Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF57 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:-2.1249,.0387,.2356;-3.0079,.3316,.4829;-1.5113,.7611,.5041;.579,1.6748,-.9081;-.1582,1.7782,.8587;-.2615,2.4992,1.4876;-1.2517,-.343,-2.3623;-1.6636,-.2237,-1.4835;.4327,1.1099,1.2925;-.8369,-1.2096,-2.315;.8989,1.3238,-1.7556;.1626,.752,-2.0562;2.559,-.5528,-.6726;2.1795,-1.3932,-.947;1.9972,.1219,-1.1182;-.8171,-1.9631,1.656;-1.1883,-1.9831,2.5436;-1.3739,-1.3194,1.1758;1.3558,-.2141,1.797;1.8496,-.3759,.9651;.6451,-.8875,1.7938; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071441/Gau-11955.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071441/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF5 #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/ CONF57 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 4 5 5 7 7 7 9 11 11 13 13 13 16 16 16 19 19 2 3 8 18 5 5 11 6 9 8 10 12 19 12 15 14 15 20 17 18 21 20 21 0.9626 0.9852 1.7992 1.8145 1.7296 1.9173 0.9714 0.9623 0.9919 0.9778 0.9619 1.8147 1.6911 0.9795 1.7484 0.9621 0.9846 1.7935 0.9622 0.9773 1.8205 0.9809 0.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 8 5 3 3 3 4 4 6 8 8 10 4 4 12 14 14 15 17 17 18 9 9 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 11 4 6 9 6 9 9 10 12 12 12 15 15 15 20 20 18 21 21 20 21 21 106.1462 121.6695 118.3164 101.9824 98.6214 106.2527 161.8055 94.5965 119.3782 99.1813 133.1551 97.9073 106.4393 104.3186 95.913 101.4928 103.365 97.8861 100.5359 104.1475 100.9836 96.8894 104.3048 104.6134 96.0643 98.6821 98.1205 104.4261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 7 11 1 13 16 1 1 5 7 11 1 13 16 3 8 9 12 15 18 20 21 3 8 9 12 15 18 20 21 5 7 19 11 13 16 19 19 5 7 19 11 13 16 19 19 12 4 7 3 9 9 1 3 12 4 7 3 9 9 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.5887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4289 169.4773 172.3207 174.1334 170.2844 172.5577 171.7952 190.0698 174.6638 180.5004 177.1763 178.5854 183.9386 183.5188 180.7036 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 8 8 8 18 18 18 2 2 3 3 18 18 2 2 3 3 8 8 11 11 11 5 5 3 3 4 4 6 6 8 8 10 10 4 4 12 12 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 4 6 9 4 6 9 4 6 9 10 12 10 12 10 12 17 21 17 21 17 21 3 6 9 12 15 20 21 20 21 20 21 4 15 4 15 14 20 14 20 9 21 9 21 9 20 9 20 -130.5981 17.0635 131.2578 -0.8321 146.8295 -98.9761 106.0623 -106.276 7.9183 -131.8696 126.3057 110.9255 9.1008 9.4231 -92.4017 -24.1794 -129.3707 88.4861 -16.7052 -167.4898 87.3189 -47.5801 173.8276 52.3692 50.2243 -52.6402 96.6286 -8.628 1.7176 -103.539 -138.8323 115.9111 -8.7451 90.7095 -114.0416 -14.587 115.1238 12.9589 10.3646 -91.8002 -112.2405 -12.9671 -6.961 92.3124 -94.0141 166.272 11.7783 -87.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 391.2559381543 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= 3.25D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 30 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00159 0.00228 0.00322 0.00420 0.00544 0.00670 0.00806 0.01013 0.01277 0.01595 0.01736 0.02162 0.02249 0.02496 0.03594 0.03835 0.04097 0.04528 0.04720 0.04831 0.04869 0.05050 0.05215 0.05289 0.05653 0.05910 0.05952 0.06193 0.06321 0.06543 0.06730 0.07003 0.07079 0.07451 0.07782 0.07969 0.08132 0.08984 0.09515 0.10336 0.10852 0.12967 0.44871 0.46672 0.47360 0.49181 0.49583 0.50693 0.51088 0.51757 0.53989 0.54979 0.55054 0.55387 0.56037 0.66007 -9.40479149e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.82410 1.85981 3.40613 3.42333 3.36711 3.51676 1.84675 1.82309 1.86832 1.85453 1.82371 3.47534 3.33002 1.85237 3.36606 1.82368 1.86318 3.45171 1.82364 1.85376 3.46668 1.85431 1.85300 1.85673 2.08850 2.07865 1.81708 1.74546 1.82965 2.89766 1.60352 2.15288 1.77152 2.24682 1.74070 1.86509 1.83425 1.65247 1.92086 1.81097 1.70309 1.81748 1.83397 1.89422 1.69506 1.83598 1.91467 1.71150 1.71284 1.70953 1.83022 2.97273 2.97598 2.89849 2.98658 3.01101 2.97199 3.03889 2.99702 3.36248 3.12979 3.14375 3.12740 3.17183 3.26646 3.24913 3.15574 -2.26687 0.20752 2.27676 -0.00584 2.46854 -1.74541 1.83642 -1.97238 0.09686 -2.08892 2.26455 2.14862 0.21890 0.34160 -1.58811 -0.33193 -2.28284 1.67227 -0.27864 -2.75609 1.57618 -0.98561 2.90640 0.79474 1.00809 -0.85298 1.72833 -0.11197 0.11869 -1.72161 -2.26634 2.17655 -0.19829 1.54591 -2.06276 -0.31855 2.23007 0.30144 0.38564 -1.54299 -2.15942 -0.43100 -0.27864 1.44977 -1.73845 2.81475 0.15388 -1.57611 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 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 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00009 0.00005 -0.00019 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00000 -0.00001 0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00013 0.00001 0.00002 -0.00001 -0.00015 0.00020 -0.00016 -0.00007 0.00015 -0.00013 0.00004 -0.00087 -0.00008 0.00076 0.00017 -0.00001 -0.00003 0.00004 0.00005 0.00002 -0.00010 -0.00009 0.00001 0.00016 0.00002 0.00002 0.00022 -0.00005 0.00003 -0.00006 -0.00002 0.00023 -0.00008 -0.00010 0.00005 0.00010 -0.00003 0.00007 0.00015 -0.00021 -0.00004 -0.00007 0.00028 0.00006 0.00014 0.00019 0.00021 0.00022 0.00062 0.00003 -0.00011 0.00029 -0.00030 0.00005 0.00044 -0.00014 -0.00013 -0.00018 0.00011 0.00006 0.00021 0.00016 0.00056 0.00033 0.00058 0.00035 0.00041 0.00018 0.00039 0.00103 0.00033 -0.00039 -0.00027 -0.00012 -0.00009 -0.00016 -0.00013 -0.00124 -0.00121 -0.00014 -0.00023 -0.00016 -0.00024 0.00037 0.00017 0.00039 0.00018 -0.00011 -0.00017 -0.00005 -0.00012 -0.00025 -0.00027 -0.00016 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00009 0.00005 -0.00019 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00011 -0.00000 -0.00001 0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00013 0.00001 0.00002 -0.00001 -0.00015 0.00020 -0.00016 -0.00007 0.00015 -0.00013 0.00004 -0.00087 -0.00008 0.00076 0.00018 -0.00000 -0.00003 0.00004 0.00005 0.00002 -0.00010 -0.00009 0.00001 0.00016 0.00002 0.00002 0.00022 -0.00005 0.00003 -0.00006 -0.00002 0.00023 -0.00008 -0.00010 0.00005 0.00010 -0.00003 0.00007 0.00015 -0.00021 -0.00004 -0.00007 0.00028 0.00006 0.00014 0.00019 0.00021 0.00022 0.00062 0.00003 -0.00011 0.00029 -0.00030 0.00005 0.00044 -0.00014 -0.00013 -0.00018 0.00011 0.00006 0.00021 0.00016 0.00056 0.00033 0.00058 0.00035 0.00041 0.00018 0.00040 0.00103 0.00033 -0.00039 -0.00027 -0.00012 -0.00009 -0.00016 -0.00013 -0.00124 -0.00121 -0.00014 -0.00023 -0.00016 -0.00024 0.00037 0.00017 0.00039 0.00018 -0.00011 -0.00017 -0.00005 -0.00012 -0.00025 -0.00027 -0.00016 -0.00018 1.82410 1.85985 3.40622 3.42337 3.36692 3.51679 1.84675 1.82310 1.86832 1.85453 1.82372 3.47545 3.33002 1.85235 3.36611 1.82368 1.86318 3.45169 1.82363 1.85375 3.46655 1.85432 1.85301 1.85672 2.08834 2.07884 1.81692 1.74539 1.82980 2.89753 1.60356 2.15201 1.77144 2.24758 1.74088 1.86509 1.83422 1.65251 1.92091 1.81099 1.70299 1.81739 1.83398 1.89437 1.69507 1.83600 1.91489 1.71145 1.71286 1.70947 1.83020 2.97295 2.97590 2.89838 2.98664 3.01110 2.97196 3.03896 2.99718 3.36228 3.12976 3.14368 3.12768 3.17189 3.26660 3.24932 3.15595 -2.26664 0.20814 2.27679 -0.00595 2.46882 -1.74571 1.83647 -1.97194 0.09672 -2.08905 2.26437 2.14873 0.21896 0.34181 -1.58795 -0.33136 -2.28252 1.67286 -0.27829 -2.75568 1.57636 -0.98521 2.90743 0.79507 1.00770 -0.85325 1.72821 -0.11206 0.11853 -1.72174 -2.26758 2.17533 -0.19843 1.54569 -2.06291 -0.31880 2.23045 0.30161 0.38603 -1.54281 -2.15952 -0.43117 -0.27869 1.44965 -1.73870 2.81448 0.15372 -1.57629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001329 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.696002e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 4 5 5 7 7 7 9 11 11 13 13 13 16 16 16 19 19 2 3 8 18 5 5 11 6 9 8 10 12 19 12 15 14 15 20 17 18 21 20 21 0.9653 0.9842 1.8024 1.8115 1.7818 1.861 0.9773 0.9647 0.9887 0.9814 0.9651 1.8391 1.7622 0.9802 1.7812 0.965 0.986 1.8266 0.965 0.981 1.8345 0.9813 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 8 5 3 3 3 4 4 6 8 8 10 4 4 12 14 14 15 17 17 18 9 9 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 11 4 6 9 6 9 9 10 12 12 12 15 15 15 20 20 18 21 21 20 21 21 106.3827 119.6621 119.0976 104.1113 100.0074 104.8311 166.0235 91.8749 123.3511 101.5008 128.7331 99.7348 106.8618 105.095 94.6794 110.0571 103.7612 97.5798 104.134 105.0788 108.5306 97.1196 105.1937 109.7023 98.0616 98.1383 97.9488 104.8636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 7 11 1 13 16 1 1 5 7 11 1 13 3 8 9 12 15 18 20 21 3 8 9 12 15 18 20 5 7 19 11 13 16 19 19 5 7 19 11 13 16 19 12 4 7 3 9 9 1 3 12 4 7 3 9 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.3247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.511 166.0712 171.1187 172.5181 170.2827 174.1158 171.7167 192.656 179.324 180.1239 179.1867 181.7324 187.1542 186.1616 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 8 8 8 18 18 18 2 2 3 3 18 18 2 2 3 3 8 8 11 11 11 5 5 3 3 4 4 6 6 8 8 10 10 4 4 12 12 14 14 15 15 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 4 6 9 4 6 9 4 6 9 10 12 10 12 10 12 17 21 17 21 17 21 3 6 9 12 15 20 21 20 21 20 21 4 15 4 15 14 20 14 20 9 21 9 21 9 20 9 -129.8819 11.8898 130.4486 -0.3349 141.4368 -100.0044 105.2193 -113.009 5.5498 -119.6863 129.749 123.1068 12.5421 19.5725 -90.9922 -19.018 -130.7972 95.8141 -15.9651 -157.9123 90.3085 -56.4712 166.5247 45.535 57.7593 -48.872 99.026 -6.4155 6.8005 -98.641 -129.8515 124.707 -11.3611 88.5744 -118.1873 -18.2518 127.7738 17.2713 22.0957 -88.4068 -123.7254 -24.6946 -15.9651 83.0658 -99.6059 161.2733 8.8164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185003720 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:-2.1249,.0387,.2356;-3.0079,.3316,.4829;-1.5114,.7611,.5041;.579,1.6748,-.9081;-.1582,1.7782,.8587;-.2615,2.4992,1.4876;-1.2517,-.343,-2.3623;-1.6636,-.2237,-1.4836;.4327,1.1099,1.2925;-.8369,-1.2096,-2.315;.8989,1.3238,-1.7556;.1626,.752,-2.0562;2.559,-.5528,-.6726;2.1795,-1.3932,-.947;1.9972,.1219,-1.1182;-.8171,-1.9631,1.656;-1.1883,-1.9831,2.5435;-1.3739,-1.3194,1.1758;1.3558,-.2141,1.797;1.8496,-.3759,.9651;.6451,-.8875,1.7938; 0.000000 0.962579 0.000000 0.985152 1.557080 0.000000 3.361046 4.074926 2.683073 0.000000 2.698611 3.217870 1.729550 1.917304 0.000000 3.330749 3.640071 2.355880 2.669415 0.962256 0.000000 2.767216 3.410925 3.082658 3.088347 4.008830 4.886763 0.000000 1.799214 2.445868 2.223438 2.994128 3.429322 4.267028 0.977825 0.000000 2.967533 3.619253 2.126672 2.276672 0.991925 1.565277 4.278559 3.725521 0.000000 3.118100 3.862162 3.505079 3.507680 4.411362 5.342806 0.961910 1.531878 4.472796 0.000000 3.841827 4.610594 3.351368 0.971424 2.856310 3.639557 2.787692 3.005792 3.090896 3.121485 0.000000 3.315678 4.083513 3.058890 1.530650 3.106851 3.973739 1.814673 2.148203 3.378524 2.216729 0.979463 0.000000 4.807711 5.753925 4.436098 2.989656 3.893825 4.683664 4.173837 4.312360 3.338771 3.828985 2.729539 3.059373 0.000000 4.687942 5.650511 4.513222 3.460611 4.333993 5.199693 3.857368 4.052773 3.785800 3.317187 3.110598 3.146480 0.962123 0.000000 4.339517 5.259071 3.917917 2.113466 3.361124 4.188483 3.509889 3.695153 3.038913 3.352196 1.748428 2.154675 0.984596 1.535639 0.000000 2.781200 3.382538 3.038181 4.664625 3.881681 4.499893 4.354426 3.687709 3.337346 4.041929 5.038569 4.702356 4.337034 4.010002 4.468084 0.000000 3.207990 3.593742 3.434312 5.330830 4.248179 4.697276 5.173163 4.420282 3.709390 4.932248 5.811526 5.519320 5.141192 4.886086 5.290224 0.962218 0.000000 1.814471 2.424004 2.190604 4.137909 3.342722 3.989492 3.672462 2.890820 3.029725 3.533588 4.554668 4.134898 4.412772 4.139882 4.324834 0.977253 1.531522 0.000000 3.823319 4.589867 3.292970 3.389582 2.672425 3.173852 4.910854 4.458640 1.691056 4.765293 3.898048 4.147814 2.767955 3.098165 3.003783 2.792998 3.187383 3.009878 0.000000 4.062170 4.932402 3.577955 3.054345 2.946700 3.605051 4.548773 4.285080 2.079090 4.321047 3.345893 3.639573 1.793492 2.190851 2.147018 3.179316 3.781992 3.365398 0.980898 0.000000 3.310430 4.068066 3.005290 3.724279 2.936927 3.519250 4.600893 4.063504 2.070274 4.379788 4.189528 4.212266 3.139803 3.181546 3.365514 1.820480 2.263604 2.155242 0.979088 1.548967 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:-1.2048,1.7654,.3334;-1.7213,2.4426,.7819;-.8785,1.1585,1.0376;1.5735,.0802,1.1927;-.1681,-.1125,1.9709;-.4738,-.2651,2.8705;1.1759,2.2146,-1.0038;.3119,2.1637,-.5487;-.4715,-.8905,1.4356;1.0321,1.7595,-1.8389;2.2876,.178,.5414;1.9816,.9196,-.0205;1.5453,-1.9429,-1.0083;1.2937,-1.5473,-1.8485;1.8742,-1.1841,-.474;-2.4306,-.219,-1.1814;-3.331,-.3208,-.8575;-2.0821,.5495,-.6884;-.9032,-2.0456,.2784;-.0531,-2.0922,-.2086;-1.4728,-1.4769,-.2789; 1.1715775 1.1059634 0.8495220 -19.13061 -19.12661 -19.12440 -19.12390 -19.12065 -19.11520 -19.11233 -1.03122 -1.01867 -1.01739 -1.01358 -1.00660 -1.00035 -0.99044 -0.55053 -0.53671 -0.53199 -0.52912 -0.52682 -0.52224 -0.52066 -0.43720 -0.41695 -0.41351 -0.40586 -0.39554 -0.39326 -0.37730 -0.33163 -0.32653 -0.32356 -0.32285 -0.32091 -0.31626 -0.31394 0.00554 0.04604 0.05445 0.05587 0.08607 0.09391 0.10548 0.11213 0.11368 0.13396 0.14120 0.15155 0.15634 0.16519 0.16824 0.17024 0.17979 0.18690 0.19520 0.20613 0.20949 0.22017 0.22753 0.23387 0.23863 0.24698 0.26239 0.26758 0.27363 0.27392 0.28239 0.28862 0.29350 0.29690 0.31100 0.32595 0.38569 0.41373 0.44083 0.46949 0.47447 0.47888 0.51256 0.51684 0.52596 0.54512 0.55204 0.57036 0.57685 0.58357 0.61186 0.62278 0.63122 0.64856 0.65338 0.67013 0.93033 0.93696 0.96077 0.97368 0.97694 0.98390 0.99635 0.99975 1.00227 1.02159 1.03896 1.04714 1.06024 1.07196 1.08009 1.09020 1.09600 1.10570 1.11328 1.12479 1.15224 1.18584 1.21752 1.24989 1.26283 1.27593 1.29219 1.30192 1.32007 1.34367 1.35403 1.37912 1.38750 1.40091 1.41015 1.44368 1.44885 1.45839 1.47794 1.51127 1.51757 1.54881 1.57343 1.59543 1.60340 1.62310 1.63134 1.66319 1.67841 1.71726 1.72349 1.74313 1.76241 1.79723 1.80084 1.84824 2.02493 2.03725 2.03877 2.04928 2.06082 2.21477 2.27294 2.30280 2.32738 2.34962 2.36561 2.38617 2.44096 2.47405 2.56638 2.57950 2.61349 2.63266 2.64255 2.68964 2.70160 2.72580 2.74086 2.76511 2.77686 2.79076 2.83332 2.85312 3.06050 3.08388 3.08745 3.09831 3.10660 3.11828 3.12376 3.12942 3.14154 3.14965 3.15474 3.18645 3.19449 3.21868 3.28249 3.31570 3.32045 3.33588 3.34734 3.35590 3.38888 3.67802 3.69794 3.70293 3.72341 3.72828 3.74767 3.77346 3.90136 3.90310 3.91409 3.92257 3.94052 3.94776 3.96942 5.00755 5.01167 5.01902 5.02254 5.03938 5.05831 5.07254 5.36308 5.38217 5.39642 5.43116 5.45762 5.47079 5.49929 5.65068 5.66082 5.66694 5.68332 5.70276 5.72840 5.75287 49.88415 49.90004 49.91100 49.92020 49.92816 49.94569 49.98247 1-A. -6.9269 4.0701 1.7467 8.2218 -52.4947 -62.8082 -36.7493 -6.8286 -9.0138 2.5920 -1.8106 -12.1242 13.9347 -6.8286 -9.0138 2.5920 -85.8957 35.2518 20.3137 -29.9674 12.0899 2.9282 3.4062 1.4795 14.5090 -8.5277 -707.2567 -834.4192 -255.9262 -4.3071 -21.0114 -69.9692 40.0159 -65.8468 -9.1462 -275.8957 -204.8715 -173.2813 5.3647 14.3062 -5.8871 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:-2.1557,.0759,.2456;-3.0498,.3671,.4635;-1.5535,.8091,.507;.5263,1.607,-.8688;-.1213,1.807,.8644;-.1517,2.6025,1.4094;-1.3522,-.3504,-2.3762;-1.7204,-.2596,-1.471;.4581,1.1588,1.3352;-1.0895,-1.2762,-2.4489;.8514,1.2705,-1.7268;.1211,.6992,-2.0449;2.6908,-.464,-.6159;2.5488,-1.3416,-.9914;2.0549,.123,-1.0883;-.8446,-1.9513,1.6214;-1.2477,-2.1072,2.4842;-1.4193,-1.2865,1.1855;1.3796,-.2521,1.8503;1.8868,-.3965,1.0227;.6521,-.9087,1.8172; 0.000000 0.965273 0.000000 0.984171 1.560846 0.000000 3.283212 4.012634 2.618216 0.000000 2.741998 3.287921 1.781796 1.860991 0.000000 3.428436 3.780324 2.448589 2.576959 0.964740 0.000000 2.775069 3.385344 3.114094 3.103644 4.082996 4.948871 0.000000 1.802446 2.429528 2.254414 2.982346 3.504551 4.353022 0.981375 0.000000 3.031798 3.700284 2.203345 2.250104 0.988670 1.568925 4.396456 3.825178 0.000000 3.197682 3.876261 3.647049 3.663397 4.628316 5.550661 0.965065 1.545228 4.758482 0.000000 3.789442 4.564301 3.314506 0.977256 2.819213 3.551865 2.811564 3.003391 3.089093 3.282392 0.000000 3.289236 4.056809 3.054305 1.540006 3.122519 3.953388 1.839073 2.154010 3.427772 2.351789 0.980230 0.000000 4.952029 5.900089 4.571225 3.006344 3.905963 4.645938 4.411060 4.497942 3.380109 4.279054 2.761508 3.161957 0.000000 5.066750 6.031688 4.868238 3.577698 4.526235 5.349001 4.256545 4.430209 4.004454 3.919962 3.200808 3.341873 0.965049 0.000000 4.417129 5.341004 4.004561 2.141746 3.374112 4.153936 3.673050 3.813874 3.081533 3.700869 1.781240 2.233023 0.985952 1.548702 0.000000 2.778721 3.402756 3.060139 4.554353 3.901428 4.611073 4.335985 3.632038 3.384039 4.133122 4.946356 4.625938 4.440380 4.325906 4.478019 0.000000 3.256057 3.667879 3.536681 5.308992 4.383352 4.953550 5.169191 4.391013 3.859649 5.005103 5.792012 5.501134 5.274750 5.203768 5.352036 0.965027 0.000000 1.811546 2.431906 2.206791 4.046962 3.370103 4.096451 3.683212 2.863932 3.086490 3.649319 4.491701 4.092834 4.562335 4.526349 4.384896 0.980968 1.545892 0.000000 3.896277 4.682565 3.396156 3.402647 2.732155 3.269244 5.033411 4.543204 1.762173 5.062400 3.923356 4.202512 2.801139 3.260191 3.038453 2.808315 3.278071 3.057072 0.000000 4.143518 5.026518 3.681730 3.072952 2.985436 3.646731 4.695287 4.387361 2.134874 4.656634 3.377998 3.705186 1.826566 2.321225 2.180563 3.199390 3.858380 3.427634 0.981257 0.000000 3.364969 4.142981 3.087444 3.682323 2.980122 3.625027 4.681150 4.106354 2.131821 4.622509 4.165158 4.217002 3.205391 3.416589 3.387429 1.834486 2.343137 2.198265 0.980564 1.554995 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:-2.069,.6115,.393;-2.8953,.8292,.8419;-1.4304,.3544,1.0963;1.1016,1.0193,1.1418;.0025,-.2248,1.983;-.0171,-.4818,2.9127;-.5967,2.5252,-.9749;-1.2014,1.883,-.5448;.2401,-1.0338,1.4668;-.5421,2.2412,-1.8956;1.5959,1.569,.5027;.8941,1.968,-.0534;2.5449,-.5711,-.9619;2.3335,-.4229,-1.8918;2.2419,.2438,-.4969;-1.7568,-1.6469,-1.1956;-2.4363,-2.3055,-1.0064;-1.9973,-.866,-.6527;.6055,-2.2162,.2123;1.3015,-1.709,-.2581;-.2033,-2.0944,-.3286; 1.1211845 1.1059246 0.8215766 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= 3.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -2.72523802e+00 1.60130213e+00 6.87187547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.000688364 -0.002151743 -0.001240264 -0.002571818 0.000342606 0.000403593 0.000763191 0.001644996 0.000307737 -0.001358257 0.001616117 0.003669610 0.000224649 0.000157718 -0.002504515 -0.000442495 0.002247278 0.001363967 0.000073160 0.002240825 -0.002846485 -0.001555304 0.000268966 0.003228153 0.000662135 0.000258424 0.000781651 0.001186264 -0.003668570 -0.000714840 0.002103969 0.000990304 -0.002151298 -0.001689496 -0.000769760 -0.001215335 0.002393889 0.000341675 0.001339066 -0.000199208 -0.003606541 -0.001098160 -0.000834495 0.001839654 -0.001064019 0.002085090 -0.001550609 -0.000640101 -0.000875793 -0.001184869 0.003291641 -0.002112329 0.002378721 -0.002327482 0.001106023 0.000269854 0.001969606 0.001185783 -0.000094962 -0.001001076 -0.000833322 -0.001570085 0.000448551 0.003669610 0.001688219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361002470276 -535.361007356188 -0.000004885912 -535.361007371122 -0.000000014933 -535.361007405288 -0.000000034166 -535.361007407895 -0.000000002608 -535.361007407927 -0.000000000032 -535.361007407937 -0.000000000010 -535.361007408 7 5.335094637249e+02 -2.039828374068e+03 5.838827569084e+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) PT6220.300S Mon Apr 24 16:42:12 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 -0.740203 0.340667 0.410880 0.364488 -0.780573 0.352555 -0.689437 0.395372 0.422733 0.296909 -0.767416 0.400276 -0.727049 0.302865 0.417805 -0.734098 0.314236 0.413038 -0.823415 0.416248 0.414118 -0.00000 -19.13340 -19.12996 -19.12399 -19.12349 -19.12107 -19.11372 -19.11235 -1.03004 -1.01751 -1.01406 -1.01228 -1.00581 -0.99790 -0.99005 -0.55088 -0.53806 -0.53170 -0.52993 -0.52808 -0.52051 -0.51931 -0.43645 -0.41490 -0.41258 -0.40363 -0.39243 -0.39076 -0.37482 -0.33337 -0.32785 -0.32340 -0.32248 -0.32089 -0.31579 -0.31352 0.00601 0.04705 0.05195 0.05528 0.08250 0.09542 0.10480 0.11309 0.11448 0.12932 0.14318 0.15016 0.15421 0.16031 0.16513 0.16689 0.17636 0.18844 0.19636 0.20609 0.20764 0.22163 0.22846 0.23335 0.23773 0.24547 0.25722 0.26280 0.27007 0.27200 0.27668 0.28452 0.29198 0.29361 0.31262 0.32091 0.36807 0.39573 0.42694 0.45095 0.47012 0.47453 0.50193 0.51488 0.52157 0.54424 0.55278 0.57386 0.57681 0.58117 0.60303 0.61817 0.62538 0.62989 0.64237 0.66563 0.92930 0.93636 0.96735 0.97505 0.98214 0.98906 0.99534 1.00303 1.00591 1.02751 1.03346 1.04489 1.05635 1.07082 1.07446 1.08933 1.09213 1.09594 1.11288 1.12155 1.13647 1.20557 1.22927 1.25057 1.25877 1.27234 1.28680 1.29501 1.31024 1.33538 1.35044 1.37183 1.37696 1.38123 1.40535 1.43391 1.43652 1.44344 1.46089 1.49315 1.49932 1.54075 1.58289 1.59691 1.60448 1.62169 1.62876 1.64804 1.67540 1.71612 1.72068 1.75583 1.76276 1.78832 1.80221 1.84604 2.01763 2.03111 2.03303 2.04228 2.05443 2.20763 2.25427 2.28574 2.30191 2.33826 2.35164 2.37781 2.40157 2.44178 2.54209 2.57663 2.57761 2.59148 2.60634 2.68030 2.68987 2.70691 2.72712 2.75328 2.76460 2.78214 2.80402 2.83659 3.06410 3.07511 3.08515 3.09360 3.09989 3.10413 3.12161 3.13003 3.13565 3.14270 3.15453 3.17779 3.18656 3.20889 3.27934 3.30535 3.31425 3.32507 3.33886 3.35050 3.38072 3.68485 3.69330 3.70346 3.71818 3.72296 3.73954 3.75845 3.89601 3.90022 3.90949 3.91124 3.93193 3.93617 3.95873 4.99919 5.00673 5.01429 5.01680 5.02976 5.04982 5.06614 5.34133 5.37036 5.38364 5.42224 5.45061 5.45687 5.49151 5.64174 5.64675 5.65547 5.67115 5.69485 5.72642 5.74033 49.87590 49.89236 49.90166 49.91198 49.91930 49.93197 49.96578 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 -0.717883 0.339889 0.395584 0.376135 -0.767605 0.358324 -0.711368 0.397363 0.410274 0.307854 -0.779623 0.403120 -0.731159 0.309398 0.410325 -0.737742 0.319338 0.408359 -0.812686 0.411472 0.410631 -0.00000 -3.07999425e+00 -3.21974550e-01 4.95079182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8286 -0.8184 1.2584 7.9712 -47.6007 -65.2476 -33.5972 3.5553 -8.3176 -3.9444 1.2145 -16.4325 15.2179 3.5553 -8.3176 -3.9444 -91.6010 -24.3013 19.1511 -30.1758 -8.0313 7.1240 5.4903 5.0060 -4.6083 -8.1139 -743.4450 -927.1769 -234.8941 23.7238 -25.5671 70.7755 26.4428 -41.6857 -52.3979 -241.1481 -169.6934 -177.8231 5.6671 -10.9338 -16.6051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610074 1.715E-9 1.564E-5 -1.5104983,5.2584223,-3.747924,-3.4241907,-8.6519495,9.1814189 C01 [X(H14O7)] -2.7747315 -0.3238366 1.4251774 0.000000506 -0.000015805 -0.000010726 -0.000005273 0.000008433 0.000024729 0.000015177 0.000022040 -0.000014920 0.000018179 0.000024662 0.000039411 -0.000016717 -0.000013202 -0.000012120 0.000017625 0.000012827 -0.000003756 -0.000000742 0.000031208 -0.000008620 -0.000020753 -0.000010174 0.000015013 -0.000001108 0.000009177 0.000014119 -0.000001544 -0.000022059 0.000011125 -0.000012863 -0.000020024 -0.000031733 -0.000002643 -0.000006595 -0.000015205 -0.000006735 -0.000007677 0.000025112 0.000000208 -0.000013231 -0.000012480 -0.000011393 0.000008366 -0.000013651 -0.000008915 0.000000527 0.000003353 0.000011107 0.000001733 0.000006527 0.000008972 -0.000001760 0.000009340 -0.000013112 0.000021668 0.000003953 0.000033111 -0.000013315 -0.000033553 -0.000003086 -0.000016799 0.000004083 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:-2.1557,.0759,.2456;-3.0498,.3671,.4635;-1.5535,.8091,.507;.5263,1.607,-.8688;-.1213,1.807,.8644;-.1517,2.6025,1.4094;-1.3522,-.3504,-2.3762;-1.7204,-.2596,-1.471;.4581,1.1588,1.3352;-1.0895,-1.2762,-2.4489;.8514,1.2705,-1.7268;.1211,.6992,-2.0449;2.6908,-.464,-.6159;2.5488,-1.3416,-.9914;2.0549,.123,-1.0883;-.8446,-1.9513,1.6214;-1.2477,-2.1072,2.4842;-1.4193,-1.2865,1.1855;1.3796,-.2521,1.8503;1.8868,-.3965,1.0227;.6521,-.9087,1.8172; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF57 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:-2.1557,.0759,.2456;-3.0498,.3671,.4635;-1.5535,.8091,.507;.5263,1.607,-.8688;-.1213,1.807,.8644;-.1517,2.6025,1.4094;-1.3522,-.3504,-2.3762;-1.7204,-.2596,-1.471;.4581,1.1588,1.3352;-1.0895,-1.2762,-2.4489;.8514,1.2705,-1.7268;.1211,.6992,-2.0449;2.6908,-.464,-.6159;2.5488,-1.3416,-.9914;2.0549,.123,-1.0883;-.8446,-1.9513,1.6214;-1.2477,-2.1072,2.4842;-1.4193,-1.2865,1.1855;1.3796,-.2521,1.8503;1.8868,-.3965,1.0227;.6521,-.9087,1.8172; Optimization 7H2O-solo/ CONF57 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/CONF57/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 4 5 5 7 7 7 9 11 11 13 13 13 16 16 16 19 19 2 3 8 18 5 5 11 6 9 8 10 12 19 12 15 14 15 20 17 18 21 20 21 0.9653 0.9842 1.8024 1.8115 1.7818 1.861 0.9773 0.9647 0.9887 0.9814 0.9651 1.8391 1.7622 0.9802 1.7812 0.965 0.986 1.8266 0.965 0.981 1.8345 0.9813 0.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 8 5 3 3 3 4 4 6 8 8 10 4 4 12 14 14 15 17 17 18 9 9 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 11 4 6 9 6 9 9 10 12 12 12 15 15 15 20 20 18 21 21 20 21 21 106.3827 119.6621 119.0976 104.1113 100.0074 104.8311 166.0235 91.8749 123.3511 101.5008 128.7331 99.7348 106.8618 105.095 94.6794 110.0571 103.7612 97.5798 104.134 105.0788 108.5306 97.1196 105.1937 109.7023 98.0616 98.1383 97.9488 104.8636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 7 11 1 13 16 1 1 5 7 11 1 13 16 3 8 9 12 15 18 20 21 3 8 9 12 15 18 20 21 5 7 19 11 13 16 19 19 5 7 19 11 13 16 19 19 12 4 7 3 9 9 1 3 12 4 7 3 9 9 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.3247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.511 166.0712 171.1187 172.5181 170.2827 174.1158 171.7167 192.656 179.324 180.1239 179.1867 181.7324 187.1542 186.1616 180.8108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 8 8 8 18 18 18 2 2 3 3 18 18 2 2 3 3 8 8 11 11 11 5 5 3 3 4 4 6 6 8 8 10 10 4 4 12 12 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 4 6 9 4 6 9 4 6 9 10 12 10 12 10 12 17 21 17 21 17 21 3 6 9 12 15 20 21 20 21 20 21 4 15 4 15 14 20 14 20 9 21 9 21 9 20 9 20 -129.8819 11.8898 130.4486 -0.3349 141.4368 -100.0044 105.2193 -113.009 5.5498 -119.6863 129.749 123.1068 12.5421 19.5725 -90.9922 -19.018 -130.7972 95.8141 -15.9651 -157.9123 90.3085 -56.4712 166.5247 45.535 57.7593 -48.872 99.026 -6.4155 6.8005 -98.641 -129.8515 124.707 -11.3611 88.5744 -118.1873 -18.2518 127.7738 17.2713 22.0957 -88.4068 -123.7254 -24.6946 -15.9651 83.0658 -99.6059 161.2733 8.8164 -90.3044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00053 0.00063 0.00101 0.00116 0.00149 0.00197 0.00254 0.00312 0.00419 0.00456 0.00495 0.00576 0.00638 0.00728 0.00776 0.00834 0.00926 0.00987 0.01011 0.01073 0.01125 0.01169 0.01239 0.01311 0.01356 0.01391 0.01489 0.01533 0.01588 0.01684 0.01762 0.01899 0.01944 0.01962 0.02161 0.04063 0.04292 0.04563 0.04777 0.06168 0.06257 0.06393 0.39822 0.40699 0.42102 0.43926 0.44554 0.44918 0.45997 0.46717 0.47275 0.52667 0.52677 0.52703 0.52723 0.52822 Angle between quadratic step and forces= 76.36 degrees. 1 2 3 0.00134974 0.00000180 0.00000000 0.00000226 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.82410 1.85981 3.40613 3.42333 3.36711 3.51676 1.84675 1.82309 1.86832 1.85453 1.82371 3.47534 3.33002 1.85237 3.36606 1.82368 1.86318 3.45171 1.82364 1.85376 3.46668 1.85431 1.85300 1.85673 2.08850 2.07865 1.81708 1.74546 1.82965 2.89766 1.60352 2.15288 1.77152 2.24682 1.74070 1.86509 1.83425 1.65247 1.92086 1.81097 1.70309 1.81748 1.83397 1.89422 1.69506 1.83598 1.91467 1.71150 1.71284 1.70953 1.83022 2.97273 2.97598 2.89849 2.98658 3.01101 2.97199 3.03889 2.99702 3.36248 3.12979 3.14375 3.12740 3.17183 3.26646 3.24913 3.15574 -2.26687 0.20752 2.27676 -0.00584 2.46854 -1.74541 1.83642 -1.97238 0.09686 -2.08892 2.26455 2.14862 0.21890 0.34160 -1.58811 -0.33193 -2.28284 1.67227 -0.27864 -2.75609 1.57618 -0.98561 2.90640 0.79474 1.00809 -0.85298 1.72833 -0.11197 0.11869 -1.72161 -2.26634 2.17655 -0.19829 1.54591 -2.06276 -0.31855 2.23007 0.30144 0.38564 -1.54299 -2.15942 -0.43100 -0.27864 1.44977 -1.73845 2.81475 0.15388 -1.57611 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 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 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00018 0.00045 -0.00000 -0.00070 0.00014 0.00002 0.00003 -0.00001 0.00005 -0.00006 -0.00011 0.00002 -0.00007 0.00002 0.00005 -0.00140 -0.00000 -0.00000 0.00010 0.00012 0.00002 -0.00010 0.00278 -0.00218 -0.00079 0.00082 -0.00067 -0.00023 0.00130 0.00258 -0.00021 -0.00326 -0.00040 -0.00002 -0.00016 0.00116 -0.00083 0.00007 -0.00062 0.00052 0.00006 0.00150 0.00027 0.00006 -0.00066 -0.00078 0.00075 0.00096 -0.00002 0.00031 -0.00105 -0.00043 0.00061 -0.00052 0.00065 -0.00043 -0.00046 0.00050 -0.00086 -0.00047 -0.00013 0.00020 -0.00002 0.00029 0.00002 -0.00428 -0.00520 -0.00406 -0.00116 -0.00207 -0.00094 -0.00184 -0.00275 -0.00161 0.00068 0.00145 -0.00009 0.00068 -0.00036 0.00041 0.00093 0.00181 0.00054 0.00142 -0.00014 0.00074 0.00830 0.00563 0.00830 -0.00817 -0.00856 0.00112 0.00097 -0.00011 -0.00027 0.00437 0.00421 0.00073 0.00029 0.00049 0.00005 0.00305 0.00138 0.00313 0.00146 -0.00106 0.00007 -0.00065 0.00048 -0.00051 -0.00147 -0.00098 -0.00194 0.00002 0.00000 0.00018 0.00045 -0.00000 -0.00070 0.00014 0.00002 0.00003 -0.00001 0.00005 -0.00006 -0.00011 0.00002 -0.00007 0.00002 0.00005 -0.00140 -0.00000 -0.00000 0.00010 0.00012 0.00002 -0.00010 0.00278 -0.00218 -0.00079 0.00082 -0.00067 -0.00023 0.00130 0.00258 -0.00021 -0.00326 -0.00040 -0.00002 -0.00016 0.00116 -0.00083 0.00007 -0.00062 0.00052 0.00006 0.00150 0.00027 0.00006 -0.00066 -0.00078 0.00075 0.00096 -0.00002 0.00031 -0.00105 -0.00043 0.00061 -0.00052 0.00065 -0.00043 -0.00046 0.00050 -0.00086 -0.00047 -0.00013 0.00020 -0.00002 0.00029 0.00002 -0.00428 -0.00520 -0.00406 -0.00116 -0.00207 -0.00093 -0.00184 -0.00275 -0.00161 0.00068 0.00146 -0.00009 0.00068 -0.00036 0.00041 0.00093 0.00181 0.00054 0.00142 -0.00014 0.00074 0.00830 0.00563 0.00829 -0.00817 -0.00856 0.00112 0.00096 -0.00011 -0.00027 0.00437 0.00421 0.00074 0.00029 0.00049 0.00005 0.00305 0.00138 0.00313 0.00146 -0.00106 0.00007 -0.00065 0.00048 -0.00051 -0.00147 -0.00098 -0.00194 1.82413 1.85982 3.40631 3.42377 3.36710 3.51607 1.84688 1.82311 1.86834 1.85452 1.82376 3.47528 3.32992 1.85238 3.36599 1.82369 1.86323 3.45031 1.82363 1.85376 3.46678 1.85443 1.85301 1.85663 2.09127 2.07647 1.81629 1.74628 1.82898 2.89743 1.60482 2.15547 1.77132 2.24355 1.74030 1.86507 1.83409 1.65363 1.92003 1.81105 1.70247 1.81801 1.83403 1.89571 1.69533 1.83604 1.91401 1.71072 1.71358 1.71049 1.83019 2.97304 2.97493 2.89806 2.98720 3.01049 2.97264 3.03846 2.99656 3.36298 3.12893 3.14328 3.12727 3.17203 3.26644 3.24942 3.15576 -2.27115 0.20232 2.27270 -0.00701 2.46646 -1.74634 1.83459 -1.97513 0.09525 -2.08824 2.26600 2.14853 0.21958 0.34124 -1.58770 -0.33100 -2.28103 1.67282 -0.27722 -2.75623 1.57692 -0.97731 2.91203 0.80303 0.99992 -0.86153 1.72945 -0.11101 0.11858 -1.72188 -2.26197 2.18076 -0.19755 1.54621 -2.06226 -0.31851 2.23312 0.30282 0.38877 -1.54153 -2.16048 -0.43093 -0.27929 1.45025 -1.73896 2.81328 0.15290 -1.57805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.006675 0.001350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.137668e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 387.0843991373 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) -0.0178760780 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965273 0.000000 0.984171 1.560846 0.000000 3.283212 4.012634 2.618216 0.000000 2.741998 3.287921 1.781796 1.860991 0.000000 3.428436 3.780324 2.448589 2.576959 0.964740 0.000000 2.775069 3.385344 3.114094 3.103644 4.082996 4.948871 0.000000 1.802446 2.429528 2.254414 2.982346 3.504551 4.353022 0.981375 0.000000 3.031798 3.700284 2.203345 2.250104 0.988670 1.568925 4.396456 3.825178 0.000000 3.197682 3.876261 3.647049 3.663397 4.628316 5.550661 0.965065 1.545228 4.758482 0.000000 3.789442 4.564301 3.314506 0.977256 2.819213 3.551865 2.811564 3.003391 3.089093 3.282392 0.000000 3.289236 4.056809 3.054305 1.540006 3.122519 3.953388 1.839073 2.154010 3.427772 2.351789 0.980230 0.000000 4.952029 5.900089 4.571225 3.006344 3.905963 4.645938 4.411060 4.497942 3.380109 4.279054 2.761508 3.161957 0.000000 5.066750 6.031688 4.868238 3.577698 4.526235 5.349001 4.256545 4.430209 4.004454 3.919962 3.200808 3.341873 0.965049 0.000000 4.417129 5.341004 4.004561 2.141746 3.374112 4.153936 3.673050 3.813874 3.081533 3.700869 1.781240 2.233023 0.985952 1.548702 0.000000 2.778721 3.402756 3.060139 4.554353 3.901428 4.611073 4.335985 3.632038 3.384039 4.133122 4.946356 4.625938 4.440380 4.325906 4.478019 0.000000 3.256057 3.667879 3.536681 5.308992 4.383352 4.953550 5.169191 4.391013 3.859649 5.005103 5.792012 5.501134 5.274750 5.203768 5.352036 0.965027 0.000000 1.811546 2.431906 2.206791 4.046962 3.370103 4.096451 3.683212 2.863932 3.086490 3.649319 4.491701 4.092834 4.562335 4.526349 4.384896 0.980968 1.545892 0.000000 3.896277 4.682565 3.396156 3.402647 2.732155 3.269244 5.033411 4.543204 1.762173 5.062400 3.923356 4.202512 2.801139 3.260191 3.038453 2.808315 3.278071 3.057072 0.000000 4.143518 5.026518 3.681730 3.072952 2.985436 3.646731 4.695287 4.387361 2.134874 4.656634 3.377998 3.705186 1.826566 2.321225 2.180563 3.199390 3.858380 3.427634 0.981257 0.000000 3.364969 4.142981 3.087444 3.682323 2.980122 3.625027 4.681150 4.106354 2.131821 4.622509 4.165158 4.217002 3.205391 3.416589 3.387429 1.834486 2.343137 2.198265 0.980564 1.554995 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:-2.069,.6115,.393;-2.8953,.8292,.8419;-1.4304,.3544,1.0963;1.1016,1.0193,1.1418;.0025,-.2248,1.983;-.0171,-.4818,2.9127;-.5967,2.5252,-.9749;-1.2014,1.883,-.5448;.2401,-1.0338,1.4668;-.5421,2.2412,-1.8956;1.5959,1.569,.5027;.8941,1.968,-.0534;2.5449,-.5711,-.9619;2.3335,-.4229,-1.8918;2.2419,.2438,-.4969;-1.7568,-1.6469,-1.1956;-2.4363,-2.3055,-1.0064;-1.9973,-.866,-.6527;.6055,-2.2162,.2123;1.3015,-1.709,-.2581;-.2033,-2.0944,-.3286; 1.1211845 1.1059246 0.8215766 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= 3.29D-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 -535.361007407945 -535.361007408 1 5.335094579903e+02 -2.039828372863e+03 5.838827614385e+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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 2.91D+01 1.10D+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= 1.11D+00 1.45D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.19D-02 1.94D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.19D-05 6.73D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.25D-08 2.12D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.37D-11 8.48D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.24D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.805 -0.179 75.295 -0.424 0.436 75.751 69.881 -0.000 69.298 -0.737 0.056 71.652 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1819.700S Mon Apr 24 16:46:01 2023 -19.13340 -19.12996 -19.12399 -19.12349 -19.12107 -19.11372 -19.11235 -1.03004 -1.01751 -1.01406 -1.01228 -1.00581 -0.99790 -0.99005 -0.55088 -0.53806 -0.53170 -0.52993 -0.52808 -0.52051 -0.51931 -0.43645 -0.41490 -0.41258 -0.40363 -0.39243 -0.39076 -0.37482 -0.33337 -0.32785 -0.32340 -0.32248 -0.32089 -0.31579 -0.31352 0.00601 0.04705 0.05195 0.05528 0.08250 0.09542 0.10480 0.11309 0.11448 0.12932 0.14318 0.15016 0.15421 0.16031 0.16513 0.16689 0.17636 0.18844 0.19636 0.20609 0.20764 0.22163 0.22846 0.23335 0.23773 0.24547 0.25722 0.26280 0.27007 0.27200 0.27668 0.28452 0.29198 0.29361 0.31262 0.32091 0.36807 0.39573 0.42694 0.45095 0.47012 0.47453 0.50193 0.51488 0.52157 0.54424 0.55278 0.57386 0.57681 0.58117 0.60303 0.61817 0.62538 0.62989 0.64237 0.66563 0.92930 0.93636 0.96735 0.97505 0.98214 0.98906 0.99534 1.00303 1.00591 1.02751 1.03346 1.04489 1.05635 1.07082 1.07446 1.08933 1.09213 1.09594 1.11288 1.12155 1.13647 1.20557 1.22927 1.25057 1.25877 1.27234 1.28680 1.29501 1.31024 1.33538 1.35044 1.37183 1.37696 1.38123 1.40535 1.43391 1.43652 1.44344 1.46089 1.49315 1.49932 1.54075 1.58289 1.59691 1.60448 1.62169 1.62876 1.64804 1.67540 1.71612 1.72068 1.75583 1.76276 1.78832 1.80221 1.84604 2.01763 2.03111 2.03303 2.04228 2.05443 2.20763 2.25427 2.28574 2.30191 2.33826 2.35164 2.37781 2.40157 2.44178 2.54209 2.57663 2.57761 2.59148 2.60634 2.68030 2.68987 2.70691 2.72712 2.75328 2.76460 2.78214 2.80402 2.83659 3.06410 3.07511 3.08515 3.09360 3.09989 3.10413 3.12161 3.13003 3.13565 3.14270 3.15453 3.17779 3.18656 3.20889 3.27934 3.30535 3.31425 3.32507 3.33886 3.35050 3.38072 3.68485 3.69330 3.70346 3.71818 3.72296 3.73954 3.75845 3.89601 3.90022 3.90949 3.91124 3.93193 3.93617 3.95873 4.99919 5.00673 5.01429 5.01680 5.02976 5.04982 5.06614 5.34133 5.37036 5.38364 5.42224 5.45061 5.45687 5.49151 5.64174 5.64675 5.65547 5.67115 5.69485 5.72642 5.74033 49.87590 49.89236 49.90166 49.91198 49.91930 49.93197 49.96578 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 -0.717883 0.339889 0.395584 0.376134 -0.767605 0.358324 -0.711368 0.397363 0.410274 0.307854 -0.779623 0.403120 -0.731159 0.309398 0.410325 -0.737741 0.319338 0.408359 -0.812686 0.411472 0.410631 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 0.017590 0.000994 -0.006151 -0.000368 -0.011436 -0.010045 0.009417 -0.00000 -3.07999395e+00 -3.21974530e-01 4.95079029e-01 7.58051145e+01 -1.78867951e-01 7.52952733e+01 -4.23854864e-01 4.36161949e-01 7.57508886e+01 -8.4442 -0.0013 -0.0010 -0.0001 16.8408 20.2075 28.5555 42.5367 59.3260 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 28.5248 42.1861 59.2997 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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:-2.1557,.0759,.2456;-3.0498,.3671,.4635;-1.5535,.8091,.507;.5263,1.607,-.8688;-.1213,1.807,.8644;-.1517,2.6025,1.4094;-1.3522,-.3504,-2.3762;-1.7204,-.2596,-1.471;.4581,1.1588,1.3352;-1.0895,-1.2762,-2.4489;.8514,1.2705,-1.7268;.1211,.6992,-2.0449;2.6908,-.464,-.6159;2.5488,-1.3416,-.9914;2.0549,.123,-1.0883;-.8446,-1.9513,1.6214;-1.2477,-2.1072,2.4842;-1.4193,-1.2865,1.1855;1.3796,-.2521,1.8503;1.8868,-.3965,1.0227;.6521,-.9087,1.8172; 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:-2.1557,.0759,.2456;-3.0498,.3671,.4635;-1.5535,.8091,.507;.5263,1.607,-.8688;-.1213,1.807,.8644;-.1517,2.6025,1.4094;-1.3522,-.3504,-2.3762;-1.7204,-.2596,-1.471;.4581,1.1588,1.3352;-1.0895,-1.2762,-2.4489;.8514,1.2705,-1.7268;.1211,.6992,-2.0449;2.6908,-.464,-.6159;2.5488,-1.3416,-.9914;2.0549,.123,-1.0883;-.8446,-1.9513,1.6214;-1.2477,-2.1072,2.4842;-1.4193,-1.2865,1.1855;1.3796,-.2521,1.8503;1.8868,-.3965,1.0227;.6521,-.9087,1.8172; 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/ CONF57 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 35 387.0843991373 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) -0.0178760780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965273 0.000000 0.984171 1.560846 0.000000 3.283212 4.012634 2.618216 0.000000 2.741998 3.287921 1.781796 1.860991 0.000000 3.428436 3.780324 2.448589 2.576959 0.964740 0.000000 2.775069 3.385344 3.114094 3.103644 4.082996 4.948871 0.000000 1.802446 2.429528 2.254414 2.982346 3.504551 4.353022 0.981375 0.000000 3.031798 3.700284 2.203345 2.250104 0.988670 1.568925 4.396456 3.825178 0.000000 3.197682 3.876261 3.647049 3.663397 4.628316 5.550661 0.965065 1.545228 4.758482 0.000000 3.789442 4.564301 3.314506 0.977256 2.819213 3.551865 2.811564 3.003391 3.089093 3.282392 0.000000 3.289236 4.056809 3.054305 1.540006 3.122519 3.953388 1.839073 2.154010 3.427772 2.351789 0.980230 0.000000 4.952029 5.900089 4.571225 3.006344 3.905963 4.645938 4.411060 4.497942 3.380109 4.279054 2.761508 3.161957 0.000000 5.066750 6.031688 4.868238 3.577698 4.526235 5.349001 4.256545 4.430209 4.004454 3.919962 3.200808 3.341873 0.965049 0.000000 4.417129 5.341004 4.004561 2.141746 3.374112 4.153936 3.673050 3.813874 3.081533 3.700869 1.781240 2.233023 0.985952 1.548702 0.000000 2.778721 3.402756 3.060139 4.554353 3.901428 4.611073 4.335985 3.632038 3.384039 4.133122 4.946356 4.625938 4.440380 4.325906 4.478019 0.000000 3.256057 3.667879 3.536681 5.308992 4.383352 4.953550 5.169191 4.391013 3.859649 5.005103 5.792012 5.501134 5.274750 5.203768 5.352036 0.965027 0.000000 1.811546 2.431906 2.206791 4.046962 3.370103 4.096451 3.683212 2.863932 3.086490 3.649319 4.491701 4.092834 4.562335 4.526349 4.384896 0.980968 1.545892 0.000000 3.896277 4.682565 3.396156 3.402647 2.732155 3.269244 5.033411 4.543204 1.762173 5.062400 3.923356 4.202512 2.801139 3.260191 3.038453 2.808315 3.278071 3.057072 0.000000 4.143518 5.026518 3.681730 3.072952 2.985436 3.646731 4.695287 4.387361 2.134874 4.656634 3.377998 3.705186 1.826566 2.321225 2.180563 3.199390 3.858380 3.427634 0.981257 0.000000 3.364969 4.142981 3.087444 3.682323 2.980122 3.625027 4.681150 4.106354 2.131821 4.622509 4.165158 4.217002 3.205391 3.416589 3.387429 1.834486 2.343137 2.198265 0.980564 1.554995 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:-2.069,.6115,.393;-2.8953,.8292,.8419;-1.4304,.3544,1.0963;1.1016,1.0193,1.1418;.0025,-.2248,1.983;-.0171,-.4818,2.9127;-.5967,2.5252,-.9749;-1.2014,1.883,-.5448;.2401,-1.0338,1.4668;-.5421,2.2412,-1.8956;1.5959,1.569,.5027;.8941,1.968,-.0534;2.5449,-.5711,-.9619;2.3335,-.4229,-1.8918;2.2419,.2438,-.4969;-1.7568,-1.6469,-1.1956;-2.4363,-2.3055,-1.0064;-1.9973,-.866,-.6527;.6055,-2.2162,.2123;1.3015,-1.709,-.2581;-.2033,-2.0944,-.3286; 1.1211845 1.1059246 0.8215766 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= 3.29D-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 -535.361007407945 -535.361007408 1 5.335094664794e+02 -2.039828375452e+03 5.838827555379e+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. PT50.800S Mon Apr 24 16:46:08 2023 -19.13340 -19.12996 -19.12399 -19.12349 -19.12107 -19.11372 -19.11235 -1.03004 -1.01751 -1.01406 -1.01228 -1.00581 -0.99790 -0.99005 -0.55088 -0.53806 -0.53170 -0.52993 -0.52808 -0.52051 -0.51931 -0.43645 -0.41490 -0.41258 -0.40363 -0.39243 -0.39076 -0.37482 -0.33337 -0.32785 -0.32340 -0.32248 -0.32089 -0.31579 -0.31352 0.00601 0.04705 0.05195 0.05528 0.08250 0.09542 0.10480 0.11309 0.11448 0.12932 0.14318 0.15016 0.15421 0.16031 0.16513 0.16689 0.17636 0.18844 0.19636 0.20609 0.20764 0.22163 0.22846 0.23335 0.23773 0.24547 0.25722 0.26280 0.27007 0.27200 0.27668 0.28452 0.29198 0.29361 0.31262 0.32091 0.36807 0.39573 0.42694 0.45095 0.47012 0.47453 0.50193 0.51488 0.52157 0.54424 0.55278 0.57386 0.57681 0.58117 0.60303 0.61817 0.62538 0.62989 0.64237 0.66563 0.92930 0.93636 0.96735 0.97505 0.98214 0.98906 0.99534 1.00303 1.00591 1.02751 1.03346 1.04489 1.05635 1.07082 1.07446 1.08933 1.09213 1.09594 1.11288 1.12155 1.13647 1.20557 1.22927 1.25057 1.25877 1.27234 1.28680 1.29501 1.31024 1.33538 1.35044 1.37183 1.37696 1.38123 1.40535 1.43391 1.43652 1.44344 1.46089 1.49315 1.49932 1.54075 1.58289 1.59691 1.60448 1.62169 1.62876 1.64804 1.67540 1.71612 1.72068 1.75583 1.76276 1.78832 1.80221 1.84604 2.01763 2.03111 2.03303 2.04228 2.05443 2.20763 2.25427 2.28574 2.30191 2.33826 2.35164 2.37781 2.40157 2.44178 2.54209 2.57663 2.57761 2.59148 2.60634 2.68030 2.68987 2.70691 2.72712 2.75328 2.76460 2.78214 2.80402 2.83659 3.06410 3.07511 3.08515 3.09360 3.09989 3.10413 3.12161 3.13003 3.13565 3.14270 3.15453 3.17779 3.18656 3.20889 3.27934 3.30535 3.31425 3.32507 3.33886 3.35050 3.38072 3.68485 3.69330 3.70346 3.71818 3.72296 3.73954 3.75845 3.89601 3.90022 3.90949 3.91124 3.93193 3.93617 3.95873 4.99919 5.00673 5.01429 5.01680 5.02976 5.04982 5.06614 5.34133 5.37036 5.38364 5.42224 5.45061 5.45687 5.49151 5.64174 5.64675 5.65547 5.67115 5.69485 5.72642 5.74033 49.87590 49.89236 49.90166 49.91198 49.91930 49.93196 49.96578 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 -0.717883 0.339889 0.395584 0.376135 -0.767605 0.358324 -0.711368 0.397363 0.410274 0.307854 -0.779623 0.403120 -0.731159 0.309398 0.410325 -0.737742 0.319338 0.408359 -0.812686 0.411472 0.410631 -0.00000 -7.8286 -0.8184 1.2584 7.9712 -47.6007 -65.2476 -33.5972 3.5553 -8.3176 -3.9444 1.2145 -16.4325 15.2179 3.5553 -8.3176 -3.9444 -91.6010 -24.3013 19.1511 -30.1758 -8.0313 7.1240 5.4903 5.0060 -4.6083 -8.1139 -743.4449 -927.1769 -234.8940 23.7238 -25.5671 70.7756 26.4428 -41.6857 -52.3979 -241.1480 -169.6934 -177.8231 5.6671 -10.9338 -16.6051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF57water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610074 RMSD=2.375e-09 Dipole=-2.7747317,-0.3238365,1.4251775 Quadrupole=-1.5104975,5.2584215,-3.747924,-3.4241912,-8.6519492,9.1814193 PG=C01 [X(H14O7)] 0 -2.1557242974 0.0759015491 0.2456112983 0 -3.0498456732 0.3671231112 0.4635292635 0 -1.5535249087 0.8091360894 0.5069843461 0 0.5262902685 1.6070353366 -0.8687995315 0 -0.1212846898 1.807006418 0.864390012 0 -0.1516744328 2.6024719582 1.40939878 0 -1.3522376702 -0.3504150279 -2.3761571157 0 -1.7203830476 -0.2595665818 -1.4709985517 0 0.4580924453 1.1587974486 1.3351514874 0 -1.0895322814 -1.2761834338 -2.4488774694 0 0.8513500592 1.2705074094 -1.7267703363 0 0.1211440329 0.6991614857 -2.0449112451 0 2.6908059379 -0.4639643409 -0.6159432385 0 2.5488033916 -1.3415813176 -0.9913661262 0 2.0549057684 0.123048502 -1.0883289217 0 -0.8446167124 -1.9513061193 1.6213710594 0 -1.2476846578 -2.1072185578 2.4842177812 0 -1.4193295926 -1.2864648788 1.1854938875 0 1.3795870382 -0.252142603 1.8502715561 0 1.8867536182 -0.3965207042 1.0227434774 0 0.6520535281 -0.9087295499 1.8172032846 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:-2.1557,.0759,.2456;-3.0498,.3671,.4635;-1.5535,.8091,.507;.5263,1.607,-.8688;-.1213,1.807,.8644;-.1517,2.6025,1.4094;-1.3522,-.3504,-2.3762;-1.7204,-.2596,-1.471;.4581,1.1588,1.3352;-1.0895,-1.2762,-2.4489;.8514,1.2705,-1.7268;.1211,.6992,-2.0449;2.6908,-.464,-.6159;2.5488,-1.3416,-.9914;2.0549,.123,-1.0883;-.8446,-1.9513,1.6214;-1.2477,-2.1072,2.4842;-1.4193,-1.2865,1.1855;1.3796,-.2521,1.8503;1.8868,-.3965,1.0227;.6521,-.9087,1.8172; 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/ CONF57 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 35 387.0843991373 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) -0.0178760780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965273 0.000000 0.984171 1.560846 0.000000 3.283212 4.012634 2.618216 0.000000 2.741998 3.287921 1.781796 1.860991 0.000000 3.428436 3.780324 2.448589 2.576959 0.964740 0.000000 2.775069 3.385344 3.114094 3.103644 4.082996 4.948871 0.000000 1.802446 2.429528 2.254414 2.982346 3.504551 4.353022 0.981375 0.000000 3.031798 3.700284 2.203345 2.250104 0.988670 1.568925 4.396456 3.825178 0.000000 3.197682 3.876261 3.647049 3.663397 4.628316 5.550661 0.965065 1.545228 4.758482 0.000000 3.789442 4.564301 3.314506 0.977256 2.819213 3.551865 2.811564 3.003391 3.089093 3.282392 0.000000 3.289236 4.056809 3.054305 1.540006 3.122519 3.953388 1.839073 2.154010 3.427772 2.351789 0.980230 0.000000 4.952029 5.900089 4.571225 3.006344 3.905963 4.645938 4.411060 4.497942 3.380109 4.279054 2.761508 3.161957 0.000000 5.066750 6.031688 4.868238 3.577698 4.526235 5.349001 4.256545 4.430209 4.004454 3.919962 3.200808 3.341873 0.965049 0.000000 4.417129 5.341004 4.004561 2.141746 3.374112 4.153936 3.673050 3.813874 3.081533 3.700869 1.781240 2.233023 0.985952 1.548702 0.000000 2.778721 3.402756 3.060139 4.554353 3.901428 4.611073 4.335985 3.632038 3.384039 4.133122 4.946356 4.625938 4.440380 4.325906 4.478019 0.000000 3.256057 3.667879 3.536681 5.308992 4.383352 4.953550 5.169191 4.391013 3.859649 5.005103 5.792012 5.501134 5.274750 5.203768 5.352036 0.965027 0.000000 1.811546 2.431906 2.206791 4.046962 3.370103 4.096451 3.683212 2.863932 3.086490 3.649319 4.491701 4.092834 4.562335 4.526349 4.384896 0.980968 1.545892 0.000000 3.896277 4.682565 3.396156 3.402647 2.732155 3.269244 5.033411 4.543204 1.762173 5.062400 3.923356 4.202512 2.801139 3.260191 3.038453 2.808315 3.278071 3.057072 0.000000 4.143518 5.026518 3.681730 3.072952 2.985436 3.646731 4.695287 4.387361 2.134874 4.656634 3.377998 3.705186 1.826566 2.321225 2.180563 3.199390 3.858380 3.427634 0.981257 0.000000 3.364969 4.142981 3.087444 3.682323 2.980122 3.625027 4.681150 4.106354 2.131821 4.622509 4.165158 4.217002 3.205391 3.416589 3.387429 1.834486 2.343137 2.198265 0.980564 1.554995 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:-2.069,.6115,.393;-2.8953,.8292,.8419;-1.4304,.3544,1.0963;1.1016,1.0193,1.1418;.0025,-.2248,1.983;-.0171,-.4818,2.9127;-.5967,2.5252,-.9749;-1.2014,1.883,-.5448;.2401,-1.0338,1.4668;-.5421,2.2412,-1.8956;1.5959,1.569,.5027;.8941,1.968,-.0534;2.5449,-.5711,-.9619;2.3335,-.4229,-1.8918;2.2419,.2438,-.4969;-1.7568,-1.6469,-1.1956;-2.4363,-2.3055,-1.0064;-1.9973,-.866,-.6527;.6055,-2.2162,.2123;1.3015,-1.709,-.2581;-.2033,-2.0944,-.3286; 1.1211845 1.1059246 0.8215766 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= 3.29D-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 -535.361007407945 -535.361007408 1 5.335094664794e+02 -2.039828375452e+03 5.838827555379e+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 7.8096 158.76 0.0161 0.000 35 36 0.68750 35 37 0.10045 -535.074009337 2 Singlet-A 7.8777 157.39 0.0529 0.000 34 36 0.68808 3 Singlet-A 7.9718 155.53 0.0821 0.000 32 36 0.30307 33 36 0.59107 4 Singlet-A 7.9973 155.03 0.0450 0.000 31 36 -0.10249 32 36 0.59253 33 36 -0.29877 5 Singlet-A 8.0323 154.36 0.0425 0.000 31 36 0.66763 33 36 -0.11738 33 37 -0.10846 6 Singlet-A 8.1244 152.61 0.1374 0.000 30 36 0.66799 32 36 0.13126 7 Singlet-A 8.2633 150.04 0.1197 0.000 29 36 0.68099 8 Singlet-A 8.9308 138.83 0.0232 0.000 33 36 0.12905 33 37 -0.25387 35 36 -0.11810 35 37 0.59037 35 39 0.10022 9 Singlet-A 9.0402 137.15 0.0184 0.000 31 36 -0.11922 31 37 -0.23589 31 39 0.22098 33 37 -0.17291 33 39 0.11672 34 37 0.52150 34 39 -0.13947 10 Singlet-A 9.0715 136.67 0.0085 0.000 31 39 -0.12597 32 38 -0.15334 33 37 0.35626 34 37 0.25015 34 38 -0.11565 34 39 0.15379 35 37 0.20115 35 38 -0.34834 11 Singlet-A 9.1098 136.10 0.0317 0.000 31 37 0.17759 31 39 -0.12204 32 36 0.11338 32 37 -0.16399 32 38 0.20231 33 37 0.11687 33 38 0.10908 34 37 0.32680 34 38 0.14047 34 39 0.13422 35 37 0.10237 35 38 0.39342 12 Singlet-A 9.1416 135.63 0.0215 0.000 31 37 0.34853 31 39 -0.15687 32 37 0.14028 33 36 0.10433 33 37 -0.34653 33 38 -0.10016 33 39 -0.17608 34 37 0.17834 35 37 -0.24433 35 38 -0.14241 13 Singlet-A 9.1785 135.08 0.0425 0.000 32 37 0.24117 32 38 -0.32457 34 38 -0.35565 35 38 0.38431 35 39 -0.11061 14 Singlet-A 9.1914 134.89 0.0395 0.000 30 38 0.16067 30 39 -0.12752 32 37 0.17325 32 38 -0.25284 34 38 0.50951 34 39 -0.12407 35 39 -0.14302 15 Singlet-A 9.2529 134.00 0.0056 0.000 28 36 -0.11969 30 37 0.13232 30 38 -0.10905 31 37 -0.28136 33 37 -0.17772 34 39 0.44047 35 39 -0.29700 16 Singlet-A 9.2734 133.70 0.0029 0.000 29 38 0.17388 30 37 -0.24967 30 38 0.30222 30 39 -0.25573 32 37 -0.20823 33 37 -0.10291 34 38 -0.14980 35 38 -0.11987 35 39 -0.26593 17 Singlet-A 9.3157 133.09 0.0032 0.000 29 37 -0.13977 30 38 0.22705 30 39 -0.12885 31 37 -0.15284 33 38 -0.15063 34 39 0.29564 35 39 0.44834 18 Singlet-A 9.3270 132.93 0.0316 0.000 28 36 0.28562 29 37 -0.17261 30 37 0.24899 30 38 0.15554 31 37 -0.17272 31 38 -0.10284 31 39 -0.17834 32 37 0.18281 32 38 0.23470 33 38 -0.10146 34 38 -0.10660 34 39 -0.16397 35 39 -0.18230 19 Singlet-A 9.3369 132.79 0.0156 0.000 28 36 0.10279 29 37 0.18761 30 37 -0.19693 32 37 0.47388 32 38 0.23956 33 38 0.17496 34 39 0.20925 20 Singlet-A 9.4019 131.87 0.0067 0.000 28 36 -0.15873 29 37 -0.20967 30 37 0.11392 31 38 -0.25570 32 38 -0.12242 33 38 0.52883 PT1672.700S Mon Apr 24 16:49:39 2023 -19.13340 -19.12996 -19.12399 -19.12349 -19.12107 -19.11372 -19.11235 -1.03004 -1.01751 -1.01406 -1.01228 -1.00581 -0.99790 -0.99005 -0.55088 -0.53806 -0.53170 -0.52993 -0.52808 -0.52051 -0.51931 -0.43645 -0.41490 -0.41258 -0.40363 -0.39243 -0.39076 -0.37482 -0.33337 -0.32785 -0.32340 -0.32248 -0.32089 -0.31579 -0.31352 0.00601 0.04705 0.05195 0.05528 0.08250 0.09542 0.10480 0.11309 0.11448 0.12932 0.14318 0.15016 0.15421 0.16031 0.16513 0.16689 0.17636 0.18844 0.19636 0.20609 0.20764 0.22163 0.22846 0.23335 0.23773 0.24547 0.25722 0.26280 0.27007 0.27200 0.27668 0.28452 0.29198 0.29361 0.31262 0.32091 0.36807 0.39573 0.42694 0.45095 0.47012 0.47453 0.50193 0.51488 0.52157 0.54424 0.55278 0.57386 0.57681 0.58117 0.60303 0.61817 0.62538 0.62989 0.64237 0.66563 0.92930 0.93636 0.96735 0.97505 0.98214 0.98906 0.99534 1.00303 1.00591 1.02751 1.03346 1.04489 1.05635 1.07082 1.07446 1.08933 1.09213 1.09594 1.11288 1.12155 1.13647 1.20557 1.22927 1.25057 1.25877 1.27234 1.28680 1.29501 1.31024 1.33538 1.35044 1.37183 1.37696 1.38123 1.40535 1.43391 1.43652 1.44344 1.46089 1.49315 1.49932 1.54075 1.58289 1.59691 1.60448 1.62169 1.62876 1.64804 1.67540 1.71612 1.72068 1.75583 1.76276 1.78832 1.80221 1.84604 2.01763 2.03111 2.03303 2.04228 2.05443 2.20763 2.25427 2.28574 2.30191 2.33826 2.35164 2.37781 2.40157 2.44178 2.54209 2.57663 2.57761 2.59148 2.60634 2.68030 2.68987 2.70691 2.72712 2.75328 2.76460 2.78214 2.80402 2.83659 3.06410 3.07511 3.08515 3.09360 3.09989 3.10413 3.12161 3.13003 3.13565 3.14270 3.15453 3.17779 3.18656 3.20889 3.27934 3.30535 3.31425 3.32507 3.33886 3.35050 3.38072 3.68485 3.69330 3.70346 3.71818 3.72296 3.73954 3.75845 3.89601 3.90022 3.90949 3.91124 3.93193 3.93617 3.95873 4.99919 5.00673 5.01429 5.01680 5.02976 5.04982 5.06614 5.34133 5.37036 5.38364 5.42224 5.45061 5.45687 5.49151 5.64174 5.64675 5.65547 5.67115 5.69485 5.72642 5.74033 49.87590 49.89236 49.90166 49.91198 49.91930 49.93196 49.96578 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 -0.717883 0.339889 0.395584 0.376135 -0.767605 0.358324 -0.711368 0.397363 0.410274 0.307854 -0.779623 0.403120 -0.731159 0.309398 0.410325 -0.737742 0.319338 0.408359 -0.812686 0.411472 0.410631 -0.00000 -7.8286 -0.8184 1.2584 7.9712 -47.6007 -65.2476 -33.5972 3.5553 -8.3176 -3.9444 1.2145 -16.4325 15.2179 3.5553 -8.3176 -3.9444 -91.6010 -24.3013 19.1511 -30.1758 -8.0313 7.1240 5.4903 5.0060 -4.6083 -8.1139 -743.4449 -927.1769 -234.8940 23.7238 -25.5671 70.7756 26.4428 -41.6857 -52.3979 -241.1480 -169.6934 -177.8231 5.6671 -10.9338 -16.6051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610074 RMSD=2.375e-09 PG=C01 [X(H14O7)] 0 -2.1557242974 0.0759015491 0.2456112983 0 -3.0498456732 0.3671231112 0.4635292635 0 -1.5535249087 0.8091360894 0.5069843461 0 0.5262902685 1.6070353366 -0.8687995315 0 -0.1212846898 1.807006418 0.864390012 0 -0.1516744328 2.6024719582 1.40939878 0 -1.3522376702 -0.3504150279 -2.3761571157 0 -1.7203830476 -0.2595665818 -1.4709985517 0 0.4580924453 1.1587974486 1.3351514874 0 -1.0895322814 -1.2761834338 -2.4488774694 0 0.8513500592 1.2705074094 -1.7267703363 0 0.1211440329 0.6991614857 -2.0449112451 0 2.6908059379 -0.4639643409 -0.6159432385 0 2.5488033916 -1.3415813176 -0.9913661262 0 2.0549057684 0.123048502 -1.0883289217 0 -0.8446167124 -1.9513061193 1.6213710594 0 -1.2476846578 -2.1072185578 2.4842177812 0 -1.4193295926 -1.2864648788 1.1854938875 0 1.3795870382 -0.252142603 1.8502715561 0 1.8867536182 -0.3965207042 1.0227434774 0 0.6520535281 -0.9087295499 1.8172032846 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:-2.1557,.0759,.2456;-3.0498,.3671,.4635;-1.5535,.8091,.507;.5263,1.607,-.8688;-.1213,1.807,.8644;-.1517,2.6025,1.4094;-1.3522,-.3504,-2.3762;-1.7204,-.2596,-1.471;.4581,1.1588,1.3352;-1.0895,-1.2762,-2.4489;.8514,1.2705,-1.7268;.1211,.6992,-2.0449;2.6908,-.464,-.6159;2.5488,-1.3416,-.9914;2.0549,.123,-1.0883;-.8446,-1.9513,1.6214;-1.2477,-2.1072,2.4842;-1.4193,-1.2865,1.1855;1.3796,-.2521,1.8503;1.8868,-.3965,1.0227;.6521,-.9087,1.8172; 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/ CONF57 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 35 387.0843991373 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) -0.0178760780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965273 0.000000 0.984171 1.560846 0.000000 3.283212 4.012634 2.618216 0.000000 2.741998 3.287921 1.781796 1.860991 0.000000 3.428436 3.780324 2.448589 2.576959 0.964740 0.000000 2.775069 3.385344 3.114094 3.103644 4.082996 4.948871 0.000000 1.802446 2.429528 2.254414 2.982346 3.504551 4.353022 0.981375 0.000000 3.031798 3.700284 2.203345 2.250104 0.988670 1.568925 4.396456 3.825178 0.000000 3.197682 3.876261 3.647049 3.663397 4.628316 5.550661 0.965065 1.545228 4.758482 0.000000 3.789442 4.564301 3.314506 0.977256 2.819213 3.551865 2.811564 3.003391 3.089093 3.282392 0.000000 3.289236 4.056809 3.054305 1.540006 3.122519 3.953388 1.839073 2.154010 3.427772 2.351789 0.980230 0.000000 4.952029 5.900089 4.571225 3.006344 3.905963 4.645938 4.411060 4.497942 3.380109 4.279054 2.761508 3.161957 0.000000 5.066750 6.031688 4.868238 3.577698 4.526235 5.349001 4.256545 4.430209 4.004454 3.919962 3.200808 3.341873 0.965049 0.000000 4.417129 5.341004 4.004561 2.141746 3.374112 4.153936 3.673050 3.813874 3.081533 3.700869 1.781240 2.233023 0.985952 1.548702 0.000000 2.778721 3.402756 3.060139 4.554353 3.901428 4.611073 4.335985 3.632038 3.384039 4.133122 4.946356 4.625938 4.440380 4.325906 4.478019 0.000000 3.256057 3.667879 3.536681 5.308992 4.383352 4.953550 5.169191 4.391013 3.859649 5.005103 5.792012 5.501134 5.274750 5.203768 5.352036 0.965027 0.000000 1.811546 2.431906 2.206791 4.046962 3.370103 4.096451 3.683212 2.863932 3.086490 3.649319 4.491701 4.092834 4.562335 4.526349 4.384896 0.980968 1.545892 0.000000 3.896277 4.682565 3.396156 3.402647 2.732155 3.269244 5.033411 4.543204 1.762173 5.062400 3.923356 4.202512 2.801139 3.260191 3.038453 2.808315 3.278071 3.057072 0.000000 4.143518 5.026518 3.681730 3.072952 2.985436 3.646731 4.695287 4.387361 2.134874 4.656634 3.377998 3.705186 1.826566 2.321225 2.180563 3.199390 3.858380 3.427634 0.981257 0.000000 3.364969 4.142981 3.087444 3.682323 2.980122 3.625027 4.681150 4.106354 2.131821 4.622509 4.165158 4.217002 3.205391 3.416589 3.387429 1.834486 2.343137 2.198265 0.980564 1.554995 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:-2.069,.6115,.393;-2.8953,.8292,.8419;-1.4304,.3544,1.0963;1.1016,1.0193,1.1418;.0025,-.2248,1.983;-.0171,-.4818,2.9127;-.5967,2.5252,-.9749;-1.2014,1.883,-.5448;.2401,-1.0338,1.4668;-.5421,2.2412,-1.8956;1.5959,1.569,.5027;.8941,1.968,-.0534;2.5449,-.5711,-.9619;2.3335,-.4229,-1.8918;2.2419,.2438,-.4969;-1.7568,-1.6469,-1.1956;-2.4363,-2.3055,-1.0064;-1.9973,-.866,-.6527;.6055,-2.2162,.2123;1.3015,-1.709,-.2581;-.2033,-2.0944,-.3286; 1.1211845 1.1059246 0.8215766 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= 2.00D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366467170928 -535.380126110675 -0.013658939748 -535.380189295680 -0.000063185004 -535.380201600969 -0.000012305289 -535.380208299223 -0.000006698254 -535.380208347689 -0.000000048466 -535.380208355030 -0.000000007342 -535.380208355317 -0.000000000287 -535.380208355 8 5.334611126896e+02 -2.039976463659e+03 5.840599965879e+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. PT498S Mon Apr 24 16:50:42 2023 -19.13314 -19.12961 -19.12379 -19.12334 -19.12082 -19.11361 -19.11213 -1.02912 -1.01650 -1.01295 -1.01121 -1.00472 -0.99676 -0.98888 -0.54985 -0.53695 -0.53057 -0.52870 -0.52699 -0.51930 -0.51822 -0.43648 -0.41505 -0.41276 -0.40378 -0.39265 -0.39105 -0.37509 -0.33356 -0.32803 -0.32365 -0.32273 -0.32111 -0.31599 -0.31376 0.00501 0.04535 0.05046 0.05370 0.08069 0.09349 0.10314 0.11257 0.11385 0.12794 0.14223 0.14894 0.15309 0.15829 0.16311 0.16498 0.17476 0.18652 0.19409 0.20430 0.20529 0.21837 0.22527 0.22947 0.23332 0.24012 0.25412 0.26058 0.26866 0.27030 0.27417 0.28025 0.28944 0.29131 0.30225 0.31083 0.35189 0.37456 0.39775 0.42872 0.44672 0.46173 0.47613 0.48467 0.49350 0.49922 0.50889 0.52375 0.53799 0.54509 0.55697 0.56223 0.56797 0.57228 0.57893 0.58568 0.60268 0.63176 0.63926 0.66951 0.67760 0.68814 0.69092 0.71722 0.73501 0.73854 0.75268 0.76624 0.77254 0.78030 0.80526 0.82944 0.83303 0.84823 0.85994 0.86425 0.87245 0.87973 0.88737 0.89455 0.90625 0.91409 0.92284 0.93237 0.93785 0.95198 0.95404 0.95893 0.98221 0.99243 0.99708 1.00711 1.01631 1.03270 1.03771 1.04444 1.05112 1.06853 1.07291 1.08020 1.09277 1.10331 1.11415 1.12016 1.12712 1.13383 1.15251 1.17038 1.18840 1.19638 1.21040 1.21727 1.23418 1.25178 1.26319 1.27882 1.28384 1.30860 1.32979 1.33988 1.35536 1.36909 1.37369 1.39275 1.39768 1.42842 1.44528 1.46625 1.47917 1.50053 1.52931 1.53130 1.54118 1.54959 1.56348 1.57166 1.58187 1.59861 1.63054 1.65629 1.66501 1.68688 1.73292 1.76704 1.77114 1.79337 1.83660 1.84479 1.93073 1.99020 1.99549 2.07739 2.11406 2.15689 2.16935 2.20821 2.22462 2.24197 2.28194 2.33115 2.34210 2.69752 2.70789 2.71515 2.73448 2.74849 2.75165 2.76817 2.78255 2.80246 2.85147 2.86565 2.88947 2.92133 3.00649 3.05542 3.10321 3.11634 3.13292 3.16605 3.19212 3.19896 3.21904 3.22407 3.23456 3.27350 3.29026 3.30028 3.31910 3.32648 3.34171 3.36937 3.39171 3.40869 3.42000 3.43140 3.44735 3.45181 3.46057 3.46867 3.47982 3.50303 3.51634 3.51701 3.53746 3.54702 3.55523 3.57425 3.58919 3.62320 3.73879 3.79868 3.83593 3.84244 3.85739 3.90169 3.95318 4.01526 4.02920 4.03947 4.04378 4.07168 4.13495 4.14980 4.15471 4.16600 4.16916 4.19633 4.19831 4.21513 4.23392 4.30400 4.32745 4.35484 4.36562 4.37084 4.38788 4.42064 4.62727 4.64345 4.65182 4.65415 4.65810 4.75271 4.76453 4.82536 4.84772 4.85270 4.87312 4.88625 4.89189 4.90484 5.01368 5.01679 5.01932 5.02879 5.05658 5.14037 5.14981 5.15659 5.17967 5.19480 5.20516 5.22888 5.23191 5.25896 5.26369 5.28293 5.29457 5.29903 5.31889 5.32250 5.33112 5.33631 5.35296 5.37269 5.37648 5.38202 5.39085 5.41521 5.42237 5.42651 5.44235 5.45542 5.46513 5.53293 5.55660 5.57723 5.58418 5.59379 5.59823 5.60119 5.61072 5.62024 5.65136 5.68306 5.69075 5.70784 5.72775 5.73894 5.76473 5.78177 5.80695 5.83574 5.86689 5.88355 5.90910 5.93348 6.93537 6.94853 6.95315 6.97598 6.98709 6.99063 6.99223 7.00450 7.03056 7.04659 7.07900 7.08834 7.10392 7.16956 14.35954 14.36393 14.36560 14.37045 14.37748 14.38537 14.38691 14.38906 14.39487 14.39597 14.40886 14.41254 14.43665 14.44836 14.45340 14.46043 14.46878 14.47735 14.48304 14.49320 14.50672 14.66698 14.67563 14.67997 14.68168 14.68553 14.69590 14.71616 15.05414 15.05842 15.06592 15.06891 15.07200 15.07820 15.08804 49.99952 50.00593 50.01728 50.03683 50.06069 50.06586 50.08497 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 -0.737996 0.300712 0.442839 0.395991 -0.751612 0.318228 -0.767563 0.473900 0.456115 0.283149 -0.841172 0.437922 -0.779379 0.284171 0.485781 -0.779120 0.294876 0.470276 -0.894482 0.458029 0.449337 -0.00000 -7.5112 -0.7661 1.2588 7.6543 -47.0247 -63.9288 -33.5196 3.3413 -8.0018 -3.8099 1.1330 -15.7711 14.6381 3.3413 -8.0018 -3.8099 -87.7711 -23.1202 18.8114 -28.8333 -7.8964 7.2559 5.3396 4.6157 -4.5935 -8.0234 -735.1028 -909.5612 -233.8584 21.3925 -25.5441 69.2589 24.0475 -40.4659 -50.7090 -238.2463 -169.9376 -176.8639 6.8990 -9.9482 -15.9016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802084 RMSD=7.964e-09 Dipole=-2.667372,-0.289719,1.3674869 Quadrupole=-1.4324263,5.0451031,-3.6126767,-3.3077337,-8.2651922,8.852826 PG=C01 [X(H14O7)] 0 -2.1557242974 0.0759015491 0.2456112983 0 -3.0498456732 0.3671231112 0.4635292635 0 -1.5535249087 0.8091360894 0.5069843461 0 0.5262902685 1.6070353366 -0.8687995315 0 -0.1212846898 1.807006418 0.864390012 0 -0.1516744328 2.6024719582 1.40939878 0 -1.3522376702 -0.3504150279 -2.3761571157 0 -1.7203830476 -0.2595665818 -1.4709985517 0 0.4580924453 1.1587974486 1.3351514874 0 -1.0895322814 -1.2761834338 -2.4488774694 0 0.8513500592 1.2705074094 -1.7267703363 0 0.1211440329 0.6991614857 -2.0449112451 0 2.6908059379 -0.4639643409 -0.6159432385 0 2.5488033916 -1.3415813176 -0.9913661262 0 2.0549057684 0.123048502 -1.0883289217 0 -0.8446167124 -1.9513061193 1.6213710594 0 -1.2476846578 -2.1072185578 2.4842177812 0 -1.4193295926 -1.2864648788 1.1854938875 0 1.3795870382 -0.252142603 1.8502715561 0 1.8867536182 -0.3965207042 1.0227434774 0 0.6520535281 -0.9087295499 1.8172032846