2.75994 2.76154 2.55973 2.73369 2.31044 2.80940 2.53909 2.05078 2.06669 2.06864 2.76279 2.04520 2.05431 2.06064 2.06059 2.05429 2.06045 2.05970 2.06146 2.05528 2.06143 1.74957 1.87744 1.99095 1.80828 2.05796 1.95731 2.22776 2.12543 2.13489 2.03334 2.02899 1.98692 2.26617 1.93588 1.91001 1.92119 1.91583 1.90041 1.87966 2.19192 2.06195 2.02927 1.84187 1.91266 1.91959 1.92732 1.92529 1.93496 1.84123 1.91663 1.91348 1.92585 1.92973 1.93474 2.12951 1.91721 2.23646 1.92498 1.83818 1.92541 1.92713 1.91981 1.92703 3.04421 -1.35511 0.82772 -1.13893 -3.07730 1.03206 -0.84036 1.00232 -3.04321 0.59219 -2.59484 -3.07309 1.13479 -0.99658 3.05549 0.98023 -1.14948 -0.00042 3.13840 -1.06220 -3.14157 1.06215 3.02664 0.91036 -1.15217 -0.06082 -2.17710 2.04355 -3.08547 0.04536 0.00305 3.13387 3.11224 -0.03235 -0.01877 3.11983 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00000 -0.00007 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00000 0.00000 0.00004 -0.00002 0.00004 0.00004 0.00002 -0.00007 -0.00006 0.00004 0.00003 0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00010 -0.00004 -0.00005 0.00001 -0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00003 0.00002 0.00039 0.00036 0.00035 -0.00042 -0.00041 -0.00038 0.00027 0.00015 -0.00177 -0.00178 -0.00177 0.00034 0.00035 0.00036 -0.00006 -0.00015 -0.00025 -0.00027 -0.00028 -0.00082 -0.00086 -0.00091 -0.00068 -0.00072 -0.00077 -0.00018 -0.00018 -0.00031 -0.00031 -0.00098 -0.00108 -0.00098 -0.00108 -0.00002 -0.00001 0.00001 -0.00003 -0.00000 -0.00007 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00000 0.00000 0.00004 -0.00002 0.00004 0.00004 0.00002 -0.00007 -0.00006 0.00004 0.00003 0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00010 -0.00004 -0.00005 0.00001 -0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00003 0.00002 0.00039 0.00036 0.00035 -0.00042 -0.00041 -0.00038 0.00027 0.00015 -0.00177 -0.00178 -0.00177 0.00034 0.00035 0.00036 -0.00006 -0.00015 -0.00025 -0.00027 -0.00028 -0.00082 -0.00086 -0.00091 -0.00068 -0.00072 -0.00077 -0.00018 -0.00018 -0.00031 -0.00031 -0.00098 -0.00108 -0.00098 -0.00108 3.07515 2.99755 2.99379 2.80435 2.63118 2.75987 2.76152 2.55974 2.73371 2.31045 2.80939 2.53909 2.05079 2.06666 2.06864 2.76278 2.04520 2.05430 2.06064 2.06060 2.05429 2.06044 2.05969 2.06146 2.05528 2.06143 1.74957 1.87747 1.99090 1.80828 2.05799 1.95731 2.22777 2.12546 2.13487 2.03338 2.02903 1.98695 2.26610 1.93582 1.91005 1.92121 1.91586 1.90035 1.87968 2.19192 2.06194 2.02927 1.84189 1.91276 1.91955 1.92727 1.92531 1.93492 1.84126 1.91660 1.91351 1.92583 1.92972 1.93472 2.12951 1.91721 2.23646 1.92498 1.83819 1.92542 1.92714 1.91978 1.92703 3.04423 -1.35508 0.82774 -1.13854 -3.07694 1.03241 -0.84078 1.00192 -3.04359 0.59245 -2.59469 -3.07486 1.13301 -0.99835 3.05582 0.98057 -1.14912 -0.00048 3.13825 -1.06245 3.14135 1.06187 3.02582 0.90950 -1.15309 -0.06150 -2.17782 2.04278 -3.08564 0.04518 0.00273 3.13356 3.11126 -0.03342 -0.01975 3.11876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002703 0.000841 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.001554e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 59 59 1105.8979934788 27 27 27 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 -0.0246513630 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.627309 0.000000 1.586241 2.466240 0.000000 1.584237 2.591206 2.491661 0.000000 1.484017 2.611618 2.631046 2.546494 0.000000 6.083743 4.568536 6.809409 6.956870 6.403181 0.000000 5.657577 4.364391 6.813162 6.168762 5.826313 2.255094 0.000000 2.711886 1.392360 3.833273 3.394267 3.245738 3.593198 3.002053 0.000000 3.138743 2.445417 4.568021 3.255038 3.427771 4.461879 3.059036 1.486668 0.000000 3.802260 2.292696 4.647922 4.664549 4.261165 2.305868 2.416639 1.343630 2.564187 0.000000 2.662571 3.071844 1.460495 3.894915 3.300535 6.715274 7.146672 4.362670 5.395797 4.818774 0.000000 2.668498 3.088117 3.058206 1.461344 3.917703 7.193805 6.495063 3.862757 3.797394 5.008162 4.439216 0.000000 5.142975 3.696152 6.095608 5.871752 5.434881 1.354548 1.222635 2.495830 3.147274 1.462006 6.254341 6.174859 0.000000 7.436380 5.945232 8.236045 8.235269 7.669339 1.446605 2.660707 4.854619 5.474706 3.655111 8.151780 8.453029 2.382484 0.000000 4.205494 3.361855 5.613900 4.307245 4.382441 4.120763 2.294235 2.130712 1.085227 2.735716 6.356613 4.740868 2.768669 4.897994 0.000000 3.172587 2.669504 4.507590 2.780530 3.765106 5.202494 3.830194 2.118548 1.093646 3.269896 5.549280 3.017012 3.925789 6.217900 1.782310 0.000000 2.950318 2.777532 4.513880 3.125725 2.790542 5.149226 3.729210 2.127388 1.094680 3.240920 5.359787 4.035307 3.858623 6.146373 1.773436 1.766982 0.000000 3.954949 2.438399 4.444231 5.012364 4.508270 2.420105 3.316840 2.085272 3.502727 1.082273 4.323009 5.299707 2.170102 3.866618 3.800346 4.109393 4.099028 0.000000 3.525015 3.998753 2.040849 4.512950 4.233590 7.601227 8.131414 5.333848 6.354038 5.767999 1.087092 4.856351 7.207586 9.040945 7.332755 6.399190 6.349443 5.201729 0.000000 2.964250 2.756832 2.095211 4.267245 3.703630 5.829953 6.507038 3.919982 5.161973 4.110512 1.090443 4.666726 5.512952 7.264639 6.023376 5.398980 5.299885 3.452949 1.788376 0.000000 2.913473 3.515679 2.100148 4.290418 3.024913 6.946163 7.330697 4.664123 5.622102 5.109367 1.090417 5.110942 6.480531 8.344373 6.557898 5.920932 5.399763 4.663155 1.787098 1.795850 0.000000 3.526749 4.038746 4.024533 2.041091 4.576735 7.963931 7.028106 4.623870 4.242973 5.821527 5.448072 1.087083 6.867356 9.148116 5.092513 3.311561 4.416349 6.228576 5.827245 5.736482 6.061369 0.000000 2.913184 2.715523 3.419683 2.098714 4.225526 6.352897 5.698877 3.265067 3.298931 4.286515 4.631826 1.090343 5.367956 7.572206 4.133714 2.492634 3.819564 4.614073 5.135099 4.601876 5.367965 1.787372 0.000000 2.979181 3.492091 2.769115 2.096163 4.317281 7.703795 7.271784 4.513812 4.709110 5.540591 4.075286 1.089946 6.809148 9.024136 5.680430 4.017888 4.939862 5.633877 4.261264 4.388765 4.864736 1.789459 1.795241 0.000000 7.651796 6.279324 8.576333 8.480187 7.680220 2.092206 2.663099 5.109726 5.564783 4.019169 8.504209 8.853259 2.685205 1.090879 4.905237 6.417263 6.083909 4.358690 9.454937 7.687651 8.570696 9.512242 8.039658 9.490813 0.000000 8.087188 6.570357 8.732095 8.980219 8.353310 2.026561 3.715441 5.617490 6.397782 4.329412 8.490469 9.163744 3.252847 1.087609 5.903554 7.127457 7.067227 4.290120 9.317853 7.534499 8.688973 9.919833 8.276763 9.644436 1.789046 0.000000 7.776149 6.255416 8.625184 8.388500 8.119255 2.092491 2.663060 5.100826 5.543264 4.021500 8.684937 8.465114 2.685543 1.090862 4.856636 6.153407 6.324334 4.369343 9.555488 7.812000 8.968904 9.074094 7.517860 9.083847 1.787145 1.788967 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0733,.0559,-.4136;.6224,.2481,.2979;2.9131,1.1601,.3556;2.6851,-1.3088,.1089;2.034,.1203,-1.8957;-3.8926,.9394,.3857;-3.4593,-1.1266,-.4074;-.5762,-.3788,-.0322;-.4725,-1.7764,-.5283;-1.665,.372,.2047;2.6161,2.5839,.2222;2.718,-1.6579,1.5276;-3.0505,-.0551,.0162;-5.3077,.6696,.253;-1.4561,-2.2187,-.649;.116,-2.3701,.1768;.0453,-1.7954,-1.4926;-1.5203,1.3783,.576;3.3846,3.0965,.7953;1.6294,2.7919,.6372;2.6663,2.8784,-.8265;3.1059,-2.6726,1.568;1.7097,-1.6207,1.9408;3.3801,-.9735,2.0578;-5.5582,.4674,-.7892;-5.8059,1.5742,.5944;-5.5915,-.1794,.8764; 1.2001214 0.2778564 0.2530609 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= 394 RedAO= T EigKep= 2.56D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61806734206 -1067.61806734 1 1.064329963596e+03 -4.726837428656e+03 1.488998835876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324279999 LenY= 11324113094 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3061849661. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 77815 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.35D-14 1.19D-09 XBig12= 1.32D+02 8.42D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.35D-14 1.19D-09 XBig12= 1.89D+01 1.48D+00. 81 vectors produced by pass 2 Test12= 2.35D-14 1.19D-09 XBig12= 2.17D-01 6.57D-02. 81 vectors produced by pass 3 Test12= 2.35D-14 1.19D-09 XBig12= 1.18D-03 2.39D-03. 81 vectors produced by pass 4 Test12= 2.35D-14 1.19D-09 XBig12= 3.06D-06 1.22D-04. 69 vectors produced by pass 5 Test12= 2.35D-14 1.19D-09 XBig12= 3.90D-09 5.23D-06. 20 vectors produced by pass 6 Test12= 2.35D-14 1.19D-09 XBig12= 3.88D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 2.35D-14 1.19D-09 XBig12= 4.71D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 497 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.251 -12.348 170.144 -2.901 8.425 144.460 201.286 -12.384 170.530 -2.080 10.936 147.404 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7184S 2024-09-24T11:55:04.000 -77.22018 -19.18588 -19.17566 -19.17331 -19.17250 -19.12123 -19.11236 -10.31672 -10.27865 -10.22852 -10.22808 -10.21790 -10.18483 -10.17394 -6.69986 -4.86277 -4.86187 -4.86028 -1.12841 -1.11408 -1.07222 -1.05543 -1.02721 -0.99751 -0.82312 -0.75563 -0.73924 -0.71270 -0.71120 -0.65847 -0.58545 -0.56151 -0.53754 -0.52537 -0.51569 -0.50210 -0.48989 -0.48804 -0.47883 -0.47005 -0.46533 -0.45406 -0.44241 -0.43503 -0.42496 -0.40664 -0.40016 -0.39519 -0.38742 -0.37274 -0.36756 -0.35712 -0.35227 -0.33706 -0.33210 -0.32208 -0.31839 -0.29686 -0.26878 -0.05776 -0.00131 0.01305 0.01934 0.01996 0.03076 0.03682 0.04306 0.04453 0.05223 0.05364 0.05939 0.06197 0.06717 0.07137 0.07548 0.07631 0.08115 0.08923 0.09514 0.09710 0.10364 0.10923 0.11158 0.11696 0.11835 0.12177 0.12402 0.13642 0.14116 0.14667 0.14756 0.15356 0.15961 0.16396 0.16771 0.17224 0.17669 0.18152 0.18587 0.19253 0.19847 0.20050 0.20475 0.20742 0.21321 0.21738 0.22328 0.22955 0.23565 0.24158 0.24471 0.25030 0.25354 0.26057 0.26224 0.26962 0.27390 0.28079 0.28588 0.28955 0.29335 0.30011 0.30577 0.30856 0.31151 0.31488 0.31898 0.32860 0.33337 0.33613 0.34506 0.34868 0.35965 0.36540 0.36905 0.38961 0.39097 0.39476 0.40762 0.42062 0.42433 0.42876 0.43912 0.44542 0.44810 0.46355 0.46979 0.48289 0.49430 0.50807 0.53104 0.53767 0.54556 0.54930 0.55717 0.57635 0.58150 0.58473 0.60028 0.60773 0.61217 0.62982 0.63259 0.64627 0.65502 0.66518 0.66877 0.67375 0.68111 0.68945 0.69248 0.69999 0.70844 0.72051 0.73094 0.73596 0.74493 0.78044 0.78749 0.80401 0.83285 0.85706 0.87990 0.91641 0.91732 0.93805 0.94173 0.94853 0.97448 0.97697 1.00339 1.00788 1.00925 1.02661 1.04394 1.04914 1.06065 1.06548 1.08481 1.09591 1.10395 1.11381 1.11720 1.15701 1.16252 1.17239 1.18198 1.18623 1.20903 1.20924 1.21877 1.24483 1.25494 1.27108 1.28383 1.30958 1.32706 1.35003 1.36829 1.37245 1.39081 1.42692 1.42990 1.44475 1.45114 1.47261 1.48781 1.49960 1.53265 1.53796 1.54117 1.55190 1.55746 1.56741 1.57355 1.57831 1.59081 1.60340 1.61168 1.61439 1.62433 1.65191 1.66912 1.67911 1.68627 1.69222 1.70135 1.70606 1.71408 1.73858 1.75067 1.75528 1.78014 1.79633 1.81357 1.82599 1.83455 1.83856 1.84995 1.86012 1.87734 1.93260 1.95637 1.98919 1.99562 2.00522 2.01198 2.01507 2.07462 2.11720 2.12210 2.14065 2.14876 2.16243 2.17477 2.18136 2.21410 2.30542 2.36822 2.42887 2.43095 2.44163 2.44783 2.46650 2.47697 2.48600 2.49527 2.50114 2.51065 2.51255 2.52186 2.53655 2.54323 2.55494 2.56811 2.57568 2.59370 2.62402 2.63073 2.63982 2.66887 2.69192 2.72660 2.75546 2.75850 2.77187 2.78905 2.81270 2.82296 2.82967 2.84263 2.85640 2.86634 2.87487 2.88266 2.92369 2.94826 2.96449 2.97181 2.98867 3.01046 3.01937 3.03454 3.03986 3.05166 3.07354 3.07990 3.10081 3.10871 3.12952 3.14381 3.16553 3.20666 3.24143 3.31564 3.34966 3.35200 3.44793 3.48378 3.58376 3.59366 3.64378 3.64581 3.78303 3.78470 3.78873 3.80811 3.80959 3.81853 3.83603 3.87718 3.96384 4.00382 4.02560 4.07610 4.11944 4.14752 4.40961 4.97100 4.99154 4.99487 5.01512 5.03051 5.03906 5.05628 5.08318 5.12387 5.20728 5.21607 5.25600 5.34109 5.44657 5.45942 5.56235 5.69934 5.84366 7.30665 13.96337 13.98263 14.11368 23.67454 23.84353 23.90132 23.91124 23.91958 23.98479 24.19075 49.86977 49.87819 49.88628 49.91368 49.94314 50.00876 163.40074 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.696953 -0.178620 -0.292124 -0.247194 -0.350606 -0.192896 -0.426872 0.053570 -0.703587 0.004655 -0.316064 -0.342637 -0.019627 -0.218194 0.196356 0.215361 0.227304 0.180685 0.191632 0.199915 0.196859 0.191066 0.202959 0.197358 0.177505 0.178993 0.177248 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 P O O O O O O C C C C C C C 0.696953 -0.178620 -0.292124 -0.247194 -0.350606 -0.192896 -0.426872 0.053570 -0.064566 0.185340 0.272342 0.248747 -0.019627 0.315552 0.00000 2.66909633e-02 8.31053734e-01 2.54193775e+00 2.13251075e+02 -1.23478103e+01 1.70143631e+02 -2.90060780e+00 8.42469058e+00 1.44459910e+02 -3.5589 -0.0011 -0.0008 0.0014 9.0798 17.0239 29.8013 36.5099 56.3867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6852 35.7141 56.2717 64.9936 80.9443 97.0223 110.6442 116.3825 126.4911 151.1082 167.2761 181.1777 205.2696 212.1959 228.8411 270.9891 316.1317 327.4978 356.5063 380.0818 425.7864 445.5729 495.1921 520.6289 575.3054 682.1301 743.5945 758.2967 785.6011 819.0990 874.4500 884.0649 942.5089 1013.0721 1020.5609 1043.8226 1057.1783 1060.7535 1126.5379 1168.1956 1168.5505 1171.5275 1192.3526 1195.4231 1206.2554 1223.9323 1235.1787 1368.3003 1406.1097 1451.7603 1466.4349 1468.2417 1470.4207 1471.8065 1471.8546 1474.4494 1476.9050 1477.3135 1477.4116 1478.8960 1655.6369 1696.7635 3037.2297 3052.7998 3056.3963 3057.9524 3091.2452 3131.6596 3142.7147 3145.6073 3164.2868 3170.1463 3171.0868 3179.5068 3204.5948 5.3283 4.8338 2.7324 2.2873 1.9341 1.8421 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1067.6180673 2.758E-9 6.529E-6 0.2079223 0.2253168 -1067.3927506 -1067.3918064 -1067.4572467 3.3627932,5.4100094,-8.7728027,4.7250696,7.4168584,0.8335381 C01 [X(C7H13O6P1)] -0.0718136 0.5436505 -2.6176511 4.2255166 -0.3215058 0.2080071 0.1195002 3.5450007 0.3325806 -0.4470538 -0.0884397 3.4020934 -3.4817524 0.4325556 0.2334261 0.8184914 -0.9915213 0.0117517 0.0811755 0.0842908 -0.7945224 -1.0285062 0.2163604 -0.1679688 0.218016 -2.079266 0.2934753 -0.2082961 0.5083756 -0.9996311 -1.1516176 -0.3552801 -0.2782022 -0.5234426 -1.530789 -0.6010706 -0.2769941 -0.561882 -1.4359576 -1.1494813 0.0538404 -0.0698529 0.0234894 -1.0617677 -0.1442588 0.2234195 -0.0815183 -1.7027719 -2.1187045 -0.4989982 0.3869267 -0.5980396 -1.0168485 0.3586847 0.4259295 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214.6190563|7.0491198|166.1140929|-7.8037091|-10.8656183|147.121467 0.000000169 0.000006135 0.000010959 -0.000002399 0.000006060 0.000007617 0.000001433 0.000014966 0.000011648 0.000003852 -0.000005159 -0.000008662 -0.000000575 -0.000005842 -0.000020213 -0.000001036 -0.000002748 0.000003601 0.000000507 -0.000004589 -0.000000729 -0.000001194 0.000004963 0.000003977 -0.000007291 -0.000006609 -0.000014695 0.000004419 -0.000010151 0.000001810 -0.000001916 -0.000016921 -0.000000237 -0.000005023 0.000008578 -0.000001244 -0.000012543 -0.000002277 0.000001082 0.000007995 0.000002854 0.000002882 -0.000002193 -0.000001645 -0.000006712 0.000002711 0.000002265 -0.000001382 0.000001745 -0.000006961 -0.000009088 -0.000000339 -0.000000682 0.000005078 0.000007199 0.000005636 0.000007725 0.000001403 0.000007648 0.000010566 0.000002866 0.000000777 0.000008975 -0.000001593 0.000004944 -0.000013061 -0.000003652 0.000006521 -0.000003916 0.000002098 0.000006209 -0.000005500 0.000000458 -0.000007886 -0.000000062 0.000002290 -0.000004676 0.000006094 0.000000607 -0.000001407 0.000003487 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.028,.3391,.5216;-.601,.3126,-.2602;-2.8001,1.4263,-.3375;-2.7846,-1.0107,.1817;-1.9129,.5629,1.9841;3.9488,.5574,-.5929;3.3686,-1.3577,.447;.5504,-.3851,.0951;.3445,-1.7031,.7514;1.6901,.2279,-.2661;-2.3697,2.8213,-.379;-2.9161,-1.5097,-1.1855;3.0387,-.3055,-.0812;5.3384,.1706,-.4824;1.2887,-2.2208,.8857;-.328,-2.3124,.1411;-.1267,-1.566,1.73;1.6195,1.1961,-.7446;-3.115,3.3381,-.9783;-1.389,2.8874,-.8512;-2.3434,3.2334,.6302;-3.3955,-2.4812,-1.0952;-1.9292,-1.6146,-1.6372;-3.538,-.8283,-1.7659;5.6187,.062,.5662;5.8995,.9804,-.9432;5.5145,-.7652,-1.0146; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13O6P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.028,.3391,.5216;-.601,.3126,-.2602;-2.8001,1.4263,-.3375;-2.7846,-1.0107,.1817;-1.9129,.5629,1.9841;3.9488,.5574,-.5929;3.3687,-1.3577,.447;.5504,-.3851,.0951;.3445,-1.7031,.7514;1.6901,.2279,-.2661;-2.3697,2.8213,-.379;-2.9161,-1.5097,-1.1855;3.0387,-.3055,-.0812;5.3384,.1706,-.4824;1.2887,-2.2208,.8857;-.328,-2.3124,.1411;-.1267,-1.566,1.73;1.6195,1.1961,-.7446;-3.115,3.3381,-.9783;-1.389,2.8874,-.8512;-2.3434,3.2334,.6302;-3.3955,-2.4812,-1.0952;-1.9292,-1.6146,-1.6372;-3.538,-.8283,-1.7659;5.6187,.062,.5662;5.8995,.9804,-.9432;5.5145,-.7652,-1.0146; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Mevinphos_E CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 59 59 1105.8979934788 27 27 27 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 -0.0246513630 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.627309 0.000000 1.586241 2.466240 0.000000 1.584237 2.591206 2.491661 0.000000 1.484017 2.611618 2.631046 2.546494 0.000000 6.083743 4.568536 6.809409 6.956870 6.403181 0.000000 5.657577 4.364391 6.813162 6.168762 5.826313 2.255094 0.000000 2.711886 1.392360 3.833273 3.394267 3.245738 3.593198 3.002053 0.000000 3.138743 2.445417 4.568021 3.255038 3.427771 4.461879 3.059036 1.486668 0.000000 3.802260 2.292696 4.647922 4.664549 4.261165 2.305868 2.416639 1.343630 2.564187 0.000000 2.662571 3.071844 1.460495 3.894915 3.300535 6.715274 7.146672 4.362670 5.395797 4.818774 0.000000 2.668498 3.088117 3.058206 1.461344 3.917703 7.193805 6.495063 3.862757 3.797394 5.008162 4.439216 0.000000 5.142975 3.696152 6.095608 5.871752 5.434881 1.354548 1.222635 2.495830 3.147274 1.462006 6.254341 6.174859 0.000000 7.436380 5.945232 8.236045 8.235269 7.669339 1.446605 2.660707 4.854619 5.474706 3.655111 8.151780 8.453029 2.382484 0.000000 4.205494 3.361855 5.613900 4.307245 4.382441 4.120763 2.294235 2.130712 1.085227 2.735716 6.356613 4.740868 2.768669 4.897994 0.000000 3.172587 2.669504 4.507590 2.780530 3.765106 5.202494 3.830194 2.118548 1.093646 3.269896 5.549280 3.017012 3.925789 6.217900 1.782310 0.000000 2.950318 2.777532 4.513880 3.125725 2.790542 5.149226 3.729210 2.127388 1.094680 3.240920 5.359787 4.035307 3.858623 6.146373 1.773436 1.766982 0.000000 3.954949 2.438399 4.444231 5.012364 4.508270 2.420105 3.316840 2.085272 3.502727 1.082273 4.323009 5.299707 2.170102 3.866618 3.800346 4.109393 4.099028 0.000000 3.525015 3.998753 2.040849 4.512950 4.233590 7.601227 8.131414 5.333848 6.354038 5.767999 1.087092 4.856351 7.207586 9.040945 7.332755 6.399190 6.349443 5.201729 0.000000 2.964250 2.756832 2.095211 4.267245 3.703630 5.829953 6.507038 3.919982 5.161973 4.110512 1.090443 4.666726 5.512952 7.264639 6.023376 5.398980 5.299885 3.452949 1.788376 0.000000 2.913473 3.515679 2.100148 4.290418 3.024913 6.946163 7.330697 4.664123 5.622102 5.109367 1.090417 5.110942 6.480531 8.344373 6.557898 5.920932 5.399763 4.663155 1.787098 1.795850 0.000000 3.526749 4.038746 4.024533 2.041091 4.576735 7.963931 7.028106 4.623870 4.242973 5.821527 5.448072 1.087083 6.867356 9.148116 5.092513 3.311561 4.416349 6.228576 5.827245 5.736482 6.061369 0.000000 2.913184 2.715523 3.419683 2.098714 4.225526 6.352897 5.698877 3.265067 3.298931 4.286515 4.631826 1.090343 5.367956 7.572206 4.133714 2.492634 3.819564 4.614073 5.135099 4.601876 5.367965 1.787372 0.000000 2.979181 3.492091 2.769115 2.096163 4.317281 7.703795 7.271784 4.513812 4.709110 5.540591 4.075286 1.089946 6.809148 9.024136 5.680430 4.017888 4.939862 5.633877 4.261264 4.388765 4.864736 1.789459 1.795241 0.000000 7.651796 6.279324 8.576333 8.480187 7.680220 2.092206 2.663099 5.109726 5.564783 4.019169 8.504209 8.853259 2.685205 1.090879 4.905237 6.417263 6.083909 4.358690 9.454937 7.687651 8.570696 9.512242 8.039658 9.490813 0.000000 8.087188 6.570357 8.732095 8.980219 8.353310 2.026561 3.715441 5.617490 6.397782 4.329412 8.490469 9.163744 3.252847 1.087609 5.903554 7.127457 7.067227 4.290120 9.317853 7.534499 8.688973 9.919833 8.276763 9.644436 1.789046 0.000000 7.776149 6.255416 8.625184 8.388500 8.119255 2.092491 2.663060 5.100826 5.543264 4.021500 8.684937 8.465114 2.685543 1.090862 4.856636 6.153407 6.324334 4.369343 9.555488 7.812000 8.968904 9.074094 7.517860 9.083847 1.787145 1.788967 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0733,.0559,-.4136;.6224,.2481,.2979;2.9131,1.1601,.3556;2.6851,-1.3088,.1089;2.034,.1203,-1.8957;-3.8926,.9394,.3857;-3.4593,-1.1266,-.4074;-.5762,-.3788,-.0322;-.4725,-1.7764,-.5283;-1.665,.372,.2047;2.6161,2.5839,.2222;2.718,-1.6579,1.5276;-3.0505,-.0551,.0162;-5.3077,.6696,.253;-1.4561,-2.2187,-.649;.116,-2.3701,.1768;.0453,-1.7954,-1.4926;-1.5203,1.3783,.576;3.3846,3.0965,.7953;1.6294,2.7919,.6372;2.6663,2.8784,-.8265;3.1059,-2.6726,1.568;1.7097,-1.6207,1.9408;3.3801,-.9735,2.0578;-5.5582,.4674,-.7892;-5.8059,1.5742,.5944;-5.5915,-.1794,.8764; 1.2001214 0.2778564 0.2530609 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= 394 RedAO= T EigKep= 2.56D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61806734204 -1067.61806734 1 1.064329965408e+03 -4.726837427252e+03 1.488998832659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324279999 LenY= 11324113094 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. PT103S 2024-09-24T11:55:18.000 -77.22018 -19.18588 -19.17566 -19.17331 -19.17250 -19.12123 -19.11236 -10.31672 -10.27865 -10.22852 -10.22808 -10.21790 -10.18483 -10.17394 -6.69986 -4.86277 -4.86187 -4.86028 -1.12841 -1.11408 -1.07222 -1.05543 -1.02721 -0.99751 -0.82312 -0.75563 -0.73924 -0.71270 -0.71120 -0.65847 -0.58545 -0.56151 -0.53754 -0.52537 -0.51569 -0.50210 -0.48989 -0.48804 -0.47883 -0.47005 -0.46533 -0.45406 -0.44241 -0.43503 -0.42496 -0.40664 -0.40016 -0.39519 -0.38742 -0.37274 -0.36756 -0.35712 -0.35227 -0.33706 -0.33210 -0.32208 -0.31839 -0.29686 -0.26878 -0.05776 -0.00131 0.01305 0.01934 0.01996 0.03076 0.03682 0.04306 0.04453 0.05223 0.05364 0.05939 0.06197 0.06717 0.07137 0.07548 0.07631 0.08115 0.08923 0.09514 0.09710 0.10364 0.10923 0.11158 0.11696 0.11835 0.12177 0.12402 0.13642 0.14116 0.14667 0.14756 0.15356 0.15961 0.16396 0.16771 0.17224 0.17669 0.18152 0.18587 0.19253 0.19847 0.20050 0.20475 0.20742 0.21321 0.21738 0.22328 0.22955 0.23565 0.24158 0.24471 0.25030 0.25354 0.26057 0.26224 0.26962 0.27390 0.28079 0.28588 0.28955 0.29335 0.30011 0.30577 0.30856 0.31151 0.31488 0.31898 0.32860 0.33337 0.33613 0.34506 0.34868 0.35965 0.36540 0.36905 0.38961 0.39097 0.39476 0.40762 0.42062 0.42433 0.42876 0.43912 0.44542 0.44810 0.46355 0.46979 0.48289 0.49430 0.50807 0.53104 0.53767 0.54556 0.54930 0.55717 0.57635 0.58150 0.58473 0.60028 0.60773 0.61217 0.62982 0.63259 0.64627 0.65502 0.66518 0.66877 0.67375 0.68111 0.68945 0.69248 0.69999 0.70844 0.72051 0.73094 0.73596 0.74493 0.78044 0.78749 0.80401 0.83285 0.85706 0.87990 0.91641 0.91732 0.93805 0.94173 0.94853 0.97448 0.97697 1.00339 1.00788 1.00925 1.02661 1.04394 1.04914 1.06065 1.06548 1.08481 1.09591 1.10395 1.11381 1.11720 1.15701 1.16252 1.17239 1.18198 1.18623 1.20903 1.20924 1.21877 1.24483 1.25494 1.27108 1.28383 1.30958 1.32706 1.35003 1.36829 1.37245 1.39081 1.42692 1.42990 1.44475 1.45114 1.47261 1.48781 1.49960 1.53265 1.53796 1.54117 1.55190 1.55746 1.56741 1.57355 1.57831 1.59081 1.60340 1.61168 1.61439 1.62433 1.65191 1.66912 1.67911 1.68627 1.69222 1.70135 1.70606 1.71408 1.73858 1.75067 1.75528 1.78014 1.79633 1.81357 1.82599 1.83455 1.83856 1.84995 1.86012 1.87734 1.93260 1.95637 1.98919 1.99562 2.00522 2.01198 2.01507 2.07462 2.11720 2.12210 2.14065 2.14876 2.16243 2.17477 2.18136 2.21410 2.30542 2.36822 2.42887 2.43095 2.44163 2.44783 2.46650 2.47697 2.48600 2.49527 2.50114 2.51065 2.51255 2.52186 2.53655 2.54323 2.55494 2.56811 2.57568 2.59370 2.62402 2.63073 2.63982 2.66887 2.69192 2.72660 2.75546 2.75850 2.77187 2.78905 2.81270 2.82296 2.82967 2.84263 2.85640 2.86634 2.87487 2.88266 2.92369 2.94826 2.96449 2.97181 2.98867 3.01046 3.01937 3.03454 3.03986 3.05166 3.07354 3.07990 3.10081 3.10871 3.12952 3.14381 3.16553 3.20666 3.24143 3.31564 3.34966 3.35200 3.44793 3.48378 3.58376 3.59366 3.64378 3.64581 3.78303 3.78470 3.78873 3.80811 3.80959 3.81853 3.83603 3.87718 3.96384 4.00382 4.02560 4.07610 4.11944 4.14752 4.40961 4.97100 4.99154 4.99487 5.01512 5.03051 5.03906 5.05628 5.08318 5.12387 5.20728 5.21607 5.25600 5.34109 5.44657 5.45942 5.56235 5.69934 5.84366 7.30665 13.96337 13.98263 14.11368 23.67454 23.84353 23.90132 23.91124 23.91958 23.98479 24.19075 49.86977 49.87819 49.88628 49.91368 49.94314 50.00876 163.40074 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.696953 -0.178620 -0.292124 -0.247194 -0.350606 -0.192895 -0.426873 0.053570 -0.703587 0.004655 -0.316064 -0.342637 -0.019626 -0.218194 0.196356 0.215361 0.227304 0.180685 0.191632 0.199915 0.196859 0.191066 0.202960 0.197359 0.177505 0.178993 0.177248 -0.00000 0.0678 2.1123 6.4610 6.7978 -83.7455 -78.6658 -96.6251 -4.6741 10.9626 -4.4450 2.6000 7.6797 -10.2797 -4.6741 10.9626 -4.4450 -81.4359 23.6234 28.8499 46.7487 52.4833 50.1331 -6.6231 -7.0492 12.3037 -5.0316 -3601.2942 -788.8630 -445.5641 -171.7630 16.7606 37.7815 -7.7012 67.1730 -6.7554 -803.2758 -780.6841 -200.1256 -46.9462 22.8012 -17.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Mevinphos_E CONF15water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.6180673 RMSD=4.735e-09 Dipole=-0.0718132,0.5436533,-2.6176526 Quadrupole=3.3627952,5.4100046,-8.7727998,4.725085,7.4168502,0.8335398 PG=C01 [X(C7H13O6P1)] 0 -2.0279871896 0.3390751942 0.5215786862 0 -0.6010029045 0.3125648376 -0.2601814234 0 -2.8000981658 1.4262722562 -0.337494483 0 -2.7846262623 -1.0106532504 0.1816687613 0 -1.9129037653 0.5628644242 1.9841037388 0 3.9488194964 0.5574040054 -0.5928891022 0 3.3686495409 -1.3576642103 0.4469986944 0 0.5503792003 -0.3851224946 0.0950906013 0 0.3444616552 -1.7030698319 0.7514409842 0 1.6901232019 0.2279401412 -0.2661293142 0 -2.369720317 2.821298309 -0.3790148321 0 -2.9160641799 -1.5097188737 -1.1855124535 0 3.0387040314 -0.3055256914 -0.0811830084 0 5.3383777494 0.1706298326 -0.482437509 0 1.2887323941 -2.2208027127 0.8856886161 0 -0.3279968902 -2.3124484466 0.1410982367 0 -0.1267148271 -1.5660022906 1.7299748324 0 1.6194569549 1.1961187486 -0.7446170198 0 -3.1150061739 3.3381309875 -0.9783493327 0 -1.3890362281 2.8874105175 -0.8511953361 0 -2.3434280453 3.2333842892 0.630194526 0 -3.395486816 -2.4811865891 -1.095215755 0 -1.9292214347 -1.6145563169 -1.6371730599 0 -3.537986311 -0.8283059675 -1.7659187844 0 5.6186590194 0.0619631093 0.5662053123 0 5.899544233 0.9803704438 -0.9432042774 0 5.5145134838 -0.7652131076 -1.0145606053 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13O6P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.028,.3391,.5216;-.601,.3126,-.2602;-2.8001,1.4263,-.3375;-2.7846,-1.0107,.1817;-1.9129,.5629,1.9841;3.9488,.5574,-.5929;3.3687,-1.3577,.447;.5504,-.3851,.0951;.3445,-1.7031,.7514;1.6901,.2279,-.2661;-2.3697,2.8213,-.379;-2.9161,-1.5097,-1.1855;3.0387,-.3055,-.0812;5.3384,.1706,-.4824;1.2887,-2.2208,.8857;-.328,-2.3124,.1411;-.1267,-1.566,1.73;1.6195,1.1961,-.7446;-3.115,3.3381,-.9783;-1.389,2.8874,-.8512;-2.3434,3.2334,.6302;-3.3955,-2.4812,-1.0952;-1.9292,-1.6146,-1.6372;-3.538,-.8283,-1.7659;5.6187,.062,.5662;5.8995,.9804,-.9432;5.5145,-.7652,-1.0146; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Mevinphos_E CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 59 59 1105.8979934788 27 27 27 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 -0.0246513630 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.627309 0.000000 1.586241 2.466240 0.000000 1.584237 2.591206 2.491661 0.000000 1.484017 2.611618 2.631046 2.546494 0.000000 6.083743 4.568536 6.809409 6.956870 6.403181 0.000000 5.657577 4.364391 6.813162 6.168762 5.826313 2.255094 0.000000 2.711886 1.392360 3.833273 3.394267 3.245738 3.593198 3.002053 0.000000 3.138743 2.445417 4.568021 3.255038 3.427771 4.461879 3.059036 1.486668 0.000000 3.802260 2.292696 4.647922 4.664549 4.261165 2.305868 2.416639 1.343630 2.564187 0.000000 2.662571 3.071844 1.460495 3.894915 3.300535 6.715274 7.146672 4.362670 5.395797 4.818774 0.000000 2.668498 3.088117 3.058206 1.461344 3.917703 7.193805 6.495063 3.862757 3.797394 5.008162 4.439216 0.000000 5.142975 3.696152 6.095608 5.871752 5.434881 1.354548 1.222635 2.495830 3.147274 1.462006 6.254341 6.174859 0.000000 7.436380 5.945232 8.236045 8.235269 7.669339 1.446605 2.660707 4.854619 5.474706 3.655111 8.151780 8.453029 2.382484 0.000000 4.205494 3.361855 5.613900 4.307245 4.382441 4.120763 2.294235 2.130712 1.085227 2.735716 6.356613 4.740868 2.768669 4.897994 0.000000 3.172587 2.669504 4.507590 2.780530 3.765106 5.202494 3.830194 2.118548 1.093646 3.269896 5.549280 3.017012 3.925789 6.217900 1.782310 0.000000 2.950318 2.777532 4.513880 3.125725 2.790542 5.149226 3.729210 2.127388 1.094680 3.240920 5.359787 4.035307 3.858623 6.146373 1.773436 1.766982 0.000000 3.954949 2.438399 4.444231 5.012364 4.508270 2.420105 3.316840 2.085272 3.502727 1.082273 4.323009 5.299707 2.170102 3.866618 3.800346 4.109393 4.099028 0.000000 3.525015 3.998753 2.040849 4.512950 4.233590 7.601227 8.131414 5.333848 6.354038 5.767999 1.087092 4.856351 7.207586 9.040945 7.332755 6.399190 6.349443 5.201729 0.000000 2.964250 2.756832 2.095211 4.267245 3.703630 5.829953 6.507038 3.919982 5.161973 4.110512 1.090443 4.666726 5.512952 7.264639 6.023376 5.398980 5.299885 3.452949 1.788376 0.000000 2.913473 3.515679 2.100148 4.290418 3.024913 6.946163 7.330697 4.664123 5.622102 5.109367 1.090417 5.110942 6.480531 8.344373 6.557898 5.920932 5.399763 4.663155 1.787098 1.795850 0.000000 3.526749 4.038746 4.024533 2.041091 4.576735 7.963931 7.028106 4.623870 4.242973 5.821527 5.448072 1.087083 6.867356 9.148116 5.092513 3.311561 4.416349 6.228576 5.827245 5.736482 6.061369 0.000000 2.913184 2.715523 3.419683 2.098714 4.225526 6.352897 5.698877 3.265067 3.298931 4.286515 4.631826 1.090343 5.367956 7.572206 4.133714 2.492634 3.819564 4.614073 5.135099 4.601876 5.367965 1.787372 0.000000 2.979181 3.492091 2.769115 2.096163 4.317281 7.703795 7.271784 4.513812 4.709110 5.540591 4.075286 1.089946 6.809148 9.024136 5.680430 4.017888 4.939862 5.633877 4.261264 4.388765 4.864736 1.789459 1.795241 0.000000 7.651796 6.279324 8.576333 8.480187 7.680220 2.092206 2.663099 5.109726 5.564783 4.019169 8.504209 8.853259 2.685205 1.090879 4.905237 6.417263 6.083909 4.358690 9.454937 7.687651 8.570696 9.512242 8.039658 9.490813 0.000000 8.087188 6.570357 8.732095 8.980219 8.353310 2.026561 3.715441 5.617490 6.397782 4.329412 8.490469 9.163744 3.252847 1.087609 5.903554 7.127457 7.067227 4.290120 9.317853 7.534499 8.688973 9.919833 8.276763 9.644436 1.789046 0.000000 7.776149 6.255416 8.625184 8.388500 8.119255 2.092491 2.663060 5.100826 5.543264 4.021500 8.684937 8.465114 2.685543 1.090862 4.856636 6.153407 6.324334 4.369343 9.555488 7.812000 8.968904 9.074094 7.517860 9.083847 1.787145 1.788967 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0733,.0559,-.4136;.6224,.2481,.2979;2.9131,1.1601,.3556;2.6851,-1.3088,.1089;2.034,.1203,-1.8957;-3.8926,.9394,.3857;-3.4593,-1.1266,-.4074;-.5762,-.3788,-.0322;-.4725,-1.7764,-.5283;-1.665,.372,.2047;2.6161,2.5839,.2222;2.718,-1.6579,1.5276;-3.0505,-.0551,.0162;-5.3077,.6696,.253;-1.4561,-2.2187,-.649;.116,-2.3701,.1768;.0453,-1.7954,-1.4926;-1.5203,1.3783,.576;3.3846,3.0965,.7953;1.6294,2.7919,.6372;2.6663,2.8784,-.8265;3.1059,-2.6726,1.568;1.7097,-1.6207,1.9408;3.3801,-.9735,2.0578;-5.5582,.4674,-.7892;-5.8059,1.5742,.5944;-5.5915,-.1794,.8764; 1.2001214 0.2778564 0.2530609 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= 394 RedAO= T EigKep= 2.56D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61806734204 -1067.61806734 1 1.064329965408e+03 -4.726837427252e+03 1.488998832659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324279999 LenY= 11324113094 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 5.0693 244.58 0.0009 0.000 58 60 0.69852 -1067.43177325 2 Singlet-A 5.3765 230.60 0.6788 0.000 59 60 0.69750 3 Singlet-A 6.4829 191.25 0.0780 0.000 56 60 -0.28999 57 60 0.63418 4 Singlet-A 6.4925 190.96 0.0019 0.000 56 60 0.61884 57 60 0.29269 5 Singlet-A 6.5005 190.73 0.0023 0.000 59 61 0.68849 6 Singlet-A 6.6963 185.15 0.0038 0.000 53 60 -0.19603 55 60 0.64407 56 60 0.13672 7 Singlet-A 6.8813 180.18 0.0039 0.000 54 60 0.69161 55 60 -0.10824 8 Singlet-A 6.9631 178.06 0.0075 0.000 59 62 0.68543 9 Singlet-A 7.1209 174.11 0.0010 0.000 49 60 -0.12321 52 60 -0.16885 53 60 0.60925 55 60 0.24008 10 Singlet-A 7.1964 172.29 0.0074 0.000 59 63 0.68008 59 67 0.13930 PT3891.700S 2024-09-24T12:03:29.000 -77.22018 -19.18588 -19.17566 -19.17331 -19.17250 -19.12123 -19.11236 -10.31672 -10.27865 -10.22852 -10.22808 -10.21790 -10.18483 -10.17394 -6.69986 -4.86277 -4.86187 -4.86028 -1.12841 -1.11408 -1.07222 -1.05543 -1.02721 -0.99751 -0.82312 -0.75563 -0.73924 -0.71270 -0.71120 -0.65847 -0.58545 -0.56151 -0.53754 -0.52537 -0.51569 -0.50210 -0.48989 -0.48804 -0.47883 -0.47005 -0.46533 -0.45406 -0.44241 -0.43503 -0.42496 -0.40664 -0.40016 -0.39519 -0.38742 -0.37274 -0.36756 -0.35712 -0.35227 -0.33706 -0.33210 -0.32208 -0.31839 -0.29686 -0.26878 -0.05776 -0.00131 0.01305 0.01934 0.01996 0.03076 0.03682 0.04306 0.04453 0.05223 0.05364 0.05939 0.06197 0.06717 0.07137 0.07548 0.07631 0.08115 0.08923 0.09514 0.09710 0.10364 0.10923 0.11158 0.11696 0.11835 0.12177 0.12402 0.13642 0.14116 0.14667 0.14756 0.15356 0.15961 0.16396 0.16771 0.17224 0.17669 0.18152 0.18587 0.19253 0.19847 0.20050 0.20475 0.20742 0.21321 0.21738 0.22328 0.22955 0.23565 0.24158 0.24471 0.25030 0.25354 0.26057 0.26224 0.26962 0.27390 0.28079 0.28588 0.28955 0.29335 0.30011 0.30577 0.30856 0.31151 0.31488 0.31898 0.32860 0.33337 0.33613 0.34506 0.34868 0.35965 0.36540 0.36905 0.38961 0.39097 0.39476 0.40762 0.42062 0.42433 0.42876 0.43912 0.44542 0.44810 0.46355 0.46979 0.48289 0.49430 0.50807 0.53104 0.53767 0.54556 0.54930 0.55717 0.57635 0.58150 0.58473 0.60028 0.60773 0.61217 0.62982 0.63259 0.64627 0.65502 0.66518 0.66877 0.67375 0.68111 0.68945 0.69248 0.69999 0.70844 0.72051 0.73094 0.73596 0.74493 0.78044 0.78749 0.80401 0.83285 0.85706 0.87990 0.91641 0.91732 0.93805 0.94173 0.94853 0.97448 0.97697 1.00339 1.00788 1.00925 1.02661 1.04394 1.04914 1.06065 1.06548 1.08481 1.09591 1.10395 1.11381 1.11720 1.15701 1.16252 1.17239 1.18198 1.18623 1.20903 1.20924 1.21877 1.24483 1.25494 1.27108 1.28383 1.30958 1.32706 1.35003 1.36829 1.37245 1.39081 1.42692 1.42990 1.44475 1.45114 1.47261 1.48781 1.49960 1.53265 1.53796 1.54117 1.55190 1.55746 1.56741 1.57355 1.57831 1.59081 1.60340 1.61168 1.61439 1.62433 1.65191 1.66912 1.67911 1.68627 1.69222 1.70135 1.70606 1.71408 1.73858 1.75067 1.75528 1.78014 1.79633 1.81357 1.82599 1.83455 1.83856 1.84995 1.86012 1.87734 1.93260 1.95637 1.98919 1.99562 2.00522 2.01198 2.01507 2.07462 2.11720 2.12210 2.14065 2.14876 2.16243 2.17477 2.18136 2.21410 2.30542 2.36822 2.42887 2.43095 2.44163 2.44783 2.46650 2.47697 2.48600 2.49527 2.50114 2.51065 2.51255 2.52186 2.53655 2.54323 2.55494 2.56811 2.57568 2.59370 2.62402 2.63073 2.63982 2.66887 2.69192 2.72660 2.75546 2.75850 2.77187 2.78905 2.81270 2.82296 2.82967 2.84263 2.85640 2.86634 2.87487 2.88266 2.92369 2.94826 2.96449 2.97181 2.98867 3.01046 3.01937 3.03454 3.03986 3.05166 3.07354 3.07990 3.10081 3.10871 3.12952 3.14381 3.16553 3.20666 3.24143 3.31564 3.34966 3.35200 3.44793 3.48378 3.58376 3.59366 3.64378 3.64581 3.78303 3.78470 3.78873 3.80811 3.80959 3.81853 3.83603 3.87718 3.96384 4.00382 4.02560 4.07610 4.11944 4.14752 4.40961 4.97100 4.99154 4.99487 5.01512 5.03051 5.03906 5.05628 5.08318 5.12387 5.20728 5.21607 5.25600 5.34109 5.44657 5.45942 5.56235 5.69934 5.84366 7.30665 13.96337 13.98263 14.11368 23.67454 23.84353 23.90132 23.91124 23.91958 23.98479 24.19075 49.86977 49.87819 49.88628 49.91368 49.94314 50.00876 163.40074 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.696953 -0.178620 -0.292124 -0.247194 -0.350606 -0.192895 -0.426873 0.053570 -0.703587 0.004655 -0.316064 -0.342637 -0.019626 -0.218194 0.196356 0.215361 0.227304 0.180685 0.191632 0.199915 0.196859 0.191066 0.202960 0.197359 0.177505 0.178993 0.177248 -0.00000 0.0678 2.1123 6.4610 6.7978 -83.7455 -78.6658 -96.6251 -4.6741 10.9626 -4.4450 2.6000 7.6797 -10.2797 -4.6741 10.9626 -4.4450 -81.4359 23.6234 28.8499 46.7487 52.4833 50.1331 -6.6231 -7.0492 12.3037 -5.0316 -3601.2942 -788.8630 -445.5641 -171.7630 16.7606 37.7815 -7.7012 67.1730 -6.7554 -803.2758 -780.6841 -200.1256 -46.9462 22.8012 -17.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Mevinphos_E CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.6180673 RMSD=4.680e-09 PG=C01 [X(C7H13O6P1)] 0 -2.0279871896 0.3390751942 0.5215786862 0 -0.6010029045 0.3125648376 -0.2601814234 0 -2.8000981658 1.4262722562 -0.337494483 0 -2.7846262623 -1.0106532504 0.1816687613 0 -1.9129037653 0.5628644242 1.9841037388 0 3.9488194964 0.5574040054 -0.5928891022 0 3.3686495409 -1.3576642103 0.4469986944 0 0.5503792003 -0.3851224946 0.0950906013 0 0.3444616552 -1.7030698319 0.7514409842 0 1.6901232019 0.2279401412 -0.2661293142 0 -2.369720317 2.821298309 -0.3790148321 0 -2.9160641799 -1.5097188737 -1.1855124535 0 3.0387040314 -0.3055256914 -0.0811830084 0 5.3383777494 0.1706298326 -0.482437509 0 1.2887323941 -2.2208027127 0.8856886161 0 -0.3279968902 -2.3124484466 0.1410982367 0 -0.1267148271 -1.5660022906 1.7299748324 0 1.6194569549 1.1961187486 -0.7446170198 0 -3.1150061739 3.3381309875 -0.9783493327 0 -1.3890362281 2.8874105175 -0.8511953361 0 -2.3434280453 3.2333842892 0.630194526 0 -3.395486816 -2.4811865891 -1.095215755 0 -1.9292214347 -1.6145563169 -1.6371730599 0 -3.537986311 -0.8283059675 -1.7659187844 0 5.6186590194 0.0619631093 0.5662053123 0 5.899544233 0.9803704438 -0.9432042774 0 5.5145134838 -0.7652131076 -1.0145606053 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13O6P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.028,.3391,.5216;-.601,.3126,-.2602;-2.8001,1.4263,-.3375;-2.7846,-1.0107,.1817;-1.9129,.5629,1.9841;3.9488,.5574,-.5929;3.3687,-1.3577,.447;.5504,-.3851,.0951;.3445,-1.7031,.7514;1.6901,.2279,-.2661;-2.3697,2.8213,-.379;-2.9161,-1.5097,-1.1855;3.0387,-.3055,-.0812;5.3384,.1706,-.4824;1.2887,-2.2208,.8857;-.328,-2.3124,.1411;-.1267,-1.566,1.73;1.6195,1.1961,-.7446;-3.115,3.3381,-.9783;-1.389,2.8874,-.8512;-2.3434,3.2334,.6302;-3.3955,-2.4812,-1.0952;-1.9292,-1.6146,-1.6372;-3.538,-.8283,-1.7659;5.6187,.062,.5662;5.8995,.9804,-.9432;5.5145,-.7652,-1.0146; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Mevinphos_E CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 755 A 671 A 671 969 755 59 59 1105.8979934788 27 27 27 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 -0.0246513630 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.627309 0.000000 1.586241 2.466240 0.000000 1.584237 2.591206 2.491661 0.000000 1.484017 2.611618 2.631046 2.546494 0.000000 6.083743 4.568536 6.809409 6.956870 6.403181 0.000000 5.657577 4.364391 6.813162 6.168762 5.826313 2.255094 0.000000 2.711886 1.392360 3.833273 3.394267 3.245738 3.593198 3.002053 0.000000 3.138743 2.445417 4.568021 3.255038 3.427771 4.461879 3.059036 1.486668 0.000000 3.802260 2.292696 4.647922 4.664549 4.261165 2.305868 2.416639 1.343630 2.564187 0.000000 2.662571 3.071844 1.460495 3.894915 3.300535 6.715274 7.146672 4.362670 5.395797 4.818774 0.000000 2.668498 3.088117 3.058206 1.461344 3.917703 7.193805 6.495063 3.862757 3.797394 5.008162 4.439216 0.000000 5.142975 3.696152 6.095608 5.871752 5.434881 1.354548 1.222635 2.495830 3.147274 1.462006 6.254341 6.174859 0.000000 7.436380 5.945232 8.236045 8.235269 7.669339 1.446605 2.660707 4.854619 5.474706 3.655111 8.151780 8.453029 2.382484 0.000000 4.205494 3.361855 5.613900 4.307245 4.382441 4.120763 2.294235 2.130712 1.085227 2.735716 6.356613 4.740868 2.768669 4.897994 0.000000 3.172587 2.669504 4.507590 2.780530 3.765106 5.202494 3.830194 2.118548 1.093646 3.269896 5.549280 3.017012 3.925789 6.217900 1.782310 0.000000 2.950318 2.777532 4.513880 3.125725 2.790542 5.149226 3.729210 2.127388 1.094680 3.240920 5.359787 4.035307 3.858623 6.146373 1.773436 1.766982 0.000000 3.954949 2.438399 4.444231 5.012364 4.508270 2.420105 3.316840 2.085272 3.502727 1.082273 4.323009 5.299707 2.170102 3.866618 3.800346 4.109393 4.099028 0.000000 3.525015 3.998753 2.040849 4.512950 4.233590 7.601227 8.131414 5.333848 6.354038 5.767999 1.087092 4.856351 7.207586 9.040945 7.332755 6.399190 6.349443 5.201729 0.000000 2.964250 2.756832 2.095211 4.267245 3.703630 5.829953 6.507038 3.919982 5.161973 4.110512 1.090443 4.666726 5.512952 7.264639 6.023376 5.398980 5.299885 3.452949 1.788376 0.000000 2.913473 3.515679 2.100148 4.290418 3.024913 6.946163 7.330697 4.664123 5.622102 5.109367 1.090417 5.110942 6.480531 8.344373 6.557898 5.920932 5.399763 4.663155 1.787098 1.795850 0.000000 3.526749 4.038746 4.024533 2.041091 4.576735 7.963931 7.028106 4.623870 4.242973 5.821527 5.448072 1.087083 6.867356 9.148116 5.092513 3.311561 4.416349 6.228576 5.827245 5.736482 6.061369 0.000000 2.913184 2.715523 3.419683 2.098714 4.225526 6.352897 5.698877 3.265067 3.298931 4.286515 4.631826 1.090343 5.367956 7.572206 4.133714 2.492634 3.819564 4.614073 5.135099 4.601876 5.367965 1.787372 0.000000 2.979181 3.492091 2.769115 2.096163 4.317281 7.703795 7.271784 4.513812 4.709110 5.540591 4.075286 1.089946 6.809148 9.024136 5.680430 4.017888 4.939862 5.633877 4.261264 4.388765 4.864736 1.789459 1.795241 0.000000 7.651796 6.279324 8.576333 8.480187 7.680220 2.092206 2.663099 5.109726 5.564783 4.019169 8.504209 8.853259 2.685205 1.090879 4.905237 6.417263 6.083909 4.358690 9.454937 7.687651 8.570696 9.512242 8.039658 9.490813 0.000000 8.087188 6.570357 8.732095 8.980219 8.353310 2.026561 3.715441 5.617490 6.397782 4.329412 8.490469 9.163744 3.252847 1.087609 5.903554 7.127457 7.067227 4.290120 9.317853 7.534499 8.688973 9.919833 8.276763 9.644436 1.789046 0.000000 7.776149 6.255416 8.625184 8.388500 8.119255 2.092491 2.663060 5.100826 5.543264 4.021500 8.684937 8.465114 2.685543 1.090862 4.856636 6.153407 6.324334 4.369343 9.555488 7.812000 8.968904 9.074094 7.517860 9.083847 1.787145 1.788967 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0733,.0559,-.4136;.6224,.2481,.2979;2.9131,1.1601,.3556;2.6851,-1.3088,.1089;2.034,.1203,-1.8957;-3.8926,.9394,.3857;-3.4593,-1.1266,-.4074;-.5762,-.3788,-.0322;-.4725,-1.7764,-.5283;-1.665,.372,.2047;2.6161,2.5839,.2222;2.718,-1.6579,1.5276;-3.0505,-.0551,.0162;-5.3077,.6696,.253;-1.4561,-2.2187,-.649;.116,-2.3701,.1768;.0453,-1.7954,-1.4926;-1.5203,1.3783,.576;3.3846,3.0965,.7953;1.6294,2.7919,.6372;2.6663,2.8784,-.8265;3.1059,-2.6726,1.568;1.7097,-1.6207,1.9408;3.3801,-.9735,2.0578;-5.5582,.4674,-.7892;-5.8059,1.5742,.5944;-5.5915,-.1794,.8764; 1.2001214 0.2778564 0.2530609 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= 671 RedAO= T EigKep= 1.80D-06 NBF= 671 NBsUse= 671 1.00D-06 EigRej= -1.00D+00 NBFU= 671 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= 748 748 748 748 748 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.62181639643 -1067.70740222981 -0.085585833380 -1067.70708488956 0.000317340253 -1067.70905243503 -0.001967545476 -1067.70911901500 -0.000066579965 -1067.70912600699 -0.000006991994 -1067.70912705002 -0.000001043029 -1067.70912709528 -0.000000045253 -1067.70912710212 -0.000000006843 -1067.70912710241 -0.000000000289 -1067.70912710229 0.000000000119 -1067.70912710 11 1.064016125757e+03 -4.727248385575e+03 1.489632570873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323467687 LenY= 11322896907 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. PT3336.500S 2024-09-24T12:10:32.000 -77.19990 -19.18352 -19.17476 -19.17086 -19.17014 -19.11911 -19.10823 -10.31290 -10.27599 -10.22587 -10.22548 -10.21573 -10.18234 -10.17180 -6.67539 -4.83895 -4.83798 -4.83575 -1.11939 -1.10976 -1.06587 -1.04902 -1.02315 -0.98818 -0.81958 -0.75272 -0.73440 -0.71021 -0.70775 -0.65364 -0.58254 -0.55762 -0.53303 -0.52278 -0.51280 -0.49859 -0.48741 -0.48661 -0.47723 -0.46801 -0.46368 -0.45244 -0.44083 -0.43163 -0.42294 -0.40511 -0.39833 -0.39368 -0.38474 -0.37051 -0.36643 -0.35562 -0.35064 -0.33497 -0.33086 -0.32076 -0.31747 -0.29531 -0.26790 -0.05637 -0.00114 0.01282 0.01845 0.01952 0.02988 0.03641 0.04170 0.04397 0.05153 0.05215 0.05868 0.06151 0.06603 0.06999 0.07419 0.07756 0.08020 0.08842 0.09479 0.09565 0.10209 0.10883 0.11135 0.11478 0.11736 0.12004 0.12223 0.13338 0.13939 0.14364 0.14488 0.15060 0.15585 0.15817 0.16291 0.16883 0.17273 0.17811 0.18205 0.18727 0.19203 0.19555 0.19903 0.20285 0.20826 0.21241 0.21679 0.21930 0.22748 0.23105 0.23300 0.24298 0.24462 0.24666 0.25281 0.25584 0.26287 0.26771 0.27296 0.27404 0.28147 0.28526 0.28960 0.29611 0.29895 0.30063 0.30260 0.30560 0.31339 0.31689 0.32049 0.32678 0.33002 0.33673 0.34100 0.34312 0.35083 0.35780 0.35978 0.36700 0.37091 0.37894 0.38160 0.39816 0.40741 0.41160 0.41785 0.42025 0.42286 0.43048 0.43669 0.43960 0.43990 0.44769 0.45679 0.47048 0.47400 0.48050 0.48351 0.48972 0.49162 0.50585 0.50730 0.52109 0.52786 0.53097 0.53137 0.53599 0.54457 0.55152 0.56087 0.57101 0.58330 0.59065 0.59705 0.60245 0.60956 0.62384 0.62793 0.63910 0.64076 0.64940 0.65032 0.65833 0.66798 0.67003 0.67581 0.67976 0.68697 0.69125 0.69821 0.70736 0.71233 0.71669 0.72921 0.73422 0.74231 0.75021 0.75523 0.76176 0.77576 0.78848 0.79488 0.80236 0.80553 0.81007 0.81582 0.81923 0.83177 0.84511 0.84713 0.85961 0.86095 0.87078 0.87366 0.88042 0.90561 0.90835 0.91425 0.93010 0.93880 0.94246 0.94816 0.95361 0.96442 0.96771 0.97498 0.98103 0.98611 0.99075 1.00197 1.00517 1.00902 1.01346 1.02210 1.03480 1.04989 1.05307 1.06166 1.06890 1.07708 1.07935 1.08403 1.09657 1.09804 1.10627 1.10964 1.11351 1.12541 1.12934 1.13777 1.13957 1.14861 1.14967 1.15496 1.16074 1.16951 1.17783 1.18066 1.19588 1.20179 1.20966 1.21354 1.22088 1.22526 1.23659 1.24008 1.24427 1.25312 1.26209 1.26843 1.27485 1.28203 1.28680 1.29600 1.30638 1.31157 1.31822 1.32649 1.33440 1.33819 1.34837 1.35425 1.36137 1.37402 1.38082 1.38602 1.38993 1.40317 1.41433 1.41578 1.42291 1.42674 1.44406 1.45134 1.46115 1.47309 1.48477 1.49295 1.50731 1.51972 1.52754 1.53996 1.55764 1.57507 1.59425 1.60146 1.60791 1.61868 1.63819 1.64452 1.67316 1.68180 1.71286 1.73008 1.74785 1.75451 1.78759 1.79423 1.81444 1.81831 1.83067 1.85407 1.86512 1.89100 1.89888 1.92188 1.93532 1.94164 1.94766 1.95443 1.95788 1.97652 1.99316 2.00085 2.00775 2.02125 2.03029 2.03604 2.04931 2.05412 2.06506 2.06905 2.08008 2.09089 2.09801 2.11943 2.12312 2.14658 2.15351 2.16218 2.18322 2.19046 2.19680 2.23438 2.24228 2.25399 2.25796 2.27623 2.30172 2.30708 2.37059 2.38070 2.39668 2.41256 2.45931 2.47660 2.52828 2.54092 2.59897 2.63242 2.68698 2.71102 2.71815 2.72620 2.75703 2.75911 2.78259 2.78755 2.79666 2.81075 2.83480 2.83954 2.85021 2.86572 2.86841 2.88288 2.90512 2.92548 2.93011 2.93824 2.94464 2.95347 2.96562 2.97928 3.00299 3.00873 3.02051 3.03056 3.04298 3.04805 3.05061 3.06264 3.08071 3.09738 3.10935 3.12397 3.13695 3.17112 3.22223 3.22784 3.26708 3.29000 3.29642 3.29847 3.30792 3.31331 3.31716 3.33645 3.34701 3.35301 3.35947 3.38047 3.40447 3.41149 3.42771 3.43797 3.48951 3.50678 3.51185 3.52194 3.53104 3.53575 3.54459 3.54780 3.55267 3.56855 3.57298 3.57592 3.58792 3.60138 3.61276 3.62121 3.63675 3.65658 3.66518 3.68359 3.69331 3.69627 3.70212 3.71468 3.71781 3.72876 3.75436 3.77113 3.77295 3.78492 3.79346 3.79840 3.83552 3.84745 3.86827 3.88444 3.89284 3.90831 3.97436 3.99038 4.03005 4.04774 4.10891 4.14497 4.15504 4.17083 4.19516 4.21765 4.23807 4.24614 4.26097 4.26157 4.26966 4.27637 4.29888 4.31337 4.33034 4.34659 4.36332 4.37869 4.38870 4.40474 4.41170 4.42197 4.42307 4.42918 4.43930 4.44887 4.46121 4.47725 4.48122 4.49854 4.51721 4.52926 4.54063 4.56557 4.57956 4.58420 4.61490 4.64321 4.70893 4.73031 4.73608 4.76075 4.78851 4.87135 5.01635 5.02791 5.03433 5.04970 5.05577 5.05966 5.07219 5.09336 5.09917 5.11345 5.13101 5.13361 5.14395 5.15572 5.17631 5.18536 5.22571 5.23576 5.26209 5.28108 5.30045 5.30522 5.31704 5.32743 5.35203 5.36139 5.36669 5.40854 5.42180 5.46228 5.47779 5.48790 5.51143 5.52079 5.53460 5.54812 5.56293 5.58087 5.60511 5.62960 5.64068 5.64212 5.66325 5.70795 5.72068 5.72686 5.74788 5.75984 5.77085 5.78468 5.80693 5.82114 5.82298 5.82873 5.83888 5.86144 5.87268 5.91981 5.94385 5.96425 5.97423 6.04147 6.10991 6.19980 6.26397 6.30230 6.31398 6.34452 6.39753 6.46158 6.49897 6.54885 6.69536 6.95499 7.02997 7.09964 7.16614 7.25102 7.27257 7.27427 7.27938 7.33283 7.34303 7.34507 7.35923 7.36480 7.40148 7.45390 7.50164 7.56464 7.68115 7.69639 7.81860 7.90488 7.91358 7.92103 7.93378 7.93539 7.94194 7.98388 8.01244 8.06482 8.09438 8.10653 8.12529 8.14213 8.29702 8.44419 8.46715 8.51000 8.64121 14.15791 14.20536 14.20728 14.36148 14.36530 14.37296 14.37823 14.38258 14.39515 14.40156 14.41582 14.42156 14.43870 14.44153 14.46722 14.47743 14.48671 14.49619 14.50627 14.52315 14.54696 14.65634 14.66473 14.76472 14.81309 14.84299 14.87549 14.88792 14.91674 15.02929 15.04761 15.15160 15.19407 24.25296 24.26086 24.28180 24.33342 24.55973 25.08130 25.70936 50.11857 50.14428 50.15405 50.18240 50.20402 50.45391 164.62015 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1.004761 -0.553261 -0.533066 -0.464541 -0.515880 -0.587607 -0.819715 0.723812 -0.436037 -0.543885 -0.122586 -0.172864 0.677016 -0.045080 0.194310 0.216015 0.217300 0.155942 0.170302 0.192721 0.182178 0.166481 0.217389 0.181930 0.166882 0.160800 0.166683 -0.00000 0.2925 2.1168 6.5040 6.8460 -83.2382 -78.3085 -96.0117 -5.2329 10.8045 -4.0965 2.6146 7.5443 -10.1589 -5.2329 10.8045 -4.0965 -72.4371 22.3723 27.8064 46.4988 52.4938 50.3046 -6.1154 -6.6039 12.0141 -4.4299 -3605.2552 -791.3753 -443.4672 -174.9053 15.9859 33.2447 -6.9372 63.8827 -5.8310 -798.2854 -778.2734 -200.4748 -43.6049 21.7525 -16.8292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Mevinphos_E CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.7091271 RMSD=5.950e-09 Dipole=-0.1603901,0.5519082,-2.6314043 Quadrupole=3.4342945,5.1803227,-8.6146172,5.0937281,7.2352856,0.6045655 PG=C01 [X(C7H13O6P1)] 0 -2.0279871896 0.3390751942 0.5215786862 0 -0.6010029045 0.3125648376 -0.2601814234 0 -2.8000981658 1.4262722562 -0.337494483 0 -2.7846262623 -1.0106532504 0.1816687613 0 -1.9129037653 0.5628644242 1.9841037388 0 3.9488194964 0.5574040054 -0.5928891022 0 3.3686495409 -1.3576642103 0.4469986944 0 0.5503792003 -0.3851224946 0.0950906013 0 0.3444616552 -1.7030698319 0.7514409842 0 1.6901232019 0.2279401412 -0.2661293142 0 -2.369720317 2.821298309 -0.3790148321 0 -2.9160641799 -1.5097188737 -1.1855124535 0 3.0387040314 -0.3055256914 -0.0811830084 0 5.3383777494 0.1706298326 -0.482437509 0 1.2887323941 -2.2208027127 0.8856886161 0 -0.3279968902 -2.3124484466 0.1410982367 0 -0.1267148271 -1.5660022906 1.7299748324 0 1.6194569549 1.1961187486 -0.7446170198 0 -3.1150061739 3.3381309875 -0.9783493327 0 -1.3890362281 2.8874105175 -0.8511953361 0 -2.3434280453 3.2333842892 0.630194526 0 -3.395486816 -2.4811865891 -1.095215755 0 -1.9292214347 -1.6145563169 -1.6371730599 0 -3.537986311 -0.8283059675 -1.7659187844 0 5.6186590194 0.0619631093 0.5662053123 0 5.899544233 0.9803704438 -0.9432042774 0 5.5145134838 -0.7652131076 -1.0145606053