Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF49 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0619,1.9821,-.7605;-.2897,1.9141,-.1507;-1.756,2.3913,-.2339;2.0103,1.1726,-2.0782;-2.0822,-1.2973,1.4889;-2.0576,-1.0772,.5338;-1.6545,-.592,-1.1237;-2.2999,-.6798,-1.8323;-2.481,-.5268,1.9047;-1.4797,.3785,-1.0292;2.4692,.6839,-1.3878;1.9624,-.1555,-1.3089;.9842,-1.5818,-.9772;.9846,-1.5152,-.0059;.0815,-1.2962,-1.208;.5938,-.9358,1.7688;-.3777,-1.0958,1.7674;.9369,-1.3853,2.5468;1.1214,1.6773,.8283;1.7,1.4064,.0858;.9275,.8352,1.278; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071423/Gau-36708.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071423/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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=41/1,2,3 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 7H2O-solo/ CONF49 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 2 4 5 5 5 6 7 7 7 11 11 12 13 13 14 16 16 16 19 19 2 3 10 19 11 6 9 17 7 8 10 15 12 20 13 14 15 16 17 18 21 20 21 0.9863 0.9626 1.6788 1.7337 0.9624 0.9804 0.962 1.7388 1.7735 0.9624 0.9907 1.8753 0.9837 1.8125 1.7612 0.9736 0.9745 1.9073 0.9846 0.9618 1.8678 0.9796 0.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 6 8 8 10 4 4 12 12 12 14 13 7 14 14 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 3 10 10 9 17 17 8 10 15 10 15 15 12 20 20 14 15 15 16 13 17 18 21 18 21 21 20 21 21 104.8113 103.1752 108.3132 104.5719 96.0508 104.1386 120.7111 102.6457 98.6113 106.1405 123.5995 102.0503 104.1892 100.2804 93.2291 97.6008 103.4423 102.5139 161.6174 163.1138 98.714 122.5205 90.4014 106.0925 109.2663 126.2924 95.196 102.5193 103.2127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 1 11 5 11 16 1 5 1 11 5 11 16 2 6 10 12 17 20 21 2 6 10 12 17 20 21 19 7 7 13 16 19 19 19 7 7 13 16 19 19 4 14 9 1 1 7 7 4 14 9 1 1 7 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.1166 177.4663 175.8077 172.2849 167.7991 171.5405 183.116 185.6143 185.2772 185.6972 185.5788 178.7869 189.4214 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 3 3 10 10 9 9 9 17 17 17 6 6 6 9 9 9 6 8 10 4 4 20 20 4 4 12 12 12 15 12 14 13 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 16 16 16 16 16 16 7 7 7 7 7 7 19 19 19 19 7 7 7 7 7 7 16 16 16 16 16 16 15 15 15 13 13 13 13 19 19 19 19 14 14 15 15 16 16 16 19 19 19 19 19 19 6 8 15 6 8 15 20 21 20 21 8 10 15 8 10 15 14 18 21 14 18 21 13 13 13 14 15 14 15 2 21 2 21 16 16 7 7 17 18 21 2 20 2 20 2 20 61.8605 -169.776 -38.8569 -48.1644 80.1991 -148.8819 -171.3639 84.3169 75.2258 -29.0934 -86.9472 31.7624 135.1175 168.8486 -72.4417 30.9133 -31.8928 -159.2679 59.6041 -137.7267 94.8982 -46.2297 -35.3218 -171.4385 69.6732 -133.1826 -29.0184 -32.8633 71.3009 29.2211 131.836 -75.0723 27.5426 74.7013 -30.9541 -89.2128 11.8774 59.8208 175.3071 -49.7453 71.8751 -24.4387 -26.0172 -122.331 -158.182 105.5041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 393.6004506025 21 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=141 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= 238 RedAO= T EigKep= 2.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 25 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00098 0.00196 0.00284 0.00400 0.00453 0.00536 0.00804 0.01040 0.01146 0.01264 0.01576 0.01685 0.01873 0.02622 0.02992 0.03449 0.03811 0.04026 0.04297 0.04778 0.04853 0.05304 0.05348 0.05456 0.05754 0.05860 0.06245 0.06377 0.06568 0.06908 0.07268 0.07512 0.07536 0.07832 0.08094 0.08655 0.08953 0.09519 0.10044 0.10776 0.13109 0.14622 0.45632 0.46928 0.47534 0.47915 0.48650 0.49447 0.50155 0.51188 0.53305 0.54956 0.54980 0.55072 0.55168 0.62456 -3.59569893e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.86643 1.82374 3.29231 3.33228 1.82378 1.85655 1.82390 3.34841 3.39094 1.82332 1.86747 3.48525 1.86295 3.49806 3.36850 1.84630 1.84899 3.56386 1.86220 1.82309 3.46729 1.85173 1.84913 1.83796 1.79384 1.91825 1.83428 1.72179 1.94437 2.12672 1.78233 1.60544 1.85975 2.19410 1.84232 1.83455 1.89813 1.58464 1.73567 1.80984 1.79817 2.85122 2.92177 1.68727 2.18723 1.49540 1.86000 1.95472 2.20653 1.71394 1.80245 1.81412 3.04099 2.97006 3.05446 3.06870 2.99386 2.95940 3.01383 3.19502 3.21019 3.28273 3.29850 3.30679 3.06225 3.22066 1.13243 -2.88783 -0.50337 -0.79310 1.46982 -2.42890 -3.04678 1.38900 1.22504 -0.62236 -1.35687 0.73175 2.57540 2.95038 -1.24419 0.59947 -0.60253 -2.85055 0.88471 -2.49616 1.53900 -1.00893 -0.77814 -3.09025 1.02239 -2.47884 -0.64547 -0.59217 1.24120 0.54049 2.35925 -1.29096 0.52781 1.47717 -0.38249 -1.50408 0.29857 0.91698 2.93760 -1.03213 1.34476 -0.40576 -0.30346 -2.05398 -2.66112 1.87155 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -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 0.00004 0.00001 -0.00001 -0.00023 0.00001 0.00003 0.00001 -0.00015 -0.00022 0.00000 0.00001 0.00005 0.00003 0.00006 -0.00022 0.00002 0.00000 -0.00009 0.00003 0.00000 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00009 0.00000 0.00005 -0.00024 -0.00015 0.00005 -0.00018 0.00007 0.00009 0.00012 0.00000 -0.00018 -0.00031 0.00018 -0.00012 -0.00012 -0.00019 0.00036 0.00010 0.00015 -0.00012 0.00005 -0.00006 -0.00009 -0.00022 0.00011 0.00002 -0.00009 0.00006 -0.00003 0.00014 -0.00014 0.00015 0.00006 -0.00007 -0.00009 0.00023 -0.00016 -0.00001 0.00006 -0.00007 -0.00016 -0.00021 0.00003 -0.00017 -0.00022 0.00002 0.00022 0.00025 0.00010 0.00012 -0.00052 -0.00044 -0.00035 -0.00030 -0.00023 -0.00014 -0.00002 -0.00029 -0.00011 0.00003 -0.00024 -0.00007 -0.00096 -0.00063 -0.00095 0.00028 0.00021 0.00003 -0.00005 -0.00043 -0.00034 -0.00034 -0.00025 0.00003 0.00013 0.00097 0.00109 -0.00021 0.00001 -0.00014 0.00012 0.00031 0.00004 0.00023 0.00019 0.00038 0.00000 0.00000 0.00011 0.00004 0.00000 -0.00000 0.00000 0.00020 -0.00001 0.00001 0.00000 -0.00008 -0.00000 -0.00003 0.00018 -0.00001 0.00001 0.00011 -0.00001 0.00001 0.00012 0.00001 -0.00000 0.00001 -0.00004 0.00003 0.00004 0.00001 0.00008 0.00005 0.00001 -0.00011 -0.00003 0.00005 0.00002 0.00001 0.00006 -0.00010 -0.00005 0.00006 0.00015 -0.00005 -0.00007 -0.00006 0.00007 -0.00002 -0.00000 0.00000 -0.00000 -0.00004 -0.00004 -0.00000 0.00011 0.00007 0.00009 0.00000 0.00005 0.00017 0.00005 0.00002 0.00001 -0.00005 -0.00006 0.00015 -0.00001 0.00005 0.00008 0.00014 0.00018 0.00006 0.00012 0.00016 -0.00013 -0.00012 -0.00013 -0.00012 0.00033 0.00030 0.00031 0.00022 0.00020 0.00021 -0.00010 -0.00011 -0.00017 -0.00018 -0.00018 -0.00025 -0.00019 -0.00019 -0.00021 -0.00019 -0.00003 -0.00014 0.00001 0.00002 -0.00000 0.00003 -0.00000 0.00012 0.00004 0.00008 0.00008 -0.00003 -0.00005 -0.00003 0.00001 0.00005 0.00009 0.00013 0.00007 0.00012 0.00005 0.00001 0.00010 -0.00020 0.00001 0.00003 0.00001 0.00005 -0.00023 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00016 0.00002 0.00000 0.00003 -0.00006 0.00012 0.00005 0.00006 -0.00016 -0.00010 0.00006 -0.00029 0.00004 0.00015 0.00014 0.00002 -0.00012 -0.00041 0.00013 -0.00006 0.00003 -0.00025 0.00029 0.00004 0.00022 -0.00014 0.00005 -0.00005 -0.00010 -0.00026 0.00007 0.00002 0.00002 0.00013 0.00005 0.00014 -0.00009 0.00032 0.00011 -0.00004 -0.00008 0.00018 -0.00022 0.00014 0.00004 -0.00002 -0.00007 -0.00007 0.00021 -0.00011 -0.00011 0.00018 0.00009 0.00012 -0.00003 0.00000 -0.00019 -0.00014 -0.00004 -0.00008 -0.00003 0.00007 -0.00012 -0.00040 -0.00028 -0.00015 -0.00043 -0.00032 -0.00115 -0.00082 -0.00116 0.00009 0.00017 -0.00012 -0.00004 -0.00040 -0.00034 -0.00031 -0.00025 0.00015 0.00017 0.00104 0.00117 -0.00024 -0.00004 -0.00017 0.00013 0.00036 0.00012 0.00036 0.00026 0.00050 1.86647 1.82374 3.29241 3.33208 1.82379 1.85658 1.82392 3.34847 3.39071 1.82333 1.86748 3.48522 1.86298 3.49808 3.36847 1.84632 1.84901 3.56387 1.86221 1.82310 3.46745 1.85175 1.84913 1.83799 1.79378 1.91837 1.83432 1.72185 1.94421 2.12662 1.78239 1.60515 1.85979 2.19425 1.84247 1.83457 1.89801 1.58424 1.73580 1.80977 1.79820 2.85098 2.92206 1.68732 2.18745 1.49526 1.86004 1.95467 2.20643 1.71368 1.80252 1.81414 3.04101 2.97020 3.05451 3.06884 2.99377 2.95972 3.01394 3.19497 3.21011 3.28291 3.29828 3.30692 3.06230 3.22064 1.13236 -2.88790 -0.50316 -0.79321 1.46972 -2.42872 -3.04669 1.38913 1.22501 -0.62236 -1.35705 0.73161 2.57536 2.95031 -1.24422 0.59954 -0.60265 -2.85095 0.88442 -2.49632 1.53858 -1.00924 -0.77929 -3.09107 1.02123 -2.47875 -0.64530 -0.59228 1.24116 0.54008 2.35891 -1.29127 0.52756 1.47732 -0.38231 -1.50304 0.29974 0.91674 2.93756 -1.03230 1.34489 -0.40539 -0.30334 -2.05362 -2.66086 1.87205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000947 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.797834e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 5 5 5 6 7 7 7 11 11 12 13 13 14 16 16 16 19 19 2 3 10 19 11 6 9 17 7 8 10 15 12 20 13 14 15 16 17 18 21 20 21 0.9877 0.9651 1.7422 1.7634 0.9651 0.9824 0.9652 1.7719 1.7944 0.9649 0.9882 1.8443 0.9858 1.8511 1.7825 0.977 0.9784 1.8859 0.9854 0.9647 1.8348 0.9799 0.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 6 8 8 10 4 4 12 12 12 14 13 7 14 14 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 3 10 10 9 17 17 8 10 15 10 15 15 12 20 20 14 15 15 16 13 17 18 21 18 21 21 20 21 21 105.3072 102.7794 109.9077 105.0964 98.6511 111.4044 121.8519 102.1198 91.985 106.5558 125.7129 105.5574 105.1122 108.7546 90.7935 99.4465 103.6959 103.0277 163.3631 167.4052 96.6736 125.319 85.6799 106.57 111.9973 126.4247 98.2014 103.2729 103.9415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 5 1 11 5 11 16 1 5 1 11 5 11 2 6 10 12 17 20 21 2 6 10 12 17 20 19 7 7 13 16 19 19 19 7 7 13 16 19 4 14 9 1 1 7 7 4 14 9 1 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.2358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.172 175.0074 175.8233 171.5353 169.5609 172.68 183.0609 183.9301 188.0864 188.9899 189.4649 175.4541 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 2 3 3 3 3 3 10 10 9 9 9 17 17 17 6 6 6 9 9 9 6 8 10 4 4 20 20 4 4 12 12 12 15 12 14 13 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 16 16 16 16 16 7 7 7 7 7 7 19 19 19 19 7 7 7 7 7 7 16 16 16 16 16 16 15 15 15 13 13 13 13 19 19 19 19 14 14 15 15 16 16 16 19 19 19 19 19 6 8 15 6 8 15 20 21 20 21 8 10 15 8 10 15 14 18 21 14 18 21 13 13 13 14 15 14 15 2 21 2 21 16 16 7 7 17 18 21 2 20 2 20 2 64.8833 -165.4605 -28.8409 -45.4415 84.2147 -139.1657 -174.5676 79.584 70.1897 -35.6587 -77.7428 41.9261 147.5597 169.0444 -71.2867 34.3469 -34.5224 -163.3245 50.6899 -143.0195 88.1784 -57.8072 -44.5844 -177.0582 58.5786 -142.027 -36.9827 -33.9287 71.1156 30.9677 135.1752 -73.9663 30.2412 84.6357 -21.9149 -86.1775 17.1067 52.5393 168.3121 -59.1365 77.0489 -23.2481 -17.3871 -117.6841 -152.4711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0187267037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0619,1.9821,-.7605;-.2897,1.9141,-.1507;-1.756,2.3913,-.2339;2.0103,1.1726,-2.0782;-2.0822,-1.2973,1.4889;-2.0576,-1.0772,.5338;-1.6545,-.592,-1.1237;-2.2999,-.6798,-1.8323;-2.481,-.5268,1.9047;-1.4797,.3785,-1.0292;2.4692,.6839,-1.3878;1.9624,-.1555,-1.3089;.9842,-1.5819,-.9772;.9846,-1.5152,-.0059;.0815,-1.2962,-1.208;.5938,-.9358,1.7688;-.3777,-1.0958,1.7674;.9369,-1.3853,2.5468;1.1214,1.6773,.8283;1.7,1.4064,.0858;.9275,.8352,1.278; 0.000000 0.986292 0.000000 0.962561 1.544241 0.000000 3.439481 3.091176 4.367113 0.000000 4.105543 4.026711 4.084214 5.964378 0.000000 3.467833 3.541421 3.565242 5.332206 0.980447 0.000000 2.666321 3.014984 3.114878 4.178031 2.739740 1.773492 0.000000 3.125272 3.687424 3.504670 4.697840 3.385105 2.411420 0.962424 0.000000 3.925794 3.870949 3.689869 6.238865 0.962047 1.536696 3.139849 3.744507 0.000000 1.678780 2.132106 2.181814 3.729758 3.084184 2.212678 0.990662 1.561336 3.229542 0.000000 3.814138 3.264299 4.700988 0.962374 5.737292 5.223660 4.324714 4.980148 6.067211 3.976917 0.000000 3.743858 3.270594 4.633413 1.535527 5.048878 4.517342 3.647921 4.326227 5.496306 3.494507 0.983660 0.000000 4.115227 3.811498 4.883359 3.138842 3.945296 3.433724 2.822048 3.511384 4.628777 3.149011 2.740021 1.761166 0.000000 4.121748 3.661279 4.777449 3.545605 3.418644 3.120623 3.011116 3.849860 4.078875 3.272004 2.991681 2.122083 0.973614 0.000000 3.500708 3.400265 4.233594 3.251523 3.457655 2.767326 1.875328 2.537849 4.104578 2.296516 3.107136 2.202116 0.974505 1.519456 0.000000 4.201519 3.547788 4.538988 4.609912 2.714807 2.928356 3.679620 4.626709 3.104841 3.722272 4.013053 3.457508 2.847786 1.907253 3.041974 0.000000 4.041269 3.570184 4.250318 5.063323 1.738808 2.084259 3.200383 4.101859 2.183167 3.347940 4.607367 3.977999 3.102194 2.275112 3.017316 0.984631 0.000000 5.125701 4.434736 5.408078 5.393134 3.200336 3.621390 4.562621 5.490976 3.582074 4.662466 4.702188 4.175030 3.529758 2.556381 3.852059 0.961817 1.555507 0.000000 2.717304 1.733657 3.149188 3.081042 4.421264 4.216600 4.082352 4.933515 4.358157 3.450000 2.777518 2.938381 3.728335 3.302504 3.750928 2.826851 3.289263 3.516624 0.000000 2.945463 2.067047 3.607815 2.198623 4.856385 4.526487 4.087757 4.902124 4.952447 3.522839 1.812507 2.110361 3.251497 3.009376 3.405550 3.089062 3.661442 3.799036 0.979554 0.000000 3.070570 2.164856 3.450856 3.542738 3.694652 3.622429 3.804229 4.731312 3.723613 3.365449 3.083297 2.957226 3.306301 2.678869 3.382198 1.867837 2.381594 2.557469 0.974110 1.531212 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.2856,2.2996,-.5251;-.6442,1.5253,-1.0196;.3043,2.7372,-1.1473;-2.938,.572,.8203;2.8496,-.3411,-.2951;2.361,.2301,.3344;1.1759,1.081,1.3427;1.4611,1.7221,2.0014;2.9992,.2182,-1.0635;.6477,1.5882,.6754;-2.8277,-.3398,.5327;-2.0199,-.6451,1.0037;-.4751,-1.1865,1.6535;-.1255,-1.587,.8379;.0422,-.3636,1.7232;.631,-1.7833,-.9019;1.4881,-1.325,-.7444;.8524,-2.6415,-1.2756;-1.3032,.0966,-1.7477;-1.9441,-.0819,-1.0287;-.6033,-.5625,-1.5908; 1.3561649 0.9719215 0.8947316 -19.12606 -19.12548 -19.12524 -19.12401 -19.12060 -19.11629 -19.11393 -1.02962 -1.01942 -1.01772 -1.01179 -1.00634 -0.99766 -0.99385 -0.54322 -0.53815 -0.53188 -0.53064 -0.52922 -0.52071 -0.51969 -0.43759 -0.42818 -0.41161 -0.40077 -0.39613 -0.39068 -0.37281 -0.32859 -0.32640 -0.32491 -0.32306 -0.32229 -0.31698 -0.31402 0.00703 0.04580 0.05146 0.06277 0.08112 0.09721 0.10292 0.11342 0.11564 0.14046 0.14595 0.15221 0.15390 0.15776 0.16334 0.17258 0.18118 0.18954 0.20205 0.20964 0.21227 0.22477 0.22938 0.23417 0.24019 0.24652 0.25347 0.26138 0.27010 0.27443 0.28063 0.28630 0.28887 0.30023 0.32606 0.33216 0.36637 0.42308 0.43379 0.44955 0.46642 0.49077 0.51515 0.52512 0.53047 0.54012 0.54947 0.56855 0.57366 0.58493 0.59154 0.62081 0.64064 0.64703 0.66101 0.66957 0.91305 0.92451 0.95692 0.96130 0.97168 0.98563 1.00520 1.01611 1.02152 1.03651 1.04181 1.05103 1.06650 1.07317 1.08871 1.09378 1.09783 1.10024 1.11007 1.12368 1.12786 1.21787 1.22913 1.23477 1.26100 1.27369 1.28779 1.31316 1.32706 1.34445 1.35551 1.37216 1.39614 1.40620 1.41277 1.43113 1.44830 1.47322 1.48870 1.50088 1.51065 1.56092 1.57774 1.59164 1.60358 1.63099 1.64578 1.66452 1.69882 1.71674 1.72661 1.74108 1.76698 1.78910 1.81865 1.85428 2.01232 2.03401 2.03838 2.05976 2.07001 2.20659 2.26394 2.31066 2.31499 2.33200 2.34902 2.37572 2.42089 2.47282 2.53294 2.56587 2.62113 2.62588 2.64611 2.69011 2.70260 2.71679 2.73089 2.74715 2.76547 2.78962 2.82088 2.86359 3.06960 3.07890 3.08818 3.09191 3.10074 3.11996 3.12201 3.13417 3.15572 3.16114 3.17304 3.18213 3.18969 3.19819 3.30039 3.31167 3.31764 3.32822 3.34401 3.36849 3.38628 3.67567 3.69728 3.71281 3.71525 3.73782 3.74611 3.75945 3.90170 3.90410 3.92189 3.92949 3.93204 3.95082 3.95951 4.99628 5.01221 5.01510 5.02410 5.03052 5.03729 5.06377 5.36650 5.39106 5.41515 5.44319 5.44762 5.47941 5.49949 5.65887 5.67274 5.68519 5.68719 5.69190 5.70214 5.73777 49.87809 49.89534 49.91177 49.91539 49.93745 49.94231 49.97670 1-A. 5.5945 3.9019 -1.1947 6.9246 -58.0524 -39.4122 -50.1946 1.9270 -6.9977 8.8486 -8.8327 9.8076 -0.9749 1.9270 -6.9977 8.8486 15.7035 -8.0969 7.2747 25.8405 34.6858 -4.2540 29.6685 20.9686 -18.3145 -2.1820 -1044.8368 -430.5983 -458.2537 -14.3002 -37.7707 21.4869 39.3101 -20.4770 49.8923 -219.6490 -198.7317 -122.0106 24.7660 -6.5641 7.3406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1453,2.0679,-.6446;-.3389,1.9636,-.0839;-1.8214,2.4235,-.0548;2.1868,1.0591,-2.2643;-2.0554,-1.3662,1.4187;-2.0264,-1.0977,.4741;-1.6537,-.5494,-1.1933;-2.2813,-.6597,-1.9178;-2.638,-.7252,1.8445;-1.5343,.4238,-1.0699;2.5228,.6269,-1.4695;1.9723,-.1843,-1.3658;.9469,-1.561,-.8856;.9707,-1.4479,.0846;.0428,-1.2692,-1.1195;.6094,-.8834,1.8474;-.3578,-1.0714,1.8319;.957,-1.2957,2.6473;1.1667,1.6509,.779;1.7175,1.3936,.0105;.9913,.8043,1.2373; 0.000000 0.987672 0.000000 0.965080 1.552464 0.000000 3.839848 3.457117 4.775931 0.000000 4.108389 4.036371 4.072863 6.119096 0.000000 3.471158 3.539878 3.566616 5.468253 0.982443 0.000000 2.722106 3.045420 3.187872 4.299235 2.766094 1.794408 0.000000 3.217354 3.744017 3.631590 4.799764 3.417987 2.445037 0.964858 0.000000 4.028055 4.029210 3.766797 6.583675 0.965169 1.546177 3.198124 3.779744 0.000000 1.742218 2.184507 2.260916 3.959367 3.109488 2.222859 0.988222 1.565544 3.321451 0.000000 4.026425 3.449064 4.909309 0.965104 5.768390 5.238984 4.347725 4.993511 6.280481 4.081742 0.000000 3.913148 3.405730 4.786680 1.548995 5.037198 4.495496 3.648411 4.315517 5.643922 3.571226 0.985832 0.000000 4.195817 3.836573 4.922447 3.209873 3.789677 3.302118 2.807333 3.506995 4.582937 3.182727 2.758882 1.782534 0.000000 4.167812 3.658200 4.775320 3.644376 3.308175 3.042538 3.054142 3.899525 4.079498 3.333338 3.021447 2.168797 0.977022 0.000000 3.573998 3.416031 4.271409 3.365727 3.294629 2.617376 1.844313 2.531781 4.033344 2.314243 3.141338 2.227260 0.978446 1.530660 0.000000 4.242588 3.568628 4.523637 4.813277 2.741957 2.979825 3.805135 4.752153 3.251286 3.848997 4.116278 3.559636 2.835863 1.885911 3.045083 0.000000 4.075382 3.589202 4.232803 5.271904 1.771904 2.151401 3.332226 4.234346 2.306394 3.469897 4.699059 4.054847 3.053935 2.227036 2.985042 0.985432 0.000000 5.154662 4.445498 5.371586 5.584049 3.254168 3.696364 4.703559 5.633110 3.727530 4.793859 4.805843 4.286187 3.542884 2.567310 3.876337 0.964736 1.563341 0.000000 2.747021 1.763365 3.197074 3.263832 4.460333 4.224188 4.084838 4.949774 4.610561 3.495647 2.818356 2.935531 3.624301 3.181731 3.659847 2.806208 3.292989 3.495263 0.000000 3.013208 2.136032 3.686300 2.346647 4.882071 4.520851 4.072936 4.891219 5.179123 3.561101 1.851094 2.109255 3.182205 2.938963 3.342421 3.128410 3.701447 3.842341 0.979893 0.000000 3.115048 2.204372 3.493276 3.708838 3.745257 3.647852 3.838811 4.775774 3.985010 3.441890 3.115057 2.952309 3.178596 2.530193 3.279304 1.834812 2.385811 2.529687 0.978516 1.542632 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1443,2.3473,-.6901;-.5511,1.5556,-1.1182;.4916,2.6856,-1.3324;-3.0942,.5667,1.0046;2.8248,-.4448,-.1727;2.3271,.1714,.4085;1.1525,1.1286,1.3697;1.4382,1.7532,2.0474;3.2021,.112,-.8649;.6968,1.6594,.6717;-2.8869,-.2937,.6196;-2.056,-.5813,1.0654;-.4539,-1.1634,1.5867;-.1486,-1.564,.7495;.0808,-.3463,1.6481;.5906,-1.8221,-.9662;1.4605,-1.3978,-.7811;.7819,-2.678,-1.3681;-1.3321,.0856,-1.7002;-1.974,-.0305,-.9691;-.6598,-.6061,-1.5359; 1.3232713 0.9623458 0.8769056 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 2.20103844e+00 1.53513291e+00 -4.70026335e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.000013190 0.000948155 -0.002054438 0.001929263 0.000177409 0.001430564 -0.002549739 0.001498553 0.000957786 -0.000528477 0.002156375 -0.002768876 0.000285347 -0.002581692 0.001278113 0.000435609 0.000569984 -0.003131345 0.001339928 -0.002230561 0.000588705 -0.001678366 -0.000546406 -0.001840766 -0.002134527 0.002223184 0.001903684 -0.000179824 0.000598016 -0.000510192 0.002370580 0.000897073 0.000928234 -0.000975656 -0.002373339 0.000078263 0.002085566 -0.001390095 -0.001524948 0.000148899 0.000427724 0.003555977 -0.003322932 0.000665597 -0.000585918 0.001705139 0.001660325 -0.002299624 -0.001415140 -0.000585508 0.000184559 0.001400065 -0.001140341 0.002467177 -0.000127855 0.002305692 0.000869680 0.001579525 -0.000056126 -0.001297966 -0.000380596 -0.003224018 0.001771331 0.003555977 0.001657426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361354772226 -535.361354993816 -0.000000221590 -535.361354993305 0.000000000511 -535.361354996929 -0.000000003624 -535.361354996987 -0.000000000058 -535.361354996993 -0.000000000007 -535.361354997 6 5.335128033699e+02 -2.046974552776e+03 5.874965989309e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT6448.400S Mon Apr 24 15:37:13 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.730340 0.410062 0.312800 0.307569 -0.695207 0.401445 -0.780406 0.343918 0.305352 0.440619 -0.731929 0.419556 -0.704603 0.342796 0.364352 -0.771689 0.412991 0.347909 -0.763897 0.385103 0.383596 -0.00000 -19.12959 -19.12827 -19.12560 -19.12378 -19.12073 -19.11500 -19.11383 -1.02797 -1.01812 -1.01542 -1.01048 -1.00545 -0.99683 -0.99260 -0.54481 -0.54006 -0.53121 -0.53003 -0.52949 -0.52149 -0.51837 -0.43821 -0.42565 -0.40967 -0.39797 -0.39476 -0.38821 -0.37102 -0.33023 -0.32807 -0.32530 -0.32361 -0.32197 -0.31554 -0.31404 0.00675 0.04540 0.05025 0.06182 0.07916 0.09706 0.10284 0.11354 0.11747 0.13801 0.14393 0.15148 0.15420 0.15665 0.16331 0.17048 0.18003 0.18846 0.20093 0.20856 0.21237 0.21464 0.22751 0.23029 0.23571 0.24961 0.25191 0.26595 0.26841 0.27494 0.27724 0.28221 0.28663 0.29187 0.30775 0.32947 0.36160 0.40667 0.42308 0.44355 0.46061 0.49145 0.50433 0.52423 0.52802 0.54205 0.54430 0.56121 0.57456 0.58660 0.59440 0.60761 0.63391 0.63904 0.64993 0.66121 0.92199 0.93593 0.95298 0.97415 0.97536 0.99669 1.00971 1.01885 1.02514 1.03429 1.04222 1.04805 1.06679 1.07167 1.08252 1.08994 1.09140 1.09305 1.10672 1.11143 1.12246 1.23133 1.23339 1.24265 1.25584 1.27812 1.28010 1.30446 1.30968 1.33971 1.34693 1.36388 1.39057 1.39256 1.40744 1.42037 1.44226 1.46996 1.47828 1.49043 1.52202 1.55797 1.58117 1.58942 1.60377 1.61870 1.65193 1.66394 1.70181 1.70397 1.71615 1.75715 1.77435 1.79484 1.81338 1.84625 2.01272 2.03298 2.03416 2.05317 2.06587 2.18272 2.24297 2.29076 2.31415 2.32385 2.35640 2.36115 2.40637 2.44364 2.52131 2.55412 2.58481 2.59674 2.60098 2.66900 2.69607 2.70720 2.72467 2.72929 2.76386 2.78467 2.80896 2.85683 3.06837 3.07335 3.08371 3.09201 3.09584 3.11786 3.12005 3.13062 3.14722 3.15886 3.16798 3.17542 3.18141 3.18766 3.30005 3.30456 3.31289 3.31892 3.33275 3.36000 3.38531 3.68045 3.69844 3.71133 3.71500 3.72766 3.73947 3.74845 3.89600 3.90170 3.91532 3.92111 3.92493 3.94144 3.95155 4.99644 5.00731 5.01112 5.02148 5.02275 5.02800 5.05681 5.34663 5.37856 5.40317 5.43811 5.44383 5.46749 5.47995 5.64632 5.65788 5.66921 5.67614 5.68369 5.70146 5.74588 49.86979 49.88142 49.90360 49.90811 49.93409 49.93688 49.96838 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 O H H H O H O H H H O H O H H O H H O H H -0.724266 0.403730 0.313047 0.309874 -0.699696 0.395901 -0.760626 0.349968 0.309558 0.417309 -0.728132 0.406359 -0.721069 0.345115 0.377612 -0.761698 0.407697 0.351488 -0.762008 0.382413 0.387423 -0.00000 2.36949440e+00 1.42287398e+00 -3.62988430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0227 3.6166 -0.9226 7.0854 -53.5628 -40.7820 -49.0682 2.4725 -8.6571 10.3715 -5.7585 7.0223 -1.2638 2.4725 -8.6571 10.3715 27.0446 -14.0288 8.4788 24.8966 38.4797 -4.0817 27.3726 21.2698 -17.4655 -2.6862 -971.1562 -465.2248 -449.8867 -14.1597 -64.1102 24.9615 52.6122 -20.6616 49.4701 -223.7621 -198.0239 -117.6679 31.3138 -11.3915 8.0624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.361355 4.354E-9 1.091E-5 0.3224739,-9.3493381,9.0268642,-5.1446948,2.6407732,-3.0917051 C01 [X(H14O7)] -2.7324676 0.1967972 0.5154865 -0.000004592 0.000004849 0.000007032 0.000008995 -0.000002334 0.000001566 -0.000001968 0.000003314 0.000004135 -0.000001298 0.000009861 0.000002506 -0.000011176 -0.000000059 -0.000010289 0.000007556 -0.000007306 -0.000014937 0.000007612 0.000001023 0.000009338 -0.000004688 0.000009955 -0.000005776 -0.000001517 -0.000006144 0.000005413 0.000000674 0.000002767 -0.000004589 0.000009697 0.000002482 -0.000004679 0.000001229 0.000009971 0.000008246 -0.000015384 0.000040691 0.000017495 0.000023200 -0.000023627 -0.000002649 -0.000017699 -0.000028607 -0.000019977 -0.000007056 -0.000014906 -0.000005106 0.000012144 0.000001579 0.000000329 -0.000000430 -0.000000845 0.000004779 -0.000000694 0.000003993 0.000019764 -0.000003840 -0.000007996 -0.000011529 -0.000000764 0.000001339 -0.000001074 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1453,2.0679,-.6446;-.3389,1.9636,-.0839;-1.8214,2.4235,-.0548;2.1868,1.0591,-2.2643;-2.0554,-1.3662,1.4187;-2.0264,-1.0977,.4741;-1.6537,-.5494,-1.1933;-2.2813,-.6597,-1.9178;-2.638,-.7252,1.8445;-1.5343,.4238,-1.0699;2.5228,.6269,-1.4695;1.9723,-.1843,-1.3658;.9469,-1.561,-.8856;.9707,-1.4479,.0846;.0428,-1.2692,-1.1195;.6094,-.8834,1.8474;-.3578,-1.0714,1.8319;.957,-1.2957,2.6473;1.1667,1.6509,.779;1.7175,1.3936,.0105;.9913,.8043,1.2373; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF49 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1453,2.0679,-.6446;-.3389,1.9636,-.0839;-1.8214,2.4235,-.0548;2.1868,1.0591,-2.2643;-2.0554,-1.3662,1.4187;-2.0264,-1.0977,.4741;-1.6537,-.5494,-1.1933;-2.2813,-.6597,-1.9178;-2.638,-.7252,1.8445;-1.5343,.4238,-1.0699;2.5228,.6269,-1.4695;1.9723,-.1843,-1.3658;.9469,-1.561,-.8856;.9707,-1.4479,.0846;.0428,-1.2692,-1.1195;.6094,-.8834,1.8474;-.3578,-1.0714,1.8319;.957,-1.2957,2.6473;1.1667,1.6509,.779;1.7175,1.3936,.0105;.9913,.8043,1.2373; Optimization 7H2O-solo/ CONF49 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF49/opt-b3lyp.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 1 1 1 2 4 5 5 5 6 7 7 7 11 11 12 13 13 14 16 16 16 19 19 2 3 10 19 11 6 9 17 7 8 10 15 12 20 13 14 15 16 17 18 21 20 21 0.9877 0.9651 1.7422 1.7634 0.9651 0.9824 0.9652 1.7719 1.7944 0.9649 0.9882 1.8443 0.9858 1.8511 1.7825 0.977 0.9784 1.8859 0.9854 0.9647 1.8348 0.9799 0.9785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 6 8 8 10 4 4 12 12 12 14 13 7 14 14 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 15 16 16 16 16 16 16 19 19 19 3 10 10 9 17 17 8 10 15 10 15 15 12 20 20 14 15 15 16 13 17 18 21 18 21 21 20 21 21 105.3072 102.7794 109.9077 105.0964 98.6511 111.4044 121.8519 102.1198 91.985 106.5558 125.7129 105.5574 105.1122 108.7546 90.7935 99.4465 103.6959 103.0277 163.3631 167.4052 96.6736 125.319 85.6799 106.57 111.9973 126.4247 98.2014 103.2729 103.9415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 1 11 5 11 16 1 5 1 11 5 11 16 2 6 10 12 17 20 21 2 6 10 12 17 20 21 19 7 7 13 16 19 19 19 7 7 13 16 19 19 4 14 9 1 1 7 7 4 14 9 1 1 7 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.2358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.172 175.0074 175.8233 171.5353 169.5609 172.68 183.0609 183.9301 188.0864 188.9899 189.4649 175.4541 184.5303 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 3 3 10 10 9 9 9 17 17 17 6 6 6 9 9 9 6 8 10 4 4 20 20 4 4 12 12 12 15 12 14 13 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 16 16 16 16 16 16 7 7 7 7 7 7 19 19 19 19 7 7 7 7 7 7 16 16 16 16 16 16 15 15 15 13 13 13 13 19 19 19 19 14 14 15 15 16 16 16 19 19 19 19 19 19 6 8 15 6 8 15 20 21 20 21 8 10 15 8 10 15 14 18 21 14 18 21 13 13 13 14 15 14 15 2 21 2 21 16 16 7 7 17 18 21 2 20 2 20 2 20 64.8833 -165.4605 -28.8409 -45.4415 84.2147 -139.1657 -174.5676 79.584 70.1897 -35.6587 -77.7428 41.9261 147.5597 169.0444 -71.2867 34.3469 -34.5224 -163.3245 50.6899 -143.0195 88.1784 -57.8072 -44.5844 -177.0582 58.5786 -142.027 -36.9827 -33.9287 71.1156 30.9677 135.1752 -73.9663 30.2412 84.6357 -21.9149 -86.1775 17.1067 52.5393 168.3121 -59.1365 77.0489 -23.2481 -17.3871 -117.6841 -152.4711 107.2319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00029 0.00035 0.00067 0.00096 0.00131 0.00173 0.00231 0.00303 0.00338 0.00363 0.00423 0.00560 0.00609 0.00665 0.00702 0.00787 0.00821 0.00915 0.00938 0.00986 0.01064 0.01137 0.01198 0.01271 0.01308 0.01348 0.01489 0.01556 0.01582 0.01633 0.01732 0.01758 0.01889 0.02054 0.02197 0.04877 0.04936 0.05114 0.05336 0.05398 0.05834 0.06356 0.40732 0.41805 0.42124 0.43020 0.43281 0.44623 0.45573 0.46473 0.46877 0.52660 0.52702 0.52719 0.52799 0.52841 Angle between quadratic step and forces= 77.71 degrees. 1 2 3 0.00127586 0.00000282 0.00000000 0.00000515 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.86643 1.82374 3.29231 3.33228 1.82378 1.85655 1.82390 3.34841 3.39094 1.82332 1.86747 3.48525 1.86295 3.49806 3.36850 1.84630 1.84899 3.56386 1.86220 1.82309 3.46729 1.85173 1.84913 1.83796 1.79384 1.91825 1.83428 1.72179 1.94437 2.12672 1.78233 1.60544 1.85975 2.19410 1.84232 1.83455 1.89813 1.58464 1.73567 1.80984 1.79817 2.85122 2.92177 1.68727 2.18723 1.49540 1.86000 1.95472 2.20653 1.71394 1.80245 1.81412 3.04099 2.97006 3.05446 3.06870 2.99386 2.95940 3.01383 3.19502 3.21019 3.28273 3.29850 3.30679 3.06225 3.22066 1.13243 -2.88783 -0.50337 -0.79310 1.46982 -2.42890 -3.04678 1.38900 1.22504 -0.62236 -1.35687 0.73175 2.57540 2.95038 -1.24419 0.59947 -0.60253 -2.85055 0.88471 -2.49616 1.53900 -1.00893 -0.77814 -3.09025 1.02239 -2.47884 -0.64547 -0.59217 1.24120 0.54049 2.35925 -1.29096 0.52781 1.47717 -0.38249 -1.50408 0.29857 0.91698 2.93760 -1.03213 1.34476 -0.40576 -0.30346 -2.05398 -2.66112 1.87155 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -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 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0.00003 0.00003 0.00005 -0.00017 0.00031 0.00009 -0.00001 0.00011 -0.00033 0.00085 -0.00108 -0.00005 0.00036 0.00044 0.00000 -0.00085 -0.00049 0.00075 0.00052 0.00044 -0.00184 0.00047 -0.00026 0.00399 0.00018 -0.00009 -0.00049 -0.00255 -0.00088 0.00005 0.00002 -0.00018 0.00034 0.00014 0.00046 0.00046 0.00018 0.00083 0.00010 -0.00002 -0.00014 -0.00023 0.00047 0.00044 0.00005 -0.00090 -0.00079 -0.00006 -0.00102 -0.00091 -0.00018 0.00075 0.00098 0.00045 0.00068 0.00080 0.00124 0.00153 0.00060 0.00104 0.00133 -0.00110 -0.00544 -0.00105 -0.00130 -0.00564 -0.00125 -0.01044 -0.00914 -0.00983 0.00042 0.00123 -0.00056 0.00026 -0.00110 -0.00117 -0.00095 -0.00102 -0.00249 -0.00336 0.00991 0.01100 0.00193 0.00348 0.00240 0.00005 0.00084 0.00017 0.00096 0.00450 0.00528 0.00001 0.00000 0.00011 0.00005 0.00001 0.00004 -0.00000 0.00065 -0.00071 0.00001 0.00000 -0.00024 -0.00001 -0.00001 0.00020 -0.00011 0.00001 0.00150 -0.00005 0.00001 0.00003 0.00003 0.00003 0.00005 -0.00017 0.00031 0.00009 -0.00001 0.00011 -0.00033 0.00085 -0.00108 -0.00005 0.00036 0.00044 0.00001 -0.00086 -0.00049 0.00075 0.00052 0.00043 -0.00184 0.00046 -0.00026 0.00399 0.00018 -0.00009 -0.00049 -0.00255 -0.00088 0.00005 0.00002 -0.00018 0.00034 0.00014 0.00046 0.00046 0.00018 0.00083 0.00010 -0.00002 -0.00014 -0.00023 0.00047 0.00044 0.00005 -0.00090 -0.00079 -0.00006 -0.00102 -0.00091 -0.00018 0.00075 0.00098 0.00045 0.00068 0.00080 0.00124 0.00153 0.00060 0.00104 0.00133 -0.00110 -0.00544 -0.00105 -0.00130 -0.00564 -0.00125 -0.01044 -0.00914 -0.00983 0.00042 0.00123 -0.00056 0.00025 -0.00110 -0.00117 -0.00095 -0.00102 -0.00249 -0.00336 0.00991 0.01100 0.00193 0.00348 0.00240 0.00005 0.00084 0.00017 0.00096 0.00450 0.00528 1.86644 1.82374 3.29243 3.33233 1.82379 1.85658 1.82390 3.34906 3.39023 1.82333 1.86747 3.48500 1.86294 3.49805 3.36870 1.84619 1.84901 3.56536 1.86214 1.82310 3.46732 1.85176 1.84916 1.83801 1.79367 1.91856 1.83437 1.72178 1.94448 2.12639 1.78317 1.60436 1.85970 2.19446 1.84277 1.83456 1.89727 1.58416 1.73642 1.81035 1.79861 2.84938 2.92223 1.68701 2.19122 1.49558 1.85990 1.95423 2.20397 1.71306 1.80250 1.81414 3.04080 2.97040 3.05460 3.06915 2.99432 2.95957 3.01466 3.19512 3.21016 3.28259 3.29826 3.30726 3.06269 3.22071 1.13153 -2.88862 -0.50343 -0.79412 1.46891 -2.42908 -3.04603 1.38998 1.22549 -0.62169 -1.35607 0.73299 2.57693 2.95098 -1.24315 0.60079 -0.60362 -2.85599 0.88366 -2.49746 1.53336 -1.01018 -0.78858 -3.09939 1.01256 -2.47842 -0.64424 -0.59273 1.24146 0.53939 2.35808 -1.29190 0.52679 1.47469 -0.38585 -1.49417 0.30957 0.91891 2.94108 -1.02973 1.34481 -0.40492 -0.30329 -2.05302 -2.65663 1.87683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.005527 0.001277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.344521e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.6135313077 21 21 21 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=141 Grimme-D3(BJ) -0.0183242623 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987672 0.000000 0.965080 1.552464 0.000000 3.839848 3.457117 4.775931 0.000000 4.108389 4.036371 4.072863 6.119096 0.000000 3.471158 3.539878 3.566616 5.468253 0.982443 0.000000 2.722106 3.045420 3.187872 4.299235 2.766094 1.794408 0.000000 3.217354 3.744017 3.631590 4.799764 3.417987 2.445037 0.964858 0.000000 4.028055 4.029210 3.766797 6.583675 0.965169 1.546177 3.198124 3.779744 0.000000 1.742218 2.184507 2.260916 3.959367 3.109488 2.222859 0.988222 1.565544 3.321451 0.000000 4.026425 3.449064 4.909309 0.965104 5.768390 5.238984 4.347725 4.993511 6.280481 4.081742 0.000000 3.913148 3.405730 4.786680 1.548995 5.037198 4.495496 3.648411 4.315517 5.643922 3.571226 0.985832 0.000000 4.195817 3.836573 4.922447 3.209873 3.789677 3.302118 2.807333 3.506995 4.582937 3.182727 2.758882 1.782534 0.000000 4.167812 3.658200 4.775320 3.644376 3.308175 3.042538 3.054142 3.899525 4.079498 3.333338 3.021447 2.168797 0.977022 0.000000 3.573998 3.416031 4.271409 3.365727 3.294629 2.617376 1.844313 2.531781 4.033344 2.314243 3.141338 2.227260 0.978446 1.530660 0.000000 4.242588 3.568628 4.523637 4.813277 2.741957 2.979825 3.805135 4.752153 3.251286 3.848997 4.116278 3.559636 2.835863 1.885911 3.045083 0.000000 4.075382 3.589202 4.232803 5.271904 1.771904 2.151401 3.332226 4.234346 2.306394 3.469897 4.699059 4.054847 3.053935 2.227036 2.985042 0.985432 0.000000 5.154662 4.445498 5.371586 5.584049 3.254168 3.696364 4.703559 5.633110 3.727530 4.793859 4.805843 4.286187 3.542884 2.567310 3.876337 0.964736 1.563341 0.000000 2.747021 1.763365 3.197074 3.263832 4.460333 4.224188 4.084838 4.949774 4.610561 3.495647 2.818356 2.935531 3.624301 3.181731 3.659847 2.806208 3.292989 3.495263 0.000000 3.013208 2.136032 3.686300 2.346647 4.882071 4.520851 4.072936 4.891219 5.179123 3.561101 1.851094 2.109255 3.182205 2.938963 3.342421 3.128410 3.701447 3.842341 0.979893 0.000000 3.115048 2.204372 3.493276 3.708838 3.745257 3.647852 3.838811 4.775774 3.985010 3.441890 3.115057 2.952309 3.178596 2.530193 3.279304 1.834812 2.385811 2.529687 0.978516 1.542632 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1443,2.3473,-.6901;-.5511,1.5556,-1.1182;.4916,2.6856,-1.3324;-3.0942,.5667,1.0046;2.8248,-.4448,-.1727;2.3271,.1714,.4085;1.1525,1.1286,1.3697;1.4382,1.7532,2.0474;3.2021,.112,-.8649;.6968,1.6594,.6717;-2.8869,-.2937,.6196;-2.056,-.5813,1.0654;-.4539,-1.1634,1.5867;-.1486,-1.564,.7495;.0808,-.3463,1.6481;.5906,-1.8221,-.9662;1.4605,-1.3978,-.7811;.7819,-2.678,-1.3681;-1.3321,.0856,-1.7002;-1.974,-.0305,-.9691;-.6598,-.6061,-1.5359; 1.3232713 0.9623458 0.8769056 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= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361354996986 -535.361354997 1 5.335128023456e+02 -2.046974541856e+03 5.874965890351e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 28441 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D+01 1.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 9.63D-01 1.29D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.05D-02 1.77D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D-05 6.85D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.85D-08 2.52D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.09D-11 7.67D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.58D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.613 0.011 75.904 -0.253 1.300 74.805 71.301 0.076 71.349 -0.770 1.973 69.570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2318.800S Mon Apr 24 15:42:04 2023 -19.12959 -19.12827 -19.12560 -19.12378 -19.12073 -19.11500 -19.11383 -1.02797 -1.01812 -1.01542 -1.01048 -1.00545 -0.99683 -0.99260 -0.54481 -0.54006 -0.53121 -0.53003 -0.52949 -0.52149 -0.51837 -0.43821 -0.42565 -0.40967 -0.39797 -0.39476 -0.38821 -0.37102 -0.33023 -0.32807 -0.32530 -0.32361 -0.32197 -0.31554 -0.31404 0.00675 0.04540 0.05025 0.06182 0.07916 0.09706 0.10284 0.11354 0.11747 0.13801 0.14393 0.15148 0.15420 0.15665 0.16331 0.17048 0.18003 0.18846 0.20093 0.20856 0.21237 0.21464 0.22751 0.23029 0.23571 0.24961 0.25191 0.26595 0.26841 0.27494 0.27724 0.28221 0.28663 0.29187 0.30775 0.32947 0.36160 0.40667 0.42308 0.44355 0.46061 0.49145 0.50433 0.52423 0.52802 0.54205 0.54430 0.56121 0.57456 0.58660 0.59440 0.60761 0.63391 0.63904 0.64993 0.66121 0.92199 0.93593 0.95298 0.97415 0.97536 0.99669 1.00971 1.01885 1.02514 1.03429 1.04222 1.04805 1.06679 1.07167 1.08252 1.08994 1.09140 1.09305 1.10672 1.11143 1.12246 1.23133 1.23339 1.24265 1.25584 1.27812 1.28010 1.30446 1.30968 1.33971 1.34693 1.36388 1.39057 1.39256 1.40744 1.42037 1.44226 1.46996 1.47828 1.49043 1.52202 1.55797 1.58117 1.58942 1.60377 1.61870 1.65193 1.66394 1.70181 1.70397 1.71615 1.75715 1.77435 1.79484 1.81338 1.84625 2.01272 2.03298 2.03416 2.05317 2.06587 2.18272 2.24297 2.29076 2.31415 2.32385 2.35640 2.36115 2.40637 2.44364 2.52131 2.55412 2.58481 2.59674 2.60098 2.66900 2.69607 2.70720 2.72467 2.72929 2.76386 2.78467 2.80896 2.85683 3.06837 3.07335 3.08371 3.09201 3.09584 3.11786 3.12005 3.13062 3.14722 3.15886 3.16798 3.17542 3.18141 3.18766 3.30005 3.30456 3.31289 3.31892 3.33275 3.36000 3.38531 3.68045 3.69844 3.71133 3.71500 3.72766 3.73947 3.74845 3.89600 3.90170 3.91532 3.92111 3.92493 3.94144 3.95155 4.99644 5.00731 5.01112 5.02148 5.02275 5.02800 5.05681 5.34663 5.37856 5.40317 5.43811 5.44383 5.46749 5.47995 5.64632 5.65788 5.66921 5.67614 5.68369 5.70146 5.74588 49.86979 49.88142 49.90360 49.90811 49.93409 49.93688 49.96838 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 O H H H O H O H H H O H O H H O H H O H H -0.724266 0.403730 0.313047 0.309874 -0.699696 0.395901 -0.760626 0.349968 0.309558 0.417309 -0.728132 0.406359 -0.721069 0.345115 0.377612 -0.761698 0.407697 0.351488 -0.762008 0.382413 0.387423 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.007489 0.005763 0.006650 -0.011898 0.001658 -0.002513 0.007829 0.00000 2.36949436e+00 1.42287394e+00 -3.62988198e-01 7.76133611e+01 1.10409719e-02 7.59041049e+01 -2.52873526e-01 1.30043451e+00 7.48048473e+01 -21.8939 -5.7488 -0.0012 0.0003 0.0006 13.8932 31.9255 45.1871 45.6983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2726 45.0266 45.6805 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1453,2.0679,-.6446;-.3389,1.9636,-.0839;-1.8214,2.4235,-.0548;2.1868,1.0591,-2.2643;-2.0554,-1.3662,1.4187;-2.0264,-1.0977,.4741;-1.6537,-.5494,-1.1933;-2.2813,-.6597,-1.9178;-2.638,-.7252,1.8445;-1.5343,.4238,-1.0699;2.5228,.6269,-1.4695;1.9723,-.1843,-1.3658;.9469,-1.561,-.8856;.9707,-1.4479,.0846;.0428,-1.2692,-1.1195;.6094,-.8834,1.8474;-.3578,-1.0714,1.8319;.957,-1.2957,2.6473;1.1667,1.6509,.779;1.7175,1.3936,.0105;.9913,.8043,1.2373; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1453,2.0679,-.6446;-.3389,1.9636,-.0839;-1.8214,2.4235,-.0548;2.1868,1.0591,-2.2643;-2.0554,-1.3662,1.4187;-2.0264,-1.0977,.4741;-1.6537,-.5494,-1.1933;-2.2813,-.6597,-1.9178;-2.638,-.7252,1.8445;-1.5343,.4238,-1.0699;2.5228,.6269,-1.4695;1.9723,-.1843,-1.3658;.9469,-1.561,-.8856;.9707,-1.4479,.0846;.0428,-1.2692,-1.1195;.6094,-.8834,1.8474;-.3578,-1.0714,1.8319;.957,-1.2957,2.6473;1.1667,1.6509,.779;1.7175,1.3936,.0105;.9913,.8043,1.2373; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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 7H2O-solo/ CONF49 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 245 A 238 A 238 364 245 35 35 390.6135313077 21 21 21 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=141 Grimme-D3(BJ) -0.0183242623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987672 0.000000 0.965080 1.552464 0.000000 3.839848 3.457117 4.775931 0.000000 4.108389 4.036371 4.072863 6.119096 0.000000 3.471158 3.539878 3.566616 5.468253 0.982443 0.000000 2.722106 3.045420 3.187872 4.299235 2.766094 1.794408 0.000000 3.217354 3.744017 3.631590 4.799764 3.417987 2.445037 0.964858 0.000000 4.028055 4.029210 3.766797 6.583675 0.965169 1.546177 3.198124 3.779744 0.000000 1.742218 2.184507 2.260916 3.959367 3.109488 2.222859 0.988222 1.565544 3.321451 0.000000 4.026425 3.449064 4.909309 0.965104 5.768390 5.238984 4.347725 4.993511 6.280481 4.081742 0.000000 3.913148 3.405730 4.786680 1.548995 5.037198 4.495496 3.648411 4.315517 5.643922 3.571226 0.985832 0.000000 4.195817 3.836573 4.922447 3.209873 3.789677 3.302118 2.807333 3.506995 4.582937 3.182727 2.758882 1.782534 0.000000 4.167812 3.658200 4.775320 3.644376 3.308175 3.042538 3.054142 3.899525 4.079498 3.333338 3.021447 2.168797 0.977022 0.000000 3.573998 3.416031 4.271409 3.365727 3.294629 2.617376 1.844313 2.531781 4.033344 2.314243 3.141338 2.227260 0.978446 1.530660 0.000000 4.242588 3.568628 4.523637 4.813277 2.741957 2.979825 3.805135 4.752153 3.251286 3.848997 4.116278 3.559636 2.835863 1.885911 3.045083 0.000000 4.075382 3.589202 4.232803 5.271904 1.771904 2.151401 3.332226 4.234346 2.306394 3.469897 4.699059 4.054847 3.053935 2.227036 2.985042 0.985432 0.000000 5.154662 4.445498 5.371586 5.584049 3.254168 3.696364 4.703559 5.633110 3.727530 4.793859 4.805843 4.286187 3.542884 2.567310 3.876337 0.964736 1.563341 0.000000 2.747021 1.763365 3.197074 3.263832 4.460333 4.224188 4.084838 4.949774 4.610561 3.495647 2.818356 2.935531 3.624301 3.181731 3.659847 2.806208 3.292989 3.495263 0.000000 3.013208 2.136032 3.686300 2.346647 4.882071 4.520851 4.072936 4.891219 5.179123 3.561101 1.851094 2.109255 3.182205 2.938963 3.342421 3.128410 3.701447 3.842341 0.979893 0.000000 3.115048 2.204372 3.493276 3.708838 3.745257 3.647852 3.838811 4.775774 3.985010 3.441890 3.115057 2.952309 3.178596 2.530193 3.279304 1.834812 2.385811 2.529687 0.978516 1.542632 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1443,2.3473,-.6901;-.5511,1.5556,-1.1182;.4916,2.6856,-1.3324;-3.0942,.5667,1.0046;2.8248,-.4448,-.1727;2.3271,.1714,.4085;1.1525,1.1286,1.3697;1.4382,1.7532,2.0474;3.2021,.112,-.8649;.6968,1.6594,.6717;-2.8869,-.2937,.6196;-2.056,-.5813,1.0654;-.4539,-1.1634,1.5867;-.1486,-1.564,.7495;.0808,-.3463,1.6481;.5906,-1.8221,-.9662;1.4605,-1.3978,-.7811;.7819,-2.678,-1.3681;-1.3321,.0856,-1.7002;-1.974,-.0305,-.9691;-.6598,-.6061,-1.5359; 1.3232713 0.9623458 0.8769056 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= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361354996987 -535.361354997 1 5.335128038744e+02 -2.046974542283e+03 5.874965879328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT54.300S Mon Apr 24 15:42:11 2023 -19.12959 -19.12827 -19.12560 -19.12378 -19.12073 -19.11500 -19.11383 -1.02797 -1.01812 -1.01542 -1.01048 -1.00545 -0.99683 -0.99260 -0.54481 -0.54006 -0.53121 -0.53003 -0.52949 -0.52149 -0.51837 -0.43821 -0.42565 -0.40967 -0.39797 -0.39476 -0.38821 -0.37102 -0.33023 -0.32807 -0.32530 -0.32361 -0.32197 -0.31554 -0.31404 0.00675 0.04540 0.05025 0.06182 0.07916 0.09706 0.10284 0.11354 0.11747 0.13801 0.14393 0.15148 0.15420 0.15665 0.16331 0.17048 0.18003 0.18846 0.20093 0.20856 0.21237 0.21464 0.22751 0.23029 0.23571 0.24961 0.25191 0.26595 0.26841 0.27494 0.27724 0.28221 0.28663 0.29187 0.30775 0.32947 0.36160 0.40667 0.42308 0.44355 0.46061 0.49145 0.50433 0.52423 0.52802 0.54205 0.54430 0.56121 0.57456 0.58660 0.59440 0.60761 0.63391 0.63904 0.64993 0.66121 0.92199 0.93593 0.95298 0.97415 0.97536 0.99669 1.00971 1.01885 1.02514 1.03429 1.04222 1.04805 1.06679 1.07167 1.08252 1.08994 1.09140 1.09305 1.10672 1.11143 1.12246 1.23133 1.23339 1.24265 1.25584 1.27812 1.28010 1.30446 1.30968 1.33971 1.34693 1.36388 1.39057 1.39256 1.40744 1.42037 1.44226 1.46996 1.47828 1.49043 1.52202 1.55797 1.58117 1.58942 1.60377 1.61870 1.65193 1.66394 1.70181 1.70397 1.71615 1.75715 1.77435 1.79484 1.81338 1.84625 2.01272 2.03298 2.03416 2.05317 2.06587 2.18272 2.24297 2.29076 2.31415 2.32385 2.35640 2.36115 2.40637 2.44364 2.52131 2.55412 2.58481 2.59674 2.60098 2.66900 2.69607 2.70720 2.72467 2.72929 2.76386 2.78467 2.80896 2.85683 3.06837 3.07335 3.08371 3.09201 3.09584 3.11786 3.12005 3.13062 3.14722 3.15886 3.16798 3.17542 3.18141 3.18766 3.30005 3.30456 3.31289 3.31892 3.33275 3.36000 3.38531 3.68045 3.69844 3.71133 3.71500 3.72766 3.73947 3.74845 3.89600 3.90170 3.91532 3.92111 3.92493 3.94144 3.95155 4.99644 5.00731 5.01112 5.02148 5.02275 5.02800 5.05681 5.34663 5.37856 5.40317 5.43811 5.44383 5.46749 5.47995 5.64632 5.65788 5.66921 5.67614 5.68369 5.70146 5.74588 49.86979 49.88142 49.90360 49.90811 49.93409 49.93688 49.96838 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 O H H H O H O H H H O H O H H O H H O H H -0.724266 0.403730 0.313048 0.309874 -0.699696 0.395901 -0.760626 0.349968 0.309558 0.417309 -0.728132 0.406359 -0.721069 0.345115 0.377612 -0.761698 0.407697 0.351488 -0.762008 0.382413 0.387423 -0.00000 6.0227 3.6166 -0.9226 7.0854 -53.5628 -40.7820 -49.0682 2.4725 -8.6571 10.3715 -5.7585 7.0223 -1.2638 2.4725 -8.6571 10.3715 27.0446 -14.0288 8.4788 24.8966 38.4797 -4.0817 27.3726 21.2698 -17.4655 -2.6862 -971.1562 -465.2247 -449.8867 -14.1597 -64.1102 24.9615 52.6122 -20.6616 49.4701 -223.7621 -198.0239 -117.6678 31.3138 -11.3915 8.0624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.361355 RMSD=1.012e-09 Dipole=-2.7324676,0.1967972,0.5154866 Quadrupole=0.322474,-9.3493379,9.0268639,-5.1446945,2.6407732,-3.0917048 PG=C01 [X(H14O7)] 0 -1.1453360338 2.0679373737 -0.6445778141 0 -0.3389346602 1.9636451076 -0.0839215125 0 -1.8214330661 2.4235305648 -0.0548109791 0 2.1867974268 1.0590895482 -2.2643143675 0 -2.0554461327 -1.3662228823 1.4186960932 0 -2.0264111917 -1.0976872163 0.4741114382 0 -1.6536738861 -0.549377723 -1.1933185051 0 -2.2812601316 -0.6596740983 -1.9178335314 0 -2.6380258704 -0.7252290019 1.8444640695 0 -1.5342729793 0.4238089246 -1.0698934497 0 2.5227822356 0.6269145591 -1.4694781847 0 1.9723280652 -0.1843306989 -1.3658191966 0 0.9468992183 -1.5610231703 -0.8855672771 0 0.9706939502 -1.4479380891 0.0845964579 0 0.0427778523 -1.2691666126 -1.1195346496 0 0.609408456 -0.8834194167 1.847393407 0 -0.3577976031 -1.0714290637 1.831891572 0 0.9570346836 -1.2956598692 2.6473498072 0 1.1667209166 1.6508967543 0.7790076681 0 1.7174635587 1.3936005811 0.0104556757 0 0.9913179596 0.8043260299 1.2373141216 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1453,2.0679,-.6446;-.3389,1.9636,-.0839;-1.8214,2.4235,-.0548;2.1868,1.0591,-2.2643;-2.0554,-1.3662,1.4187;-2.0264,-1.0977,.4741;-1.6537,-.5494,-1.1933;-2.2813,-.6597,-1.9178;-2.638,-.7252,1.8445;-1.5343,.4238,-1.0699;2.5228,.6269,-1.4695;1.9723,-.1843,-1.3658;.9469,-1.561,-.8856;.9707,-1.4479,.0846;.0428,-1.2692,-1.1195;.6094,-.8834,1.8474;-.3578,-1.0714,1.8319;.957,-1.2957,2.6473;1.1667,1.6509,.779;1.7175,1.3936,.0105;.9913,.8043,1.2373; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF49 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 245 A 238 A 238 364 245 35 35 390.6135313077 21 21 21 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=141 Grimme-D3(BJ) -0.0183242623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987672 0.000000 0.965080 1.552464 0.000000 3.839848 3.457117 4.775931 0.000000 4.108389 4.036371 4.072863 6.119096 0.000000 3.471158 3.539878 3.566616 5.468253 0.982443 0.000000 2.722106 3.045420 3.187872 4.299235 2.766094 1.794408 0.000000 3.217354 3.744017 3.631590 4.799764 3.417987 2.445037 0.964858 0.000000 4.028055 4.029210 3.766797 6.583675 0.965169 1.546177 3.198124 3.779744 0.000000 1.742218 2.184507 2.260916 3.959367 3.109488 2.222859 0.988222 1.565544 3.321451 0.000000 4.026425 3.449064 4.909309 0.965104 5.768390 5.238984 4.347725 4.993511 6.280481 4.081742 0.000000 3.913148 3.405730 4.786680 1.548995 5.037198 4.495496 3.648411 4.315517 5.643922 3.571226 0.985832 0.000000 4.195817 3.836573 4.922447 3.209873 3.789677 3.302118 2.807333 3.506995 4.582937 3.182727 2.758882 1.782534 0.000000 4.167812 3.658200 4.775320 3.644376 3.308175 3.042538 3.054142 3.899525 4.079498 3.333338 3.021447 2.168797 0.977022 0.000000 3.573998 3.416031 4.271409 3.365727 3.294629 2.617376 1.844313 2.531781 4.033344 2.314243 3.141338 2.227260 0.978446 1.530660 0.000000 4.242588 3.568628 4.523637 4.813277 2.741957 2.979825 3.805135 4.752153 3.251286 3.848997 4.116278 3.559636 2.835863 1.885911 3.045083 0.000000 4.075382 3.589202 4.232803 5.271904 1.771904 2.151401 3.332226 4.234346 2.306394 3.469897 4.699059 4.054847 3.053935 2.227036 2.985042 0.985432 0.000000 5.154662 4.445498 5.371586 5.584049 3.254168 3.696364 4.703559 5.633110 3.727530 4.793859 4.805843 4.286187 3.542884 2.567310 3.876337 0.964736 1.563341 0.000000 2.747021 1.763365 3.197074 3.263832 4.460333 4.224188 4.084838 4.949774 4.610561 3.495647 2.818356 2.935531 3.624301 3.181731 3.659847 2.806208 3.292989 3.495263 0.000000 3.013208 2.136032 3.686300 2.346647 4.882071 4.520851 4.072936 4.891219 5.179123 3.561101 1.851094 2.109255 3.182205 2.938963 3.342421 3.128410 3.701447 3.842341 0.979893 0.000000 3.115048 2.204372 3.493276 3.708838 3.745257 3.647852 3.838811 4.775774 3.985010 3.441890 3.115057 2.952309 3.178596 2.530193 3.279304 1.834812 2.385811 2.529687 0.978516 1.542632 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1443,2.3473,-.6901;-.5511,1.5556,-1.1182;.4916,2.6856,-1.3324;-3.0942,.5667,1.0046;2.8248,-.4448,-.1727;2.3271,.1714,.4085;1.1525,1.1286,1.3697;1.4382,1.7532,2.0474;3.2021,.112,-.8649;.6968,1.6594,.6717;-2.8869,-.2937,.6196;-2.056,-.5813,1.0654;-.4539,-1.1634,1.5867;-.1486,-1.564,.7495;.0808,-.3463,1.6481;.5906,-1.8221,-.9662;1.4605,-1.3978,-.7811;.7819,-2.678,-1.3681;-1.3321,.0856,-1.7002;-1.974,-.0305,-.9691;-.6598,-.6061,-1.5359; 1.3232713 0.9623458 0.8769056 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= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361354996987 -535.361354997 1 5.335128038744e+02 -2.046974542283e+03 5.874965879328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.8494 157.95 0.0305 0.000 35 36 0.68263 35 37 0.11601 -535.072895250 2 Singlet-A 7.8745 157.45 0.0376 0.000 34 36 0.69035 3 Singlet-A 8.0084 154.82 0.0473 0.000 32 36 0.50132 33 36 0.43825 4 Singlet-A 8.0416 154.18 0.0164 0.000 31 36 0.20300 32 36 -0.45673 33 36 0.45942 5 Singlet-A 8.0854 153.34 0.0938 0.000 30 36 0.14491 31 36 0.62396 31 37 -0.10539 33 36 -0.19924 33 37 -0.11426 6 Singlet-A 8.1537 152.06 0.1062 0.000 29 36 -0.26605 29 38 0.11225 30 36 0.61440 31 36 -0.13813 7 Singlet-A 8.2233 150.77 0.1722 0.000 29 36 0.61949 30 36 0.25826 30 38 0.11390 8 Singlet-A 8.8619 139.91 0.0264 0.000 33 36 0.14064 33 37 -0.21100 35 36 -0.14630 35 37 0.60842 35 40 0.10286 9 Singlet-A 9.0162 137.51 0.0297 0.000 34 37 0.68390 10 Singlet-A 9.1124 136.06 0.0151 0.000 31 37 -0.11256 32 37 -0.12153 33 36 -0.10177 33 37 0.52007 34 38 0.22947 35 37 0.24653 35 38 0.17578 11 Singlet-A 9.1245 135.88 0.0096 0.000 28 36 -0.10489 30 38 -0.11268 33 37 -0.23126 33 38 0.23212 35 37 -0.10302 35 38 0.53885 12 Singlet-A 9.1383 135.68 0.0072 0.000 30 38 -0.11330 31 38 0.11450 33 37 -0.15913 34 38 0.56793 35 38 -0.22352 13 Singlet-A 9.1853 134.98 0.0004 0.000 28 36 0.10958 29 38 0.10432 30 38 0.26157 31 36 0.12988 31 37 0.36974 31 38 -0.19633 32 37 0.17815 33 38 -0.17904 34 38 0.23379 35 38 0.20414 14 Singlet-A 9.2127 134.58 0.0234 0.000 28 36 0.11858 29 37 0.12132 29 38 -0.12424 30 36 0.10642 30 37 0.17662 30 38 -0.22682 31 37 0.32931 31 38 0.11494 31 40 -0.18296 32 37 0.24190 32 38 0.12535 33 37 0.13305 33 38 0.20806 34 38 -0.10944 35 38 -0.10846 15 Singlet-A 9.2514 134.02 0.0079 0.000 29 39 -0.11481 30 38 0.12982 31 37 -0.19819 31 38 -0.16041 32 37 0.27139 32 38 0.43567 32 39 -0.16471 34 38 0.12229 35 38 -0.16386 16 Singlet-A 9.3013 133.30 0.0091 0.000 29 38 -0.18573 31 37 -0.23897 32 37 0.42419 32 38 -0.17911 32 39 0.19755 33 39 0.12407 35 39 0.23160 17 Singlet-A 9.3216 133.01 0.0365 0.000 28 36 -0.22953 29 38 0.26690 30 38 -0.23665 32 37 0.32642 32 38 -0.24215 32 39 -0.16112 33 38 -0.10570 35 39 -0.14603 18 Singlet-A 9.3400 132.75 0.0507 0.000 28 36 0.39068 29 38 0.17733 30 37 -0.32857 31 38 0.36933 35 38 0.11050 19 Singlet-A 9.3898 132.04 0.0299 0.000 28 36 0.24165 30 37 0.23333 31 37 -0.16447 32 38 -0.16844 34 39 0.38816 35 39 -0.35337 20 Singlet-A 9.3974 131.93 0.0055 0.000 28 36 0.14128 29 37 0.29662 29 38 0.11129 30 37 0.36595 31 37 -0.11543 32 38 0.18946 33 37 -0.10049 33 38 -0.29494 34 39 -0.23313 35 38 0.11111 PT2223.600S Mon Apr 24 15:46:51 2023 -19.12959 -19.12827 -19.12560 -19.12378 -19.12073 -19.11500 -19.11383 -1.02797 -1.01812 -1.01542 -1.01048 -1.00545 -0.99683 -0.99260 -0.54481 -0.54006 -0.53121 -0.53003 -0.52949 -0.52149 -0.51837 -0.43821 -0.42565 -0.40967 -0.39797 -0.39476 -0.38821 -0.37102 -0.33023 -0.32807 -0.32530 -0.32361 -0.32197 -0.31554 -0.31404 0.00675 0.04540 0.05025 0.06182 0.07916 0.09706 0.10284 0.11354 0.11747 0.13801 0.14393 0.15148 0.15420 0.15665 0.16331 0.17048 0.18003 0.18846 0.20093 0.20856 0.21237 0.21464 0.22751 0.23029 0.23571 0.24961 0.25191 0.26595 0.26841 0.27494 0.27724 0.28221 0.28663 0.29187 0.30775 0.32947 0.36160 0.40667 0.42308 0.44355 0.46061 0.49145 0.50433 0.52423 0.52802 0.54205 0.54430 0.56121 0.57456 0.58660 0.59440 0.60761 0.63391 0.63904 0.64993 0.66121 0.92199 0.93593 0.95298 0.97415 0.97536 0.99669 1.00971 1.01885 1.02514 1.03429 1.04222 1.04805 1.06679 1.07167 1.08252 1.08994 1.09140 1.09305 1.10672 1.11143 1.12246 1.23133 1.23339 1.24265 1.25584 1.27812 1.28010 1.30446 1.30968 1.33971 1.34693 1.36388 1.39057 1.39256 1.40744 1.42037 1.44226 1.46996 1.47828 1.49043 1.52202 1.55797 1.58117 1.58942 1.60377 1.61870 1.65193 1.66394 1.70181 1.70397 1.71615 1.75715 1.77435 1.79484 1.81338 1.84625 2.01272 2.03298 2.03416 2.05317 2.06587 2.18272 2.24297 2.29076 2.31415 2.32385 2.35640 2.36115 2.40637 2.44364 2.52131 2.55412 2.58481 2.59674 2.60098 2.66900 2.69607 2.70720 2.72467 2.72929 2.76386 2.78467 2.80896 2.85683 3.06837 3.07335 3.08371 3.09201 3.09584 3.11786 3.12005 3.13062 3.14722 3.15886 3.16798 3.17542 3.18141 3.18766 3.30005 3.30456 3.31289 3.31892 3.33275 3.36000 3.38531 3.68045 3.69844 3.71133 3.71500 3.72766 3.73947 3.74845 3.89600 3.90170 3.91532 3.92111 3.92493 3.94144 3.95155 4.99644 5.00731 5.01112 5.02148 5.02275 5.02800 5.05681 5.34663 5.37856 5.40317 5.43811 5.44383 5.46749 5.47995 5.64632 5.65788 5.66921 5.67614 5.68369 5.70146 5.74588 49.86979 49.88142 49.90360 49.90811 49.93409 49.93688 49.96838 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 O H H H O H O H H H O H O H H O H H O H H -0.724266 0.403730 0.313048 0.309874 -0.699696 0.395901 -0.760626 0.349968 0.309558 0.417309 -0.728132 0.406359 -0.721069 0.345115 0.377612 -0.761698 0.407697 0.351488 -0.762008 0.382413 0.387423 -0.00000 6.0227 3.6166 -0.9226 7.0854 -53.5628 -40.7820 -49.0682 2.4725 -8.6571 10.3715 -5.7585 7.0223 -1.2638 2.4725 -8.6571 10.3715 27.0446 -14.0288 8.4788 24.8966 38.4797 -4.0817 27.3726 21.2698 -17.4655 -2.6862 -971.1562 -465.2247 -449.8867 -14.1597 -64.1102 24.9615 52.6122 -20.6616 49.4701 -223.7621 -198.0239 -117.6678 31.3138 -11.3915 8.0624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.361355 RMSD=1.012e-09 PG=C01 [X(H14O7)] 0 -1.1453360338 2.0679373737 -0.6445778141 0 -0.3389346602 1.9636451076 -0.0839215125 0 -1.8214330661 2.4235305648 -0.0548109791 0 2.1867974268 1.0590895482 -2.2643143675 0 -2.0554461327 -1.3662228823 1.4186960932 0 -2.0264111917 -1.0976872163 0.4741114382 0 -1.6536738861 -0.549377723 -1.1933185051 0 -2.2812601316 -0.6596740983 -1.9178335314 0 -2.6380258704 -0.7252290019 1.8444640695 0 -1.5342729793 0.4238089246 -1.0698934497 0 2.5227822356 0.6269145591 -1.4694781847 0 1.9723280652 -0.1843306989 -1.3658191966 0 0.9468992183 -1.5610231703 -0.8855672771 0 0.9706939502 -1.4479380891 0.0845964579 0 0.0427778523 -1.2691666126 -1.1195346496 0 0.609408456 -0.8834194167 1.847393407 0 -0.3577976031 -1.0714290637 1.831891572 0 0.9570346836 -1.2956598692 2.6473498072 0 1.1667209166 1.6508967543 0.7790076681 0 1.7174635587 1.3936005811 0.0104556757 0 0.9913179596 0.8043260299 1.2373141216 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1453,2.0679,-.6446;-.3389,1.9636,-.0839;-1.8214,2.4235,-.0548;2.1868,1.0591,-2.2643;-2.0554,-1.3662,1.4187;-2.0264,-1.0977,.4741;-1.6537,-.5494,-1.1933;-2.2813,-.6597,-1.9178;-2.638,-.7252,1.8445;-1.5343,.4238,-1.0699;2.5228,.6269,-1.4695;1.9723,-.1843,-1.3658;.9469,-1.561,-.8856;.9707,-1.4479,.0846;.0428,-1.2692,-1.1195;.6094,-.8834,1.8474;-.3578,-1.0714,1.8319;.957,-1.2957,2.6473;1.1667,1.6509,.779;1.7175,1.3936,.0105;.9913,.8043,1.2373; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=41/1,2,3 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 7H2O-solo/ CONF49 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 441 A 399 A 399 560 441 35 35 390.6135313077 21 21 21 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=141 Grimme-D3(BJ) -0.0183242623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987672 0.000000 0.965080 1.552464 0.000000 3.839848 3.457117 4.775931 0.000000 4.108389 4.036371 4.072863 6.119096 0.000000 3.471158 3.539878 3.566616 5.468253 0.982443 0.000000 2.722106 3.045420 3.187872 4.299235 2.766094 1.794408 0.000000 3.217354 3.744017 3.631590 4.799764 3.417987 2.445037 0.964858 0.000000 4.028055 4.029210 3.766797 6.583675 0.965169 1.546177 3.198124 3.779744 0.000000 1.742218 2.184507 2.260916 3.959367 3.109488 2.222859 0.988222 1.565544 3.321451 0.000000 4.026425 3.449064 4.909309 0.965104 5.768390 5.238984 4.347725 4.993511 6.280481 4.081742 0.000000 3.913148 3.405730 4.786680 1.548995 5.037198 4.495496 3.648411 4.315517 5.643922 3.571226 0.985832 0.000000 4.195817 3.836573 4.922447 3.209873 3.789677 3.302118 2.807333 3.506995 4.582937 3.182727 2.758882 1.782534 0.000000 4.167812 3.658200 4.775320 3.644376 3.308175 3.042538 3.054142 3.899525 4.079498 3.333338 3.021447 2.168797 0.977022 0.000000 3.573998 3.416031 4.271409 3.365727 3.294629 2.617376 1.844313 2.531781 4.033344 2.314243 3.141338 2.227260 0.978446 1.530660 0.000000 4.242588 3.568628 4.523637 4.813277 2.741957 2.979825 3.805135 4.752153 3.251286 3.848997 4.116278 3.559636 2.835863 1.885911 3.045083 0.000000 4.075382 3.589202 4.232803 5.271904 1.771904 2.151401 3.332226 4.234346 2.306394 3.469897 4.699059 4.054847 3.053935 2.227036 2.985042 0.985432 0.000000 5.154662 4.445498 5.371586 5.584049 3.254168 3.696364 4.703559 5.633110 3.727530 4.793859 4.805843 4.286187 3.542884 2.567310 3.876337 0.964736 1.563341 0.000000 2.747021 1.763365 3.197074 3.263832 4.460333 4.224188 4.084838 4.949774 4.610561 3.495647 2.818356 2.935531 3.624301 3.181731 3.659847 2.806208 3.292989 3.495263 0.000000 3.013208 2.136032 3.686300 2.346647 4.882071 4.520851 4.072936 4.891219 5.179123 3.561101 1.851094 2.109255 3.182205 2.938963 3.342421 3.128410 3.701447 3.842341 0.979893 0.000000 3.115048 2.204372 3.493276 3.708838 3.745257 3.647852 3.838811 4.775774 3.985010 3.441890 3.115057 2.952309 3.178596 2.530193 3.279304 1.834812 2.385811 2.529687 0.978516 1.542632 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1443,2.3473,-.6901;-.5511,1.5556,-1.1182;.4916,2.6856,-1.3324;-3.0942,.5667,1.0046;2.8248,-.4448,-.1727;2.3271,.1714,.4085;1.1525,1.1286,1.3697;1.4382,1.7532,2.0474;3.2021,.112,-.8649;.6968,1.6594,.6717;-2.8869,-.2937,.6196;-2.056,-.5813,1.0654;-.4539,-1.1634,1.5867;-.1486,-1.564,.7495;.0808,-.3463,1.6481;.5906,-1.8221,-.9662;1.4605,-1.3978,-.7811;.7819,-2.678,-1.3681;-1.3321,.0856,-1.7002;-1.974,-.0305,-.9691;-.6598,-.6061,-1.5359; 1.3232713 0.9623458 0.8769056 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= 399 RedAO= T EigKep= 1.43D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366875812197 -535.380237575700 -0.013361763503 -535.380298121489 -0.000060545789 -535.380309397616 -0.000011276127 -535.380315676782 -0.000006279166 -535.380315723183 -0.000000046401 -535.380315734474 -0.000000011291 -535.380315734713 -0.000000000239 -535.380315735 8 5.334653689738e+02 -2.047120065535e+03 5.876705853478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT616S Mon Apr 24 15:48:09 2023 -19.12927 -19.12799 -19.12543 -19.12345 -19.12046 -19.11497 -19.11367 -1.02702 -1.01719 -1.01429 -1.00939 -1.00438 -0.99576 -0.99147 -0.54374 -0.53901 -0.53004 -0.52879 -0.52839 -0.52042 -0.51730 -0.43828 -0.42564 -0.40987 -0.39827 -0.39491 -0.38831 -0.37129 -0.33048 -0.32830 -0.32557 -0.32377 -0.32219 -0.31578 -0.31430 0.00572 0.04415 0.04819 0.06016 0.07747 0.09564 0.10122 0.11284 0.11643 0.13719 0.14272 0.14954 0.15294 0.15544 0.16144 0.16840 0.17762 0.18592 0.19767 0.20515 0.20839 0.21256 0.22387 0.22509 0.23319 0.24560 0.24707 0.26196 0.26626 0.27171 0.27496 0.28029 0.28346 0.29013 0.29712 0.32184 0.34343 0.38429 0.40928 0.42621 0.45020 0.46867 0.48035 0.49222 0.49869 0.51119 0.51685 0.52288 0.53562 0.54158 0.54872 0.56392 0.56892 0.57976 0.58693 0.59814 0.61772 0.62594 0.64059 0.66535 0.67654 0.69077 0.70938 0.71665 0.73342 0.74010 0.74717 0.75103 0.77267 0.78955 0.80526 0.82233 0.82600 0.85151 0.85863 0.86494 0.87358 0.88618 0.89346 0.90124 0.90742 0.91845 0.92311 0.94256 0.94787 0.95652 0.96484 0.97486 0.98678 0.98887 1.00077 1.01169 1.01835 1.03426 1.04454 1.05188 1.05805 1.06415 1.07112 1.08177 1.08891 1.09959 1.10560 1.11927 1.13378 1.14222 1.15194 1.16182 1.17574 1.19190 1.21739 1.23224 1.24250 1.25817 1.27764 1.29434 1.30018 1.31989 1.33013 1.34281 1.36413 1.37941 1.38303 1.39214 1.40370 1.41982 1.43193 1.47178 1.48258 1.49336 1.50421 1.53007 1.53749 1.56024 1.57157 1.57436 1.59369 1.61164 1.62329 1.62926 1.65211 1.69562 1.71630 1.75385 1.77888 1.83026 1.84901 1.87492 1.92891 1.97188 2.04571 2.05361 2.09015 2.15037 2.17322 2.20592 2.21140 2.23803 2.28790 2.31631 2.35222 2.67905 2.70838 2.72224 2.72378 2.74017 2.75065 2.77517 2.79233 2.82131 2.84157 2.85413 2.89068 2.94977 2.99650 3.08508 3.11477 3.12096 3.14283 3.16318 3.17566 3.21288 3.22432 3.25853 3.26201 3.27861 3.29025 3.30250 3.32707 3.33808 3.34483 3.35289 3.40125 3.41444 3.41474 3.42337 3.44239 3.46321 3.46551 3.48058 3.48498 3.48777 3.49612 3.51096 3.53330 3.54820 3.56303 3.57977 3.60343 3.62641 3.81281 3.81958 3.83481 3.84654 3.85544 3.93652 3.99005 4.00873 4.03159 4.04038 4.05744 4.06643 4.10883 4.13641 4.14899 4.16656 4.17808 4.19258 4.19925 4.23112 4.24769 4.30740 4.33657 4.34128 4.35453 4.36562 4.38387 4.40665 4.63232 4.64124 4.64626 4.65296 4.65743 4.73397 4.76932 4.83178 4.85047 4.85717 4.86301 4.88480 4.89424 4.90191 5.01560 5.02021 5.03737 5.04395 5.06221 5.14564 5.15300 5.16322 5.17947 5.18315 5.20187 5.21554 5.24929 5.25486 5.27233 5.28863 5.29689 5.30432 5.30556 5.32553 5.34368 5.35927 5.37222 5.37508 5.39157 5.39627 5.40226 5.41982 5.42558 5.43673 5.44595 5.45882 5.48217 5.52474 5.53710 5.55640 5.57839 5.58499 5.59938 5.60078 5.60302 5.60836 5.62205 5.65999 5.69734 5.71466 5.72075 5.74297 5.75864 5.78732 5.79219 5.83973 5.85418 5.88462 5.91085 5.94035 6.92935 6.94543 6.94882 6.97060 6.98819 6.99710 7.00097 7.01191 7.03422 7.04362 7.07578 7.08750 7.10705 7.16066 14.35465 14.36597 14.37291 14.37793 14.38132 14.38851 14.39004 14.39325 14.40043 14.40134 14.40631 14.41332 14.43392 14.45151 14.45758 14.46165 14.46934 14.47850 14.48063 14.50147 14.51727 14.66690 14.67013 14.67540 14.68270 14.68572 14.69024 14.70443 15.05823 15.06163 15.06722 15.06883 15.07024 15.08412 15.09385 50.00900 50.01514 50.01866 50.03413 50.04094 50.07321 50.08099 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 O H H H O H O H H H O H O H H O H H O H H -0.790570 0.490084 0.291907 0.284168 -0.756413 0.458370 -0.747398 0.308883 0.285197 0.466440 -0.774687 0.478769 -0.782095 0.367851 0.399400 -0.743057 0.463418 0.306478 -0.832469 0.416876 0.408848 -0.00000 5.8085 3.4485 -0.8805 6.8122 -52.7331 -40.3497 -48.5099 2.3324 -8.2608 10.0918 -5.5355 6.8479 -1.3124 2.3324 -8.2608 10.0918 25.4976 -13.6350 8.3200 24.0520 36.6485 -4.2875 26.7457 20.6217 -16.8554 -2.4208 -956.4852 -460.9462 -444.1245 -14.7995 -61.9243 23.9411 51.8824 -18.4853 47.6932 -221.9226 -197.1967 -117.1798 30.1965 -11.6949 8.4711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3803157 RMSD=7.913e-09 Dipole=-2.6267969,0.1770879,0.5016758 Quadrupole=0.3126949,-9.0143087,8.7016137,-4.9136082,2.6201295,-3.0629996 PG=C01[X(H14O7)] 0 -1.1453360338 2.0679373737 -0.6445778141 0 -0.3389346602 1.9636451076 -0.0839215125 0 -1.8214330661 2.4235305648 -0.0548109791 0 2.1867974268 1.0590895482 -2.2643143675 0 -2.0554461327 -1.3662228823 1.4186960932 0 -2.0264111917 -1.0976872163 0.4741114382 0 -1.6536738861 -0.549377723 -1.1933185051 0 -2.2812601316 -0.6596740983 -1.9178335314 0 -2.6380258704 -0.7252290019 1.8444640695 0 -1.5342729793 0.4238089246 -1.0698934497 0 2.5227822356 0.6269145591 -1.4694781847 0 1.9723280652 -0.1843306989 -1.3658191966 0 0.9468992183 -1.5610231703 -0.8855672771 0 0.9706939502 -1.4479380891 0.0845964579 0 0.0427778523 -1.2691666126 -1.1195346496 0 0.609408456 -0.8834194167 1.847393407 0 -0.3577976031 -1.0714290637 1.831891572 0 0.9570346836 -1.2956598692 2.6473498072 0 1.1667209166 1.6508967543 0.7790076681 0 1.7174635587 1.3936005811 0.0104556757 0 0.9913179596 0.8043260299 1.2373141216