Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF30 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:-.9166,1.5954,-1.1907;-.2135,2.066,-.7031;-1.3636,1.0631,-.5097;2.8856,-.2538,.4708;.164,-.8284,2.3245;.8834,-.5502,1.7175;-1.2371,-2.4196,-.8347;-1.8412,-2.4682,-1.5818;.1454,-1.7878,2.2481;-1.6058,-1.7122,-.2697;1.9716,.0476,.4804;1.5683,-.2622,-.3718;.694,-.6185,-1.7707;.0893,-1.3341,-1.4892;.1317,.1824,-1.723;-1.9351,-.2338,.7326;-1.2136,-.3923,1.3872;-2.7515,-.1973,1.2403;1.2612,2.7117,.217;1.6225,1.8147,.3604;1.8006,3.0747,-.492; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071446/Gau-27305.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071446/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3 #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/ CONF30 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 17 11 8 10 14 16 12 20 13 14 15 17 18 20 21 0.9765 0.9731 1.8383 1.8543 1.8847 0.9624 0.9815 0.9626 1.7224 1.7527 0.962 0.9775 1.8347 1.8163 0.9924 1.8052 1.6877 0.9782 0.9797 0.987 0.962 0.9776 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 4 4 4 6 6 12 12 12 14 3 3 3 10 10 17 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 9 17 17 10 14 14 6 12 20 12 20 20 14 15 15 10 17 18 17 18 18 20 21 21 104.1742 95.9922 92.5267 104.3381 100.2493 101.171 104.3966 101.932 92.9076 119.3237 106.2398 119.3123 104.318 105.1122 99.7849 103.6596 94.8431 103.2538 98.127 109.025 125.3853 95.8968 118.4234 106.0475 92.7062 102.2212 104.3091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 7 11 7 1 5 11 1 1 5 7 11 7 1 5 11 2 3 6 10 12 14 15 17 20 2 3 6 10 12 14 15 17 20 19 16 11 16 13 13 13 16 19 19 16 11 16 13 13 13 16 19 5 4 3 4 2 3 5 2 1 5 4 3 4 2 3 5 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8089 171.2143 168.0657 171.6294 169.2141 165.8862 178.4016 168.4435 173.1293 186.8988 180.4297 176.3658 182.7857 179.9625 180.4487 170.1797 178.4612 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 3 3 2 2 2 15 15 15 3 3 15 15 9 9 9 17 17 17 6 6 6 9 9 9 8 8 10 10 8 8 8 14 14 14 4 4 6 6 20 20 4 4 6 6 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 12 14 12 14 10 17 18 10 17 18 20 21 20 21 4 12 20 4 12 20 3 10 18 3 10 18 12 15 12 15 3 17 18 3 17 18 14 15 14 15 14 15 2 21 2 21 2 21 27.2893 130.7533 -76.8273 26.6367 -122.2655 -24.5798 104.0871 -27.3708 70.3149 -161.0181 63.5802 168.1781 -29.1203 75.4776 -56.7851 61.6201 164.9184 -159.8487 -41.4435 61.8548 -22.9118 75.718 -163.5179 -128.9574 -30.3276 90.4365 168.189 71.7394 63.6209 -32.8288 -70.3852 -179.9035 68.3457 30.6255 -78.8928 169.3563 107.6589 -148.2667 -21.0214 83.053 -127.8152 -23.7408 145.2236 43.8895 -75.4947 -176.8287 31.0125 -70.3215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.8128141467 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.67D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 32 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00093 0.00222 0.00277 0.00385 0.00452 0.00486 0.00598 0.00919 0.00937 0.01123 0.01376 0.01456 0.01747 0.01936 0.03183 0.03606 0.03947 0.04126 0.04231 0.04436 0.04522 0.04709 0.04972 0.04989 0.05253 0.05458 0.05688 0.05761 0.05905 0.06307 0.06433 0.06499 0.06550 0.06828 0.07051 0.07335 0.07644 0.07864 0.08213 0.09267 0.09813 0.10283 0.44909 0.45664 0.47798 0.48200 0.49342 0.49594 0.50394 0.51057 0.53527 0.54959 0.55018 0.55223 0.55631 0.62448 -6.15541389e-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 A45 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 1.85086 1.84825 3.51080 3.50053 3.50043 1.82331 1.85758 1.82387 3.30874 3.35814 1.82369 1.85565 3.48576 3.40379 1.86961 3.41486 3.30812 1.85245 1.85467 1.86647 1.82380 1.85342 1.82363 1.82499 1.68944 1.61529 1.83462 1.79160 1.90096 1.83410 1.91202 1.63809 2.13055 1.86501 2.15911 1.89616 1.58706 1.78642 1.82712 1.65461 1.80270 1.71341 1.79862 2.13742 1.79775 2.11522 1.85404 1.64879 1.91811 1.83435 3.04555 2.97017 2.99830 2.94040 2.93263 2.94286 2.91122 3.04894 2.92586 3.01285 3.23180 3.10250 3.08930 3.19891 3.10434 3.11008 3.02943 3.04789 0.42951 2.25617 -1.39459 0.43207 -2.12035 -0.29772 1.79493 -0.44510 1.37752 -2.81301 1.20372 3.06603 -0.41780 1.44451 -0.65202 1.54634 -2.94724 -2.63384 -0.43548 1.35413 -0.70738 1.03956 -2.98768 -2.62678 -0.87984 1.37611 3.02936 1.34737 1.17802 -0.50397 -1.43011 3.03075 0.96010 0.48453 -1.33779 2.87474 1.80434 -2.66592 -0.57207 1.24085 -2.18641 -0.37349 2.60222 0.68248 -1.39641 2.96705 0.49947 -1.42026 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00015 -0.00003 0.00000 -0.00000 -0.00000 -0.00007 0.00013 -0.00000 -0.00000 -0.00018 0.00010 -0.00003 0.00016 0.00024 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00005 -0.00006 -0.00008 0.00003 -0.00001 0.00066 0.00001 0.00011 -0.00034 -0.00027 0.00003 0.00002 -0.00008 0.00006 0.00032 0.00007 -0.00001 0.00007 0.00051 -0.00015 -0.00015 -0.00001 -0.00020 0.00000 0.00003 -0.00007 0.00002 0.00025 -0.00014 -0.00001 -0.00002 -0.00037 0.00031 0.00017 -0.00021 -0.00027 0.00010 0.00038 -0.00003 -0.00004 0.00004 0.00001 0.00005 0.00024 -0.00034 -0.00014 -0.00006 -0.00019 -0.00011 0.00033 0.00039 0.00026 0.00019 0.00025 0.00011 0.00024 0.00029 0.00030 0.00035 0.00128 0.00102 0.00136 0.00050 0.00024 0.00058 -0.00064 -0.00013 -0.00026 -0.00092 -0.00041 -0.00055 0.00027 0.00021 0.00035 0.00028 -0.00021 -0.00016 -0.00005 -0.00023 -0.00017 -0.00006 -0.00051 -0.00047 -0.00020 -0.00015 -0.00027 -0.00022 0.00057 0.00068 0.00020 0.00031 0.00012 0.00023 -0.00002 0.00001 0.00027 0.00008 -0.00030 -0.00001 -0.00001 0.00000 -0.00010 0.00015 0.00000 -0.00003 0.00031 0.00029 -0.00001 -0.00007 0.00008 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 -0.00007 0.00012 -0.00005 0.00001 -0.00009 -0.00008 0.00005 0.00013 0.00003 -0.00008 -0.00007 0.00004 -0.00005 0.00001 0.00001 -0.00018 0.00007 -0.00001 0.00004 0.00002 0.00000 -0.00011 0.00003 0.00002 0.00006 0.00010 0.00016 0.00002 0.00000 -0.00002 0.00031 0.00008 -0.00010 -0.00007 0.00012 -0.00014 0.00009 0.00012 -0.00009 -0.00000 -0.00009 -0.00006 -0.00003 -0.00005 -0.00002 -0.00001 -0.00004 -0.00016 -0.00001 -0.00004 -0.00016 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00008 -0.00006 -0.00007 -0.00014 0.00013 0.00014 0.00010 0.00020 0.00020 0.00017 -0.00028 -0.00024 -0.00019 -0.00015 0.00013 0.00031 0.00023 0.00010 0.00028 0.00020 -0.00014 -0.00014 -0.00006 -0.00006 0.00004 0.00003 0.00024 0.00033 0.00010 0.00020 0.00011 0.00020 -0.00002 0.00001 0.00029 0.00024 -0.00033 -0.00001 -0.00002 -0.00000 -0.00018 0.00027 -0.00000 -0.00003 0.00013 0.00039 -0.00004 0.00009 0.00032 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00001 0.00004 -0.00008 -0.00007 -0.00003 -0.00008 0.00079 -0.00005 0.00012 -0.00043 -0.00034 0.00008 0.00015 -0.00005 -0.00002 0.00025 0.00010 -0.00006 0.00008 0.00052 -0.00034 -0.00008 -0.00001 -0.00016 0.00002 0.00003 -0.00018 0.00005 0.00027 -0.00008 0.00009 0.00014 -0.00035 0.00031 0.00015 0.00010 -0.00019 -0.00000 0.00031 0.00009 -0.00017 0.00013 0.00013 -0.00004 0.00024 -0.00043 -0.00021 -0.00010 -0.00024 -0.00013 0.00032 0.00035 0.00010 0.00018 0.00021 -0.00004 0.00025 0.00031 0.00032 0.00038 0.00128 0.00101 0.00128 0.00044 0.00017 0.00044 -0.00050 0.00001 -0.00016 -0.00072 -0.00021 -0.00038 -0.00001 -0.00003 0.00016 0.00013 -0.00008 0.00016 0.00019 -0.00013 0.00011 0.00014 -0.00065 -0.00062 -0.00025 -0.00021 -0.00023 -0.00019 0.00081 0.00101 0.00031 0.00051 0.00023 0.00043 1.85084 1.84826 3.51110 3.50077 3.50010 1.82330 1.85756 1.82387 3.30857 3.35841 1.82369 1.85562 3.48590 3.40418 1.86957 3.41495 3.30844 1.85244 1.85465 1.86647 1.82380 1.85339 1.82362 1.82503 1.68936 1.61522 1.83459 1.79152 1.90175 1.83405 1.91213 1.63766 2.13020 1.86509 2.15926 1.89611 1.58704 1.78667 1.82722 1.65455 1.80277 1.71393 1.79828 2.13734 1.79774 2.11506 1.85406 1.64882 1.91793 1.83440 3.04581 2.97009 2.99840 2.94055 2.93228 2.94316 2.91136 3.04904 2.92567 3.01285 3.23211 3.10259 3.08913 3.19904 3.10447 3.11004 3.02967 3.04746 0.42930 2.25607 -1.39483 0.43194 -2.12003 -0.29737 1.79503 -0.44493 1.37773 -2.81305 1.20397 3.06635 -0.41748 1.44489 -0.65074 1.54735 -2.94597 -2.63340 -0.43531 1.35457 -0.70789 1.03957 -2.98784 -2.62750 -0.88005 1.37573 3.02935 1.34734 1.17818 -0.50383 -1.43019 3.03091 0.96029 0.48440 -1.33769 2.87488 1.80369 -2.66654 -0.57232 1.24064 -2.18664 -0.37368 2.60303 0.68350 -1.39610 2.96755 0.49970 -1.41983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001298 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.990186e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 17 11 8 10 14 16 12 20 13 14 15 17 18 20 21 0.9794 0.9781 1.8578 1.8524 1.8523 0.9649 0.983 0.9652 1.7509 1.777 0.9651 0.982 1.8446 1.8012 0.9894 1.8071 1.7506 0.9803 0.9814 0.9877 0.9651 0.9808 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 4 4 4 6 6 12 12 12 14 3 3 3 10 10 17 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 9 17 17 10 14 14 6 12 20 12 20 20 14 15 15 10 17 18 17 18 18 20 21 21 104.5642 96.7975 92.5493 105.1163 102.6513 108.9171 105.0859 109.5504 93.8557 122.0713 106.8574 123.7078 108.6421 90.9319 102.3546 104.6865 94.8021 103.2869 98.1711 103.0531 122.4654 103.0034 121.193 106.2285 94.4688 109.8995 105.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 7 11 7 1 5 11 1 1 5 7 11 7 1 5 2 3 6 10 12 14 15 17 20 2 3 6 10 12 14 15 17 19 16 11 16 13 13 13 16 19 19 16 11 16 13 13 13 16 5 4 3 4 2 3 5 2 1 5 4 3 4 2 3 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.178 171.7902 168.4727 168.0273 168.6132 166.8004 174.6913 167.6395 172.6236 185.1688 177.7603 177.0038 183.284 177.8657 178.1944 173.5733 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 3 3 2 2 2 15 15 15 3 3 15 15 9 9 9 17 17 17 6 6 6 9 9 9 8 8 10 10 8 8 8 14 14 14 4 4 6 6 20 20 4 4 6 6 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 12 14 12 14 10 17 18 10 17 18 20 21 20 21 4 12 20 4 12 20 3 10 18 3 10 18 12 15 12 15 3 17 18 3 17 18 14 15 14 15 14 15 2 21 2 21 2 24.609 129.269 -79.9039 24.7561 -121.4871 -17.0583 102.8422 -25.5026 78.9262 -161.1733 68.968 175.6707 -23.9383 82.7644 -37.3582 88.5986 -168.8646 -150.9077 -24.9509 77.5859 -40.5301 59.5622 -171.1813 -150.5034 -50.4111 78.8454 173.5694 77.1988 67.4955 -28.8751 -81.9394 173.6493 55.0099 27.7614 -76.6499 164.7107 103.381 -152.7462 -32.777 71.0957 -125.272 -21.3993 149.096 39.1034 -80.0082 169.9992 28.6175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186997601 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:-.9167,1.5954,-1.1907;-.2135,2.066,-.7031;-1.3636,1.0631,-.5097;2.8856,-.2538,.4709;.164,-.8284,2.3245;.8834,-.5502,1.7175;-1.2371,-2.4196,-.8347;-1.8412,-2.4682,-1.5818;.1454,-1.7878,2.2481;-1.6058,-1.7122,-.2698;1.9716,.0476,.4804;1.5683,-.2622,-.3718;.694,-.6185,-1.7707;.0893,-1.3341,-1.4892;.1317,.1823,-1.723;-1.9351,-.2338,.7326;-1.2136,-.3923,1.3872;-2.7515,-.1973,1.2403;1.2612,2.7117,.217;1.6225,1.8147,.3604;1.8006,3.0747,-.492; 0.000000 0.976527 0.000000 0.973060 1.538120 0.000000 4.542830 4.045259 4.555303 0.000000 4.404505 4.205592 3.734190 3.342577 0.000000 4.037535 3.729260 3.551361 2.377062 0.981530 0.000000 4.043477 4.602799 3.500116 4.836509 3.804633 3.808535 0.000000 4.185759 4.896978 3.721253 5.608838 4.687089 4.689091 0.962001 0.000000 4.939613 4.867309 4.243860 3.608342 0.962559 1.535533 3.437187 4.367835 0.000000 3.501938 4.049863 2.796207 4.779952 3.262422 3.390531 0.977455 1.532464 3.067930 0.000000 3.678361 3.201480 3.624205 0.962412 2.726824 1.752704 4.255883 5.011907 3.135063 4.056802 0.000000 3.208839 2.950512 3.220486 1.563726 3.092333 2.217448 3.569194 4.237349 3.349020 3.491140 0.992378 0.000000 2.798565 3.028193 2.941327 3.156069 4.134658 3.493995 2.801636 3.143854 4.221257 2.956009 2.672723 1.687726 0.000000 3.111799 3.502949 2.969353 3.581640 3.847798 3.395307 1.834690 2.240838 3.765185 2.122132 3.054765 2.141297 0.978240 0.000000 1.838277 2.169716 2.117504 3.547825 4.171943 3.597065 3.071310 3.307184 4.433020 2.953028 2.873736 2.021720 0.979666 1.534969 0.000000 2.842981 3.211621 1.884689 4.827827 2.700760 3.002392 2.778701 3.218377 3.006716 1.816281 3.924973 3.673514 3.650571 3.200863 3.236545 0.000000 3.268795 3.378340 2.395639 4.202616 1.722367 2.128744 3.007839 3.676719 2.129662 2.154405 3.340879 3.293953 3.696261 3.295203 3.437113 0.987029 0.000000 3.534154 3.916735 2.564660 5.689603 3.173975 3.683064 3.396662 3.734979 3.455080 2.426483 4.790113 4.611279 4.595070 4.100332 4.151909 0.962045 1.557159 0.000000 2.823238 1.854256 3.183571 3.390716 4.263550 3.610277 5.803227 6.300102 5.061200 5.294094 2.769703 3.047133 3.919532 4.544548 3.381848 4.377010 4.138705 5.060727 0.000000 2.983482 2.136614 3.199724 2.426139 3.601500 2.824985 5.247332 5.840537 4.327006 4.822635 1.805214 2.202845 3.365127 3.960632 3.037685 4.122048 3.737442 4.894257 0.977591 0.000000 3.171772 2.262476 3.749505 3.630823 5.083830 4.343131 6.287488 6.721154 5.821643 5.879427 3.183998 3.347145 4.061970 4.833302 3.559001 5.138247 4.963572 5.867570 0.961955 1.531629 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:.7285,-1.7874,-1.0112;1.5289,-1.2331,-.9356;.0487,-1.1793,-1.3502;1.4605,1.4472,2.0935;-.5515,2.3834,-.4061;.081,1.9972,.2375;-2.7198,-.5427,.6946;-3.124,-1.4083,.581;-1.3449,2.5531,.1118;-2.3471,-.3314,-.184;1.1758,1.078,1.2516;.6734,.2498,1.4674;-.1506,-1.2185,1.5841;-1.0788,-.9787,1.3895;.1762,-1.565,.728;-1.3155,.0934,-1.6172;-1.0135,.9665,-1.2695;-1.7498,.2769,-2.4557;2.9277,-.0764,-.5566;2.4097,.4022,.1204;3.5229,-.6361,-.0488; 1.3638094 0.9656302 0.8757942 -19.12840 -19.12680 -19.12483 -19.12386 -19.12280 -19.11470 -19.11276 -1.03057 -1.02091 -1.01669 -1.01253 -1.00529 -1.00139 -0.99153 -0.54467 -0.54196 -0.53229 -0.52847 -0.52667 -0.52338 -0.52039 -0.42874 -0.42710 -0.40977 -0.40334 -0.39960 -0.39356 -0.37657 -0.32888 -0.32746 -0.32388 -0.32247 -0.32104 -0.32005 -0.31225 0.00765 0.04277 0.05582 0.06048 0.08337 0.09242 0.10339 0.11396 0.11808 0.13651 0.14666 0.14976 0.15223 0.15853 0.16166 0.17556 0.18330 0.18817 0.19645 0.20701 0.21703 0.22088 0.22924 0.23833 0.24063 0.25090 0.25608 0.25803 0.26838 0.27754 0.27885 0.28332 0.28768 0.29510 0.30672 0.36595 0.37633 0.41480 0.42889 0.46497 0.46700 0.48297 0.51026 0.52313 0.52890 0.53892 0.54507 0.56119 0.57448 0.58839 0.60164 0.61928 0.63083 0.63962 0.65389 0.69895 0.89450 0.94284 0.95492 0.96589 0.98477 0.99170 1.00015 1.01679 1.02506 1.03915 1.04673 1.05948 1.06237 1.07689 1.09006 1.09090 1.10048 1.10393 1.11481 1.12107 1.13875 1.21201 1.24065 1.25539 1.26933 1.27217 1.29050 1.30049 1.32374 1.33745 1.35794 1.37004 1.38034 1.40585 1.41271 1.42260 1.44254 1.45052 1.46761 1.49823 1.51632 1.55293 1.57507 1.59407 1.59994 1.61195 1.63304 1.65243 1.68802 1.71945 1.73612 1.74890 1.75444 1.79541 1.81400 1.83875 2.01430 2.02973 2.03652 2.04872 2.06610 2.24274 2.27268 2.29320 2.31906 2.33440 2.34800 2.37551 2.41325 2.47650 2.57063 2.58419 2.59887 2.62276 2.64121 2.67272 2.69526 2.72044 2.73556 2.74372 2.75324 2.79017 2.81731 2.85227 3.07088 3.07305 3.08629 3.10024 3.11101 3.11707 3.11975 3.14256 3.15108 3.15579 3.17149 3.18561 3.18690 3.21969 3.29695 3.31038 3.31967 3.33242 3.34818 3.35917 3.37244 3.67087 3.69196 3.71195 3.73202 3.74307 3.76569 3.79805 3.89689 3.90994 3.91225 3.92900 3.93726 3.94768 3.95996 5.01242 5.01494 5.02237 5.03372 5.04654 5.05249 5.06406 5.34845 5.37954 5.40534 5.41833 5.46769 5.48205 5.49411 5.65653 5.66316 5.66737 5.67500 5.68644 5.73489 5.76537 49.87999 49.88218 49.89664 49.91781 49.92729 49.93965 49.98429 1-A. -2.1531 2.1231 1.3643 3.3173 -39.4547 -54.9942 -46.5240 0.9246 15.6540 5.1884 7.5363 -8.0032 0.4670 0.9246 15.6540 5.1884 5.1471 9.1433 -11.9711 -19.7102 -22.8305 8.5028 -8.5889 24.2258 20.2166 5.7275 -801.2713 -619.5315 -352.0836 -8.9162 110.2804 14.4257 25.4359 78.5637 30.5608 -167.5200 -199.4272 -173.5296 -2.4580 8.7540 13.9112 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:-.9362,1.5836,-1.117;-.2324,2.0191,-.5933;-1.3903,.9974,-.4792;2.9587,-.4069,.3671;.1897,-.4618,2.3403;.9131,-.3768,1.6803;-1.2599,-2.4446,-.9677;-1.9392,-2.5977,-1.6359;.2733,-1.3568,2.6917;-1.6315,-1.7514,-.3797;2.0584,-.0599,.359;1.6468,-.3499,-.4926;.652,-.6104,-1.9093;.0445,-1.337,-1.6562;.1075,.1953,-1.7766;-1.9714,-.3307,.674;-1.2488,-.3745,1.346;-2.7967,-.2619,1.1695;1.2341,2.585,.3867;1.6627,1.7028,.3993;1.8053,3.1341,-.1642; 0.000000 0.979431 0.000000 0.978053 1.548434 0.000000 4.618967 4.121968 4.647761 0.000000 4.171840 3.865128 3.546137 3.400601 0.000000 3.884348 3.495995 3.443475 2.430978 0.982988 0.000000 4.043883 4.595670 3.478890 4.871423 4.120230 4.001241 0.000000 4.331098 5.031402 3.816284 5.727244 4.990498 4.905665 0.965058 0.000000 4.961343 4.737480 4.285351 3.676565 0.965151 1.546803 4.114086 5.016328 0.000000 3.485559 4.027382 2.761152 4.841004 3.518337 3.550831 0.981968 1.545602 3.635636 0.000000 3.721230 3.236801 3.703237 0.964853 2.753062 1.777050 4.296327 5.138227 3.210894 4.125830 0.000000 3.286366 3.025466 3.322542 1.569524 3.187732 2.293628 3.614242 4.384016 3.611152 3.567139 0.989356 0.000000 2.821956 3.070460 2.966614 3.247223 4.277298 3.606662 2.811797 3.276968 4.676510 2.975861 2.725148 1.750583 0.000000 3.127660 3.531212 2.982174 3.667591 4.093868 3.578946 1.844587 2.350581 4.354006 2.147176 3.122158 2.212605 0.980276 0.000000 1.857838 2.200362 2.137707 3.617686 4.169867 3.595366 3.081100 3.465526 4.733113 2.960591 2.903836 2.077365 0.981449 1.538315 0.000000 2.818418 3.186153 1.852350 4.940181 2.732036 3.055345 2.769464 3.236680 3.187909 1.801206 4.051136 3.801673 3.692348 3.241372 3.256320 0.000000 3.161936 3.243945 2.287610 4.320001 1.750912 2.187663 3.104623 3.782996 2.256753 2.240643 3.465679 3.430151 3.776961 3.407713 3.451764 0.987692 0.000000 3.477804 3.858269 2.506376 5.812874 3.213943 3.746620 3.419569 3.749871 3.597389 2.444684 4.926462 4.745049 4.636128 4.148887 4.162058 0.965116 1.561981 0.000000 2.823900 1.852402 3.187128 3.453350 3.766984 3.247865 5.775048 6.404793 4.666215 5.253908 2.770476 3.091416 3.977528 4.579339 3.414618 4.342670 3.980400 4.996517 0.000000 3.011234 2.162512 3.254204 2.476212 3.259296 2.554966 5.254646 5.967435 4.067779 4.836347 1.807067 2.238162 3.420805 4.010466 3.070113 4.173353 3.699768 4.933513 0.980789 0.000000 3.290585 2.362110 3.857012 3.761807 4.670463 4.065062 6.415836 7.002935 5.538154 5.977152 3.246459 3.503010 4.289128 5.031593 3.757502 5.193309 4.890642 5.872824 0.965022 1.544781 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:.3862,-1.409,-1.5464;1.2581,-1.0212,-1.3255;-.2122,-.6394,-1.6259;1.5916,.3978,2.5301;.227,2.4012,.1451;.6081,1.7208,.7435;-2.8386,-.3084,.6313;-3.5101,-.9036,.2762;-.3292,2.9508,.7109;-2.4259,.1098,-.1555;1.2944,.3322,1.6145;.6485,-.4162,1.5755;-.4502,-1.7051,1.1325;-1.3273,-1.2723,1.0666;-.1507,-1.7511,.199;-1.3486,.8086,-1.4186;-.7987,1.4527,-.9102;-1.7093,1.2957,-2.1696;2.7935,-.2409,-.6437;2.3932,-.0326,.2271;3.4539,-.9204,-.4608; 1.3429595 0.9530607 0.8839222 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= 3.14D-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 -8.47098660e-01 8.35290173e-01 5.36739685e-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 -0.000721599 0.000677410 -0.002835217 0.001679724 0.001925040 0.001048517 -0.001961581 -0.002565232 0.002553308 0.002681080 -0.000689134 0.000464497 -0.000875964 0.001370382 0.002087801 0.002024775 0.001313483 -0.001727033 0.002504171 -0.001916660 0.000236920 -0.002106201 -0.001229691 -0.002760990 -0.000137045 -0.003332507 0.000846857 -0.001156707 0.002946886 0.002228503 -0.000836482 0.001490036 0.001391844 0.000516907 -0.000567856 -0.000565871 0.001656641 -0.000184764 -0.001673522 -0.001033898 -0.002008810 0.000169789 -0.001142729 0.001715247 -0.000394217 0.000594317 0.000543036 -0.003155764 0.000583326 -0.000024289 0.000853353 -0.002687082 0.000390081 0.001380301 -0.002589475 0.001301415 0.001117620 0.001078479 -0.003447315 0.000898761 0.001929343 0.002293241 -0.002165454 0.003447315 0.001721455 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361211942331 -535.361212563944 -0.000000621613 -535.361212566784 -0.000000002840 -535.361212570175 -0.000000003390 -535.361212570532 -0.000000000357 -535.361212570517 0.000000000015 -535.361212571 6 5.335126148855e+02 -2.047449748613e+03 5.878784311616e+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) PT7920.800S Mon Apr 24 16:56:16 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 -0.759259 0.397857 0.374738 0.336356 -0.716439 0.419242 -0.730108 0.319196 0.309227 0.408416 -0.762817 0.415123 -0.741164 0.389148 0.350399 -0.764653 0.416447 0.345709 -0.730194 0.410089 0.312686 -0.00000 -19.13069 -19.12923 -19.12540 -19.12312 -19.12309 -19.11387 -19.11143 -1.02841 -1.02028 -1.01387 -1.01056 -1.00324 -1.00089 -0.98953 -0.54675 -0.54229 -0.53237 -0.52894 -0.52722 -0.52108 -0.51808 -0.42868 -0.42681 -0.40959 -0.40040 -0.39545 -0.39147 -0.37380 -0.33008 -0.32904 -0.32463 -0.32206 -0.31989 -0.31898 -0.31103 0.00770 0.04314 0.05564 0.05870 0.08349 0.09000 0.10537 0.11420 0.11755 0.13472 0.14478 0.15041 0.15357 0.15809 0.16061 0.17517 0.17627 0.18858 0.19572 0.20106 0.21334 0.21893 0.22985 0.23637 0.24309 0.24817 0.25648 0.25861 0.27001 0.27505 0.28109 0.28290 0.28562 0.30108 0.33145 0.34235 0.36732 0.39634 0.40744 0.45835 0.46194 0.47603 0.50976 0.52065 0.52135 0.53640 0.54454 0.55229 0.57737 0.58359 0.59558 0.61461 0.62695 0.63544 0.63766 0.68861 0.90166 0.92672 0.96249 0.96451 0.98138 1.00893 1.01598 1.02207 1.03537 1.04838 1.05036 1.06054 1.06710 1.07714 1.08102 1.08365 1.08895 1.09053 1.10576 1.10868 1.13740 1.22160 1.23481 1.26174 1.26398 1.27679 1.28996 1.29984 1.32277 1.33487 1.34183 1.36355 1.36882 1.38834 1.39840 1.42142 1.42822 1.45349 1.47458 1.49890 1.54119 1.55611 1.57780 1.58536 1.59074 1.61080 1.63020 1.65027 1.69274 1.70218 1.72435 1.73856 1.74476 1.79264 1.81729 1.84806 2.01670 2.02915 2.03590 2.04914 2.05464 2.23772 2.25130 2.27041 2.30496 2.31047 2.33390 2.35879 2.39576 2.45280 2.55436 2.56161 2.56922 2.58809 2.60293 2.67006 2.69189 2.70210 2.72119 2.73797 2.75322 2.77995 2.81349 2.83844 3.06382 3.07176 3.08488 3.09532 3.10449 3.11007 3.11966 3.13732 3.14551 3.15334 3.16637 3.16961 3.18335 3.21002 3.29025 3.30593 3.32188 3.33034 3.33505 3.35707 3.36507 3.67862 3.68743 3.70643 3.72103 3.73380 3.74826 3.78570 3.88098 3.90099 3.91483 3.92996 3.93511 3.94007 3.95563 5.00172 5.00239 5.01244 5.02646 5.03603 5.03928 5.05934 5.33979 5.37200 5.40057 5.40779 5.46572 5.47450 5.48450 5.63673 5.65093 5.66273 5.66731 5.68271 5.72623 5.75248 49.87208 49.87739 49.89161 49.91347 49.92784 49.93103 49.97019 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 -0.763913 0.396124 0.379835 0.347444 -0.728090 0.412850 -0.738740 0.322247 0.318220 0.406828 -0.754913 0.400084 -0.735588 0.387749 0.344560 -0.754682 0.423393 0.344608 -0.734984 0.405470 0.321498 0.00000 -5.30824330e-01 1.30265504e+00 8.15431538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3492 3.3110 2.0726 4.1327 -37.0659 -51.9767 -44.8552 -7.2779 15.6898 1.0100 7.5667 -7.3441 -0.2226 -7.2779 15.6898 1.0100 -3.1141 34.2484 18.7008 -15.0816 -34.1215 -4.7936 2.6545 30.8239 6.3902 7.8631 -682.1511 -539.0381 -357.7819 -16.4381 87.0222 -52.8082 31.7689 87.3093 -21.3164 -190.8670 -200.6928 -169.7011 -1.1225 13.8046 -12.4403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3612126 5.052E-9 1.093E-5 13.5540821,-5.7444302,-7.8096519,5.9909053,-0.8824486,-4.5975667 C01 [X(H14O7)] 0.2751426 -1.2046677 1.0567335 0.000006136 0.000020866 0.000010037 -0.000014193 -0.000002292 -0.000002090 -0.000001129 -0.000009817 0.000013618 -0.000009848 -0.000007284 0.000011886 -0.000019851 -0.000014916 -0.000002317 -0.000008069 -0.000007020 0.000006222 -0.000007353 -0.000003549 0.000002110 -0.000002891 0.000010609 -0.000003311 0.000013775 -0.000004857 -0.000004979 0.000005882 -0.000016292 -0.000025632 0.000017106 0.000005403 -0.000009128 -0.000005052 0.000010243 -0.000008561 -0.000009707 0.000007965 0.000012154 0.000011455 0.000018405 -0.000010027 0.000016479 -0.000013572 -0.000006619 -0.000006571 0.000017032 0.000007122 0.000013847 0.000006645 -0.000010738 0.000003136 -0.000006837 -0.000010119 0.000020707 -0.000007368 0.000013923 -0.000011664 -0.000001612 0.000006119 -0.000012196 -0.000001752 0.000010331 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:-.9362,1.5836,-1.117;-.2324,2.0191,-.5933;-1.3903,.9974,-.4792;2.9587,-.4069,.3671;.1897,-.4618,2.3403;.9131,-.3768,1.6803;-1.2599,-2.4446,-.9677;-1.9392,-2.5977,-1.6359;.2733,-1.3568,2.6917;-1.6315,-1.7514,-.3797;2.0584,-.0599,.359;1.6468,-.3499,-.4926;.652,-.6104,-1.9093;.0445,-1.337,-1.6562;.1075,.1953,-1.7766;-1.9714,-.3307,.674;-1.2488,-.3745,1.346;-2.7967,-.2619,1.1695;1.2341,2.585,.3867;1.6627,1.7028,.3993;1.8053,3.1341,-.1642; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF30 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:-.9362,1.5836,-1.117;-.2324,2.0191,-.5933;-1.3903,.9974,-.4792;2.9587,-.4069,.3671;.1897,-.4618,2.3403;.9131,-.3768,1.6803;-1.2599,-2.4446,-.9677;-1.9392,-2.5977,-1.6359;.2733,-1.3568,2.6917;-1.6315,-1.7514,-.3797;2.0584,-.0599,.359;1.6468,-.3499,-.4926;.652,-.6104,-1.9093;.0445,-1.337,-1.6562;.1075,.1953,-1.7766;-1.9714,-.3307,.674;-1.2488,-.3745,1.346;-2.7967,-.2619,1.1695;1.2341,2.585,.3867;1.6627,1.7028,.3993;1.8053,3.1341,-.1642; Optimization 7H2O-solo/ CONF30 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/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 15 19 16 11 6 9 17 11 8 10 14 16 12 20 13 14 15 17 18 20 21 0.9794 0.9781 1.8578 1.8524 1.8523 0.9649 0.983 0.9652 1.7509 1.777 0.9651 0.982 1.8446 1.8012 0.9894 1.8071 1.7506 0.9803 0.9814 0.9877 0.9651 0.9808 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 4 4 4 6 6 12 12 12 14 3 3 3 10 10 17 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 9 17 17 10 14 14 6 12 20 12 20 20 14 15 15 10 17 18 17 18 18 20 21 21 104.5642 96.7975 92.5493 105.1163 102.6513 108.9171 105.0859 109.5504 93.8557 122.0713 106.8574 123.7078 108.6421 90.9319 102.3546 104.6865 94.8021 103.2869 98.1711 103.0531 122.4654 103.0034 121.193 106.2285 94.4688 109.8995 105.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 7 11 7 1 5 11 1 1 5 7 11 7 1 5 11 2 3 6 10 12 14 15 17 20 2 3 6 10 12 14 15 17 20 19 16 11 16 13 13 13 16 19 19 16 11 16 13 13 13 16 19 5 4 3 4 2 3 5 2 1 5 4 3 4 2 3 5 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.178 171.7902 168.4727 168.0273 168.6132 166.8004 174.6913 167.6395 172.6236 185.1688 177.7603 177.0038 183.284 177.8657 178.1944 173.5733 174.6312 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 3 3 2 2 2 15 15 15 3 3 15 15 9 9 9 17 17 17 6 6 6 9 9 9 8 8 10 10 8 8 8 14 14 14 4 4 6 6 20 20 4 4 6 6 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 12 14 12 14 10 17 18 10 17 18 20 21 20 21 4 12 20 4 12 20 3 10 18 3 10 18 12 15 12 15 3 17 18 3 17 18 14 15 14 15 14 15 2 21 2 21 2 21 24.609 129.269 -79.9039 24.7561 -121.4871 -17.0583 102.8422 -25.5026 78.9262 -161.1733 68.968 175.6707 -23.9383 82.7644 -37.3582 88.5986 -168.8646 -150.9077 -24.9509 77.5859 -40.5301 59.5622 -171.1813 -150.5034 -50.4111 78.8454 173.5694 77.1988 67.4955 -28.8751 -81.9394 173.6493 55.0099 27.7614 -76.6499 164.7107 103.381 -152.7462 -32.777 71.0957 -125.272 -21.3993 149.096 39.1034 -80.0082 169.9992 28.6175 -81.3752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00071 0.00094 0.00119 0.00168 0.00192 0.00238 0.00300 0.00354 0.00413 0.00418 0.00510 0.00577 0.00596 0.00716 0.00746 0.00832 0.00869 0.00947 0.00968 0.01045 0.01114 0.01179 0.01203 0.01252 0.01312 0.01381 0.01416 0.01475 0.01522 0.01617 0.01724 0.01831 0.01865 0.01998 0.02061 0.04302 0.04434 0.04698 0.05335 0.05408 0.06224 0.06340 0.39605 0.40670 0.42129 0.43358 0.44428 0.45071 0.45410 0.45820 0.47202 0.52666 0.52691 0.52693 0.52745 0.52799 Angle between quadratic step and forces= 66.02 degrees. 1 2 3 0.00074517 0.00000113 0.00000000 0.00000148 0.00000062 0.00000062 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 A45 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 1.85086 1.84825 3.51080 3.50053 3.50043 1.82331 1.85758 1.82387 3.30874 3.35814 1.82369 1.85565 3.48576 3.40379 1.86961 3.41486 3.30812 1.85245 1.85467 1.86647 1.82380 1.85342 1.82363 1.82499 1.68944 1.61529 1.83462 1.79160 1.90096 1.83410 1.91202 1.63809 2.13055 1.86501 2.15911 1.89616 1.58706 1.78642 1.82712 1.65461 1.80270 1.71341 1.79862 2.13742 1.79775 2.11522 1.85404 1.64879 1.91811 1.83435 3.04555 2.97017 2.99830 2.94040 2.93263 2.94286 2.91122 3.04894 2.92586 3.01285 3.23180 3.10250 3.08930 3.19891 3.10434 3.11008 3.02943 3.04789 0.42951 2.25617 -1.39459 0.43207 -2.12035 -0.29772 1.79493 -0.44510 1.37752 -2.81301 1.20372 3.06603 -0.41780 1.44451 -0.65202 1.54634 -2.94724 -2.63384 -0.43548 1.35413 -0.70738 1.03956 -2.98768 -2.62678 -0.87984 1.37611 3.02936 1.34737 1.17802 -0.50397 -1.43011 3.03075 0.96010 0.48453 -1.33779 2.87474 1.80434 -2.66592 -0.57207 1.24085 -2.18641 -0.37349 2.60222 0.68248 -1.39641 2.96705 0.49947 -1.42026 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00108 0.00074 -0.00139 -0.00002 0.00002 -0.00000 -0.00068 0.00003 -0.00000 -0.00007 0.00126 0.00081 0.00001 -0.00027 -0.00029 -0.00008 -0.00008 0.00004 -0.00002 -0.00005 -0.00002 -0.00004 0.00008 -0.00048 -0.00009 -0.00032 0.00156 -0.00014 -0.00010 -0.00077 -0.00236 0.00010 0.00290 -0.00044 -0.00039 0.00035 0.00057 0.00009 0.00010 0.00069 -0.00021 0.00002 -0.00007 -0.00048 0.00003 -0.00002 -0.00184 0.00002 0.00023 0.00020 0.00059 0.00024 -0.00001 0.00012 -0.00025 0.00021 -0.00002 -0.00020 -0.00016 0.00047 -0.00030 -0.00006 -0.00004 0.00010 0.00038 -0.00023 -0.00044 0.00013 -0.00036 0.00022 -0.00001 0.00006 -0.00010 -0.00000 0.00007 -0.00009 -0.00014 -0.00039 0.00035 0.00010 0.00418 0.00159 0.00189 0.00263 0.00004 0.00035 0.00012 0.00086 0.00028 -0.00018 0.00056 -0.00002 -0.00065 -0.00086 -0.00021 -0.00042 0.00055 0.00062 0.00085 0.00013 0.00019 0.00043 -0.00388 -0.00372 -0.00036 -0.00019 0.00001 0.00018 0.00240 0.00439 0.00043 0.00242 -0.00008 0.00191 -0.00006 0.00007 0.00108 0.00074 -0.00139 -0.00002 0.00002 -0.00000 -0.00068 0.00003 -0.00000 -0.00007 0.00126 0.00081 0.00001 -0.00027 -0.00029 -0.00008 -0.00008 0.00004 -0.00002 -0.00005 -0.00002 -0.00004 0.00008 -0.00048 -0.00009 -0.00032 0.00156 -0.00014 -0.00010 -0.00077 -0.00236 0.00010 0.00290 -0.00044 -0.00039 0.00035 0.00057 0.00009 0.00010 0.00069 -0.00021 0.00002 -0.00007 -0.00048 0.00003 -0.00002 -0.00183 0.00002 0.00023 0.00020 0.00059 0.00024 -0.00001 0.00012 -0.00025 0.00021 -0.00002 -0.00020 -0.00016 0.00047 -0.00030 -0.00006 -0.00004 0.00010 0.00038 -0.00023 -0.00044 0.00013 -0.00036 0.00022 -0.00001 0.00006 -0.00010 -0.00000 0.00007 -0.00009 -0.00014 -0.00039 0.00035 0.00010 0.00418 0.00159 0.00189 0.00263 0.00004 0.00035 0.00012 0.00086 0.00028 -0.00018 0.00056 -0.00003 -0.00065 -0.00086 -0.00021 -0.00042 0.00055 0.00062 0.00085 0.00013 0.00019 0.00043 -0.00388 -0.00372 -0.00036 -0.00019 0.00001 0.00018 0.00240 0.00439 0.00043 0.00242 -0.00008 0.00191 1.85080 1.84832 3.51188 3.50127 3.49904 1.82329 1.85760 1.82387 3.30807 3.35817 1.82369 1.85558 3.48703 3.40460 1.86962 3.41459 3.30783 1.85238 1.85459 1.86650 1.82379 1.85338 1.82361 1.82495 1.68951 1.61481 1.83453 1.79128 1.90253 1.83395 1.91192 1.63732 2.12819 1.86511 2.16200 1.89573 1.58667 1.78677 1.82770 1.65470 1.80279 1.71410 1.79840 2.13745 1.79768 2.11474 1.85407 1.64877 1.91627 1.83437 3.04578 2.97037 2.99889 2.94065 2.93262 2.94297 2.91096 3.04915 2.92584 3.01265 3.23164 3.10297 3.08900 3.19885 3.10430 3.11018 3.02980 3.04766 0.42907 2.25630 -1.39494 0.43229 -2.12036 -0.29766 1.79484 -0.44510 1.37759 -2.81309 1.20358 3.06564 -0.41745 1.44462 -0.64785 1.54792 -2.94535 -2.63121 -0.43544 1.35447 -0.70726 1.04042 -2.98740 -2.62696 -0.87928 1.37609 3.02870 1.34651 1.17781 -0.50438 -1.42956 3.03137 0.96096 0.48465 -1.33760 2.87517 1.80045 -2.66964 -0.57243 1.24066 -2.18640 -0.37331 2.60461 0.68687 -1.39597 2.96947 0.49939 -1.41836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.004182 0.000745 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.205773e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.7071660192 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) -0.0182516793 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979431 0.000000 0.978053 1.548434 0.000000 4.618967 4.121968 4.647761 0.000000 4.171840 3.865128 3.546137 3.400601 0.000000 3.884348 3.495995 3.443475 2.430978 0.982988 0.000000 4.043883 4.595670 3.478890 4.871423 4.120230 4.001241 0.000000 4.331098 5.031402 3.816284 5.727244 4.990498 4.905665 0.965058 0.000000 4.961343 4.737480 4.285351 3.676565 0.965151 1.546803 4.114086 5.016328 0.000000 3.485559 4.027382 2.761152 4.841004 3.518337 3.550831 0.981968 1.545602 3.635636 0.000000 3.721230 3.236801 3.703237 0.964853 2.753062 1.777050 4.296327 5.138227 3.210894 4.125830 0.000000 3.286366 3.025466 3.322542 1.569524 3.187732 2.293628 3.614242 4.384016 3.611152 3.567139 0.989356 0.000000 2.821956 3.070460 2.966614 3.247223 4.277298 3.606662 2.811797 3.276968 4.676510 2.975861 2.725148 1.750583 0.000000 3.127660 3.531212 2.982174 3.667591 4.093868 3.578946 1.844587 2.350581 4.354006 2.147176 3.122158 2.212605 0.980276 0.000000 1.857838 2.200362 2.137707 3.617686 4.169867 3.595366 3.081100 3.465526 4.733113 2.960591 2.903836 2.077365 0.981449 1.538315 0.000000 2.818418 3.186153 1.852350 4.940181 2.732036 3.055345 2.769464 3.236680 3.187909 1.801206 4.051136 3.801673 3.692348 3.241372 3.256320 0.000000 3.161936 3.243945 2.287610 4.320001 1.750912 2.187663 3.104623 3.782996 2.256753 2.240643 3.465679 3.430151 3.776961 3.407713 3.451764 0.987692 0.000000 3.477804 3.858269 2.506376 5.812874 3.213943 3.746620 3.419569 3.749871 3.597389 2.444684 4.926462 4.745049 4.636128 4.148887 4.162058 0.965116 1.561981 0.000000 2.823900 1.852402 3.187128 3.453350 3.766984 3.247865 5.775048 6.404793 4.666215 5.253908 2.770476 3.091416 3.977528 4.579339 3.414618 4.342670 3.980400 4.996517 0.000000 3.011234 2.162512 3.254204 2.476212 3.259296 2.554966 5.254646 5.967435 4.067779 4.836347 1.807067 2.238162 3.420805 4.010466 3.070113 4.173353 3.699768 4.933513 0.980789 0.000000 3.290585 2.362110 3.857012 3.761807 4.670463 4.065062 6.415836 7.002935 5.538154 5.977152 3.246459 3.503010 4.289128 5.031593 3.757502 5.193309 4.890642 5.872824 0.965022 1.544781 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:.3862,-1.409,-1.5464;1.2581,-1.0212,-1.3255;-.2122,-.6394,-1.6259;1.5916,.3978,2.5301;.227,2.4012,.1451;.6081,1.7208,.7435;-2.8386,-.3084,.6313;-3.5101,-.9036,.2762;-.3292,2.9508,.7109;-2.4259,.1098,-.1555;1.2944,.3322,1.6145;.6485,-.4162,1.5755;-.4502,-1.7051,1.1325;-1.3273,-1.2723,1.0666;-.1507,-1.7511,.199;-1.3486,.8086,-1.4186;-.7987,1.4527,-.9102;-1.7093,1.2957,-2.1696;2.7935,-.2409,-.6437;2.3932,-.0326,.2271;3.4539,-.9204,-.4608; 1.3429595 0.9530607 0.8839222 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= 3.14D-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 -535.361212570542 -535.361212571 1 5.335126161681e+02 -2.047449758409e+03 5.878784396748e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 3.02D+01 1.44D+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= 1.19D+00 1.66D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.13D-02 1.13D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.34D-05 6.68D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.94D-08 2.22D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.94D-11 6.06D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.12D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.738 0.108 74.208 0.503 0.122 75.022 72.819 -0.409 68.745 0.770 0.022 70.322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1970.300S Mon Apr 24 17:00:23 2023 -19.13069 -19.12923 -19.12540 -19.12312 -19.12309 -19.11387 -19.11143 -1.02841 -1.02028 -1.01387 -1.01056 -1.00324 -1.00089 -0.98953 -0.54675 -0.54229 -0.53237 -0.52894 -0.52722 -0.52108 -0.51808 -0.42868 -0.42681 -0.40959 -0.40040 -0.39545 -0.39147 -0.37380 -0.33008 -0.32904 -0.32463 -0.32206 -0.31989 -0.31898 -0.31103 0.00770 0.04314 0.05564 0.05870 0.08349 0.09000 0.10537 0.11420 0.11755 0.13472 0.14478 0.15041 0.15357 0.15809 0.16061 0.17517 0.17627 0.18858 0.19572 0.20106 0.21334 0.21893 0.22985 0.23637 0.24309 0.24817 0.25648 0.25861 0.27001 0.27505 0.28109 0.28290 0.28562 0.30108 0.33145 0.34235 0.36732 0.39634 0.40744 0.45835 0.46194 0.47603 0.50976 0.52065 0.52135 0.53640 0.54454 0.55229 0.57737 0.58359 0.59558 0.61461 0.62695 0.63544 0.63766 0.68861 0.90166 0.92672 0.96249 0.96451 0.98138 1.00893 1.01598 1.02207 1.03537 1.04838 1.05036 1.06054 1.06710 1.07714 1.08102 1.08365 1.08895 1.09053 1.10576 1.10868 1.13740 1.22160 1.23481 1.26174 1.26398 1.27679 1.28996 1.29984 1.32277 1.33487 1.34183 1.36355 1.36882 1.38834 1.39840 1.42142 1.42822 1.45349 1.47458 1.49890 1.54119 1.55611 1.57780 1.58536 1.59074 1.61080 1.63020 1.65027 1.69274 1.70218 1.72435 1.73856 1.74476 1.79264 1.81729 1.84806 2.01670 2.02915 2.03590 2.04914 2.05464 2.23772 2.25130 2.27041 2.30496 2.31047 2.33390 2.35879 2.39576 2.45280 2.55436 2.56161 2.56922 2.58809 2.60293 2.67006 2.69189 2.70210 2.72119 2.73797 2.75322 2.77995 2.81349 2.83844 3.06382 3.07176 3.08488 3.09532 3.10449 3.11007 3.11966 3.13732 3.14551 3.15334 3.16637 3.16961 3.18335 3.21002 3.29025 3.30593 3.32188 3.33034 3.33505 3.35707 3.36507 3.67862 3.68743 3.70643 3.72103 3.73380 3.74826 3.78570 3.88098 3.90099 3.91483 3.92996 3.93511 3.94007 3.95563 5.00172 5.00239 5.01244 5.02646 5.03603 5.03928 5.05934 5.33979 5.37200 5.40057 5.40779 5.46572 5.47450 5.48450 5.63673 5.65093 5.66273 5.66731 5.68271 5.72623 5.75248 49.87208 49.87739 49.89161 49.91347 49.92784 49.93103 49.97019 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 -0.763913 0.396124 0.379835 0.347444 -0.728090 0.412850 -0.738740 0.322247 0.318220 0.406828 -0.754914 0.400084 -0.735588 0.387749 0.344560 -0.754682 0.423393 0.344608 -0.734984 0.405470 0.321498 -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 0.012046 0.002980 -0.009664 -0.007385 -0.003278 0.013319 -0.008016 0.00000 -5.30824348e-01 1.30265507e+00 8.15431530e-01 7.87375232e+01 1.08171861e-01 7.42079382e+01 5.02818773e-01 1.22042251e-01 7.50215904e+01 -13.2771 -0.0006 -0.0003 0.0009 1.7801 13.4652 36.6049 42.2488 47.3882 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 36.4210 41.8282 47.3103 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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:-.9362,1.5836,-1.117;-.2324,2.0191,-.5933;-1.3903,.9974,-.4792;2.9587,-.4069,.3671;.1897,-.4618,2.3403;.9131,-.3768,1.6803;-1.2599,-2.4446,-.9677;-1.9392,-2.5977,-1.6359;.2733,-1.3568,2.6917;-1.6315,-1.7514,-.3797;2.0584,-.0599,.359;1.6468,-.3499,-.4926;.652,-.6104,-1.9093;.0445,-1.337,-1.6562;.1075,.1953,-1.7766;-1.9714,-.3307,.674;-1.2488,-.3745,1.346;-2.7967,-.2619,1.1695;1.2341,2.585,.3867;1.6627,1.7028,.3993;1.8053,3.1341,-.1642; 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:-.9362,1.5836,-1.117;-.2324,2.0191,-.5933;-1.3903,.9974,-.4792;2.9587,-.4069,.3671;.1897,-.4618,2.3403;.9131,-.3768,1.6803;-1.2599,-2.4446,-.9677;-1.9392,-2.5977,-1.6359;.2733,-1.3568,2.6917;-1.6315,-1.7514,-.3797;2.0584,-.0599,.359;1.6468,-.3499,-.4926;.652,-.6104,-1.9093;.0445,-1.337,-1.6562;.1075,.1953,-1.7766;-1.9714,-.3307,.674;-1.2488,-.3745,1.346;-2.7967,-.2619,1.1695;1.2341,2.585,.3867;1.6627,1.7028,.3993;1.8053,3.1341,-.1642; 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/ CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.7071660192 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) -0.0182516793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979431 0.000000 0.978053 1.548434 0.000000 4.618967 4.121968 4.647761 0.000000 4.171840 3.865128 3.546137 3.400601 0.000000 3.884348 3.495995 3.443475 2.430978 0.982988 0.000000 4.043883 4.595670 3.478890 4.871423 4.120230 4.001241 0.000000 4.331098 5.031402 3.816284 5.727244 4.990498 4.905665 0.965058 0.000000 4.961343 4.737480 4.285351 3.676565 0.965151 1.546803 4.114086 5.016328 0.000000 3.485559 4.027382 2.761152 4.841004 3.518337 3.550831 0.981968 1.545602 3.635636 0.000000 3.721230 3.236801 3.703237 0.964853 2.753062 1.777050 4.296327 5.138227 3.210894 4.125830 0.000000 3.286366 3.025466 3.322542 1.569524 3.187732 2.293628 3.614242 4.384016 3.611152 3.567139 0.989356 0.000000 2.821956 3.070460 2.966614 3.247223 4.277298 3.606662 2.811797 3.276968 4.676510 2.975861 2.725148 1.750583 0.000000 3.127660 3.531212 2.982174 3.667591 4.093868 3.578946 1.844587 2.350581 4.354006 2.147176 3.122158 2.212605 0.980276 0.000000 1.857838 2.200362 2.137707 3.617686 4.169867 3.595366 3.081100 3.465526 4.733113 2.960591 2.903836 2.077365 0.981449 1.538315 0.000000 2.818418 3.186153 1.852350 4.940181 2.732036 3.055345 2.769464 3.236680 3.187909 1.801206 4.051136 3.801673 3.692348 3.241372 3.256320 0.000000 3.161936 3.243945 2.287610 4.320001 1.750912 2.187663 3.104623 3.782996 2.256753 2.240643 3.465679 3.430151 3.776961 3.407713 3.451764 0.987692 0.000000 3.477804 3.858269 2.506376 5.812874 3.213943 3.746620 3.419569 3.749871 3.597389 2.444684 4.926462 4.745049 4.636128 4.148887 4.162058 0.965116 1.561981 0.000000 2.823900 1.852402 3.187128 3.453350 3.766984 3.247865 5.775048 6.404793 4.666215 5.253908 2.770476 3.091416 3.977528 4.579339 3.414618 4.342670 3.980400 4.996517 0.000000 3.011234 2.162512 3.254204 2.476212 3.259296 2.554966 5.254646 5.967435 4.067779 4.836347 1.807067 2.238162 3.420805 4.010466 3.070113 4.173353 3.699768 4.933513 0.980789 0.000000 3.290585 2.362110 3.857012 3.761807 4.670463 4.065062 6.415836 7.002935 5.538154 5.977152 3.246459 3.503010 4.289128 5.031593 3.757502 5.193309 4.890642 5.872824 0.965022 1.544781 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:.3862,-1.409,-1.5464;1.2581,-1.0212,-1.3255;-.2122,-.6394,-1.6259;1.5916,.3978,2.5301;.227,2.4012,.1451;.6081,1.7208,.7435;-2.8386,-.3084,.6313;-3.5101,-.9036,.2762;-.3292,2.9508,.7109;-2.4259,.1098,-.1555;1.2944,.3322,1.6145;.6485,-.4162,1.5755;-.4502,-1.7051,1.1325;-1.3273,-1.2723,1.0666;-.1507,-1.7511,.199;-1.3486,.8086,-1.4186;-.7987,1.4527,-.9102;-1.7093,1.2957,-2.1696;2.7935,-.2409,-.6437;2.3932,-.0326,.2271;3.4539,-.9204,-.4608; 1.3429595 0.9530607 0.8839222 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= 3.14D-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 -535.361212570513 -535.361212571 1 5.335126142343e+02 -2.047449757887e+03 5.878784410865e+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. PT45.600S Mon Apr 24 17:00:29 2023 -19.13069 -19.12923 -19.12540 -19.12312 -19.12309 -19.11387 -19.11143 -1.02841 -1.02028 -1.01387 -1.01056 -1.00324 -1.00089 -0.98953 -0.54675 -0.54229 -0.53237 -0.52894 -0.52722 -0.52108 -0.51808 -0.42868 -0.42681 -0.40959 -0.40040 -0.39545 -0.39147 -0.37380 -0.33008 -0.32904 -0.32463 -0.32206 -0.31989 -0.31898 -0.31103 0.00770 0.04314 0.05564 0.05870 0.08349 0.09000 0.10537 0.11420 0.11755 0.13472 0.14478 0.15041 0.15357 0.15809 0.16061 0.17517 0.17627 0.18858 0.19572 0.20106 0.21334 0.21893 0.22985 0.23637 0.24309 0.24817 0.25648 0.25861 0.27001 0.27505 0.28109 0.28290 0.28562 0.30108 0.33145 0.34235 0.36732 0.39634 0.40744 0.45835 0.46194 0.47603 0.50976 0.52065 0.52135 0.53640 0.54454 0.55229 0.57737 0.58359 0.59558 0.61461 0.62695 0.63544 0.63766 0.68861 0.90166 0.92672 0.96249 0.96451 0.98138 1.00893 1.01598 1.02207 1.03537 1.04838 1.05036 1.06054 1.06710 1.07714 1.08102 1.08365 1.08895 1.09053 1.10576 1.10868 1.13740 1.22160 1.23481 1.26174 1.26398 1.27679 1.28996 1.29984 1.32277 1.33487 1.34183 1.36355 1.36882 1.38834 1.39840 1.42142 1.42822 1.45349 1.47458 1.49890 1.54119 1.55611 1.57780 1.58536 1.59074 1.61080 1.63020 1.65027 1.69274 1.70218 1.72435 1.73856 1.74476 1.79264 1.81729 1.84806 2.01670 2.02915 2.03590 2.04914 2.05464 2.23772 2.25130 2.27041 2.30496 2.31047 2.33390 2.35879 2.39576 2.45280 2.55436 2.56161 2.56922 2.58809 2.60293 2.67006 2.69189 2.70210 2.72119 2.73797 2.75322 2.77995 2.81349 2.83844 3.06382 3.07176 3.08488 3.09532 3.10449 3.11007 3.11966 3.13732 3.14551 3.15334 3.16637 3.16961 3.18335 3.21002 3.29025 3.30593 3.32188 3.33034 3.33505 3.35707 3.36507 3.67862 3.68743 3.70643 3.72103 3.73380 3.74826 3.78570 3.88098 3.90099 3.91483 3.92996 3.93511 3.94007 3.95563 5.00172 5.00239 5.01244 5.02646 5.03603 5.03928 5.05934 5.33979 5.37200 5.40057 5.40779 5.46572 5.47450 5.48450 5.63673 5.65093 5.66273 5.66731 5.68271 5.72623 5.75248 49.87208 49.87739 49.89161 49.91347 49.92784 49.93103 49.97019 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 -0.763913 0.396124 0.379835 0.347444 -0.728090 0.412850 -0.738740 0.322247 0.318220 0.406828 -0.754913 0.400084 -0.735588 0.387749 0.344560 -0.754682 0.423393 0.344608 -0.734984 0.405470 0.321498 -0.00000 -1.3492 3.3110 2.0726 4.1327 -37.0659 -51.9767 -44.8552 -7.2779 15.6898 1.0100 7.5667 -7.3441 -0.2226 -7.2779 15.6898 1.0100 -3.1141 34.2484 18.7008 -15.0816 -34.1215 -4.7936 2.6545 30.8239 6.3902 7.8631 -682.1511 -539.0381 -357.7819 -16.4381 87.0222 -52.8082 31.7689 87.3093 -21.3164 -190.8670 -200.6928 -169.7011 -1.1225 13.8046 -12.4403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612126 RMSD=4.159e-10 Dipole=0.2751426,-1.2046677,1.0567334 Quadrupole=13.5540822,-5.74443,-7.8096522,5.9909054,-0.8824487,-4.5975669 PG=C01 [X(H14O7)] 0 -0.9362302061 1.5835786368 -1.1169883572 0 -0.2323747777 2.0190823886 -0.5933384271 0 -1.3902811601 0.9973835275 -0.4791788123 0 2.9586860628 -0.4068755586 0.3671187283 0 0.1896730537 -0.4617579053 2.3403495366 0 0.913133101 -0.3768155487 1.6803077677 0 -1.259933888 -2.4445638456 -0.9677336211 0 -1.9392192305 -2.5977063226 -1.6359066626 0 0.2733370694 -1.3567799955 2.6917079268 0 -1.6314939022 -1.751414108 -0.3797296299 0 2.0584204045 -0.0598931454 0.3590269192 0 1.646827516 -0.3498634181 -0.4926380796 0 0.6519591117 -0.6103537346 -1.9092964928 0 0.0445485469 -1.33695881 -1.6562381912 0 0.1074644244 0.1953495374 -1.7765961883 0 -1.9713660933 -0.3306741508 0.6739920455 0 -1.2488304171 -0.3744638555 1.3459750294 0 -2.7967202808 -0.2618921628 1.1694798883 0 1.2341363609 2.584974919 0.3867152988 0 1.6626669124 1.702846385 0.3992700498 0 1.8052953416 3.1341127491 -0.1641866294 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:-.9362,1.5836,-1.117;-.2324,2.0191,-.5933;-1.3903,.9974,-.4792;2.9587,-.4069,.3671;.1897,-.4618,2.3403;.9131,-.3768,1.6803;-1.2599,-2.4446,-.9677;-1.9392,-2.5977,-1.6359;.2733,-1.3568,2.6917;-1.6315,-1.7514,-.3797;2.0584,-.0599,.359;1.6468,-.3499,-.4926;.652,-.6104,-1.9093;.0445,-1.337,-1.6562;.1075,.1953,-1.7766;-1.9714,-.3307,.674;-1.2488,-.3745,1.346;-2.7967,-.2619,1.1695;1.2341,2.585,.3867;1.6627,1.7028,.3993;1.8053,3.1341,-.1642; 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/ CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.7071660192 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) -0.0182516793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979431 0.000000 0.978053 1.548434 0.000000 4.618967 4.121968 4.647761 0.000000 4.171840 3.865128 3.546137 3.400601 0.000000 3.884348 3.495995 3.443475 2.430978 0.982988 0.000000 4.043883 4.595670 3.478890 4.871423 4.120230 4.001241 0.000000 4.331098 5.031402 3.816284 5.727244 4.990498 4.905665 0.965058 0.000000 4.961343 4.737480 4.285351 3.676565 0.965151 1.546803 4.114086 5.016328 0.000000 3.485559 4.027382 2.761152 4.841004 3.518337 3.550831 0.981968 1.545602 3.635636 0.000000 3.721230 3.236801 3.703237 0.964853 2.753062 1.777050 4.296327 5.138227 3.210894 4.125830 0.000000 3.286366 3.025466 3.322542 1.569524 3.187732 2.293628 3.614242 4.384016 3.611152 3.567139 0.989356 0.000000 2.821956 3.070460 2.966614 3.247223 4.277298 3.606662 2.811797 3.276968 4.676510 2.975861 2.725148 1.750583 0.000000 3.127660 3.531212 2.982174 3.667591 4.093868 3.578946 1.844587 2.350581 4.354006 2.147176 3.122158 2.212605 0.980276 0.000000 1.857838 2.200362 2.137707 3.617686 4.169867 3.595366 3.081100 3.465526 4.733113 2.960591 2.903836 2.077365 0.981449 1.538315 0.000000 2.818418 3.186153 1.852350 4.940181 2.732036 3.055345 2.769464 3.236680 3.187909 1.801206 4.051136 3.801673 3.692348 3.241372 3.256320 0.000000 3.161936 3.243945 2.287610 4.320001 1.750912 2.187663 3.104623 3.782996 2.256753 2.240643 3.465679 3.430151 3.776961 3.407713 3.451764 0.987692 0.000000 3.477804 3.858269 2.506376 5.812874 3.213943 3.746620 3.419569 3.749871 3.597389 2.444684 4.926462 4.745049 4.636128 4.148887 4.162058 0.965116 1.561981 0.000000 2.823900 1.852402 3.187128 3.453350 3.766984 3.247865 5.775048 6.404793 4.666215 5.253908 2.770476 3.091416 3.977528 4.579339 3.414618 4.342670 3.980400 4.996517 0.000000 3.011234 2.162512 3.254204 2.476212 3.259296 2.554966 5.254646 5.967435 4.067779 4.836347 1.807067 2.238162 3.420805 4.010466 3.070113 4.173353 3.699768 4.933513 0.980789 0.000000 3.290585 2.362110 3.857012 3.761807 4.670463 4.065062 6.415836 7.002935 5.538154 5.977152 3.246459 3.503010 4.289128 5.031593 3.757502 5.193309 4.890642 5.872824 0.965022 1.544781 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:.3862,-1.409,-1.5464;1.2581,-1.0212,-1.3255;-.2122,-.6394,-1.6259;1.5916,.3978,2.5301;.227,2.4012,.1451;.6081,1.7208,.7435;-2.8386,-.3084,.6313;-3.5101,-.9036,.2762;-.3292,2.9508,.7109;-2.4259,.1098,-.1555;1.2944,.3322,1.6145;.6485,-.4162,1.5755;-.4502,-1.7051,1.1325;-1.3273,-1.2723,1.0666;-.1507,-1.7511,.199;-1.3486,.8086,-1.4186;-.7987,1.4527,-.9102;-1.7093,1.2957,-2.1696;2.7935,-.2409,-.6437;2.3932,-.0326,.2271;3.4539,-.9204,-.4608; 1.3429595 0.9530607 0.8839222 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= 3.14D-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 -535.361212570513 -535.361212571 1 5.335126142343e+02 -2.047449757887e+03 5.878784410865e+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 7.7984 158.99 0.0399 0.000 35 36 0.68881 -535.074625043 2 Singlet-A 7.9732 155.50 0.0137 0.000 31 36 -0.18340 33 36 0.60815 34 36 0.22875 3 Singlet-A 7.9857 155.26 0.0496 0.000 33 36 -0.24680 34 36 0.63490 4 Singlet-A 8.0404 154.20 0.0311 0.000 31 36 -0.17473 32 36 0.63633 32 37 -0.10018 34 36 -0.10979 5 Singlet-A 8.1093 152.89 0.1335 0.000 29 36 0.11449 30 36 -0.12416 31 36 0.61005 32 36 0.18462 32 37 -0.11591 33 36 0.11830 34 36 0.10779 6 Singlet-A 8.1795 151.58 0.0534 0.000 29 36 -0.13331 29 37 0.10280 30 36 0.64849 31 36 0.12138 7 Singlet-A 8.2353 150.55 0.1701 0.000 29 36 0.65584 30 36 0.14571 30 37 0.11564 8 Singlet-A 8.8361 140.32 0.0014 0.000 35 37 0.67608 9 Singlet-A 8.9663 138.28 0.0174 0.000 31 37 0.10592 32 37 -0.11348 33 36 -0.18014 33 37 0.56215 33 38 -0.22018 10 Singlet-A 9.0026 137.72 0.0271 0.000 31 37 0.13924 32 36 0.15551 32 37 0.49124 32 38 0.14166 33 37 0.12030 34 37 0.26405 35 37 -0.16127 35 38 0.12628 11 Singlet-A 9.0654 136.77 0.0009 0.000 32 37 -0.29226 34 37 0.60549 35 38 0.11979 12 Singlet-A 9.1539 135.44 0.0199 0.000 29 37 -0.12358 31 37 0.20906 32 37 -0.11353 33 37 -0.11547 34 37 -0.14827 35 38 0.53083 35 39 0.21422 35 41 -0.11691 13 Singlet-A 9.1955 134.83 0.0254 0.000 29 37 -0.16483 30 36 0.11795 31 37 0.47979 33 37 -0.17680 33 38 -0.10205 33 39 0.17530 35 38 -0.27899 14 Singlet-A 9.2507 134.03 0.0216 0.000 28 36 -0.14325 34 38 0.13062 34 39 -0.11872 35 38 -0.22771 35 39 0.59703 15 Singlet-A 9.2548 133.97 0.0425 0.000 29 36 -0.14373 30 37 0.56832 30 39 -0.21230 32 37 -0.11323 32 39 0.13372 16 Singlet-A 9.2891 133.47 0.0233 0.000 28 36 -0.13725 29 37 0.14632 29 38 0.12855 31 36 -0.11175 31 38 0.48654 32 38 -0.18380 33 38 -0.24962 34 38 -0.15563 17 Singlet-A 9.3299 132.89 0.0115 0.000 28 36 0.25946 29 37 0.51002 29 39 -0.13257 30 37 0.10153 31 37 0.25145 34 39 -0.14210 18 Singlet-A 9.3980 131.93 0.0248 0.000 28 36 -0.16491 31 37 0.24689 33 37 0.16076 33 38 0.35746 33 39 -0.35631 34 38 -0.19708 34 39 0.21554 19 Singlet-A 9.4108 131.75 0.0113 0.000 28 36 -0.15713 32 38 -0.13649 33 38 0.12351 33 39 -0.10800 34 38 0.55127 34 39 -0.14621 35 39 -0.19874 20 Singlet-A 9.4636 131.01 0.0166 0.000 29 37 0.20746 33 39 0.14434 34 38 0.24107 34 39 0.56854 PT1701.600S Mon Apr 24 17:04:03 2023 -19.13069 -19.12923 -19.12540 -19.12312 -19.12309 -19.11387 -19.11143 -1.02841 -1.02028 -1.01387 -1.01056 -1.00324 -1.00089 -0.98953 -0.54675 -0.54229 -0.53237 -0.52894 -0.52722 -0.52108 -0.51808 -0.42868 -0.42681 -0.40959 -0.40040 -0.39545 -0.39147 -0.37380 -0.33008 -0.32904 -0.32463 -0.32206 -0.31989 -0.31898 -0.31103 0.00770 0.04314 0.05564 0.05870 0.08349 0.09000 0.10537 0.11420 0.11755 0.13472 0.14478 0.15041 0.15357 0.15809 0.16061 0.17517 0.17627 0.18858 0.19572 0.20106 0.21334 0.21893 0.22985 0.23637 0.24309 0.24817 0.25648 0.25861 0.27001 0.27505 0.28109 0.28290 0.28562 0.30108 0.33145 0.34235 0.36732 0.39634 0.40744 0.45835 0.46194 0.47603 0.50976 0.52065 0.52135 0.53640 0.54454 0.55229 0.57737 0.58359 0.59558 0.61461 0.62695 0.63544 0.63766 0.68861 0.90166 0.92672 0.96249 0.96451 0.98138 1.00893 1.01598 1.02207 1.03537 1.04838 1.05036 1.06054 1.06710 1.07714 1.08102 1.08365 1.08895 1.09053 1.10576 1.10868 1.13740 1.22160 1.23481 1.26174 1.26398 1.27679 1.28996 1.29984 1.32277 1.33487 1.34183 1.36355 1.36882 1.38834 1.39840 1.42142 1.42822 1.45349 1.47458 1.49890 1.54119 1.55611 1.57780 1.58536 1.59074 1.61080 1.63020 1.65027 1.69274 1.70218 1.72435 1.73856 1.74476 1.79264 1.81729 1.84806 2.01670 2.02915 2.03590 2.04914 2.05464 2.23772 2.25130 2.27041 2.30496 2.31047 2.33390 2.35879 2.39576 2.45280 2.55436 2.56161 2.56922 2.58809 2.60293 2.67006 2.69189 2.70210 2.72119 2.73797 2.75322 2.77995 2.81349 2.83844 3.06382 3.07176 3.08488 3.09532 3.10449 3.11007 3.11966 3.13732 3.14551 3.15334 3.16637 3.16961 3.18335 3.21002 3.29025 3.30593 3.32188 3.33034 3.33505 3.35707 3.36507 3.67862 3.68743 3.70643 3.72103 3.73380 3.74826 3.78570 3.88098 3.90099 3.91483 3.92996 3.93511 3.94007 3.95563 5.00172 5.00239 5.01244 5.02646 5.03603 5.03928 5.05934 5.33979 5.37200 5.40057 5.40779 5.46572 5.47450 5.48450 5.63673 5.65093 5.66273 5.66731 5.68271 5.72623 5.75248 49.87208 49.87739 49.89161 49.91347 49.92784 49.93103 49.97019 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 -0.763913 0.396124 0.379835 0.347444 -0.728090 0.412850 -0.738740 0.322247 0.318220 0.406828 -0.754913 0.400084 -0.735588 0.387749 0.344560 -0.754682 0.423393 0.344608 -0.734984 0.405470 0.321498 -0.00000 -1.3492 3.3110 2.0726 4.1327 -37.0659 -51.9767 -44.8552 -7.2779 15.6898 1.0100 7.5667 -7.3441 -0.2226 -7.2779 15.6898 1.0100 -3.1141 34.2484 18.7008 -15.0816 -34.1215 -4.7936 2.6545 30.8239 6.3902 7.8631 -682.1511 -539.0381 -357.7819 -16.4381 87.0222 -52.8082 31.7689 87.3093 -21.3164 -190.8670 -200.6928 -169.7011 -1.1225 13.8046 -12.4403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612126 RMSD=4.159e-10 PG=C01 [X(H14O7)] 0 -0.9362302061 1.5835786368 -1.1169883572 0 -0.2323747777 2.0190823886 -0.5933384271 0 -1.3902811601 0.9973835275 -0.4791788123 0 2.9586860628 -0.4068755586 0.3671187283 0 0.1896730537 -0.4617579053 2.3403495366 0 0.913133101 -0.3768155487 1.6803077677 0 -1.259933888 -2.4445638456 -0.9677336211 0 -1.9392192305 -2.5977063226 -1.6359066626 0 0.2733370694 -1.3567799955 2.6917079268 0 -1.6314939022 -1.751414108 -0.3797296299 0 2.0584204045 -0.0598931454 0.3590269192 0 1.646827516 -0.3498634181 -0.4926380796 0 0.6519591117 -0.6103537346 -1.9092964928 0 0.0445485469 -1.33695881 -1.6562381912 0 0.1074644244 0.1953495374 -1.7765961883 0 -1.9713660933 -0.3306741508 0.6739920455 0 -1.2488304171 -0.3744638555 1.3459750294 0 -2.7967202808 -0.2618921628 1.1694798883 0 1.2341363609 2.584974919 0.3867152988 0 1.6626669124 1.702846385 0.3992700498 0 1.8052953416 3.1341127491 -0.1641866294 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:-.9362,1.5836,-1.117;-.2324,2.0191,-.5933;-1.3903,.9974,-.4792;2.9587,-.4069,.3671;.1897,-.4618,2.3403;.9131,-.3768,1.6803;-1.2599,-2.4446,-.9677;-1.9392,-2.5977,-1.6359;.2733,-1.3568,2.6917;-1.6315,-1.7514,-.3797;2.0584,-.0599,.359;1.6468,-.3499,-.4926;.652,-.6104,-1.9093;.0445,-1.337,-1.6562;.1075,.1953,-1.7766;-1.9714,-.3307,.674;-1.2488,-.3745,1.346;-2.7967,-.2619,1.1695;1.2341,2.585,.3867;1.6627,1.7028,.3993;1.8053,3.1341,-.1642; 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/ CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 390.7071660192 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) -0.0182516793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979431 0.000000 0.978053 1.548434 0.000000 4.618967 4.121968 4.647761 0.000000 4.171840 3.865128 3.546137 3.400601 0.000000 3.884348 3.495995 3.443475 2.430978 0.982988 0.000000 4.043883 4.595670 3.478890 4.871423 4.120230 4.001241 0.000000 4.331098 5.031402 3.816284 5.727244 4.990498 4.905665 0.965058 0.000000 4.961343 4.737480 4.285351 3.676565 0.965151 1.546803 4.114086 5.016328 0.000000 3.485559 4.027382 2.761152 4.841004 3.518337 3.550831 0.981968 1.545602 3.635636 0.000000 3.721230 3.236801 3.703237 0.964853 2.753062 1.777050 4.296327 5.138227 3.210894 4.125830 0.000000 3.286366 3.025466 3.322542 1.569524 3.187732 2.293628 3.614242 4.384016 3.611152 3.567139 0.989356 0.000000 2.821956 3.070460 2.966614 3.247223 4.277298 3.606662 2.811797 3.276968 4.676510 2.975861 2.725148 1.750583 0.000000 3.127660 3.531212 2.982174 3.667591 4.093868 3.578946 1.844587 2.350581 4.354006 2.147176 3.122158 2.212605 0.980276 0.000000 1.857838 2.200362 2.137707 3.617686 4.169867 3.595366 3.081100 3.465526 4.733113 2.960591 2.903836 2.077365 0.981449 1.538315 0.000000 2.818418 3.186153 1.852350 4.940181 2.732036 3.055345 2.769464 3.236680 3.187909 1.801206 4.051136 3.801673 3.692348 3.241372 3.256320 0.000000 3.161936 3.243945 2.287610 4.320001 1.750912 2.187663 3.104623 3.782996 2.256753 2.240643 3.465679 3.430151 3.776961 3.407713 3.451764 0.987692 0.000000 3.477804 3.858269 2.506376 5.812874 3.213943 3.746620 3.419569 3.749871 3.597389 2.444684 4.926462 4.745049 4.636128 4.148887 4.162058 0.965116 1.561981 0.000000 2.823900 1.852402 3.187128 3.453350 3.766984 3.247865 5.775048 6.404793 4.666215 5.253908 2.770476 3.091416 3.977528 4.579339 3.414618 4.342670 3.980400 4.996517 0.000000 3.011234 2.162512 3.254204 2.476212 3.259296 2.554966 5.254646 5.967435 4.067779 4.836347 1.807067 2.238162 3.420805 4.010466 3.070113 4.173353 3.699768 4.933513 0.980789 0.000000 3.290585 2.362110 3.857012 3.761807 4.670463 4.065062 6.415836 7.002935 5.538154 5.977152 3.246459 3.503010 4.289128 5.031593 3.757502 5.193309 4.890642 5.872824 0.965022 1.544781 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:.3862,-1.409,-1.5464;1.2581,-1.0212,-1.3255;-.2122,-.6394,-1.6259;1.5916,.3978,2.5301;.227,2.4012,.1451;.6081,1.7208,.7435;-2.8386,-.3084,.6313;-3.5101,-.9036,.2762;-.3292,2.9508,.7109;-2.4259,.1098,-.1555;1.2944,.3322,1.6145;.6485,-.4162,1.5755;-.4502,-1.7051,1.1325;-1.3273,-1.2723,1.0666;-.1507,-1.7511,.199;-1.3486,.8086,-1.4186;-.7987,1.4527,-.9102;-1.7093,1.2957,-2.1696;2.7935,-.2409,-.6437;2.3932,-.0326,.2271;3.4539,-.9204,-.4608; 1.3429595 0.9530607 0.8839222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.95D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366750221535 -535.380228821060 -0.013478599525 -535.380291446604 -0.000062625544 -535.380303385666 -0.000011939063 -535.380309993609 -0.000006607943 -535.380310039604 -0.000000045995 -535.380310055383 -0.000000015779 -535.380310055602 -0.000000000219 -535.380310056 8 5.334651258797e+02 -2.047576242285e+03 5.880333163545e+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. PT532.900S Mon Apr 24 17:05:11 2023 -19.13035 -19.12891 -19.12522 -19.12294 -19.12290 -19.11358 -19.11129 -1.02745 -1.01936 -1.01277 -1.00946 -1.00214 -0.99977 -0.98833 -0.54568 -0.54120 -0.53132 -0.52778 -0.52613 -0.51993 -0.51686 -0.42872 -0.42682 -0.40984 -0.40063 -0.39572 -0.39158 -0.37406 -0.33026 -0.32923 -0.32492 -0.32237 -0.32013 -0.31912 -0.31124 0.00651 0.04127 0.05398 0.05686 0.08180 0.08833 0.10420 0.11364 0.11652 0.13376 0.14382 0.14882 0.15240 0.15595 0.15911 0.17294 0.17440 0.18555 0.19313 0.19823 0.21020 0.21618 0.22567 0.23204 0.23778 0.24380 0.25378 0.25504 0.26847 0.27153 0.27773 0.27925 0.28273 0.29475 0.32428 0.33195 0.35323 0.38058 0.38911 0.43578 0.44728 0.45715 0.48644 0.49655 0.50023 0.50598 0.51121 0.52102 0.52994 0.53905 0.54826 0.55123 0.56756 0.58340 0.58759 0.59337 0.62560 0.62754 0.63436 0.66094 0.66843 0.68198 0.69467 0.71723 0.73034 0.73164 0.73534 0.75340 0.77534 0.79125 0.80935 0.81758 0.82754 0.83957 0.84938 0.86635 0.87122 0.88556 0.89277 0.90011 0.91036 0.91622 0.92961 0.94203 0.94416 0.95609 0.95873 0.97887 0.98879 0.99378 1.01057 1.01377 1.01410 1.03090 1.04458 1.05288 1.06297 1.06674 1.08006 1.08669 1.09989 1.11021 1.11722 1.11934 1.12974 1.14461 1.15819 1.17098 1.18915 1.19040 1.21633 1.22868 1.25070 1.25454 1.26480 1.27442 1.28885 1.30752 1.32605 1.33429 1.33771 1.35392 1.36859 1.38367 1.41568 1.42244 1.42870 1.46032 1.49102 1.50894 1.52178 1.53521 1.54659 1.55992 1.57216 1.57543 1.59843 1.60550 1.60883 1.63736 1.65008 1.70121 1.71753 1.73235 1.78381 1.80451 1.84089 1.86826 1.91581 1.93638 2.03255 2.06376 2.12169 2.15767 2.17550 2.18569 2.20983 2.25110 2.29134 2.30323 2.33779 2.69889 2.70704 2.72728 2.73278 2.73946 2.76547 2.77633 2.79642 2.80530 2.84181 2.86236 2.90395 2.96636 2.97354 3.09650 3.10862 3.12684 3.14478 3.16069 3.18203 3.20408 3.22478 3.24089 3.25735 3.26284 3.27099 3.30324 3.32222 3.33206 3.36002 3.36635 3.38888 3.39289 3.40811 3.42482 3.45054 3.45536 3.46549 3.47233 3.48431 3.49601 3.50963 3.52137 3.53496 3.55118 3.55464 3.58472 3.59274 3.62901 3.77811 3.78936 3.81111 3.85417 3.87323 3.92694 3.96152 4.01035 4.01863 4.02808 4.05314 4.05793 4.11315 4.13302 4.13868 4.17613 4.19155 4.19711 4.23412 4.24529 4.26136 4.32303 4.33225 4.34413 4.36985 4.37272 4.37637 4.42206 4.63645 4.63970 4.64264 4.64429 4.65705 4.75449 4.76905 4.81396 4.84615 4.85504 4.88180 4.88596 4.89207 4.90614 5.01320 5.02065 5.03948 5.04703 5.05173 5.13454 5.14409 5.15749 5.18239 5.20502 5.21490 5.21755 5.24429 5.25411 5.27504 5.27677 5.28229 5.30101 5.30365 5.31588 5.32925 5.34843 5.35608 5.37482 5.39074 5.39764 5.40555 5.41521 5.42350 5.44023 5.44839 5.46048 5.47156 5.55481 5.56842 5.58354 5.58732 5.59010 5.59843 5.60725 5.61459 5.62392 5.62923 5.65117 5.68101 5.71621 5.73107 5.73796 5.76556 5.79220 5.79646 5.80600 5.87435 5.89307 5.89750 5.92431 6.92425 6.94120 6.95404 6.96887 6.98922 6.99273 7.00847 7.01007 7.02576 7.04040 7.07308 7.08591 7.10859 7.16210 14.35565 14.35753 14.37362 14.37530 14.37771 14.38060 14.38459 14.38870 14.39466 14.40012 14.40315 14.41798 14.44389 14.45180 14.45391 14.46499 14.46928 14.47702 14.48640 14.49149 14.50237 14.66665 14.67191 14.68021 14.68146 14.68573 14.69745 14.72126 15.05388 15.06027 15.06686 15.07083 15.07416 15.08366 15.08714 50.00083 50.00240 50.01257 50.03490 50.05175 50.07399 50.07689 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 -0.831974 0.424454 0.413061 0.307916 -0.782447 0.473392 -0.779001 0.293874 0.295074 0.469665 -0.753238 0.457579 -0.817218 0.415516 0.397770 -0.749536 0.476230 0.305014 -0.766845 0.458570 0.292146 -0.00000 -1.2804 3.2232 2.0117 4.0094 -37.0386 -51.2571 -44.2909 -6.9952 15.0293 0.9117 7.1569 -7.0615 -0.0954 -6.9952 15.0293 0.9117 -2.9156 33.0587 18.5115 -14.4339 -33.1754 -4.6849 2.3670 29.6135 5.8326 7.6911 -683.8523 -532.2418 -355.5526 -15.2979 81.0888 -51.8452 30.5410 85.6095 -20.9290 -190.7317 -197.7705 -166.9481 -1.1417 12.7913 -12.0863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3803101 RMSD=8.014e-09 Dipole=0.2740917,-1.16145,1.0316104 Quadrupole=13.0134224,-5.5158246,-7.4975978,5.6747953,-0.9040599,-4.39198 PG=C01[X(H14O7)] 0 -0.9362302061 1.5835786368 -1.1169883572 0 -0.2323747777 2.0190823886 -0.5933384271 0 -1.3902811601 0.9973835275 -0.4791788123 0 2.9586860628 -0.4068755586 0.3671187283 0 0.1896730537 -0.4617579053 2.3403495366 0 0.913133101 -0.3768155487 1.6803077677 0 -1.259933888 -2.4445638456 -0.9677336211 0 -1.9392192305 -2.5977063226 -1.6359066626 0 0.2733370694 -1.3567799955 2.6917079268 0 -1.6314939022 -1.751414108 -0.3797296299 0 2.0584204045 -0.0598931454 0.3590269192 0 1.646827516 -0.3498634181 -0.4926380796 0 0.6519591117 -0.6103537346 -1.9092964928 0 0.0445485469 -1.33695881 -1.6562381912 0 0.1074644244 0.1953495374 -1.7765961883 0 -1.9713660933 -0.3306741508 0.6739920455 0 -1.2488304171 -0.3744638555 1.3459750294 0 -2.7967202808 -0.2618921628 1.1694798883 0 1.2341363609 2.584974919 0.3867152988 0 1.6626669124 1.702846385 0.3992700498 0 1.8052953416 3.1341127491 -0.1641866294