Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF168 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:-1.6358,1.1545,.122;-.8185,1.6938,.0866;-1.6293,.6225,-.7008;2.2161,.2263,1.0696;-.8298,-.66,1.9156;-.3971,-.1504,2.608;-1.6762,-.3986,-2.18;-1.254,-1.2559,-1.9637;-1.2055,.0238,1.3051;-2.6081,-.6105,-2.2895;2.5533,1.075,1.4041;3.3501,1.2328,.8879;-.406,-2.7833,-1.544;.2127,-2.3819,-.9088;.134,-2.9576,-2.321;1.183,-1.1354,.1822;.457,-1.0368,.847;.9694,-.4732,-.4849;.6853,2.6751,.1199;1.3492,2.1337,.5959;.4784,3.3905,.728; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071501/Gau-25993.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071501/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF168 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 1 1 1 2 3 4 4 5 5 5 7 7 8 11 11 13 13 14 16 16 19 19 2 3 9 19 7 11 16 6 9 17 8 10 13 12 20 14 15 16 17 18 20 21 0.9799 0.9798 1.6921 1.796 1.798 0.9725 1.9259 0.9625 0.9907 1.7145 0.9798 0.9619 1.7968 0.9624 1.7956 0.9734 0.9621 1.9197 0.9893 0.964 0.98 0.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 11 6 6 9 3 3 8 4 4 12 8 8 14 13 4 4 14 14 17 2 2 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 16 16 19 19 19 3 9 9 16 9 17 17 8 10 10 12 20 20 14 15 15 16 17 18 17 18 18 20 21 21 105.2414 100.4223 102.857 164.045 104.387 103.1441 92.9959 107.7012 104.1275 104.4662 104.2201 97.3089 102.5398 95.8462 103.3124 104.1787 163.7203 90.775 87.249 94.3415 86.6055 103.5242 105.9229 103.7741 104.4518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 1 4 5 11 1 1 7 1 4 5 11 2 3 8 9 16 17 20 2 3 8 9 16 17 20 19 7 13 5 14 16 19 19 7 13 5 14 16 19 6 4 4 4 17 2 5 6 4 4 4 17 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.2168 177.3606 172.4058 185.1166 172.5647 178.8897 181.6093 177.6444 181.0966 184.3512 174.903 179.0583 182.8199 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 2 2 3 3 2 2 9 9 3 3 9 9 16 16 11 11 6 6 6 9 9 9 3 3 10 10 4 4 12 12 8 15 13 13 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 14 14 5 5 5 5 7 7 7 7 19 19 19 19 11 11 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 14 14 16 16 6 17 6 17 8 10 8 10 20 21 20 21 12 20 17 18 4 14 18 4 14 18 14 15 14 15 2 21 2 21 16 16 17 18 44.7951 -58.1606 152.2414 49.2856 92.7053 -157.1663 -12.2585 97.8699 -91.6541 159.1129 14.7782 -94.4549 -106.7359 -1.7656 -73.7938 29.7092 -14.8979 170.5864 -101.9232 89.9756 -84.5401 2.9502 -31.6397 -137.4621 -142.3139 111.8637 33.3877 142.9429 139.4994 -110.9454 -3.0717 102.2717 77.7043 -25.6185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 378.2736098426 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= 2.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00165 0.00221 0.00227 0.00275 0.00491 0.00566 0.00727 0.01033 0.01080 0.01157 0.01305 0.01523 0.01737 0.01815 0.02204 0.03141 0.03857 0.04157 0.04483 0.04777 0.04921 0.04995 0.05517 0.05645 0.05779 0.05877 0.06205 0.06395 0.06777 0.06912 0.07375 0.07719 0.08291 0.09034 0.09391 0.09927 0.10110 0.10508 0.10701 0.12937 0.18721 0.19762 0.46270 0.47337 0.49564 0.49846 0.50547 0.51192 0.52174 0.53274 0.54723 0.54969 0.54993 0.55128 0.55132 0.61584 -2.08179738e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.85364 1.85386 3.31353 3.44101 3.43828 1.84939 3.54093 1.82395 1.86777 3.35025 1.85647 1.82379 3.42246 1.82437 3.42607 1.84986 1.82432 3.53149 1.86557 1.82817 1.85622 1.82382 1.84999 1.75799 1.78673 2.84302 1.83575 1.89739 1.58121 1.92971 1.90796 1.83473 1.83494 1.67991 1.93815 1.68128 1.93701 1.83465 2.85218 1.65800 1.55726 1.68947 1.55925 1.81260 1.93148 1.90546 1.83507 3.06998 3.16548 3.03808 3.00430 3.34748 3.01448 3.06693 3.19837 3.07703 3.13961 3.27102 3.16659 3.17704 3.21683 0.93394 -0.94601 2.82000 0.94005 1.51524 -2.76986 -0.32175 1.67633 -1.52773 2.76244 0.32724 -1.66578 -2.19004 -0.20346 -1.13537 0.67697 -0.27405 2.86011 -1.84517 1.56495 -1.58408 -0.00617 -0.51832 -2.40498 -2.57720 1.81933 0.54574 2.60312 2.43224 -1.79356 0.14236 2.12813 1.18049 -0.63245 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00069 0.00070 0.00013 0.00001 0.00044 -0.00000 -0.00006 0.00038 -0.00004 0.00001 0.00091 0.00002 -0.00090 -0.00002 0.00001 0.00041 -0.00001 -0.00001 0.00008 -0.00000 0.00004 -0.00223 0.00264 -0.00169 0.00013 -0.00012 -0.00059 -0.00244 0.00125 -0.00009 0.00001 -0.00026 -0.00104 -0.00022 -0.00103 -0.00008 0.00104 0.00054 0.00102 0.00006 0.00020 0.00003 0.00248 0.00089 0.00008 -0.00010 0.00004 0.00090 -0.00034 0.00061 -0.00003 -0.00053 0.00017 0.00020 0.00050 0.00032 0.00141 -0.00009 0.00039 -0.00138 -0.00098 -0.00130 -0.00089 -0.00040 -0.00109 0.00095 0.00027 0.00044 -0.00143 0.00245 0.00058 0.00271 0.00152 -0.00091 -0.00078 0.00288 0.00153 0.00174 0.00280 0.00144 0.00166 0.00079 0.00112 0.00048 0.00080 -0.00191 0.00048 -0.00231 0.00008 -0.00693 -0.00812 0.00783 0.00777 0.00005 0.00001 -0.00095 -0.00050 -0.00014 -0.00001 -0.00040 -0.00001 0.00007 -0.00070 0.00002 -0.00001 -0.00071 -0.00001 0.00067 0.00001 -0.00001 -0.00023 0.00005 0.00001 -0.00006 0.00000 -0.00002 0.00242 -0.00266 0.00190 -0.00003 0.00023 0.00067 0.00280 -0.00133 0.00008 -0.00000 0.00041 0.00109 0.00005 0.00123 0.00010 -0.00115 -0.00055 -0.00102 -0.00014 -0.00012 -0.00002 -0.00259 -0.00093 -0.00010 -0.00005 -0.00005 -0.00101 0.00035 -0.00069 0.00008 0.00045 -0.00016 -0.00050 -0.00058 -0.00013 -0.00136 0.00006 -0.00046 0.00139 0.00086 0.00136 0.00082 0.00060 0.00136 -0.00093 -0.00017 -0.00018 0.00181 -0.00216 -0.00017 -0.00247 -0.00117 0.00068 0.00057 -0.00339 -0.00210 -0.00224 -0.00315 -0.00187 -0.00200 -0.00080 -0.00110 -0.00055 -0.00085 0.00158 -0.00097 0.00208 -0.00048 0.00710 0.00845 -0.00800 -0.00796 -0.00002 -0.00000 -0.00025 0.00020 -0.00000 -0.00000 0.00005 -0.00001 0.00002 -0.00032 -0.00001 0.00000 0.00021 0.00000 -0.00023 -0.00001 0.00000 0.00018 0.00004 -0.00000 0.00001 0.00000 0.00002 0.00019 -0.00002 0.00021 0.00010 0.00011 0.00009 0.00036 -0.00008 -0.00001 0.00001 0.00015 0.00005 -0.00016 0.00020 0.00002 -0.00011 -0.00001 -0.00001 -0.00008 0.00008 0.00001 -0.00011 -0.00004 -0.00002 -0.00014 -0.00002 -0.00011 0.00001 -0.00009 0.00005 -0.00009 0.00001 -0.00030 -0.00008 0.00019 0.00006 -0.00003 -0.00007 0.00001 -0.00012 0.00006 -0.00007 0.00020 0.00028 0.00002 0.00010 0.00026 0.00038 0.00029 0.00041 0.00025 0.00035 -0.00022 -0.00021 -0.00051 -0.00058 -0.00050 -0.00036 -0.00043 -0.00035 -0.00000 0.00001 -0.00007 -0.00005 -0.00033 -0.00049 -0.00024 -0.00040 0.00017 0.00033 -0.00017 -0.00019 1.85362 1.85386 3.31328 3.44121 3.43827 1.84939 3.54098 1.82394 1.86779 3.34993 1.85646 1.82379 3.42266 1.82437 3.42584 1.84985 1.82432 3.53166 1.86561 1.82817 1.85623 1.82382 1.85001 1.75818 1.78671 2.84322 1.83585 1.89750 1.58130 1.93007 1.90788 1.83472 1.83496 1.68006 1.93820 1.68112 1.93720 1.83467 2.85208 1.65799 1.55725 1.68940 1.55932 1.81261 1.93137 1.90542 1.83505 3.06983 3.16546 3.03797 3.00431 3.34739 3.01452 3.06684 3.19838 3.07673 3.13953 3.27121 3.16664 3.17701 3.21676 0.93394 -0.94613 2.82006 0.93998 1.51545 -2.76958 -0.32173 1.67643 -1.52747 2.76282 0.32753 -1.66537 -2.18979 -0.20310 -1.13560 0.67676 -0.27455 2.85953 -1.84567 1.56460 -1.58451 -0.00652 -0.51833 -2.40496 -2.57727 1.81928 0.54541 2.60263 2.43200 -1.79397 0.14254 2.12846 1.18032 -0.63265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001214 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.040343e-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 1 1 1 2 3 4 4 5 5 5 7 7 8 11 11 13 13 14 16 16 19 19 2 3 9 19 7 11 16 6 9 17 8 10 13 12 20 14 15 16 17 18 20 21 0.9809 0.981 1.7534 1.8209 1.8195 0.9787 1.8738 0.9652 0.9884 1.7729 0.9824 0.9651 1.8111 0.9654 1.813 0.9789 0.9654 1.8688 0.9872 0.9674 0.9823 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 11 6 6 9 3 3 8 4 4 12 8 8 14 13 4 4 14 14 17 2 2 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 16 16 19 19 19 3 9 9 16 9 17 17 8 10 10 12 20 20 14 15 15 16 17 18 17 18 18 20 21 21 105.9969 100.7252 102.3721 162.893 105.1808 108.7125 90.5967 110.5643 109.3181 105.1225 105.1346 96.2518 111.0479 96.3302 110.9824 105.1175 163.4182 94.9965 89.2242 96.7998 89.3383 103.8543 110.6656 109.175 105.1416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 7 1 4 5 11 1 1 7 1 4 5 2 3 8 9 16 17 20 2 3 8 9 16 17 19 7 13 5 14 16 19 19 7 13 5 14 16 6 4 4 4 17 2 5 6 4 4 4 17 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.8966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3686 174.069 172.1339 191.7963 172.7167 175.7219 183.2531 176.3008 179.8866 187.4156 181.432 182.0312 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 2 2 3 3 2 2 9 9 3 3 9 9 16 16 11 11 6 6 6 9 9 9 3 3 10 10 4 4 12 12 8 15 13 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 14 5 5 5 5 7 7 7 7 19 19 19 19 11 11 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 14 14 16 6 17 6 17 8 10 8 10 20 21 20 21 12 20 17 18 4 14 18 4 14 18 14 15 14 15 2 21 2 21 16 16 17 53.5106 -54.2026 161.574 53.8609 86.817 -158.7013 -18.4349 96.0469 -87.5324 158.276 18.7493 -95.4424 -125.4799 -11.6572 -65.052 38.7876 -15.7018 163.8721 -105.7206 89.6651 -90.761 -0.3537 -29.6977 -137.7951 -147.6626 104.24 31.2686 149.1481 139.3569 -102.7637 8.1568 121.9328 67.6371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0174783895 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:-1.6358,1.1545,.122;-.8185,1.6938,.0866;-1.6293,.6225,-.7008;2.2161,.2263,1.0696;-.8298,-.66,1.9156;-.3971,-.1504,2.608;-1.6762,-.3986,-2.18;-1.254,-1.2559,-1.9637;-1.2055,.0238,1.3051;-2.6081,-.6105,-2.2895;2.5533,1.075,1.4041;3.3501,1.2328,.8879;-.406,-2.7833,-1.544;.2127,-2.3819,-.9088;.134,-2.9576,-2.321;1.183,-1.1354,.1822;.457,-1.0368,.847;.9694,-.4732,-.4849;.6853,2.6751,.1199;1.3492,2.1337,.5959;.4784,3.3905,.728; 0.000000 0.979852 0.000000 0.979846 1.557243 0.000000 4.073934 3.511181 4.251841 0.000000 2.675623 2.980835 3.021436 3.283077 0.000000 3.068813 3.152184 3.614392 3.055768 0.962493 0.000000 2.777252 3.201747 1.798035 5.108853 4.190242 4.962138 0.000000 3.210330 3.618572 2.294379 4.841466 3.947610 4.780915 0.979775 0.000000 1.692148 2.103180 2.135733 3.435703 0.990662 1.543256 3.541949 3.510642 0.000000 3.142660 3.762779 2.236640 5.937756 4.565919 5.393177 0.961932 1.534976 3.910318 0.000000 4.381651 3.672542 4.704166 0.972525 3.836251 3.414087 5.736358 5.592040 3.904303 6.566869 0.000000 5.045018 4.269850 5.262184 1.527043 4.702109 4.348975 6.110416 5.960149 4.731738 6.999568 0.962404 0.000000 4.449162 4.782642 3.715804 4.771222 4.081259 4.916480 2.775762 1.796771 4.078748 3.182168 5.686436 6.012649 0.000000 4.121438 4.320349 3.530267 3.838000 3.468230 4.209441 3.019539 2.128904 3.563673 3.605762 4.772589 5.112437 0.973420 0.000000 5.100053 5.323473 4.307152 5.095976 4.914895 5.697173 3.137721 2.224895 4.881718 3.609561 5.999290 6.180634 0.962118 1.527096 0.000000 3.632279 3.466914 3.432034 1.925924 2.698506 3.058083 3.781241 3.249382 2.882654 4.556021 2.873448 3.286752 2.867110 1.919705 3.269057 0.000000 3.115664 3.108205 3.082403 2.177039 1.714537 2.148618 3.757681 3.297790 2.024498 4.406139 3.027280 3.677308 3.084143 2.225215 3.718854 0.989326 0.000000 3.131253 2.866803 2.828407 2.111933 3.005671 3.396745 3.142874 2.782601 2.860253 4.009174 2.911031 3.234647 2.889678 2.096523 3.200251 0.963999 1.534314 0.000000 2.774855 1.795959 3.200618 3.040069 4.079574 3.917450 4.507076 4.853368 3.465487 5.238980 2.774745 3.125936 5.809846 5.182176 6.163582 3.843426 3.789337 3.218403 0.000000 3.177066 2.269741 3.582805 2.148051 3.780765 3.509361 4.824036 4.981769 3.388421 5.613975 1.795554 2.213733 5.642487 4.893522 5.992258 3.299425 3.303212 2.847520 0.980049 0.000000 3.136346 2.229820 3.761044 3.626068 4.419060 4.103574 5.239833 5.642296 3.808348 5.885562 3.181827 3.595555 6.637808 6.005848 7.050797 4.612855 4.428937 4.079219 0.961449 1.534664 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:.0306,1.8903,.6832;.7884,1.7116,.0883;-.7678,1.7114,.144;1.8413,-1.6087,-.3541;.1622,-.3349,2.1632;1.0961,-.4415,2.3699;-2.2765,1.3854,-.7782;-2.5312,.4538,-.613;.1114,.5376,1.6966;-2.9471,1.9024,-.3217;2.7661,-1.3319,-.4716;2.9973,-1.6471,-1.351;-2.9186,-1.2796,-.3415;-1.9952,-1.5748,-.2528;-3.1815,-1.5872,-1.2143;-.0775,-1.6339,-.1899;-.0194,-1.2249,.7091;-.0917,-.8739,-.7828;2.2281,1.3524,-.9235;2.4484,.4127,-.7538;2.9356,1.8453,-.4982; 1.3702259 0.8331080 0.6987218 -19.12954 -19.12899 -19.12651 -19.12334 -19.12314 -19.12069 -19.11079 -1.03020 -1.02327 -1.01758 -1.01555 -1.00838 -1.00225 -0.99141 -0.53823 -0.53442 -0.53177 -0.53078 -0.52927 -0.52647 -0.52402 -0.42969 -0.41950 -0.41904 -0.40172 -0.39931 -0.39520 -0.37890 -0.33142 -0.32834 -0.32509 -0.32382 -0.32127 -0.32042 -0.31237 0.00333 0.03736 0.05606 0.05859 0.07717 0.08195 0.11004 0.11374 0.11762 0.13069 0.14147 0.14202 0.15053 0.15797 0.16369 0.17305 0.17613 0.18509 0.18732 0.19735 0.20454 0.22027 0.22302 0.22684 0.24369 0.24675 0.24880 0.25390 0.26700 0.27151 0.27690 0.28552 0.29633 0.30013 0.32878 0.35688 0.37154 0.37530 0.40503 0.42415 0.44239 0.47548 0.49939 0.50398 0.52388 0.52514 0.54089 0.55952 0.57364 0.58040 0.59031 0.60573 0.64436 0.65621 0.65822 0.68998 0.92233 0.93177 0.94983 0.95556 0.97145 0.98082 0.99663 0.99938 1.00911 1.02768 1.03347 1.03607 1.06501 1.07522 1.07854 1.09173 1.09862 1.10803 1.11558 1.13053 1.15003 1.21204 1.23412 1.24080 1.25779 1.27712 1.28749 1.29670 1.30492 1.32975 1.33471 1.33848 1.36767 1.37510 1.39377 1.39845 1.41919 1.46544 1.47191 1.48265 1.49837 1.53249 1.54536 1.55683 1.59487 1.61967 1.63501 1.66111 1.68813 1.71135 1.72583 1.73793 1.74457 1.77903 1.80031 1.83333 2.01136 2.01664 2.03448 2.04254 2.04413 2.09112 2.26078 2.26882 2.30192 2.30895 2.34698 2.39636 2.40635 2.42854 2.58322 2.61174 2.62139 2.63023 2.64918 2.67472 2.71562 2.71760 2.73255 2.75102 2.76445 2.77751 2.81190 2.86618 3.07312 3.08043 3.09084 3.09997 3.10351 3.10717 3.12145 3.13375 3.13475 3.15225 3.16060 3.16424 3.18620 3.20879 3.28533 3.28990 3.30808 3.33132 3.34390 3.35778 3.38085 3.68821 3.69624 3.70114 3.72049 3.73049 3.75201 3.78460 3.90130 3.91370 3.91691 3.92616 3.93002 3.96275 3.97472 4.99315 5.00584 5.01426 5.01766 5.03150 5.04360 5.15977 5.33759 5.38199 5.38700 5.40981 5.43869 5.44948 5.47387 5.66551 5.67049 5.67338 5.68695 5.69027 5.69335 5.75690 49.86950 49.87732 49.88277 49.91590 49.91858 49.93585 49.96658 1-A. 1.8433 -1.5134 -3.2482 4.0297 -37.6888 -53.9995 -51.3758 -1.0180 4.7033 8.6338 9.9992 -6.3115 -3.6878 -1.0180 4.7033 8.6338 4.4436 -4.1834 -15.3883 0.2285 26.0966 -21.1364 12.1182 -22.2047 -10.6285 -3.6690 -1037.8479 -640.5757 -372.7652 1.6723 14.7689 -4.1636 6.5850 30.0963 33.1893 -218.6891 -203.2777 -160.8385 83.4083 -1.2180 -9.3102 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:-1.6609,1.1924,.1029;-.8286,1.7103,.071;-1.6672,.6404,-.7081;2.2755,.2165,.9659;-.9253,-.6976,1.9315;-.598,-.2502,2.7216;-1.7559,-.4574,-2.1564;-1.2901,-1.3036,-1.977;-1.2702,.0233,1.35;-2.6754,-.7046,-2.3138;2.6482,1.0415,1.3378;3.507,1.1456,.9093;-.3156,-2.7653,-1.5366;.3027,-2.305,-.9332;.2275,-3.0555,-2.2802;1.1385,-1.0202,.1359;.4338,-.9652,.825;.8889,-.3403,-.5055;.7093,2.6798,.1758;1.4186,2.1585,.6117;.5656,3.4409,.7516; 0.000000 0.980903 0.000000 0.981022 1.566831 0.000000 4.146409 3.559171 4.304250 0.000000 2.730760 3.044537 3.050927 3.465987 0.000000 3.173139 3.304988 3.701270 3.399540 0.965191 0.000000 2.799078 3.243443 1.819459 5.143402 4.178265 5.017772 0.000000 3.270023 3.672994 2.351861 4.866731 3.971935 4.864684 0.982402 0.000000 1.753445 2.162616 2.184972 3.571671 0.988381 1.551812 3.572300 3.581862 0.000000 3.235378 3.863880 2.324577 6.009679 4.591857 5.466010 0.965109 1.546366 3.990935 0.000000 4.485158 3.760350 4.792594 0.978654 4.018340 3.757802 5.818200 5.656634 4.048560 6.687560 0.000000 5.230743 4.451888 5.444594 1.543743 4.907965 4.699337 6.298096 6.110815 4.927055 7.213463 0.965413 0.000000 4.490068 4.783149 3.756547 4.676284 4.083472 4.953545 2.790076 1.811086 4.125549 3.227851 5.615852 5.990840 0.000000 4.142557 4.290800 3.550524 3.722461 3.506868 4.288450 3.024426 2.151564 3.620515 3.651884 4.675233 5.056620 0.978901 0.000000 5.223906 5.418130 4.440777 5.043562 4.962494 5.793812 3.270920 2.337553 4.990006 3.735585 5.977848 6.211079 0.965390 1.543745 0.000000 3.568414 3.365929 3.367754 1.873782 2.754596 3.208462 3.734770 3.231540 2.892254 4.543848 2.823850 3.301303 2.820841 1.868782 3.287816 0.000000 3.092656 3.052961 3.056554 2.192688 1.772875 2.274341 3.733793 3.307237 2.038745 4.425769 3.031989 3.729210 3.062606 2.214457 3.748908 0.987218 0.000000 3.036605 2.736281 2.745224 2.097113 3.059093 3.554315 3.119882 2.800221 2.870005 4.013316 2.898676 3.326316 2.897307 2.094398 3.310437 0.967426 1.538797 0.000000 2.799207 1.820903 3.253859 3.024067 4.142591 4.095720 4.621410 4.949647 3.514774 5.395137 2.791724 3.274028 5.799217 5.122775 6.257539 3.724965 3.712515 3.101172 0.000000 3.267404 2.354357 3.683532 2.152013 3.923433 3.784220 4.958049 5.101430 3.511945 5.789338 1.812996 2.340129 5.645030 4.853337 6.080087 3.226290 3.282165 2.787995 0.982269 0.000000 3.230171 2.324134 3.867608 3.655965 4.554336 4.342696 5.389027 5.779143 3.925259 6.089743 3.230781 3.734328 6.672952 5.993524 7.176924 4.539622 4.408589 3.997759 0.965122 1.546468 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:-.0161,1.9801,.5149;.7519,1.7438,-.0477;-.8142,1.7357,-.0006;1.8486,-1.6329,-.2989;.0596,-.1219,2.2564;.9453,-.175,2.6363;-2.3554,1.2782,-.8525;-2.5846,.3403,-.6712;.0577,.7076,1.719;-3.0866,1.7912,-.487;2.7925,-1.395,-.4002;3.0891,-1.8701,-1.1866;-2.8228,-1.4219,-.3275;-1.8734,-1.6445,-.2423;-3.1215,-1.8907,-1.1168;-.0128,-1.5336,-.1079;.0148,-1.1011,.7791;-.0235,-.7907,-.7275;2.2649,1.2899,-.9536;2.516,.3592,-.7649;3.0015,1.821,-.6267; 1.3421156 0.8214406 0.6941049 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= 2.79D-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 7.25213008e-01 -5.95422277e-01 -1.27792629e+00 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 -0.002123843 0.000743811 0.000492008 0.001459109 0.001524489 -0.000253139 -0.000480145 -0.000918133 -0.001851941 -0.002042230 -0.004226943 -0.001273804 -0.001378157 -0.002358783 0.000604622 0.001104915 0.000942487 0.003150683 0.001094368 0.002446394 0.000296649 0.001211921 -0.002418317 0.000189532 -0.000392465 0.000646907 -0.000564023 -0.003542768 -0.000091003 -0.001080344 -0.000987328 0.002302661 0.001946463 0.003587858 0.000861797 -0.000973723 -0.002711933 -0.000247282 0.000366241 0.002373233 0.001444929 0.003280575 0.001664879 -0.001680128 -0.003255583 0.001113366 -0.002112380 0.000636951 -0.000085240 -0.000222611 0.000495508 0.000159131 0.002179620 -0.002601373 -0.001126259 -0.001143113 -0.002446047 0.002017467 -0.001362456 0.001003007 -0.000915878 0.003688053 0.001837739 0.004226943 0.001804793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.355879166111 -535.355883118378 -0.000003952267 -535.355883132684 -0.000000014306 -535.355883159484 -0.000000026799 -535.355883160477 -0.000000000993 -535.355883160501 -0.000000000025 -535.355883160516 -0.000000000015 -535.355883161 7 5.334982963234e+02 -2.017549405696e+03 5.727539443446e+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) PT6840.100S Mon Apr 24 20:21:04 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 -0.810683 0.406990 0.411996 0.384381 -0.761685 0.318399 -0.746621 0.426446 0.430929 0.315630 -0.710108 0.318344 -0.709467 0.382744 0.317437 -0.715544 0.423593 0.316876 -0.738095 0.424318 0.314121 -0.00000 -19.13073 -19.12753 -19.12706 -19.12340 -19.12314 -19.12241 -19.11121 -1.02912 -1.01895 -1.01511 -1.01326 -1.00572 -1.00193 -0.99121 -0.53926 -0.53717 -0.53396 -0.52860 -0.52713 -0.52495 -0.52430 -0.42805 -0.42074 -0.41709 -0.40015 -0.39507 -0.39133 -0.37459 -0.33185 -0.32738 -0.32503 -0.32391 -0.32235 -0.32014 -0.31278 0.00370 0.03814 0.05592 0.05707 0.07649 0.08109 0.10997 0.11248 0.11748 0.13135 0.14065 0.14110 0.15131 0.15756 0.16255 0.17147 0.17534 0.18193 0.18794 0.19385 0.20051 0.21278 0.22312 0.22941 0.23506 0.24426 0.24952 0.26064 0.26640 0.27110 0.27677 0.28402 0.28736 0.30175 0.32396 0.34737 0.36006 0.36410 0.38613 0.40201 0.44910 0.48366 0.50368 0.50807 0.51472 0.52160 0.53953 0.55221 0.56650 0.57463 0.58996 0.60574 0.63379 0.63864 0.65205 0.67628 0.92174 0.93955 0.95374 0.95890 0.97482 0.97753 1.00354 1.00761 1.01091 1.03225 1.03481 1.04132 1.06118 1.06903 1.07887 1.08845 1.09859 1.10752 1.11524 1.12579 1.16198 1.22408 1.23071 1.24050 1.26295 1.26895 1.28692 1.28916 1.30167 1.32251 1.33560 1.34635 1.35389 1.36792 1.38225 1.39085 1.40467 1.45011 1.45697 1.48348 1.48984 1.53332 1.54661 1.56870 1.59007 1.61463 1.63313 1.65303 1.69151 1.70628 1.72940 1.74647 1.75353 1.77572 1.80786 1.82618 2.00916 2.01739 2.03288 2.03986 2.04238 2.08217 2.24186 2.26940 2.28467 2.30332 2.31858 2.37160 2.40303 2.43061 2.54372 2.56893 2.58831 2.58957 2.62751 2.64846 2.69552 2.69970 2.71619 2.72329 2.75344 2.76498 2.79332 2.83169 3.07087 3.07524 3.08614 3.09303 3.09697 3.10347 3.12128 3.13207 3.13524 3.14225 3.16061 3.16660 3.17809 3.19490 3.28348 3.29585 3.30286 3.32030 3.33173 3.34468 3.37491 3.68582 3.69497 3.70157 3.71380 3.73467 3.74608 3.76750 3.89513 3.90195 3.90889 3.91574 3.91796 3.94412 3.96035 4.98453 4.99690 5.00336 5.00554 5.02924 5.04345 5.18178 5.32759 5.37088 5.37546 5.39819 5.43173 5.43760 5.47193 5.65401 5.65635 5.66691 5.67168 5.67704 5.68245 5.74334 49.86044 49.86840 49.87295 49.90657 49.91299 49.92700 49.95142 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 -0.810828 0.409438 0.412014 0.401008 -0.745852 0.317918 -0.744519 0.422125 0.415240 0.318160 -0.730808 0.324447 -0.730939 0.399632 0.323487 -0.716035 0.420715 0.317346 -0.740481 0.420475 0.317457 -0.00000 7.71104476e-01 -8.68550119e-01 -1.15176156e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9600 -2.2076 -2.9275 4.1576 -35.9865 -51.2103 -50.5514 -0.2812 5.0236 8.7524 9.9295 -5.2942 -4.6353 -0.2812 5.0236 8.7524 1.6429 -16.6620 -3.7838 1.2730 21.8910 -24.7912 15.8758 -20.1946 -16.7633 -2.2762 -979.7907 -631.6882 -369.4118 -1.8148 2.9168 0.9092 15.5169 43.0653 28.9546 -189.3965 -220.4590 -156.2187 82.8240 -0.6283 -4.0160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3558832 1.476E-9 6.252E-6 1.9329209,-3.036322,1.1034012,1.6505088,0.3374903,9.3459347 C01 [X(H14O7)] 1.558128 0.2605031 -0.4241596 0.000008008 0.000000229 -0.000014265 -0.000007905 -0.000004507 -0.000003351 -0.000001303 0.000004325 -0.000003130 -0.000004811 0.000001889 0.000014179 0.000003124 0.000010992 0.000001388 -0.000009787 0.000003973 -0.000002778 0.000009604 -0.000008531 0.000004750 -0.000007704 0.000007985 -0.000003715 0.000002882 0.000002239 -0.000004522 0.000006746 -0.000004614 -0.000002584 -0.000004189 -0.000000503 -0.000008212 -0.000003876 -0.000000307 0.000003873 0.000006634 -0.000005948 0.000004887 -0.000004678 -0.000008030 -0.000000462 0.000002703 -0.000009197 0.000013011 0.000007312 0.000008546 0.000000297 -0.000014993 0.000002195 0.000006382 0.000000783 -0.000005003 0.000005022 0.000004152 0.000003353 -0.000001874 0.000004126 0.000002768 -0.000000229 0.000003172 -0.000001852 -0.000008667 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:-1.6609,1.1924,.1029;-.8286,1.7103,.071;-1.6672,.6404,-.7081;2.2755,.2165,.966;-.9253,-.6976,1.9315;-.598,-.2502,2.7216;-1.7559,-.4574,-2.1564;-1.2901,-1.3036,-1.977;-1.2702,.0233,1.35;-2.6754,-.7046,-2.3138;2.6482,1.0415,1.3378;3.507,1.1456,.9093;-.3156,-2.7653,-1.5366;.3027,-2.305,-.9332;.2275,-3.0555,-2.2802;1.1385,-1.0202,.1359;.4338,-.9652,.825;.8889,-.3403,-.5055;.7093,2.6798,.1758;1.4186,2.1585,.6117;.5656,3.4409,.7516; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF168 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:-1.6609,1.1924,.1029;-.8286,1.7103,.071;-1.6672,.6404,-.7081;2.2755,.2165,.9659;-.9253,-.6976,1.9315;-.598,-.2502,2.7216;-1.7559,-.4574,-2.1564;-1.2901,-1.3036,-1.977;-1.2702,.0233,1.35;-2.6754,-.7046,-2.3138;2.6482,1.0415,1.3378;3.507,1.1456,.9093;-.3156,-2.7653,-1.5366;.3027,-2.305,-.9332;.2275,-3.0555,-2.2802;1.1385,-1.0202,.1359;.4338,-.9652,.825;.8889,-.3403,-.5055;.7093,2.6798,.1758;1.4186,2.1585,.6117;.5656,3.4409,.7516; Optimization 7H2O-solo/ CONF168 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/CONF168/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 1 1 1 2 3 4 4 5 5 5 7 7 8 11 11 13 13 14 16 16 19 19 2 3 9 19 7 11 16 6 9 17 8 10 13 12 20 14 15 16 17 18 20 21 0.9809 0.981 1.7534 1.8209 1.8195 0.9787 1.8738 0.9652 0.9884 1.7729 0.9824 0.9651 1.8111 0.9654 1.813 0.9789 0.9654 1.8688 0.9872 0.9674 0.9823 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 11 6 6 9 3 3 8 4 4 12 8 8 14 13 4 4 14 14 17 2 2 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 16 16 19 19 19 3 9 9 16 9 17 17 8 10 10 12 20 20 14 15 15 16 17 18 17 18 18 20 21 21 105.9969 100.7252 102.3721 162.893 105.1808 108.7125 90.5967 110.5643 109.3181 105.1225 105.1346 96.2518 111.0479 96.3302 110.9824 105.1175 163.4182 94.9965 89.2242 96.7998 89.3383 103.8543 110.6656 109.175 105.1416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 1 4 5 11 1 1 7 1 4 5 11 2 3 8 9 16 17 20 2 3 8 9 16 17 20 19 7 13 5 14 16 19 19 7 13 5 14 16 19 6 4 4 4 17 2 5 6 4 4 4 17 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.8966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3686 174.069 172.1339 191.7963 172.7167 175.7219 183.2531 176.3008 179.8866 187.4156 181.432 182.0312 184.3106 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 2 2 3 3 2 2 9 9 3 3 9 9 16 16 11 11 6 6 6 9 9 9 3 3 10 10 4 4 12 12 8 15 13 13 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 14 14 5 5 5 5 7 7 7 7 19 19 19 19 11 11 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 14 14 16 16 6 17 6 17 8 10 8 10 20 21 20 21 12 20 17 18 4 14 18 4 14 18 14 15 14 15 2 21 2 21 16 16 17 18 53.5106 -54.2026 161.574 53.8609 86.817 -158.7013 -18.4349 96.0469 -87.5324 158.276 18.7493 -95.4424 -125.4799 -11.6572 -65.052 38.7876 -15.7018 163.8721 -105.7206 89.6651 -90.761 -0.3537 -29.6977 -137.7951 -147.6626 104.24 31.2686 149.1481 139.3569 -102.7637 8.1568 121.9328 67.6371 -36.237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00029 0.00034 0.00077 0.00131 0.00194 0.00248 0.00322 0.00363 0.00377 0.00451 0.00471 0.00540 0.00687 0.00762 0.00896 0.00922 0.01047 0.01071 0.01162 0.01173 0.01244 0.01259 0.01371 0.01406 0.01504 0.01545 0.01601 0.01641 0.01667 0.01720 0.01999 0.02029 0.02064 0.02198 0.02548 0.05170 0.05481 0.06168 0.06239 0.06685 0.06758 0.06828 0.42092 0.42608 0.44732 0.44951 0.45853 0.46103 0.47142 0.47383 0.51860 0.52589 0.52590 0.52610 0.52651 0.52694 Angle between quadratic step and forces= 73.55 degrees. 1 2 3 0.00240592 0.00000286 0.00000000 0.00000231 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.85364 1.85386 3.31353 3.44101 3.43828 1.84939 3.54093 1.82395 1.86777 3.35025 1.85647 1.82379 3.42246 1.82437 3.42607 1.84986 1.82432 3.53149 1.86557 1.82817 1.85622 1.82382 1.84999 1.75799 1.78673 2.84302 1.83575 1.89739 1.58121 1.92971 1.90796 1.83473 1.83494 1.67991 1.93815 1.68128 1.93701 1.83465 2.85218 1.65800 1.55726 1.68947 1.55925 1.81260 1.93148 1.90546 1.83507 3.06998 3.16548 3.03808 3.00430 3.34748 3.01448 3.06693 3.19837 3.07703 3.13961 3.27102 3.16659 3.17704 3.21683 0.93394 -0.94601 2.82000 0.94005 1.51524 -2.76986 -0.32175 1.67633 -1.52773 2.76244 0.32724 -1.66578 -2.19004 -0.20346 -1.13537 0.67697 -0.27405 2.86011 -1.84517 1.56495 -1.58408 -0.00617 -0.51832 -2.40498 -2.57720 1.81933 0.54574 2.60312 2.43224 -1.79356 0.14236 2.12813 1.18049 -0.63245 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00032 0.00002 0.00005 -0.00135 -0.00001 -0.00000 -0.00051 -0.00008 0.00000 0.00106 -0.00001 -0.00105 -0.00007 -0.00001 0.00120 0.00004 -0.00001 0.00005 -0.00001 0.00010 -0.00001 -0.00033 0.00133 0.00003 0.00042 -0.00001 0.00100 -0.00048 -0.00003 -0.00001 0.00084 -0.00007 -0.00082 0.00085 -0.00000 -0.00111 0.00020 0.00090 -0.00044 -0.00062 0.00003 -0.00065 0.00026 -0.00006 -0.00008 0.00033 -0.00025 0.00008 -0.00024 0.00019 0.00001 0.00003 -0.00049 -0.00012 0.00006 0.00024 -0.00024 -0.00042 -0.00116 -0.00161 -0.00113 -0.00157 0.00220 0.00232 0.00227 0.00239 0.00338 0.00366 0.00302 0.00330 0.00238 0.00259 -0.00089 -0.00078 -0.00132 -0.00161 -0.00225 -0.00124 -0.00153 -0.00216 -0.00182 -0.00161 -0.00180 -0.00159 -0.00315 -0.00340 -0.00276 -0.00301 0.00038 0.00100 0.00076 0.00082 -0.00003 -0.00002 -0.00004 0.00032 0.00002 0.00005 -0.00135 -0.00001 -0.00000 -0.00051 -0.00008 0.00000 0.00106 -0.00001 -0.00105 -0.00007 -0.00001 0.00120 0.00004 -0.00001 0.00005 -0.00001 0.00010 -0.00001 -0.00033 0.00133 0.00003 0.00042 -0.00001 0.00100 -0.00048 -0.00003 -0.00001 0.00084 -0.00007 -0.00082 0.00085 -0.00000 -0.00111 0.00020 0.00090 -0.00044 -0.00062 0.00003 -0.00065 0.00026 -0.00006 -0.00008 0.00033 -0.00025 0.00008 -0.00024 0.00019 0.00001 0.00003 -0.00049 -0.00012 0.00006 0.00024 -0.00024 -0.00042 -0.00116 -0.00161 -0.00113 -0.00157 0.00220 0.00232 0.00227 0.00239 0.00338 0.00366 0.00303 0.00330 0.00238 0.00259 -0.00089 -0.00078 -0.00132 -0.00161 -0.00225 -0.00124 -0.00153 -0.00216 -0.00182 -0.00161 -0.00180 -0.00159 -0.00315 -0.00340 -0.00276 -0.00301 0.00038 0.00100 0.00076 0.00082 1.85361 1.85384 3.31349 3.44133 3.43830 1.84944 3.53959 1.82394 1.86777 3.34974 1.85639 1.82379 3.42352 1.82436 3.42501 1.84978 1.82432 3.53268 1.86561 1.82816 1.85627 1.82381 1.85009 1.75798 1.78640 2.84435 1.83579 1.89781 1.58121 1.93071 1.90748 1.83471 1.83493 1.68075 1.93808 1.68046 1.93786 1.83465 2.85107 1.65820 1.55816 1.68904 1.55863 1.81263 1.93083 1.90573 1.83501 3.06990 3.16581 3.03783 3.00438 3.34724 3.01467 3.06694 3.19840 3.07654 3.13949 3.27108 3.16682 3.17680 3.21641 0.93277 -0.94762 2.81887 0.93848 1.51745 -2.76754 -0.31948 1.67872 -1.52434 2.76610 0.33026 -1.66248 -2.18766 -0.20087 -1.13626 0.67619 -0.27537 2.85850 -1.84742 1.56372 -1.58561 -0.00834 -0.52014 -2.40659 -2.57900 1.81774 0.54259 2.59972 2.42947 -1.79658 0.14274 2.12913 1.18125 -0.63164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.010329 0.002406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.411557e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.9497275292 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) -0.0170997809 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980903 0.000000 0.981022 1.566831 0.000000 4.146409 3.559171 4.304250 0.000000 2.730760 3.044537 3.050927 3.465987 0.000000 3.173139 3.304988 3.701270 3.399540 0.965191 0.000000 2.799078 3.243443 1.819459 5.143402 4.178265 5.017772 0.000000 3.270023 3.672994 2.351861 4.866731 3.971935 4.864684 0.982402 0.000000 1.753445 2.162616 2.184972 3.571671 0.988381 1.551812 3.572300 3.581862 0.000000 3.235378 3.863880 2.324577 6.009679 4.591857 5.466010 0.965109 1.546366 3.990935 0.000000 4.485158 3.760350 4.792594 0.978654 4.018340 3.757802 5.818200 5.656634 4.048560 6.687560 0.000000 5.230743 4.451888 5.444594 1.543743 4.907965 4.699337 6.298096 6.110815 4.927055 7.213463 0.965413 0.000000 4.490068 4.783149 3.756547 4.676284 4.083472 4.953545 2.790076 1.811086 4.125549 3.227851 5.615852 5.990840 0.000000 4.142557 4.290800 3.550524 3.722461 3.506868 4.288450 3.024426 2.151564 3.620515 3.651884 4.675233 5.056620 0.978901 0.000000 5.223906 5.418130 4.440777 5.043562 4.962494 5.793812 3.270920 2.337553 4.990006 3.735585 5.977848 6.211079 0.965390 1.543745 0.000000 3.568414 3.365929 3.367754 1.873782 2.754596 3.208462 3.734770 3.231540 2.892254 4.543848 2.823850 3.301303 2.820841 1.868782 3.287816 0.000000 3.092656 3.052961 3.056554 2.192688 1.772875 2.274341 3.733793 3.307237 2.038745 4.425769 3.031989 3.729210 3.062606 2.214457 3.748908 0.987218 0.000000 3.036605 2.736281 2.745224 2.097113 3.059093 3.554315 3.119882 2.800221 2.870005 4.013316 2.898676 3.326316 2.897307 2.094398 3.310437 0.967426 1.538797 0.000000 2.799207 1.820903 3.253859 3.024067 4.142591 4.095720 4.621410 4.949647 3.514774 5.395137 2.791724 3.274028 5.799217 5.122775 6.257539 3.724965 3.712515 3.101172 0.000000 3.267404 2.354357 3.683532 2.152013 3.923433 3.784220 4.958049 5.101430 3.511945 5.789338 1.812996 2.340129 5.645030 4.853337 6.080087 3.226290 3.282165 2.787995 0.982269 0.000000 3.230171 2.324134 3.867608 3.655965 4.554336 4.342696 5.389027 5.779143 3.925259 6.089743 3.230781 3.734328 6.672952 5.993524 7.176924 4.539622 4.408589 3.997759 0.965122 1.546468 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:-.0161,1.9801,.5149;.7519,1.7438,-.0477;-.8142,1.7357,-.0006;1.8486,-1.6329,-.2989;.0596,-.1219,2.2564;.9453,-.175,2.6363;-2.3554,1.2782,-.8525;-2.5846,.3403,-.6712;.0577,.7076,1.719;-3.0866,1.7912,-.487;2.7925,-1.395,-.4002;3.0891,-1.8701,-1.1866;-2.8228,-1.4219,-.3275;-1.8734,-1.6445,-.2423;-3.1215,-1.8907,-1.1168;-.0128,-1.5336,-.1079;.0148,-1.1011,.7791;-.0235,-.7907,-.7275;2.2649,1.2899,-.9536;2.516,.3592,-.7649;3.0015,1.821,-.6267; 1.3421156 0.8214406 0.6941049 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= 2.79D-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 -535.355883160522 -535.355883161 1 5.334983022515e+02 -2.017549407308e+03 5.727539400292e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 2.97D+01 1.43D+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= 1.09D+00 1.53D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.14D-02 1.16D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.64D-05 6.75D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.46D-08 2.65D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 9.07D-11 8.44D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 7.18D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.321 -0.415 75.665 0.662 -0.080 72.456 72.291 -0.377 70.249 0.823 0.362 67.354 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2135.200S Mon Apr 24 20:25:32 2023 -19.13073 -19.12753 -19.12706 -19.12340 -19.12314 -19.12241 -19.11121 -1.02912 -1.01895 -1.01511 -1.01326 -1.00572 -1.00193 -0.99121 -0.53926 -0.53717 -0.53396 -0.52860 -0.52713 -0.52495 -0.52430 -0.42805 -0.42074 -0.41709 -0.40015 -0.39507 -0.39133 -0.37459 -0.33185 -0.32738 -0.32503 -0.32391 -0.32235 -0.32014 -0.31278 0.00370 0.03814 0.05592 0.05707 0.07649 0.08109 0.10997 0.11248 0.11748 0.13135 0.14065 0.14110 0.15131 0.15756 0.16255 0.17147 0.17534 0.18193 0.18794 0.19385 0.20051 0.21278 0.22312 0.22941 0.23506 0.24426 0.24952 0.26064 0.26640 0.27110 0.27677 0.28402 0.28736 0.30175 0.32396 0.34737 0.36006 0.36410 0.38613 0.40201 0.44910 0.48366 0.50368 0.50807 0.51472 0.52160 0.53953 0.55221 0.56650 0.57463 0.58996 0.60574 0.63379 0.63864 0.65205 0.67628 0.92174 0.93955 0.95374 0.95890 0.97482 0.97753 1.00354 1.00761 1.01091 1.03225 1.03481 1.04132 1.06118 1.06903 1.07887 1.08845 1.09859 1.10752 1.11524 1.12579 1.16198 1.22408 1.23071 1.24050 1.26295 1.26895 1.28692 1.28916 1.30167 1.32251 1.33560 1.34635 1.35389 1.36792 1.38225 1.39085 1.40467 1.45011 1.45697 1.48348 1.48984 1.53332 1.54661 1.56870 1.59007 1.61463 1.63313 1.65303 1.69151 1.70628 1.72940 1.74647 1.75353 1.77572 1.80786 1.82618 2.00916 2.01739 2.03288 2.03986 2.04238 2.08217 2.24186 2.26940 2.28467 2.30332 2.31858 2.37160 2.40303 2.43061 2.54372 2.56893 2.58831 2.58957 2.62751 2.64846 2.69552 2.69970 2.71619 2.72329 2.75344 2.76498 2.79332 2.83169 3.07087 3.07524 3.08614 3.09303 3.09697 3.10347 3.12128 3.13207 3.13524 3.14225 3.16061 3.16660 3.17809 3.19490 3.28348 3.29585 3.30286 3.32030 3.33173 3.34468 3.37491 3.68582 3.69497 3.70157 3.71380 3.73467 3.74608 3.76750 3.89513 3.90195 3.90889 3.91574 3.91796 3.94412 3.96035 4.98453 4.99690 5.00336 5.00554 5.02924 5.04345 5.18178 5.32759 5.37088 5.37546 5.39819 5.43173 5.43760 5.47193 5.65401 5.65635 5.66691 5.67168 5.67704 5.68245 5.74334 49.86044 49.86840 49.87295 49.90657 49.91299 49.92700 49.95142 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 -0.810828 0.409438 0.412014 0.401008 -0.745852 0.317918 -0.744520 0.422125 0.415240 0.318161 -0.730808 0.324447 -0.730939 0.399632 0.323487 -0.716035 0.420715 0.317346 -0.740481 0.420475 0.317457 -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 0.010624 -0.012694 -0.004234 -0.005353 -0.007821 0.022026 -0.002549 -0.00000 7.71104405e-01 -8.68550036e-01 -1.15176151e+00 7.73210674e+01 -4.14953096e-01 7.56654682e+01 6.62429358e-01 -8.02158730e-02 7.24560967e+01 -14.5726 -0.0007 0.0006 0.0008 10.6340 19.1679 24.1968 37.2653 48.7337 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 24.0716 37.1248 48.7310 50.4231 51.7665 69.9030 78.6026 145.4345 174.5283 186.6157 201.6502 212.8851 217.4373 223.1285 232.7358 239.6167 251.2268 260.6204 267.2953 296.9218 354.1196 369.9339 376.8402 394.8349 421.6094 438.1022 469.8844 606.3794 639.8882 672.5123 699.8331 753.6544 775.7249 813.4986 832.5649 868.6113 1608.2118 1610.0959 1618.9260 1621.0920 1623.8093 1632.8636 1651.9623 3295.3258 3369.2732 3427.1059 3430.3244 3474.5576 3499.0225 3517.6772 3546.9363 3797.6328 3826.6301 3826.6868 3827.2400 3828.7722 3830.0875 5.0058 5.3214 5.8642 5.6778 5.8762 5.8431 6.2183 5.7911 4.7735 5.3643 6.3503 2.3455 1.8253 4.4096 3.5709 2.1135 1.8565 1.0953 1.2382 1.0838 1.0453 1.0501 1.0449 1.0744 1.0646 1.0951 1.1052 1.0504 1.0547 1.0393 1.0466 1.0363 1.0321 1.0199 1.0364 1.0472 1.0790 1.0784 1.0722 1.0716 1.0727 1.0663 1.0702 1.0660 1.0641 1.0647 1.0624 1.0527 1.0827 1.0651 1.0614 1.0656 1.0674 1.0666 1.0679 1.0678 1.0674 0.0017 0.0043 0.0082 0.0085 0.0093 0.0168 0.0226 0.0722 0.0857 0.1101 0.1521 0.0626 0.0508 0.1293 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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:-1.6609,1.1924,.1029;-.8286,1.7103,.071;-1.6672,.6404,-.7081;2.2755,.2165,.966;-.9253,-.6976,1.9315;-.598,-.2502,2.7216;-1.7559,-.4574,-2.1564;-1.2901,-1.3036,-1.977;-1.2702,.0233,1.35;-2.6754,-.7046,-2.3138;2.6482,1.0415,1.3378;3.507,1.1456,.9093;-.3156,-2.7653,-1.5366;.3027,-2.305,-.9332;.2275,-3.0555,-2.2802;1.1385,-1.0202,.1359;.4338,-.9652,.825;.8889,-.3403,-.5055;.7093,2.6798,.1758;1.4186,2.1585,.6117;.5656,3.4409,.7516; 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:-1.6609,1.1924,.1029;-.8286,1.7103,.071;-1.6672,.6404,-.7081;2.2755,.2165,.9659;-.9253,-.6976,1.9315;-.598,-.2502,2.7216;-1.7559,-.4574,-2.1564;-1.2901,-1.3036,-1.977;-1.2702,.0233,1.35;-2.6754,-.7046,-2.3138;2.6482,1.0415,1.3378;3.507,1.1456,.9093;-.3156,-2.7653,-1.5366;.3027,-2.305,-.9332;.2275,-3.0555,-2.2802;1.1385,-1.0202,.1359;.4338,-.9652,.825;.8889,-.3403,-.5055;.7093,2.6798,.1758;1.4186,2.1585,.6117;.5656,3.4409,.7516; 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/ CONF168 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 35 375.9497275292 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) -0.0170997809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980903 0.000000 0.981022 1.566831 0.000000 4.146409 3.559171 4.304250 0.000000 2.730760 3.044537 3.050927 3.465987 0.000000 3.173139 3.304988 3.701270 3.399540 0.965191 0.000000 2.799078 3.243443 1.819459 5.143402 4.178265 5.017772 0.000000 3.270023 3.672994 2.351861 4.866731 3.971935 4.864684 0.982402 0.000000 1.753445 2.162616 2.184972 3.571671 0.988381 1.551812 3.572300 3.581862 0.000000 3.235378 3.863880 2.324577 6.009679 4.591857 5.466010 0.965109 1.546366 3.990935 0.000000 4.485158 3.760350 4.792594 0.978654 4.018340 3.757802 5.818200 5.656634 4.048560 6.687560 0.000000 5.230743 4.451888 5.444594 1.543743 4.907965 4.699337 6.298096 6.110815 4.927055 7.213463 0.965413 0.000000 4.490068 4.783149 3.756547 4.676284 4.083472 4.953545 2.790076 1.811086 4.125549 3.227851 5.615852 5.990840 0.000000 4.142557 4.290800 3.550524 3.722461 3.506868 4.288450 3.024426 2.151564 3.620515 3.651884 4.675233 5.056620 0.978901 0.000000 5.223906 5.418130 4.440777 5.043562 4.962494 5.793812 3.270920 2.337553 4.990006 3.735585 5.977848 6.211079 0.965390 1.543745 0.000000 3.568414 3.365929 3.367754 1.873782 2.754596 3.208462 3.734770 3.231540 2.892254 4.543848 2.823850 3.301303 2.820841 1.868782 3.287816 0.000000 3.092656 3.052961 3.056554 2.192688 1.772875 2.274341 3.733793 3.307237 2.038745 4.425769 3.031989 3.729210 3.062606 2.214457 3.748908 0.987218 0.000000 3.036605 2.736281 2.745224 2.097113 3.059093 3.554315 3.119882 2.800221 2.870005 4.013316 2.898676 3.326316 2.897307 2.094398 3.310437 0.967426 1.538797 0.000000 2.799207 1.820903 3.253859 3.024067 4.142591 4.095720 4.621410 4.949647 3.514774 5.395137 2.791724 3.274028 5.799217 5.122775 6.257539 3.724965 3.712515 3.101172 0.000000 3.267404 2.354357 3.683532 2.152013 3.923433 3.784220 4.958049 5.101430 3.511945 5.789338 1.812996 2.340129 5.645030 4.853337 6.080087 3.226290 3.282165 2.787995 0.982269 0.000000 3.230171 2.324134 3.867608 3.655965 4.554336 4.342696 5.389027 5.779143 3.925259 6.089743 3.230781 3.734328 6.672952 5.993524 7.176924 4.539622 4.408589 3.997759 0.965122 1.546468 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:-.0161,1.9801,.5149;.7519,1.7438,-.0477;-.8142,1.7357,-.0006;1.8486,-1.6329,-.2989;.0596,-.1219,2.2564;.9453,-.175,2.6363;-2.3554,1.2782,-.8525;-2.5846,.3403,-.6712;.0577,.7076,1.719;-3.0866,1.7912,-.487;2.7925,-1.395,-.4002;3.0891,-1.8701,-1.1866;-2.8228,-1.4219,-.3275;-1.8734,-1.6445,-.2423;-3.1215,-1.8907,-1.1168;-.0128,-1.5336,-.1079;.0148,-1.1011,.7791;-.0235,-.7907,-.7275;2.2649,1.2899,-.9536;2.516,.3592,-.7649;3.0015,1.821,-.6267; 1.3421156 0.8214406 0.6941049 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= 2.79D-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 -535.355883160512 -535.355883161 1 5.334982933944e+02 -2.017549404639e+03 5.727539462175e+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. PT51.200S Mon Apr 24 20:25:39 2023 -19.13073 -19.12753 -19.12706 -19.12340 -19.12314 -19.12241 -19.11121 -1.02912 -1.01895 -1.01511 -1.01326 -1.00572 -1.00193 -0.99121 -0.53926 -0.53717 -0.53396 -0.52860 -0.52713 -0.52495 -0.52430 -0.42805 -0.42074 -0.41709 -0.40015 -0.39507 -0.39133 -0.37459 -0.33185 -0.32738 -0.32503 -0.32391 -0.32235 -0.32014 -0.31278 0.00370 0.03814 0.05592 0.05707 0.07649 0.08109 0.10997 0.11248 0.11748 0.13135 0.14065 0.14110 0.15131 0.15756 0.16255 0.17147 0.17534 0.18193 0.18794 0.19385 0.20051 0.21278 0.22312 0.22941 0.23506 0.24426 0.24952 0.26064 0.26640 0.27110 0.27677 0.28402 0.28736 0.30175 0.32396 0.34737 0.36006 0.36410 0.38613 0.40201 0.44910 0.48366 0.50368 0.50807 0.51472 0.52160 0.53953 0.55221 0.56650 0.57463 0.58996 0.60574 0.63379 0.63864 0.65205 0.67628 0.92174 0.93955 0.95374 0.95890 0.97482 0.97753 1.00354 1.00761 1.01091 1.03225 1.03481 1.04132 1.06118 1.06903 1.07887 1.08845 1.09859 1.10752 1.11524 1.12579 1.16198 1.22408 1.23071 1.24050 1.26295 1.26895 1.28692 1.28916 1.30167 1.32251 1.33560 1.34635 1.35389 1.36792 1.38225 1.39085 1.40467 1.45011 1.45697 1.48348 1.48984 1.53332 1.54661 1.56870 1.59007 1.61463 1.63313 1.65303 1.69151 1.70628 1.72940 1.74647 1.75353 1.77572 1.80786 1.82618 2.00916 2.01739 2.03288 2.03986 2.04238 2.08217 2.24186 2.26940 2.28467 2.30332 2.31858 2.37160 2.40303 2.43061 2.54372 2.56893 2.58831 2.58957 2.62751 2.64846 2.69552 2.69970 2.71619 2.72329 2.75344 2.76498 2.79332 2.83169 3.07087 3.07524 3.08614 3.09303 3.09697 3.10347 3.12128 3.13207 3.13524 3.14225 3.16061 3.16660 3.17809 3.19490 3.28348 3.29585 3.30286 3.32030 3.33173 3.34468 3.37491 3.68582 3.69497 3.70157 3.71380 3.73467 3.74608 3.76750 3.89513 3.90195 3.90889 3.91574 3.91796 3.94412 3.96035 4.98453 4.99690 5.00336 5.00554 5.02924 5.04345 5.18178 5.32759 5.37088 5.37546 5.39819 5.43173 5.43760 5.47193 5.65401 5.65635 5.66691 5.67168 5.67704 5.68245 5.74334 49.86044 49.86840 49.87295 49.90657 49.91299 49.92700 49.95142 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 -0.810828 0.409438 0.412014 0.401008 -0.745852 0.317918 -0.744519 0.422125 0.415240 0.318160 -0.730808 0.324447 -0.730939 0.399632 0.323487 -0.716035 0.420715 0.317346 -0.740481 0.420475 0.317457 0.00000 1.9600 -2.2076 -2.9275 4.1576 -35.9865 -51.2103 -50.5514 -0.2812 5.0236 8.7524 9.9295 -5.2942 -4.6353 -0.2812 5.0236 8.7524 1.6429 -16.6620 -3.7838 1.2730 21.8910 -24.7912 15.8758 -20.1946 -16.7633 -2.2762 -979.7907 -631.6882 -369.4118 -1.8148 2.9168 0.9092 15.5169 43.0653 28.9546 -189.3965 -220.4590 -156.2187 82.8240 -0.6283 -4.0160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF168 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3558832 RMSD=1.806e-09 Dipole=1.5581281,0.2605032,-0.4241597 Quadrupole=1.9329206,-3.036322,1.1034014,1.6505084,0.3374902,9.345934 PG=C01 [X(H14O7)] 0 -1.6609494826 1.1923685761 0.1028660951 0 -0.828570986 1.7103434913 0.0709624516 0 -1.6671520956 0.6404064632 -0.7081237288 0 2.2754808696 0.2165047974 0.9659504686 0 -0.9253288639 -0.6976227967 1.9314840834 0 -0.5979695765 -0.2502429495 2.7215983456 0 -1.7558508624 -0.4574039358 -2.1563551875 0 -1.2901326579 -1.3035959158 -1.9769665267 0 -1.2702269339 0.0233452663 1.3499790644 0 -2.6753954075 -0.704559403 -2.3137922728 0 2.6482049178 1.0414716567 1.3377986444 0 3.5070383634 1.1455913226 0.9093279203 0 -0.3156130514 -2.7652581362 -1.5366384267 0 0.3026747604 -2.3049857781 -0.9332173615 0 0.2274620892 -3.0554920506 -2.2801515552 0 1.13853607 -1.0201797365 0.135873891 0 0.4338234626 -0.9651558302 0.825041244 0 0.8888963533 -0.3403183277 -0.5055163369 0 0.7092673241 2.679753041 0.1757833409 0 1.4185924578 2.1585155327 0.6116983125 0 0.5655926752 3.4408516534 0.7515845559 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:-1.6609,1.1924,.1029;-.8286,1.7103,.071;-1.6672,.6404,-.7081;2.2755,.2165,.9659;-.9253,-.6976,1.9315;-.598,-.2502,2.7216;-1.7559,-.4574,-2.1564;-1.2901,-1.3036,-1.977;-1.2702,.0233,1.35;-2.6754,-.7046,-2.3138;2.6482,1.0415,1.3378;3.507,1.1456,.9093;-.3156,-2.7653,-1.5366;.3027,-2.305,-.9332;.2275,-3.0555,-2.2802;1.1385,-1.0202,.1359;.4338,-.9652,.825;.8889,-.3403,-.5055;.7093,2.6798,.1758;1.4186,2.1585,.6117;.5656,3.4409,.7516; 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/ CONF168 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 35 375.9497275292 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) -0.0170997809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980903 0.000000 0.981022 1.566831 0.000000 4.146409 3.559171 4.304250 0.000000 2.730760 3.044537 3.050927 3.465987 0.000000 3.173139 3.304988 3.701270 3.399540 0.965191 0.000000 2.799078 3.243443 1.819459 5.143402 4.178265 5.017772 0.000000 3.270023 3.672994 2.351861 4.866731 3.971935 4.864684 0.982402 0.000000 1.753445 2.162616 2.184972 3.571671 0.988381 1.551812 3.572300 3.581862 0.000000 3.235378 3.863880 2.324577 6.009679 4.591857 5.466010 0.965109 1.546366 3.990935 0.000000 4.485158 3.760350 4.792594 0.978654 4.018340 3.757802 5.818200 5.656634 4.048560 6.687560 0.000000 5.230743 4.451888 5.444594 1.543743 4.907965 4.699337 6.298096 6.110815 4.927055 7.213463 0.965413 0.000000 4.490068 4.783149 3.756547 4.676284 4.083472 4.953545 2.790076 1.811086 4.125549 3.227851 5.615852 5.990840 0.000000 4.142557 4.290800 3.550524 3.722461 3.506868 4.288450 3.024426 2.151564 3.620515 3.651884 4.675233 5.056620 0.978901 0.000000 5.223906 5.418130 4.440777 5.043562 4.962494 5.793812 3.270920 2.337553 4.990006 3.735585 5.977848 6.211079 0.965390 1.543745 0.000000 3.568414 3.365929 3.367754 1.873782 2.754596 3.208462 3.734770 3.231540 2.892254 4.543848 2.823850 3.301303 2.820841 1.868782 3.287816 0.000000 3.092656 3.052961 3.056554 2.192688 1.772875 2.274341 3.733793 3.307237 2.038745 4.425769 3.031989 3.729210 3.062606 2.214457 3.748908 0.987218 0.000000 3.036605 2.736281 2.745224 2.097113 3.059093 3.554315 3.119882 2.800221 2.870005 4.013316 2.898676 3.326316 2.897307 2.094398 3.310437 0.967426 1.538797 0.000000 2.799207 1.820903 3.253859 3.024067 4.142591 4.095720 4.621410 4.949647 3.514774 5.395137 2.791724 3.274028 5.799217 5.122775 6.257539 3.724965 3.712515 3.101172 0.000000 3.267404 2.354357 3.683532 2.152013 3.923433 3.784220 4.958049 5.101430 3.511945 5.789338 1.812996 2.340129 5.645030 4.853337 6.080087 3.226290 3.282165 2.787995 0.982269 0.000000 3.230171 2.324134 3.867608 3.655965 4.554336 4.342696 5.389027 5.779143 3.925259 6.089743 3.230781 3.734328 6.672952 5.993524 7.176924 4.539622 4.408589 3.997759 0.965122 1.546468 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:-.0161,1.9801,.5149;.7519,1.7438,-.0477;-.8142,1.7357,-.0006;1.8486,-1.6329,-.2989;.0596,-.1219,2.2564;.9453,-.175,2.6363;-2.3554,1.2782,-.8525;-2.5846,.3403,-.6712;.0577,.7076,1.719;-3.0866,1.7912,-.487;2.7925,-1.395,-.4002;3.0891,-1.8701,-1.1866;-2.8228,-1.4219,-.3275;-1.8734,-1.6445,-.2423;-3.1215,-1.8907,-1.1168;-.0128,-1.5336,-.1079;.0148,-1.1011,.7791;-.0235,-.7907,-.7275;2.2649,1.2899,-.9536;2.516,.3592,-.7649;3.0015,1.821,-.6267; 1.3421156 0.8214406 0.6941049 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= 2.79D-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 -535.355883160512 -535.355883161 1 5.334982933943e+02 -2.017549404639e+03 5.727539462175e+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 7.7150 160.71 0.0285 0.000 35 36 0.69501 -535.072361536 2 Singlet-A 7.8807 157.33 0.1236 0.000 32 37 0.12944 33 36 0.11170 34 36 0.66791 3 Singlet-A 7.9331 156.29 0.0343 0.000 33 36 0.67106 34 36 -0.11191 4 Singlet-A 7.9858 155.26 0.0405 0.000 29 36 0.11095 31 36 -0.12199 32 36 0.65544 34 37 0.14330 5 Singlet-A 8.0249 154.50 0.0893 0.000 30 36 0.10561 31 36 0.64684 32 36 0.12504 6 Singlet-A 8.1028 153.01 0.1870 0.000 30 36 0.66141 31 37 -0.14541 7 Singlet-A 8.1385 152.34 0.0265 0.000 29 36 0.65863 30 37 -0.12875 31 36 0.11283 8 Singlet-A 8.7973 140.93 0.0026 0.000 35 37 0.67825 9 Singlet-A 8.8883 139.49 0.0133 0.000 32 36 -0.17334 33 37 -0.13704 34 37 0.59209 10 Singlet-A 8.9805 138.06 0.0276 0.000 30 40 0.10339 32 37 0.58515 34 36 -0.14915 34 39 -0.13077 34 41 0.10997 35 39 0.11027 11 Singlet-A 9.0115 137.58 0.0364 0.000 29 37 0.10232 30 36 0.15982 30 37 -0.22599 31 37 0.52065 33 37 -0.14404 34 37 -0.12310 12 Singlet-A 9.0166 137.51 0.0202 0.000 30 37 -0.11357 31 38 -0.10120 31 39 -0.12837 32 37 -0.14161 33 37 0.50028 33 39 -0.20573 34 37 0.12718 35 38 0.13488 35 39 0.23320 13 Singlet-A 9.0735 136.64 0.0022 0.000 30 37 0.51111 31 36 0.14045 31 37 0.16991 32 40 0.10667 33 39 -0.20160 34 38 -0.14979 35 38 0.15865 35 39 0.13412 14 Singlet-A 9.1502 135.50 0.0441 0.000 30 37 -0.14666 31 37 -0.22477 33 37 -0.33760 35 38 0.40831 35 39 0.32003 15 Singlet-A 9.2040 134.71 0.0156 0.000 28 36 0.15716 33 37 0.16622 35 38 0.48832 35 39 -0.40290 16 Singlet-A 9.2821 133.57 0.0058 0.000 28 36 -0.12924 29 37 0.50143 30 38 0.11244 31 39 0.14480 33 37 0.12869 33 39 0.25721 35 39 0.21451 17 Singlet-A 9.3320 132.86 0.0225 0.000 29 37 -0.35509 30 37 0.13433 31 37 0.20536 33 38 0.17197 33 39 0.39838 34 38 0.14069 35 39 0.19187 18 Singlet-A 9.3675 132.36 0.0089 0.000 28 36 0.37224 30 37 0.16456 31 37 -0.12385 32 37 -0.11363 32 40 -0.12554 34 38 0.40301 34 39 -0.21796 19 Singlet-A 9.3792 132.19 0.0285 0.000 28 36 0.45787 30 37 -0.14447 32 38 0.16317 34 37 0.10402 34 38 -0.35166 34 39 0.12817 35 39 0.15161 20 Singlet-A 9.4348 131.41 0.0128 0.000 30 38 -0.13485 30 40 -0.13624 31 38 -0.24980 32 37 0.19254 32 38 0.30799 32 39 -0.19900 33 38 0.26412 34 38 0.19676 34 39 0.22153 PT2017.300S Mon Apr 24 20:29:53 2023 -19.13073 -19.12753 -19.12706 -19.12340 -19.12314 -19.12241 -19.11121 -1.02912 -1.01895 -1.01511 -1.01326 -1.00572 -1.00193 -0.99121 -0.53926 -0.53717 -0.53396 -0.52860 -0.52713 -0.52495 -0.52430 -0.42805 -0.42074 -0.41709 -0.40015 -0.39507 -0.39133 -0.37459 -0.33185 -0.32738 -0.32503 -0.32391 -0.32235 -0.32014 -0.31278 0.00370 0.03814 0.05592 0.05707 0.07649 0.08109 0.10997 0.11248 0.11748 0.13135 0.14065 0.14110 0.15131 0.15756 0.16255 0.17147 0.17534 0.18193 0.18794 0.19385 0.20051 0.21278 0.22312 0.22941 0.23506 0.24426 0.24952 0.26064 0.26640 0.27110 0.27677 0.28402 0.28736 0.30175 0.32396 0.34737 0.36006 0.36410 0.38613 0.40201 0.44910 0.48366 0.50368 0.50807 0.51472 0.52160 0.53953 0.55221 0.56650 0.57463 0.58996 0.60574 0.63379 0.63864 0.65205 0.67628 0.92174 0.93955 0.95374 0.95890 0.97482 0.97753 1.00354 1.00761 1.01091 1.03225 1.03481 1.04132 1.06118 1.06903 1.07887 1.08845 1.09859 1.10752 1.11524 1.12579 1.16198 1.22408 1.23071 1.24050 1.26295 1.26895 1.28692 1.28916 1.30167 1.32251 1.33560 1.34635 1.35389 1.36792 1.38225 1.39085 1.40467 1.45011 1.45697 1.48348 1.48984 1.53332 1.54661 1.56870 1.59007 1.61463 1.63313 1.65303 1.69151 1.70628 1.72940 1.74647 1.75353 1.77572 1.80786 1.82618 2.00916 2.01739 2.03288 2.03986 2.04238 2.08217 2.24186 2.26940 2.28467 2.30332 2.31858 2.37160 2.40303 2.43061 2.54372 2.56893 2.58831 2.58957 2.62751 2.64846 2.69552 2.69970 2.71619 2.72329 2.75344 2.76498 2.79332 2.83169 3.07087 3.07524 3.08614 3.09303 3.09697 3.10347 3.12128 3.13207 3.13524 3.14225 3.16061 3.16660 3.17809 3.19490 3.28348 3.29585 3.30286 3.32030 3.33173 3.34468 3.37491 3.68582 3.69497 3.70157 3.71380 3.73467 3.74608 3.76750 3.89513 3.90195 3.90889 3.91574 3.91796 3.94412 3.96035 4.98453 4.99690 5.00336 5.00554 5.02924 5.04345 5.18178 5.32759 5.37088 5.37546 5.39819 5.43173 5.43760 5.47193 5.65401 5.65635 5.66691 5.67168 5.67704 5.68245 5.74334 49.86044 49.86840 49.87295 49.90657 49.91299 49.92700 49.95142 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 -0.810828 0.409438 0.412014 0.401008 -0.745852 0.317918 -0.744519 0.422125 0.415240 0.318160 -0.730808 0.324447 -0.730939 0.399632 0.323487 -0.716035 0.420715 0.317346 -0.740481 0.420475 0.317457 -0.00000 1.9600 -2.2076 -2.9275 4.1576 -35.9865 -51.2103 -50.5514 -0.2812 5.0236 8.7524 9.9295 -5.2942 -4.6353 -0.2812 5.0236 8.7524 1.6429 -16.6620 -3.7838 1.2730 21.8910 -24.7912 15.8758 -20.1946 -16.7633 -2.2762 -979.7907 -631.6882 -369.4118 -1.8148 2.9168 0.9092 15.5169 43.0653 28.9546 -189.3965 -220.4590 -156.2187 82.8240 -0.6283 -4.0160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF168 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3558832 RMSD=1.806e-09 PG=C01 [X(H14O7)] 0 -1.6609494826 1.1923685761 0.1028660951 0 -0.828570986 1.7103434913 0.0709624516 0 -1.6671520956 0.6404064632 -0.7081237288 0 2.2754808696 0.2165047974 0.9659504686 0 -0.9253288639 -0.6976227967 1.9314840834 0 -0.5979695765 -0.2502429495 2.7215983456 0 -1.7558508624 -0.4574039358 -2.1563551875 0 -1.2901326579 -1.3035959158 -1.9769665267 0 -1.2702269339 0.0233452663 1.3499790644 0 -2.6753954075 -0.704559403 -2.3137922728 0 2.6482049178 1.0414716567 1.3377986444 0 3.5070383634 1.1455913226 0.9093279203 0 -0.3156130514 -2.7652581362 -1.5366384267 0 0.3026747604 -2.3049857781 -0.9332173615 0 0.2274620892 -3.0554920506 -2.2801515552 0 1.13853607 -1.0201797365 0.135873891 0 0.4338234626 -0.9651558302 0.825041244 0 0.8888963533 -0.3403183277 -0.5055163369 0 0.7092673241 2.679753041 0.1757833409 0 1.4185924578 2.1585155327 0.6116983125 0 0.5655926752 3.4408516534 0.7515845559 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:-1.6609,1.1924,.1029;-.8286,1.7103,.071;-1.6672,.6404,-.7081;2.2755,.2165,.9659;-.9253,-.6976,1.9315;-.598,-.2502,2.7216;-1.7559,-.4574,-2.1564;-1.2901,-1.3036,-1.977;-1.2702,.0233,1.35;-2.6754,-.7046,-2.3138;2.6482,1.0415,1.3378;3.507,1.1456,.9093;-.3156,-2.7653,-1.5366;.3027,-2.305,-.9332;.2275,-3.0555,-2.2802;1.1385,-1.0202,.1359;.4338,-.9652,.825;.8889,-.3403,-.5055;.7093,2.6798,.1758;1.4186,2.1585,.6117;.5656,3.4409,.7516; 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/ CONF168 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 35 375.9497275292 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) -0.0170997809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980903 0.000000 0.981022 1.566831 0.000000 4.146409 3.559171 4.304250 0.000000 2.730760 3.044537 3.050927 3.465987 0.000000 3.173139 3.304988 3.701270 3.399540 0.965191 0.000000 2.799078 3.243443 1.819459 5.143402 4.178265 5.017772 0.000000 3.270023 3.672994 2.351861 4.866731 3.971935 4.864684 0.982402 0.000000 1.753445 2.162616 2.184972 3.571671 0.988381 1.551812 3.572300 3.581862 0.000000 3.235378 3.863880 2.324577 6.009679 4.591857 5.466010 0.965109 1.546366 3.990935 0.000000 4.485158 3.760350 4.792594 0.978654 4.018340 3.757802 5.818200 5.656634 4.048560 6.687560 0.000000 5.230743 4.451888 5.444594 1.543743 4.907965 4.699337 6.298096 6.110815 4.927055 7.213463 0.965413 0.000000 4.490068 4.783149 3.756547 4.676284 4.083472 4.953545 2.790076 1.811086 4.125549 3.227851 5.615852 5.990840 0.000000 4.142557 4.290800 3.550524 3.722461 3.506868 4.288450 3.024426 2.151564 3.620515 3.651884 4.675233 5.056620 0.978901 0.000000 5.223906 5.418130 4.440777 5.043562 4.962494 5.793812 3.270920 2.337553 4.990006 3.735585 5.977848 6.211079 0.965390 1.543745 0.000000 3.568414 3.365929 3.367754 1.873782 2.754596 3.208462 3.734770 3.231540 2.892254 4.543848 2.823850 3.301303 2.820841 1.868782 3.287816 0.000000 3.092656 3.052961 3.056554 2.192688 1.772875 2.274341 3.733793 3.307237 2.038745 4.425769 3.031989 3.729210 3.062606 2.214457 3.748908 0.987218 0.000000 3.036605 2.736281 2.745224 2.097113 3.059093 3.554315 3.119882 2.800221 2.870005 4.013316 2.898676 3.326316 2.897307 2.094398 3.310437 0.967426 1.538797 0.000000 2.799207 1.820903 3.253859 3.024067 4.142591 4.095720 4.621410 4.949647 3.514774 5.395137 2.791724 3.274028 5.799217 5.122775 6.257539 3.724965 3.712515 3.101172 0.000000 3.267404 2.354357 3.683532 2.152013 3.923433 3.784220 4.958049 5.101430 3.511945 5.789338 1.812996 2.340129 5.645030 4.853337 6.080087 3.226290 3.282165 2.787995 0.982269 0.000000 3.230171 2.324134 3.867608 3.655965 4.554336 4.342696 5.389027 5.779143 3.925259 6.089743 3.230781 3.734328 6.672952 5.993524 7.176924 4.539622 4.408589 3.997759 0.965122 1.546468 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:-.0161,1.9801,.5149;.7519,1.7438,-.0477;-.8142,1.7357,-.0006;1.8486,-1.6329,-.2989;.0596,-.1219,2.2564;.9453,-.175,2.6363;-2.3554,1.2782,-.8525;-2.5846,.3403,-.6712;.0577,.7076,1.719;-3.0866,1.7912,-.487;2.7925,-1.395,-.4002;3.0891,-1.8701,-1.1866;-2.8228,-1.4219,-.3275;-1.8734,-1.6445,-.2423;-3.1215,-1.8907,-1.1168;-.0128,-1.5336,-.1079;.0148,-1.1011,.7791;-.0235,-.7907,-.7275;2.2649,1.2899,-.9536;2.516,.3592,-.7649;3.0015,1.821,-.6267; 1.3421156 0.8214406 0.6941049 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= 1.77D-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 -535.361361338273 -535.375749798381 -0.014388460108 -535.375820978442 -0.000071180061 -535.375835789736 -0.000014811293 -535.375843665835 -0.000007876100 -535.375843717943 -0.000000052108 -535.375843720550 -0.000000002607 -535.375843721205 -0.000000000655 -535.375843721 8 5.334487007359e+02 -2.017693571112e+03 5.729277447883e+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. PT577.800S Mon Apr 24 20:31:06 2023 -19.13035 -19.12724 -19.12681 -19.12310 -19.12286 -19.12208 -19.11098 -1.02777 -1.01779 -1.01390 -1.01205 -1.00457 -1.00060 -0.99004 -0.53800 -0.53580 -0.53264 -0.52738 -0.52583 -0.52371 -0.52308 -0.42817 -0.42084 -0.41724 -0.40037 -0.39526 -0.39155 -0.37492 -0.33194 -0.32766 -0.32526 -0.32411 -0.32245 -0.32030 -0.31296 0.00318 0.03656 0.05428 0.05591 0.07448 0.08042 0.10853 0.11098 0.11666 0.13024 0.13934 0.14021 0.14980 0.15601 0.16079 0.17030 0.17318 0.18090 0.18579 0.19179 0.19764 0.20833 0.21662 0.22652 0.23074 0.24171 0.24491 0.25762 0.26335 0.26808 0.27285 0.28114 0.28548 0.29763 0.31437 0.33684 0.34357 0.34487 0.37014 0.38332 0.43428 0.45367 0.48532 0.48965 0.49459 0.49821 0.50396 0.52057 0.52570 0.53684 0.54896 0.55835 0.56517 0.57242 0.58166 0.58682 0.61295 0.62820 0.64648 0.66281 0.67022 0.67826 0.70212 0.71026 0.72045 0.72564 0.74015 0.75278 0.75770 0.78062 0.78365 0.79449 0.82007 0.82595 0.82920 0.84051 0.85337 0.86890 0.87577 0.88406 0.89273 0.90957 0.92943 0.93446 0.94633 0.95504 0.96122 0.96756 0.97942 0.98777 0.99144 1.01496 1.01698 1.03001 1.03965 1.04541 1.04808 1.05997 1.07251 1.07503 1.08839 1.09667 1.10417 1.12620 1.13463 1.13546 1.14565 1.14835 1.15203 1.17429 1.18968 1.20007 1.20275 1.20881 1.23453 1.25341 1.28259 1.29257 1.30186 1.30889 1.31951 1.34584 1.35772 1.38089 1.40113 1.40792 1.42611 1.44912 1.45330 1.47058 1.50140 1.51296 1.51767 1.54086 1.55629 1.56930 1.57663 1.59173 1.59806 1.62457 1.64332 1.66101 1.66927 1.67328 1.77648 1.78164 1.79355 1.84962 1.86809 1.87841 1.90932 1.96875 2.01083 2.08534 2.15081 2.18076 2.19562 2.22839 2.24088 2.32901 2.34625 2.66936 2.68543 2.71080 2.73089 2.74155 2.75091 2.75277 2.77018 2.77813 2.82010 2.84006 2.85666 2.88869 2.97302 3.04320 3.11779 3.12158 3.13721 3.15134 3.17442 3.17931 3.20655 3.22485 3.24267 3.24950 3.26751 3.28065 3.28700 3.29575 3.32173 3.33419 3.35797 3.36436 3.37910 3.41211 3.44141 3.44446 3.46707 3.48062 3.49053 3.49908 3.50341 3.51736 3.53020 3.53593 3.56767 3.57122 3.61819 3.75495 3.77902 3.78097 3.80438 3.81605 3.83378 3.88223 3.91482 4.00404 4.01050 4.02165 4.02613 4.04388 4.05723 4.12392 4.14668 4.15722 4.16563 4.19153 4.21281 4.24472 4.24599 4.30815 4.31810 4.32075 4.33717 4.35235 4.36916 4.40163 4.63207 4.63276 4.64100 4.64608 4.65533 4.71435 4.72059 4.83910 4.85200 4.85289 4.86593 4.87285 4.88352 4.99124 5.01879 5.02422 5.03298 5.04109 5.05325 5.08217 5.08743 5.12768 5.13030 5.14615 5.15712 5.17987 5.19211 5.21108 5.24400 5.25967 5.28333 5.29187 5.29938 5.30257 5.32584 5.33058 5.35092 5.35723 5.36662 5.37660 5.38334 5.39462 5.40287 5.42202 5.42618 5.44917 5.46115 5.47704 5.52546 5.57683 5.58234 5.58837 5.59614 5.60083 5.60975 5.61831 5.64535 5.65255 5.66854 5.69742 5.70340 5.72318 5.73318 5.76271 5.78621 5.80921 5.85718 5.88313 5.91687 5.92800 6.92014 6.93278 6.93761 6.96610 6.97948 7.00057 7.00174 7.00909 7.02163 7.03133 7.04224 7.06734 7.07831 7.12168 14.35876 14.36065 14.36645 14.36943 14.37556 14.38104 14.38285 14.38759 14.39040 14.39343 14.40072 14.41142 14.42213 14.42595 14.43395 14.44158 14.45641 14.46290 14.47022 14.47820 14.48751 14.66235 14.66476 14.67188 14.67748 14.68828 14.71195 14.80937 15.06295 15.06438 15.06684 15.06737 15.07265 15.07497 15.08073 49.99454 49.99503 49.99863 50.01838 50.02478 50.05270 50.06964 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 -0.861662 0.447906 0.446720 0.459700 -0.796627 0.289361 -0.774418 0.473830 0.480927 0.299610 -0.768389 0.297290 -0.770909 0.461609 0.297364 -0.754437 0.463568 0.308277 -0.769903 0.471436 0.298746 -0.00000 1.8568 -2.1742 -2.7853 3.9916 -35.7247 -50.5731 -49.9824 -0.2671 4.7853 8.3330 9.7021 -5.1464 -4.5557 -0.2671 4.7853 8.3330 1.5669 -15.5641 -3.4513 1.1816 20.8813 -23.4545 15.1874 -19.7885 -16.1390 -2.2007 -972.4624 -626.9487 -365.4564 -1.7255 2.6748 0.9419 15.7968 41.2655 26.8677 -189.3276 -219.6209 -154.7115 80.3875 -0.7612 -3.9142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF168 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3758437 RMSD=8.553e-09 Dipole=1.5015592,0.2259493,-0.400622 Quadrupole=1.8272223,-2.8536551,1.0264329,1.6596651,0.4044281,8.9980512 PG=C01 [X(H14O7)] 0 -1.6609494826 1.1923685761 0.1028660951 0 -0.828570986 1.7103434913 0.0709624516 0 -1.6671520956 0.6404064632 -0.7081237288 0 2.2754808696 0.2165047974 0.9659504686 0 -0.9253288639 -0.6976227967 1.9314840834 0 -0.5979695765 -0.2502429495 2.7215983456 0 -1.7558508624 -0.4574039358 -2.1563551875 0 -1.2901326579 -1.3035959158 -1.9769665267 0 -1.2702269339 0.0233452663 1.3499790644 0 -2.6753954075 -0.704559403 -2.3137922728 0 2.6482049178 1.0414716567 1.3377986444 0 3.5070383634 1.1455913226 0.9093279203 0 -0.3156130514 -2.7652581362 -1.5366384267 0 0.3026747604 -2.3049857781 -0.9332173615 0 0.2274620892 -3.0554920506 -2.2801515552 0 1.13853607 -1.0201797365 0.135873891 0 0.4338234626 -0.9651558302 0.825041244 0 0.8888963533 -0.3403183277 -0.5055163369 0 0.7092673241 2.679753041 0.1757833409 0 1.4185924578 2.1585155327 0.6116983125 0 0.5655926752 3.4408516534 0.7515845559