Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF46 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.704,.837,-1.1152;-1.2624,1.1468,-.3026;-1.074,.1992,-1.4752;.4985,-2.2359,-1.5223;-3.121,-1.2467,.1203;-3.0318,-1.9754,-.5007;-.5717,-1.3871,1.372;-1.4954,-1.4544,1.0655;-2.7342,-.4835,-.3528;-.4452,-.4246,1.4857;.4395,-1.341,-1.1744;.1247,-1.4373,-.2464;2.7057,.1321,-1.2808;2.5512,.7174,-2.0284;1.9066,-.4399,-1.2487;-.2852,1.378,1.2593;.6796,1.5581,1.133;-.5751,1.9563,1.9711;2.3333,1.7444,.8557;2.7483,1.2931,1.5973;2.5021,1.1574,.0808; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071498/Gau-698.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071498/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF46 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 10 11 11 13 13 13 16 16 17 19 19 2 3 9 16 11 6 8 9 8 10 12 16 12 15 14 15 21 17 18 19 20 21 0.9753 0.966 1.8402 1.8569 0.962 0.9616 1.8919 0.9777 0.9756 0.9774 1.7626 1.8237 0.9847 1.7233 0.9619 0.9832 1.7166 0.9896 0.9619 1.6871 0.9622 0.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 6 6 8 8 8 10 5 4 4 12 14 14 15 2 2 2 10 10 17 17 17 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 9 9 8 9 9 10 12 12 7 12 15 15 15 21 21 10 17 18 17 18 18 20 21 21 102.9949 97.8283 92.6157 99.1885 104.0238 89.2823 103.12 94.794 94.7995 164.3646 105.6337 114.7524 111.3401 104.4097 103.5356 103.015 86.2822 115.3659 122.5956 106.3388 118.4263 106.1911 104.1366 103.3622 104.6275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 7 11 16 13 1 1 7 7 11 16 13 2 9 10 12 15 17 21 2 9 10 12 15 17 21 16 5 16 11 13 19 19 16 5 16 11 13 19 19 4 4 3 1 16 4 1 4 4 3 1 16 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.6269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.5208 166.0106 171.5774 176.6125 175.4325 176.9583 183.479 173.09 180.8331 178.5621 182.3399 180.7145 179.8343 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 2 2 3 3 3 3 3 9 9 9 6 9 10 12 8 8 10 10 8 8 8 12 12 12 4 4 12 12 14 14 15 15 2 2 10 10 18 18 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 5 5 5 5 16 16 16 16 16 16 8 8 8 8 11 11 11 11 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 6 8 6 8 10 17 18 10 17 18 7 7 5 5 4 15 4 15 2 17 18 2 17 18 14 21 14 21 17 20 17 20 20 21 20 21 20 21 -137.5251 -39.8354 -34.4488 63.2409 -57.1444 47.4686 -177.0421 35.9532 140.5661 -83.9445 92.9395 -11.1517 53.1243 -42.9467 -81.4199 150.2186 175.2732 46.9118 -39.9981 -154.1007 83.5525 54.4164 -59.6862 177.9669 102.8584 -150.1996 -136.4685 -29.5265 89.5114 -162.076 -18.6618 89.7508 -144.1404 -35.605 -52.0443 56.4911 75.0541 -176.4105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 384.7921037280 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= 2.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00241 0.00303 0.00336 0.00454 0.00486 0.00681 0.00968 0.01172 0.01277 0.01537 0.01599 0.01801 0.01919 0.02210 0.02664 0.03462 0.03801 0.04166 0.04329 0.04736 0.04862 0.05394 0.05703 0.05898 0.06049 0.06189 0.06421 0.06641 0.06989 0.07491 0.07611 0.08069 0.08348 0.08981 0.09344 0.09501 0.10143 0.10520 0.11292 0.13946 0.17382 0.27941 0.47416 0.48449 0.48996 0.49893 0.50077 0.50442 0.50851 0.53219 0.55040 0.55063 0.55113 0.55133 0.56418 0.63184 -5.77303317e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.84989 1.84229 3.47114 3.49847 1.82368 1.82367 3.59614 1.85672 1.84754 1.85141 3.39182 3.47138 1.86369 3.33953 1.82393 1.85863 3.32109 1.86601 1.82331 3.29535 1.82390 1.86378 1.79823 1.70015 1.64598 1.93021 1.83210 1.54029 1.80106 1.67383 1.66842 2.84366 1.85323 2.06942 1.98056 1.83524 1.91049 1.85885 1.45257 1.94586 2.14980 1.94108 2.09462 1.85597 1.91830 1.79335 1.83610 2.93157 3.02824 2.93086 2.91101 3.07465 3.02210 3.07806 3.21102 2.94648 3.12075 3.08727 3.13308 3.11724 3.13605 -2.73014 -0.83531 -0.92809 0.96675 -0.91581 0.98201 -3.00217 0.73798 2.63580 -1.34838 1.94695 0.10833 0.73637 -0.95963 -1.32961 2.55348 -3.13356 0.74953 -0.78017 -2.68174 1.36036 0.89350 -1.00807 3.03403 1.48581 -2.78229 -2.60300 -0.58792 1.75399 -2.52785 -0.21050 1.79085 -2.59827 -0.66570 -1.04988 0.88269 1.28382 -3.06679 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00015 -0.00000 -0.00001 -0.00031 -0.00000 0.00000 -0.00002 0.00029 0.00011 -0.00003 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00030 0.00000 0.00025 0.00003 -0.00003 0.00003 0.00004 -0.00005 0.00012 0.00001 -0.00029 -0.00003 -0.00002 -0.00019 -0.00004 -0.00007 -0.00021 -0.00008 0.00017 0.00019 -0.00000 -0.00006 -0.00004 0.00001 -0.00003 0.00006 0.00003 -0.00021 0.00005 0.00008 0.00002 0.00035 -0.00019 0.00005 0.00011 0.00005 -0.00001 0.00003 -0.00032 -0.00009 -0.00029 -0.00007 -0.00004 0.00010 -0.00016 -0.00003 0.00011 -0.00014 0.00064 0.00060 -0.00045 -0.00041 -0.00031 -0.00002 -0.00034 -0.00004 0.00001 0.00026 -0.00008 0.00004 0.00030 -0.00005 0.00027 0.00002 -0.00001 -0.00025 0.00007 0.00000 0.00019 0.00013 -0.00015 -0.00016 -0.00022 -0.00023 0.00017 0.00016 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 -0.00010 -0.00001 0.00001 0.00001 0.00011 -0.00026 -0.00002 -0.00002 0.00000 0.00000 -0.00008 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00003 0.00029 0.00015 -0.00011 -0.00001 -0.00008 0.00004 -0.00003 0.00010 0.00004 0.00001 -0.00029 0.00002 0.00000 -0.00017 0.00015 0.00002 0.00001 -0.00008 -0.00008 0.00016 -0.00003 0.00010 0.00007 -0.00001 -0.00004 -0.00002 -0.00001 -0.00000 -0.00026 0.00004 -0.00005 0.00030 -0.00000 0.00013 -0.00005 -0.00004 -0.00004 0.00003 0.00026 0.00012 0.00031 0.00018 -0.00029 -0.00040 -0.00044 -0.00013 -0.00023 -0.00028 -0.00026 -0.00022 0.00020 0.00010 -0.00011 0.00026 -0.00015 0.00022 -0.00001 -0.00004 -0.00006 -0.00003 -0.00006 -0.00008 0.00037 0.00020 0.00014 -0.00003 0.00004 0.00017 0.00004 0.00018 -0.00006 -0.00000 -0.00005 0.00001 0.00009 0.00015 -0.00002 -0.00004 0.00001 0.00015 -0.00000 -0.00001 -0.00042 -0.00002 0.00001 -0.00000 0.00041 -0.00015 -0.00005 -0.00001 -0.00000 -0.00000 -0.00004 -0.00001 -0.00000 0.00005 -0.00001 -0.00000 0.00003 0.00059 0.00015 0.00014 0.00002 -0.00010 0.00006 0.00002 0.00005 0.00016 0.00002 -0.00058 -0.00001 -0.00001 -0.00036 0.00011 -0.00005 -0.00019 -0.00016 0.00009 0.00035 -0.00003 0.00004 0.00002 -0.00000 -0.00007 0.00005 0.00002 -0.00022 -0.00022 0.00012 -0.00002 0.00065 -0.00019 0.00018 0.00006 0.00000 -0.00006 0.00006 -0.00006 0.00003 0.00002 0.00011 -0.00034 -0.00030 -0.00060 -0.00016 -0.00012 -0.00042 0.00038 0.00038 -0.00025 -0.00031 -0.00042 0.00025 -0.00048 0.00018 -0.00000 0.00022 -0.00014 0.00001 0.00023 -0.00013 0.00063 0.00022 0.00013 -0.00028 0.00010 0.00018 0.00023 0.00031 -0.00022 -0.00017 -0.00027 -0.00022 0.00026 0.00031 1.84987 1.84226 3.47115 3.49862 1.82367 1.82367 3.59573 1.85671 1.84756 1.85141 3.39222 3.47123 1.86364 3.33952 1.82393 1.85862 3.32105 1.86600 1.82331 3.29540 1.82389 1.86377 1.79827 1.70074 1.64613 1.93036 1.83213 1.54019 1.80113 1.67384 1.66847 2.84382 1.85325 2.06884 1.98055 1.83522 1.91013 1.85897 1.45252 1.94567 2.14964 1.94118 2.09497 1.85594 1.91835 1.79337 1.83610 2.93151 3.02829 2.93089 2.91080 3.07443 3.02222 3.07804 3.21167 2.94629 3.12093 3.08733 3.13308 3.11718 3.13611 -2.73020 -0.83528 -0.92806 0.96686 -0.91615 0.98171 -3.00277 0.73782 2.63568 -1.34880 1.94733 0.10871 0.73612 -0.95995 -1.33003 2.55373 -3.13404 0.74972 -0.78018 -2.68152 1.36022 0.89351 -1.00784 3.03390 1.48644 -2.78207 -2.60288 -0.58820 1.75409 -2.52768 -0.21026 1.79115 -2.59849 -0.66587 -1.05015 0.88247 1.28408 -3.06648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000721 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.886485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 10 11 11 13 13 13 16 16 17 19 19 2 3 9 16 11 6 8 9 8 10 12 16 12 15 14 15 21 17 18 19 20 21 0.9789 0.9749 1.8368 1.8513 0.965 0.965 1.903 0.9825 0.9777 0.9797 1.7949 1.837 0.9862 1.7672 0.9652 0.9835 1.7574 0.9874 0.9649 1.7438 0.9652 0.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 6 6 8 8 8 10 5 4 4 12 14 14 15 2 2 2 10 10 17 17 17 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 9 9 8 9 9 10 12 12 7 12 15 15 15 21 21 10 17 18 17 18 18 20 21 21 103.0312 97.4117 94.3078 110.5931 104.9717 88.2524 103.1933 95.9031 95.5933 162.9296 106.1822 118.5691 113.4777 105.1512 109.4631 106.5045 83.2261 111.4895 123.1745 111.216 120.0129 106.3395 109.9107 102.7514 105.201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 7 7 11 16 13 1 1 7 7 11 16 2 9 10 12 15 17 21 2 9 10 12 15 17 16 5 16 11 13 19 19 16 5 16 11 13 19 4 4 3 1 16 4 1 4 4 3 1 16 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5055 167.9261 166.7888 176.1642 173.1538 176.36 183.9777 168.8207 178.8058 176.8876 179.5122 178.6046 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 2 2 3 3 3 3 3 9 9 9 6 9 10 12 8 8 10 10 8 8 8 12 12 12 4 4 12 12 14 14 15 15 2 2 10 10 18 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 5 5 5 5 16 16 16 16 16 16 8 8 8 8 11 11 11 11 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 6 8 6 8 10 17 18 10 17 18 7 7 5 5 4 15 4 15 2 17 18 2 17 18 14 21 14 21 17 20 17 20 20 21 20 21 20 -156.4255 -47.8597 -53.1754 55.3904 -52.4721 56.2651 -172.0118 42.2832 151.0203 -77.2566 111.5522 6.2066 42.191 -54.9829 -76.1809 146.3038 -179.5395 42.9452 -44.7006 -153.6523 77.9428 51.1935 -57.7581 173.837 85.1304 -159.4137 -149.1411 -33.6853 100.496 -144.8354 -12.0606 102.608 -148.87 -38.1419 -60.1538 50.5743 73.5577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181098068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.704,.837,-1.1152;-1.2624,1.1468,-.3026;-1.074,.1992,-1.4752;.4985,-2.2359,-1.5223;-3.121,-1.2467,.1203;-3.0318,-1.9754,-.5007;-.5717,-1.3871,1.372;-1.4954,-1.4544,1.0655;-2.7342,-.4835,-.3528;-.4452,-.4246,1.4857;.4395,-1.341,-1.1744;.1247,-1.4373,-.2464;2.7057,.1321,-1.2808;2.5512,.7174,-2.0284;1.9066,-.4399,-1.2487;-.2852,1.378,1.2593;.6796,1.5581,1.133;-.5751,1.9563,1.9711;2.3333,1.7444,.8557;2.7483,1.2931,1.5973;2.5021,1.1574,.0808; 0.000000 0.975307 0.000000 0.966045 1.519275 0.000000 3.802635 4.003898 2.899169 0.000000 2.806485 3.059733 2.970932 4.096107 0.000000 3.170311 3.594209 3.084126 3.684427 0.961612 0.000000 3.523513 3.114789 3.297770 3.200493 2.843537 3.147304 0.000000 3.170117 2.948249 3.060550 3.359029 1.891870 2.254966 0.975584 0.000000 1.840175 2.196901 2.117012 3.858610 0.977745 1.528514 2.909969 2.118683 0.000000 3.152862 2.516896 3.090467 3.635882 3.114448 3.611240 0.977395 1.529690 2.936427 0.000000 3.056488 3.137776 2.180286 0.961987 3.789853 3.592618 2.740288 2.962092 3.388604 2.949366 0.000000 3.044880 2.933314 2.371677 1.550994 3.271936 3.212155 1.762617 2.084707 3.015619 2.085763 0.984690 0.000000 4.468710 4.210906 3.785286 3.246191 6.149369 6.161937 4.481804 5.066666 5.552634 4.229830 2.704968 3.192871 0.000000 4.353728 4.207873 3.703632 3.632057 6.375644 6.384013 5.073868 5.537488 5.673149 4.757248 3.070078 3.702153 0.961910 0.000000 3.832055 3.668089 3.056776 2.298580 5.272771 5.225473 3.729222 4.237695 4.726618 3.606646 1.723314 2.274745 0.983239 1.537126 0.000000 2.818462 1.856850 3.080420 4.627314 4.028378 4.678326 2.782136 3.086193 3.472941 1.823743 3.720373 3.218805 4.116981 4.392111 3.794531 0.000000 3.355004 2.449837 3.424111 4.634490 4.830893 5.378663 3.208922 3.716293 4.246168 2.306701 3.713067 3.344109 3.458982 3.768823 3.342111 0.989631 0.000000 3.471622 2.509456 3.900374 5.561634 4.490673 5.253930 3.396668 3.646969 4.001842 2.433374 4.668647 4.113820 4.966479 5.225393 4.718843 0.961863 1.560578 0.000000 4.583401 3.824650 4.408011 4.986461 6.263968 6.667976 4.302546 4.993562 5.665984 3.580758 4.150626 4.026878 2.702343 3.069250 3.062932 2.674676 1.687075 3.122181 0.000000 5.233390 4.440331 5.024623 5.219970 6.563604 6.963821 4.272756 5.083378 6.084120 3.627894 4.466727 4.211608 3.103753 3.676438 3.436772 3.053439 2.136586 3.409471 0.962206 0.000000 4.384574 3.784006 4.015986 4.254363 6.115660 6.385753 4.194069 4.875620 5.504486 3.628149 3.474504 3.534371 1.716568 2.155178 2.161843 3.034269 2.142219 3.698765 0.986660 1.542347 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.231,-.0983,1.8026;-.7303,-.7916,1.3337;-.869,.718,1.434;-.2993,2.6689,-.6335;-3.3492,.0007,-.0359;-3.5157,.9428,-.1332;-1.0668,-.2443,-1.7141;-1.9414,-.1879,-1.2856;-2.6956,-.0507,.6895;-.5992,-.9136,-1.1768;-.0358,1.8282,-.2473;-.3908,1.136,-.8511;2.615,1.4847,.168;2.7079,1.6244,1.1151;1.6611,1.6433,-.0104;.2177,-1.8623,.1493;1.1846,-1.6634,.0788;.1398,-2.821,.1412;2.7985,-1.1996,-.0835;2.9972,-1.3608,-1.0111;2.7625,-.2169,-.0035; 1.6326950 0.8113547 0.7128625 -19.12646 -19.12450 -19.12294 -19.12277 -19.12271 -19.12067 -19.11455 -1.02891 -1.02036 -1.01826 -1.01073 -1.00721 -0.99974 -0.99492 -0.53912 -0.53531 -0.53242 -0.53037 -0.52889 -0.52666 -0.52081 -0.43710 -0.43110 -0.40580 -0.40129 -0.40062 -0.38862 -0.37275 -0.32930 -0.32710 -0.32486 -0.32266 -0.32100 -0.31849 -0.31570 0.00684 0.03991 0.05089 0.07100 0.07710 0.08993 0.10442 0.11472 0.12297 0.12994 0.13691 0.14832 0.15556 0.15867 0.16978 0.17158 0.18403 0.18560 0.19514 0.20114 0.21447 0.21622 0.22266 0.22760 0.23155 0.23891 0.24981 0.25670 0.26373 0.26898 0.27519 0.28244 0.29439 0.30247 0.33482 0.36680 0.37755 0.39914 0.41880 0.44145 0.45039 0.48841 0.49687 0.51415 0.53044 0.53871 0.54957 0.56188 0.57023 0.58346 0.60392 0.60953 0.62626 0.64551 0.65796 0.66792 0.91806 0.92830 0.96609 0.96761 0.97373 0.97831 0.99507 1.00364 1.01928 1.02475 1.03921 1.04593 1.05101 1.05719 1.07539 1.08391 1.10009 1.10404 1.11714 1.12637 1.14508 1.20854 1.22929 1.24318 1.25577 1.26575 1.28615 1.30976 1.31850 1.33647 1.34437 1.35532 1.38027 1.39470 1.40872 1.43225 1.43533 1.44960 1.47062 1.49054 1.50787 1.55085 1.55938 1.59111 1.61395 1.61794 1.62935 1.64381 1.68193 1.69271 1.72308 1.74991 1.76176 1.79731 1.82662 1.84823 2.02017 2.02753 2.04120 2.04983 2.06650 2.12465 2.22447 2.28214 2.30747 2.32017 2.34785 2.37198 2.41206 2.45840 2.54570 2.56450 2.59369 2.62580 2.64269 2.65510 2.68463 2.70843 2.72419 2.73121 2.75258 2.79252 2.81952 2.84035 3.07513 3.08879 3.09705 3.09928 3.11629 3.11868 3.12084 3.12881 3.14030 3.15086 3.16722 3.18380 3.18929 3.21056 3.29146 3.30363 3.32566 3.33176 3.34481 3.35684 3.38057 3.65800 3.69460 3.70533 3.73453 3.75242 3.75413 3.76863 3.89752 3.90559 3.91577 3.92745 3.93081 3.94698 3.96317 4.99192 5.00369 5.01343 5.02403 5.04313 5.05212 5.06485 5.33671 5.40093 5.40952 5.42045 5.43566 5.46763 5.50334 5.66537 5.66706 5.67381 5.68024 5.69125 5.69838 5.73213 49.87616 49.88308 49.89847 49.90703 49.93021 49.93623 49.97524 1-A. 1.5005 2.0087 -0.7391 2.6140 -61.3597 -32.3993 -57.0145 -9.9546 0.6410 2.8722 -11.1018 17.8585 -6.7566 -9.9546 0.6410 2.8722 11.1809 -6.4953 -0.6950 -16.4455 24.5858 -8.1508 28.3587 8.2181 -4.8195 19.9593 -1461.9201 -329.3233 -389.8362 -109.1487 -1.1543 -34.3581 -9.9822 8.1985 7.2886 -291.1086 -236.7514 -116.7436 45.5611 3.9375 -5.3074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5139,.72,-1.1205;-1.1399,1.0584,-.2815;-.8758,.0316,-1.3838;.4231,-2.24,-1.6356;-3.1827,-1.147,.1418;-3.3857,-1.8533,-.4837;-.6232,-1.4631,1.3599;-1.5495,-1.5065,1.0501;-2.7051,-.4698,-.3861;-.4738,-.5029,1.4844;.4301,-1.3822,-1.1935;.121,-1.5457,-.2714;2.6884,.1836,-1.2774;2.6384,.6827,-2.102;1.8956,-.3984,-1.2807;-.2908,1.3195,1.3427;.655,1.5751,1.2195;-.6395,1.8948,2.0344;2.3278,1.889,.8399;2.8927,1.5686,1.5539;2.4973,1.2798,.0829; 0.000000 0.978922 0.000000 0.974900 1.529409 0.000000 3.574791 3.893068 2.628849 0.000000 2.804293 3.035772 3.006440 4.166029 0.000000 3.245101 3.682667 3.265375 3.997959 0.965046 0.000000 3.422181 3.052657 3.134597 3.266691 2.852079 3.344026 0.000000 3.109640 2.918775 2.956956 3.412101 1.902997 2.417560 0.977678 0.000000 1.836848 2.190024 2.143235 3.805376 0.982536 1.544864 2.892971 2.114882 0.000000 3.059864 2.449402 2.945178 3.681960 3.091186 3.765150 0.979726 1.533933 2.911812 0.000000 2.864247 3.041905 1.934042 0.965049 3.858862 3.909764 2.763278 2.994685 3.363659 2.960014 0.000000 2.920184 2.893323 2.172358 1.560271 3.353196 3.526556 1.794873 2.130347 3.026167 2.127021 0.986222 0.000000 4.239307 4.051288 3.568995 3.336729 6.185024 6.455510 4.542429 5.121875 5.505596 4.254256 2.749310 3.254915 0.000000 4.266912 4.210838 3.645427 3.696908 6.501376 6.733484 5.217975 5.680405 5.729406 4.894311 3.156858 3.828141 0.965182 0.000000 3.591828 3.512111 2.806420 2.384423 5.326620 5.535683 3.801383 4.304550 4.687434 3.642947 1.767204 2.341864 0.983543 1.547632 0.000000 2.814775 1.851312 3.071621 4.695733 3.986116 4.793852 2.802395 3.107412 3.466937 1.836974 3.775068 3.314244 4.126798 4.566372 3.822776 0.000000 3.303176 2.396198 3.391571 4.770747 4.826945 5.566160 3.299102 3.792710 4.248558 2.379576 3.823415 3.499611 3.507842 3.970190 3.418262 0.987448 0.000000 3.478182 2.512596 3.900135 5.629757 4.393421 5.284917 3.424974 3.655865 3.964439 2.465468 4.722469 4.210915 4.997050 5.415106 4.761828 0.964856 1.562712 0.000000 4.468632 3.738017 4.319457 5.177287 6.330142 6.957089 4.496172 5.158218 5.691912 3.739762 4.293778 4.231117 2.742430 3.194722 3.148942 2.726591 1.743827 3.198749 0.000000 5.224038 4.459910 5.019337 5.547712 6.802838 7.435002 4.646529 5.426125 6.265316 3.953366 4.724370 4.551154 3.158517 3.770343 3.591447 3.200122 2.262484 3.579571 0.965164 0.000000 4.225134 3.662160 3.884222 4.432236 6.177023 6.689350 4.346466 5.007556 5.508795 3.737628 3.604016 3.708940 1.757446 2.269488 2.244569 3.059739 2.184693 3.745107 0.986268 1.550309 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0543,.0756,1.7051;-.6089,-.6813,1.2726;-.7301,.8414,1.1964;-.424,2.714,-.6232;-3.3702,-.1316,.1373;-3.8117,.7264,.1227;-1.1904,-.2747,-1.6964;-2.0464,-.2264,-1.2265;-2.6448,-.0327,.7926;-.6792,-.9191,-1.1642;-.0958,1.858,-.3218;-.4787,1.1859,-.9337;2.5984,1.4893,.0832;2.7802,1.8004,.9786;1.641,1.6633,-.06;.213,-1.878,.1238;1.1868,-1.722,.0751;.0938,-2.8336,.1832;2.8608,-1.2392,-.0014;3.2263,-1.4565,-.8678;2.8044,-.2547,.0161; 1.6382713 0.8093157 0.6980572 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.88D-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 5.90361707e-01 7.90288282e-01 -2.90780698e-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 -0.003168772 0.000887846 -0.000889819 0.001845410 0.001262431 0.003262962 0.003408170 -0.003178823 -0.001634781 0.000224997 -0.002820680 -0.001442105 -0.001107890 -0.000275649 0.003570873 -0.000782291 -0.003533782 -0.002243673 0.001391807 -0.002017947 0.000879132 -0.002402157 -0.000503404 -0.000244566 0.001091559 0.003323255 -0.001483131 0.000421966 0.002797890 0.000203456 -0.000876415 0.002812037 -0.001366289 -0.000683236 -0.000259104 0.001659533 0.002676695 -0.000095820 0.001395895 0.000466864 0.002155635 -0.003324238 -0.002364782 -0.001851581 -0.000085038 -0.001774668 -0.001915466 -0.001626966 0.000412082 0.000610473 -0.000160714 -0.001215244 0.001839898 0.002109992 -0.000174434 0.002329004 -0.000047530 0.002056236 -0.000780977 0.002875181 0.000554103 -0.000785237 -0.001408176 0.003570873 0.001860174 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359266232328 -535.359266564351 -0.000000332023 -535.359266564741 -0.000000000391 -535.359266568358 -0.000000003616 -535.359266568475 -0.000000000118 -535.359266568470 0.000000000005 -535.359266568 6 5.335104492747e+02 -2.032716910187e+03 5.803688644944e+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) PT5190.300S Mon Apr 24 20:07:39 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 -0.695403 0.384433 0.327748 0.338758 -0.705210 0.307944 -0.756628 0.373860 0.389879 0.387240 -0.753004 0.403175 -0.732939 0.308821 0.431575 -0.805548 0.456474 0.342318 -0.747996 0.313121 0.431379 -0.00000 -19.13008 -19.12719 -19.12411 -19.12362 -19.12212 -19.11583 -19.11504 -1.02748 -1.01835 -1.01677 -1.00925 -1.00252 -1.00066 -0.99342 -0.54132 -0.53794 -0.53206 -0.53047 -0.52894 -0.52343 -0.51758 -0.43872 -0.42968 -0.40376 -0.39904 -0.39719 -0.38743 -0.37019 -0.33061 -0.32860 -0.32500 -0.32273 -0.32202 -0.31589 -0.31510 0.00752 0.04045 0.04943 0.07321 0.07457 0.08807 0.10659 0.11480 0.12222 0.12816 0.13628 0.14707 0.15546 0.16087 0.16696 0.17029 0.18371 0.18823 0.19638 0.19945 0.20980 0.21846 0.22082 0.22787 0.23286 0.24369 0.24592 0.25725 0.26030 0.26763 0.27767 0.28395 0.28553 0.29292 0.33200 0.35059 0.36823 0.38581 0.40398 0.43865 0.44947 0.49178 0.50193 0.51172 0.52137 0.53492 0.54966 0.55609 0.57063 0.58168 0.59548 0.60478 0.62009 0.63702 0.65497 0.66052 0.92698 0.93962 0.96696 0.96879 0.98289 0.99352 0.99884 1.00537 1.01607 1.02836 1.03444 1.04503 1.04799 1.06269 1.07344 1.08160 1.09861 1.09892 1.10725 1.11709 1.14717 1.21153 1.22848 1.25221 1.25456 1.26584 1.28559 1.30550 1.31953 1.32711 1.33027 1.33613 1.37576 1.39241 1.40053 1.42093 1.42750 1.44629 1.45693 1.49439 1.50368 1.55402 1.56688 1.59085 1.60414 1.61851 1.62165 1.64534 1.69184 1.69521 1.72348 1.75358 1.76978 1.78782 1.83285 1.84872 2.02049 2.02711 2.03406 2.04355 2.06369 2.18791 2.22377 2.26576 2.29433 2.32382 2.32937 2.35966 2.37964 2.43468 2.51570 2.54986 2.56178 2.58802 2.60071 2.67024 2.68691 2.69602 2.71106 2.71633 2.74776 2.77722 2.79338 2.82643 3.07546 3.08269 3.09219 3.10140 3.10776 3.11819 3.12102 3.13344 3.13609 3.15241 3.15662 3.17238 3.18189 3.20353 3.28824 3.29785 3.31482 3.32172 3.33378 3.35414 3.39005 3.66988 3.69459 3.70381 3.72321 3.73407 3.74103 3.76474 3.88999 3.90723 3.91225 3.91699 3.92406 3.93979 3.95395 4.98920 4.99670 5.01092 5.01261 5.03978 5.05350 5.06338 5.32865 5.38257 5.40265 5.41249 5.43607 5.45744 5.49617 5.64766 5.65317 5.66866 5.67085 5.68187 5.68591 5.72734 49.86672 49.87295 49.88927 49.90850 49.91868 49.92566 49.97317 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 -0.720754 0.380007 0.350681 0.342504 -0.713317 0.313070 -0.745828 0.371065 0.385380 0.387360 -0.734525 0.385277 -0.737746 0.314878 0.426561 -0.792305 0.446088 0.344021 -0.744152 0.317321 0.424415 -0.00000 5.09687694e-01 8.99046744e-01 -2.61624502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2955 2.2851 -0.6650 2.7097 -53.4413 -30.8137 -58.4976 -10.2856 -0.4405 2.7945 -5.8571 16.7705 -10.9134 -10.2856 -0.4405 2.7945 1.7053 -2.4411 -0.4887 -8.9103 30.2951 -7.3612 24.3702 6.0070 -1.6801 22.1625 -1290.8853 -324.5554 -370.6725 -135.7241 -15.9545 -28.8427 -6.1129 -0.7596 -1.6096 -283.6037 -244.1881 -118.8685 63.8888 6.8945 -3.2697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3592666 4.923E-9 1.038E-5 -7.202251,1.8409302,5.3613208,2.6247802,2.0566423,11.3978015 C01 [X(H14O7)] 0.7594435 -0.5261282 -0.5319291 0.000002886 -0.000023953 0.000020040 0.000005813 0.000013343 -0.000006690 -0.000006289 0.000024213 -0.000001638 0.000006992 0.000001748 -0.000006792 -0.000001631 0.000005948 0.000006102 -0.000004364 0.000007498 0.000001076 0.000006995 -0.000004645 0.000003971 -0.000006204 0.000007919 -0.000008224 -0.000007200 0.000003374 0.000001607 0.000004352 0.000017675 0.000002709 -0.000018569 0.000004387 0.000015319 -0.000007529 -0.000005912 -0.000009675 -0.000008876 -0.000009812 0.000011724 -0.000002400 0.000004242 -0.000000307 0.000003627 -0.000015375 -0.000021335 -0.000002172 -0.000029758 0.000010001 0.000004966 0.000003377 0.000001231 0.000008276 0.000012803 -0.000003996 -0.000007903 -0.000005461 0.000006897 0.000013529 -0.000006608 -0.000007275 0.000015699 -0.000005005 -0.000014746 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5139,.72,-1.1205;-1.1399,1.0584,-.2815;-.8758,.0316,-1.3838;.4231,-2.24,-1.6356;-3.1827,-1.147,.1418;-3.3857,-1.8533,-.4837;-.6232,-1.4631,1.3599;-1.5495,-1.5065,1.0501;-2.7051,-.4698,-.3861;-.4738,-.5029,1.4844;.4301,-1.3822,-1.1935;.121,-1.5457,-.2714;2.6884,.1836,-1.2774;2.6384,.6827,-2.102;1.8956,-.3984,-1.2807;-.2908,1.3195,1.3427;.655,1.5751,1.2195;-.6395,1.8948,2.0344;2.3278,1.889,.8399;2.8927,1.5686,1.5539;2.4973,1.2798,.0829; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF46 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5139,.72,-1.1205;-1.1399,1.0584,-.2815;-.8758,.0316,-1.3838;.4231,-2.24,-1.6356;-3.1827,-1.147,.1418;-3.3857,-1.8533,-.4837;-.6232,-1.4631,1.3599;-1.5495,-1.5065,1.0501;-2.7051,-.4698,-.3861;-.4738,-.5029,1.4844;.4301,-1.3822,-1.1935;.121,-1.5457,-.2714;2.6884,.1836,-1.2774;2.6384,.6827,-2.102;1.8956,-.3984,-1.2807;-.2908,1.3195,1.3427;.655,1.5751,1.2195;-.6395,1.8948,2.0344;2.3278,1.889,.8399;2.8927,1.5686,1.5539;2.4973,1.2798,.0829; Optimization 7H2O-solo/ CONF46 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/CONF46/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 10 11 11 13 13 13 16 16 17 19 19 2 3 9 16 11 6 8 9 8 10 12 16 12 15 14 15 21 17 18 19 20 21 0.9789 0.9749 1.8368 1.8513 0.965 0.965 1.903 0.9825 0.9777 0.9797 1.7949 1.837 0.9862 1.7672 0.9652 0.9835 1.7574 0.9874 0.9649 1.7438 0.9652 0.9863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 6 6 8 8 8 10 5 4 4 12 14 14 15 2 2 2 10 10 17 17 17 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 9 9 8 9 9 10 12 12 7 12 15 15 15 21 21 10 17 18 17 18 18 20 21 21 103.0312 97.4117 94.3078 110.5931 104.9717 88.2524 103.1933 95.9031 95.5933 162.9296 106.1822 118.5691 113.4777 105.1512 109.4631 106.5045 83.2261 111.4895 123.1745 111.216 120.0129 106.3395 109.9107 102.7514 105.201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 7 11 16 13 1 1 7 7 11 16 13 2 9 10 12 15 17 21 2 9 10 12 15 17 21 16 5 16 11 13 19 19 16 5 16 11 13 19 19 4 4 3 1 16 4 1 4 4 3 1 16 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5055 167.9261 166.7888 176.1642 173.1538 176.36 183.9777 168.8207 178.8058 176.8876 179.5122 178.6046 179.6825 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 2 2 3 3 3 3 3 9 9 9 6 9 10 12 8 8 10 10 8 8 8 12 12 12 4 4 12 12 14 14 15 15 2 2 10 10 18 18 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 5 5 5 5 16 16 16 16 16 16 8 8 8 8 11 11 11 11 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 6 8 6 8 10 17 18 10 17 18 7 7 5 5 4 15 4 15 2 17 18 2 17 18 14 21 14 21 17 20 17 20 20 21 20 21 20 21 -156.4255 -47.8597 -53.1754 55.3904 -52.4721 56.2651 -172.0118 42.2832 151.0203 -77.2566 111.5522 6.2066 42.191 -54.9829 -76.1809 146.3038 -179.5395 42.9452 -44.7006 -153.6523 77.9428 51.1935 -57.7581 173.837 85.1304 -159.4137 -149.1411 -33.6853 100.496 -144.8354 -12.0606 102.608 -148.87 -38.1419 -60.1538 50.5743 73.5577 -175.7142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00006 0.00031 0.00106 0.00129 0.00144 0.00171 0.00212 0.00286 0.00334 0.00513 0.00565 0.00584 0.00666 0.00706 0.00777 0.00883 0.00936 0.01035 0.01101 0.01136 0.01254 0.01350 0.01427 0.01483 0.01508 0.01612 0.01628 0.01745 0.01821 0.01858 0.01931 0.02091 0.02139 0.02869 0.04065 0.05021 0.05211 0.05474 0.06733 0.07029 0.07467 0.08459 0.13700 0.42236 0.43160 0.43913 0.44691 0.45514 0.45587 0.46101 0.47126 0.47428 0.52629 0.52692 0.52718 0.52748 0.52805 Angle between quadratic step and forces= 80.79 degrees. 1 2 3 0.00594356 0.00002675 0.00000000 0.00002002 0.00000534 0.00000534 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.84989 1.84229 3.47114 3.49847 1.82368 1.82367 3.59614 1.85672 1.84754 1.85141 3.39182 3.47138 1.86369 3.33953 1.82393 1.85863 3.32109 1.86601 1.82331 3.29535 1.82390 1.86378 1.79823 1.70015 1.64598 1.93021 1.83210 1.54029 1.80106 1.67383 1.66842 2.84366 1.85323 2.06942 1.98056 1.83524 1.91049 1.85885 1.45257 1.94586 2.14980 1.94108 2.09462 1.85597 1.91830 1.79335 1.83610 2.93157 3.02824 2.93086 2.91101 3.07465 3.02210 3.07806 3.21102 2.94648 3.12075 3.08727 3.13308 3.11724 3.13605 -2.73014 -0.83531 -0.92809 0.96675 -0.91581 0.98201 -3.00217 0.73798 2.63580 -1.34838 1.94695 0.10833 0.73637 -0.95963 -1.32961 2.55348 -3.13356 0.74953 -0.78017 -2.68174 1.36036 0.89350 -1.00807 3.03403 1.48581 -2.78229 -2.60300 -0.58792 1.75399 -2.52785 -0.21050 1.79085 -2.59827 -0.66570 -1.04988 0.88269 1.28382 -3.06679 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 -0.00117 -0.00077 0.00001 0.00000 -0.00015 0.00006 0.00002 -0.00001 -0.00017 -0.00033 0.00000 -0.00003 0.00002 0.00008 -0.00002 0.00002 0.00001 -0.00017 -0.00001 0.00004 0.00000 0.00092 0.00126 -0.00011 -0.00004 -0.00062 0.00013 -0.00005 0.00027 0.00086 -0.00006 -0.00375 -0.00174 -0.00016 -0.00241 0.00056 -0.00018 -0.00199 -0.00294 0.00275 0.00280 -0.00007 0.00143 0.00151 0.00003 0.00040 0.00004 -0.00060 0.00042 -0.00085 0.00030 -0.00009 0.00028 -0.00008 -0.00006 -0.00097 0.00088 -0.00085 0.00044 0.00109 0.00080 0.00126 0.00096 -0.00174 0.00129 -0.00459 -0.00035 0.00268 -0.00320 -0.00193 -0.00164 0.00169 0.00140 -0.00147 0.00553 -0.00162 0.00538 0.00046 0.00292 -0.00282 0.00041 0.00287 -0.00287 -0.00463 -0.00740 -0.00956 -0.01233 0.01254 0.01498 0.01353 0.01597 -0.01282 -0.01130 -0.01274 -0.01122 -0.00647 -0.00495 0.00006 -0.00009 -0.00117 -0.00077 0.00001 0.00000 -0.00015 0.00006 0.00002 -0.00001 -0.00017 -0.00033 0.00000 -0.00003 0.00002 0.00008 -0.00002 0.00002 0.00001 -0.00017 -0.00001 0.00004 0.00000 0.00092 0.00126 -0.00011 -0.00004 -0.00062 0.00013 -0.00005 0.00027 0.00085 -0.00006 -0.00375 -0.00175 -0.00015 -0.00240 0.00054 -0.00018 -0.00200 -0.00295 0.00274 0.00280 -0.00008 0.00143 0.00149 0.00004 0.00039 0.00003 -0.00060 0.00041 -0.00086 0.00029 -0.00011 0.00028 -0.00007 -0.00005 -0.00097 0.00088 -0.00084 0.00044 0.00109 0.00080 0.00126 0.00096 -0.00174 0.00128 -0.00459 -0.00035 0.00267 -0.00320 -0.00193 -0.00164 0.00169 0.00140 -0.00148 0.00552 -0.00162 0.00537 0.00046 0.00293 -0.00282 0.00041 0.00287 -0.00288 -0.00463 -0.00741 -0.00955 -0.01232 0.01254 0.01498 0.01354 0.01597 -0.01282 -0.01130 -0.01274 -0.01122 -0.00647 -0.00495 1.84996 1.84220 3.46997 3.49770 1.82369 1.82368 3.59599 1.85678 1.84756 1.85140 3.39165 3.47105 1.86369 3.33951 1.82395 1.85871 3.32107 1.86602 1.82332 3.29518 1.82389 1.86382 1.79823 1.70108 1.64724 1.93011 1.83206 1.53967 1.80119 1.67377 1.66869 2.84451 1.85316 2.06567 1.97881 1.83508 1.90809 1.85940 1.45239 1.94386 2.14685 1.94383 2.09742 1.85589 1.91973 1.79484 1.83614 2.93197 3.02828 2.93026 2.91143 3.07378 3.02239 3.07795 3.21130 2.94640 3.12070 3.08630 3.13396 3.11639 3.13649 -2.72905 -0.83451 -0.92683 0.96771 -0.91755 0.98329 -3.00676 0.73763 2.63848 -1.35158 1.94502 0.10668 0.73806 -0.95823 -1.33108 2.55900 -3.13518 0.75491 -0.77971 -2.67881 1.35754 0.89390 -1.00520 3.03115 1.48117 -2.78970 -2.61256 -0.60024 1.76653 -2.51288 -0.19696 1.80682 -2.61109 -0.67700 -1.06263 0.87146 1.27735 -3.07174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.029744 0.005942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.030626e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.4875410804 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) -0.0179059805 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978922 0.000000 0.974900 1.529409 0.000000 3.574791 3.893068 2.628849 0.000000 2.804293 3.035772 3.006440 4.166029 0.000000 3.245101 3.682667 3.265375 3.997959 0.965046 0.000000 3.422181 3.052657 3.134597 3.266691 2.852079 3.344026 0.000000 3.109640 2.918775 2.956956 3.412101 1.902997 2.417560 0.977678 0.000000 1.836848 2.190024 2.143235 3.805376 0.982536 1.544864 2.892971 2.114882 0.000000 3.059864 2.449402 2.945178 3.681960 3.091186 3.765150 0.979726 1.533933 2.911812 0.000000 2.864247 3.041905 1.934042 0.965049 3.858862 3.909764 2.763278 2.994685 3.363659 2.960014 0.000000 2.920184 2.893323 2.172358 1.560271 3.353196 3.526556 1.794873 2.130347 3.026167 2.127021 0.986222 0.000000 4.239307 4.051288 3.568995 3.336729 6.185024 6.455510 4.542429 5.121875 5.505596 4.254256 2.749310 3.254915 0.000000 4.266912 4.210838 3.645427 3.696908 6.501376 6.733484 5.217975 5.680405 5.729406 4.894311 3.156858 3.828141 0.965182 0.000000 3.591828 3.512111 2.806420 2.384423 5.326620 5.535683 3.801383 4.304550 4.687434 3.642947 1.767204 2.341864 0.983543 1.547632 0.000000 2.814775 1.851312 3.071621 4.695733 3.986116 4.793852 2.802395 3.107412 3.466937 1.836974 3.775068 3.314244 4.126798 4.566372 3.822776 0.000000 3.303176 2.396198 3.391571 4.770747 4.826945 5.566160 3.299102 3.792710 4.248558 2.379576 3.823415 3.499611 3.507842 3.970190 3.418262 0.987448 0.000000 3.478182 2.512596 3.900135 5.629757 4.393421 5.284917 3.424974 3.655865 3.964439 2.465468 4.722469 4.210915 4.997050 5.415106 4.761828 0.964856 1.562712 0.000000 4.468632 3.738017 4.319457 5.177287 6.330142 6.957089 4.496172 5.158218 5.691912 3.739762 4.293778 4.231117 2.742430 3.194722 3.148942 2.726591 1.743827 3.198749 0.000000 5.224038 4.459910 5.019337 5.547712 6.802838 7.435002 4.646529 5.426125 6.265316 3.953366 4.724370 4.551154 3.158517 3.770343 3.591447 3.200122 2.262484 3.579571 0.965164 0.000000 4.225134 3.662160 3.884222 4.432236 6.177023 6.689350 4.346466 5.007556 5.508795 3.737628 3.604016 3.708940 1.757446 2.269488 2.244569 3.059739 2.184693 3.745107 0.986268 1.550309 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0543,.0756,1.7051;-.6089,-.6813,1.2726;-.7301,.8414,1.1964;-.424,2.714,-.6232;-3.3702,-.1316,.1373;-3.8117,.7264,.1227;-1.1904,-.2747,-1.6964;-2.0464,-.2264,-1.2265;-2.6448,-.0327,.7926;-.6792,-.9191,-1.1642;-.0958,1.858,-.3218;-.4787,1.1859,-.9337;2.5984,1.4893,.0832;2.7802,1.8004,.9786;1.641,1.6633,-.06;.213,-1.878,.1238;1.1868,-1.722,.0751;.0938,-2.8336,.1832;2.8608,-1.2392,-.0014;3.2263,-1.4565,-.8678;2.8044,-.2547,.0161; 1.6382713 0.8093157 0.6980572 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= 2.88D-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 -535.359266568473 -535.359266568 1 5.335104505815e+02 -2.032716916035e+03 5.803688690356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D+01 1.39D+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= 1.38D+00 1.83D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.27D-02 1.90D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.43D-05 6.96D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.08D-08 2.42D-05. 31 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.18D-11 7.60D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.61D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 349 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.999 -0.818 76.724 0.883 0.637 71.349 72.480 -1.431 72.364 0.928 0.675 66.296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1912.400S Mon Apr 24 20:11:40 2023 -19.13008 -19.12719 -19.12411 -19.12362 -19.12212 -19.11583 -19.11504 -1.02748 -1.01835 -1.01677 -1.00925 -1.00252 -1.00066 -0.99342 -0.54132 -0.53794 -0.53206 -0.53047 -0.52894 -0.52343 -0.51758 -0.43872 -0.42968 -0.40376 -0.39904 -0.39719 -0.38743 -0.37019 -0.33061 -0.32860 -0.32500 -0.32273 -0.32202 -0.31589 -0.31510 0.00752 0.04045 0.04943 0.07321 0.07457 0.08807 0.10659 0.11480 0.12222 0.12816 0.13628 0.14707 0.15546 0.16087 0.16696 0.17029 0.18371 0.18823 0.19638 0.19945 0.20980 0.21846 0.22082 0.22787 0.23286 0.24369 0.24592 0.25725 0.26030 0.26763 0.27767 0.28395 0.28553 0.29292 0.33200 0.35059 0.36823 0.38581 0.40398 0.43865 0.44947 0.49178 0.50193 0.51172 0.52137 0.53492 0.54966 0.55609 0.57063 0.58168 0.59548 0.60478 0.62009 0.63702 0.65497 0.66052 0.92698 0.93962 0.96696 0.96879 0.98289 0.99352 0.99884 1.00537 1.01607 1.02836 1.03444 1.04503 1.04799 1.06269 1.07344 1.08160 1.09861 1.09892 1.10725 1.11709 1.14717 1.21153 1.22848 1.25221 1.25456 1.26584 1.28559 1.30550 1.31953 1.32711 1.33027 1.33613 1.37576 1.39241 1.40053 1.42093 1.42750 1.44629 1.45693 1.49439 1.50368 1.55402 1.56688 1.59085 1.60414 1.61851 1.62165 1.64534 1.69184 1.69521 1.72348 1.75358 1.76978 1.78782 1.83285 1.84872 2.02049 2.02711 2.03406 2.04355 2.06369 2.18791 2.22377 2.26576 2.29433 2.32382 2.32937 2.35966 2.37964 2.43468 2.51570 2.54986 2.56178 2.58802 2.60071 2.67024 2.68691 2.69602 2.71106 2.71633 2.74776 2.77722 2.79338 2.82643 3.07546 3.08269 3.09219 3.10140 3.10776 3.11819 3.12102 3.13344 3.13609 3.15241 3.15662 3.17238 3.18189 3.20353 3.28824 3.29785 3.31482 3.32172 3.33378 3.35414 3.39005 3.66988 3.69459 3.70381 3.72321 3.73407 3.74103 3.76474 3.88999 3.90723 3.91225 3.91699 3.92406 3.93979 3.95395 4.98920 4.99670 5.01092 5.01261 5.03978 5.05350 5.06338 5.32865 5.38257 5.40265 5.41249 5.43607 5.45744 5.49617 5.64766 5.65317 5.66866 5.67085 5.68187 5.68591 5.72734 49.86672 49.87295 49.88927 49.90850 49.91868 49.92566 49.97317 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 -0.720754 0.380007 0.350681 0.342504 -0.713317 0.313070 -0.745828 0.371065 0.385380 0.387360 -0.734525 0.385277 -0.737746 0.314878 0.426561 -0.792305 0.446088 0.344021 -0.744152 0.317321 0.424415 -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 0.009934 -0.014866 0.012597 -0.006745 0.003692 -0.002197 -0.002415 0.00000 5.09687669e-01 8.99046799e-01 -2.61624481e-01 7.89991383e+01 -8.17712440e-01 7.67237028e+01 8.82958120e-01 6.36957891e-01 7.13486566e+01 -23.3386 -0.0005 0.0002 0.0006 6.9963 9.9114 14.0640 30.6384 47.3884 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 -14.5642 29.5415 47.2855 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5139,.72,-1.1205;-1.1399,1.0584,-.2815;-.8758,.0316,-1.3838;.4231,-2.24,-1.6356;-3.1827,-1.147,.1418;-3.3857,-1.8533,-.4837;-.6232,-1.4631,1.3599;-1.5495,-1.5065,1.0501;-2.7051,-.4698,-.3861;-.4738,-.5029,1.4844;.4301,-1.3822,-1.1935;.121,-1.5457,-.2714;2.6884,.1836,-1.2774;2.6384,.6827,-2.102;1.8956,-.3984,-1.2807;-.2908,1.3195,1.3427;.655,1.5751,1.2195;-.6395,1.8948,2.0344;2.3278,1.889,.8399;2.8927,1.5686,1.5539;2.4973,1.2798,.0829; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5139,.72,-1.1205;-1.1399,1.0584,-.2815;-.8758,.0316,-1.3838;.4231,-2.24,-1.6356;-3.1827,-1.147,.1418;-3.3857,-1.8533,-.4837;-.6232,-1.4631,1.3599;-1.5495,-1.5065,1.0501;-2.7051,-.4698,-.3861;-.4738,-.5029,1.4844;.4301,-1.3822,-1.1935;.121,-1.5457,-.2714;2.6884,.1836,-1.2774;2.6384,.6827,-2.102;1.8956,-.3984,-1.2807;-.2908,1.3195,1.3427;.655,1.5751,1.2195;-.6395,1.8948,2.0344;2.3278,1.889,.8399;2.8927,1.5686,1.5539;2.4973,1.2798,.0829; 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/ CONF46 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 35 383.4875410804 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) -0.0179059805 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978922 0.000000 0.974900 1.529409 0.000000 3.574791 3.893068 2.628849 0.000000 2.804293 3.035772 3.006440 4.166029 0.000000 3.245101 3.682667 3.265375 3.997959 0.965046 0.000000 3.422181 3.052657 3.134597 3.266691 2.852079 3.344026 0.000000 3.109640 2.918775 2.956956 3.412101 1.902997 2.417560 0.977678 0.000000 1.836848 2.190024 2.143235 3.805376 0.982536 1.544864 2.892971 2.114882 0.000000 3.059864 2.449402 2.945178 3.681960 3.091186 3.765150 0.979726 1.533933 2.911812 0.000000 2.864247 3.041905 1.934042 0.965049 3.858862 3.909764 2.763278 2.994685 3.363659 2.960014 0.000000 2.920184 2.893323 2.172358 1.560271 3.353196 3.526556 1.794873 2.130347 3.026167 2.127021 0.986222 0.000000 4.239307 4.051288 3.568995 3.336729 6.185024 6.455510 4.542429 5.121875 5.505596 4.254256 2.749310 3.254915 0.000000 4.266912 4.210838 3.645427 3.696908 6.501376 6.733484 5.217975 5.680405 5.729406 4.894311 3.156858 3.828141 0.965182 0.000000 3.591828 3.512111 2.806420 2.384423 5.326620 5.535683 3.801383 4.304550 4.687434 3.642947 1.767204 2.341864 0.983543 1.547632 0.000000 2.814775 1.851312 3.071621 4.695733 3.986116 4.793852 2.802395 3.107412 3.466937 1.836974 3.775068 3.314244 4.126798 4.566372 3.822776 0.000000 3.303176 2.396198 3.391571 4.770747 4.826945 5.566160 3.299102 3.792710 4.248558 2.379576 3.823415 3.499611 3.507842 3.970190 3.418262 0.987448 0.000000 3.478182 2.512596 3.900135 5.629757 4.393421 5.284917 3.424974 3.655865 3.964439 2.465468 4.722469 4.210915 4.997050 5.415106 4.761828 0.964856 1.562712 0.000000 4.468632 3.738017 4.319457 5.177287 6.330142 6.957089 4.496172 5.158218 5.691912 3.739762 4.293778 4.231117 2.742430 3.194722 3.148942 2.726591 1.743827 3.198749 0.000000 5.224038 4.459910 5.019337 5.547712 6.802838 7.435002 4.646529 5.426125 6.265316 3.953366 4.724370 4.551154 3.158517 3.770343 3.591447 3.200122 2.262484 3.579571 0.965164 0.000000 4.225134 3.662160 3.884222 4.432236 6.177023 6.689350 4.346466 5.007556 5.508795 3.737628 3.604016 3.708940 1.757446 2.269488 2.244569 3.059739 2.184693 3.745107 0.986268 1.550309 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0543,.0756,1.7051;-.6089,-.6813,1.2726;-.7301,.8414,1.1964;-.424,2.714,-.6232;-3.3702,-.1316,.1373;-3.8117,.7264,.1227;-1.1904,-.2747,-1.6964;-2.0464,-.2264,-1.2265;-2.6448,-.0327,.7926;-.6792,-.9191,-1.1642;-.0958,1.858,-.3218;-.4787,1.1859,-.9337;2.5984,1.4893,.0832;2.7802,1.8004,.9786;1.641,1.6633,-.06;.213,-1.878,.1238;1.1868,-1.722,.0751;.0938,-2.8336,.1832;2.8608,-1.2392,-.0014;3.2263,-1.4565,-.8678;2.8044,-.2547,.0161; 1.6382713 0.8093157 0.6980572 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= 2.88D-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 -535.359266568471 -535.359266568 1 5.335104486377e+02 -2.032716915567e+03 5.803688705114e+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. PT46.600S Mon Apr 24 20:11:47 2023 -19.13008 -19.12719 -19.12411 -19.12362 -19.12212 -19.11583 -19.11504 -1.02748 -1.01835 -1.01677 -1.00925 -1.00252 -1.00066 -0.99342 -0.54132 -0.53794 -0.53206 -0.53047 -0.52894 -0.52343 -0.51758 -0.43872 -0.42968 -0.40376 -0.39904 -0.39719 -0.38743 -0.37019 -0.33061 -0.32860 -0.32500 -0.32273 -0.32202 -0.31589 -0.31510 0.00752 0.04045 0.04943 0.07321 0.07457 0.08807 0.10659 0.11480 0.12222 0.12816 0.13628 0.14707 0.15546 0.16087 0.16696 0.17029 0.18371 0.18823 0.19638 0.19945 0.20980 0.21846 0.22082 0.22787 0.23286 0.24369 0.24592 0.25725 0.26030 0.26763 0.27767 0.28395 0.28553 0.29292 0.33200 0.35059 0.36823 0.38581 0.40398 0.43865 0.44947 0.49178 0.50193 0.51172 0.52137 0.53492 0.54966 0.55609 0.57063 0.58168 0.59548 0.60478 0.62009 0.63702 0.65497 0.66052 0.92698 0.93962 0.96696 0.96879 0.98289 0.99352 0.99884 1.00537 1.01607 1.02836 1.03444 1.04503 1.04799 1.06269 1.07344 1.08160 1.09861 1.09892 1.10725 1.11709 1.14717 1.21153 1.22848 1.25221 1.25456 1.26584 1.28559 1.30550 1.31953 1.32711 1.33027 1.33613 1.37576 1.39241 1.40053 1.42093 1.42750 1.44629 1.45693 1.49439 1.50368 1.55402 1.56688 1.59085 1.60414 1.61851 1.62165 1.64534 1.69184 1.69521 1.72348 1.75358 1.76978 1.78782 1.83285 1.84872 2.02049 2.02711 2.03406 2.04355 2.06369 2.18791 2.22377 2.26576 2.29433 2.32382 2.32937 2.35966 2.37964 2.43468 2.51570 2.54986 2.56179 2.58802 2.60071 2.67024 2.68691 2.69602 2.71106 2.71633 2.74776 2.77722 2.79338 2.82643 3.07546 3.08269 3.09219 3.10140 3.10776 3.11819 3.12102 3.13344 3.13609 3.15241 3.15662 3.17238 3.18189 3.20353 3.28824 3.29785 3.31482 3.32172 3.33378 3.35414 3.39005 3.66988 3.69459 3.70381 3.72321 3.73407 3.74103 3.76474 3.88999 3.90723 3.91225 3.91699 3.92406 3.93979 3.95395 4.98920 4.99670 5.01092 5.01261 5.03978 5.05350 5.06338 5.32865 5.38257 5.40265 5.41249 5.43607 5.45744 5.49617 5.64766 5.65317 5.66866 5.67085 5.68187 5.68591 5.72734 49.86672 49.87295 49.88927 49.90850 49.91868 49.92566 49.97317 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 -0.720754 0.380007 0.350681 0.342504 -0.713317 0.313070 -0.745828 0.371065 0.385380 0.387360 -0.734525 0.385277 -0.737746 0.314878 0.426561 -0.792305 0.446088 0.344021 -0.744152 0.317321 0.424415 -0.00000 1.2955 2.2851 -0.6650 2.7097 -53.4413 -30.8137 -58.4976 -10.2856 -0.4405 2.7945 -5.8571 16.7705 -10.9134 -10.2856 -0.4405 2.7945 1.7053 -2.4411 -0.4887 -8.9103 30.2951 -7.3613 24.3702 6.0070 -1.6801 22.1625 -1290.8853 -324.5554 -370.6725 -135.7241 -15.9545 -28.8427 -6.1129 -0.7596 -1.6096 -283.6037 -244.1881 -118.8685 63.8888 6.8945 -3.2697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3592666 RMSD=7.193e-10 Dipole=0.7594435,-0.5261283,-0.5319291 Quadrupole=-7.202251,1.8409301,5.3613209,2.6247804,2.0566421,11.3978016 PG=C01 [X(H14O7)] 0 -1.5139298484 0.7199978282 -1.1204812912 0 -1.1399269795 1.0583671042 -0.2814845549 0 -0.8757863258 0.0316218854 -1.3838079725 0 0.4231248326 -2.2400039179 -1.6355891477 0 -3.1826960121 -1.1470346776 0.1418450796 0 -3.3857236664 -1.8532528217 -0.4837337227 0 -0.6232276956 -1.4630760874 1.3598742277 0 -1.5495220162 -1.5064571185 1.0501155347 0 -2.7051437581 -0.4698223332 -0.3860788706 0 -0.4738405933 -0.5028523083 1.4844410325 0 0.4301152423 -1.3822086095 -1.1934833952 0 0.1209735527 -1.5457348328 -0.27135262 0 2.6883817507 0.1836440459 -1.2774006673 0 2.6383832081 0.6826986475 -2.1020346179 0 1.8955716785 -0.3984195472 -1.2807065366 0 -0.2907544411 1.3194741077 1.3427332757 0 0.6550387177 1.575080945 1.2194716785 0 -0.6394968262 1.8947893233 2.0343536758 0 2.327846138 1.8889835308 0.8398510734 0 2.8926578644 1.568611816 1.5539180246 0 2.497321215 1.2798055462 0.0829459763 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5139,.72,-1.1205;-1.1399,1.0584,-.2815;-.8758,.0316,-1.3838;.4231,-2.24,-1.6356;-3.1827,-1.147,.1418;-3.3857,-1.8533,-.4837;-.6232,-1.4631,1.3599;-1.5495,-1.5065,1.0501;-2.7051,-.4698,-.3861;-.4738,-.5029,1.4844;.4301,-1.3822,-1.1935;.121,-1.5457,-.2714;2.6884,.1836,-1.2774;2.6384,.6827,-2.102;1.8956,-.3984,-1.2807;-.2908,1.3195,1.3427;.655,1.5751,1.2195;-.6395,1.8948,2.0344;2.3278,1.889,.8399;2.8927,1.5686,1.5539;2.4973,1.2798,.0829; 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/ CONF46 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 35 383.4875410804 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) -0.0179059805 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978922 0.000000 0.974900 1.529409 0.000000 3.574791 3.893068 2.628849 0.000000 2.804293 3.035772 3.006440 4.166029 0.000000 3.245101 3.682667 3.265375 3.997959 0.965046 0.000000 3.422181 3.052657 3.134597 3.266691 2.852079 3.344026 0.000000 3.109640 2.918775 2.956956 3.412101 1.902997 2.417560 0.977678 0.000000 1.836848 2.190024 2.143235 3.805376 0.982536 1.544864 2.892971 2.114882 0.000000 3.059864 2.449402 2.945178 3.681960 3.091186 3.765150 0.979726 1.533933 2.911812 0.000000 2.864247 3.041905 1.934042 0.965049 3.858862 3.909764 2.763278 2.994685 3.363659 2.960014 0.000000 2.920184 2.893323 2.172358 1.560271 3.353196 3.526556 1.794873 2.130347 3.026167 2.127021 0.986222 0.000000 4.239307 4.051288 3.568995 3.336729 6.185024 6.455510 4.542429 5.121875 5.505596 4.254256 2.749310 3.254915 0.000000 4.266912 4.210838 3.645427 3.696908 6.501376 6.733484 5.217975 5.680405 5.729406 4.894311 3.156858 3.828141 0.965182 0.000000 3.591828 3.512111 2.806420 2.384423 5.326620 5.535683 3.801383 4.304550 4.687434 3.642947 1.767204 2.341864 0.983543 1.547632 0.000000 2.814775 1.851312 3.071621 4.695733 3.986116 4.793852 2.802395 3.107412 3.466937 1.836974 3.775068 3.314244 4.126798 4.566372 3.822776 0.000000 3.303176 2.396198 3.391571 4.770747 4.826945 5.566160 3.299102 3.792710 4.248558 2.379576 3.823415 3.499611 3.507842 3.970190 3.418262 0.987448 0.000000 3.478182 2.512596 3.900135 5.629757 4.393421 5.284917 3.424974 3.655865 3.964439 2.465468 4.722469 4.210915 4.997050 5.415106 4.761828 0.964856 1.562712 0.000000 4.468632 3.738017 4.319457 5.177287 6.330142 6.957089 4.496172 5.158218 5.691912 3.739762 4.293778 4.231117 2.742430 3.194722 3.148942 2.726591 1.743827 3.198749 0.000000 5.224038 4.459910 5.019337 5.547712 6.802838 7.435002 4.646529 5.426125 6.265316 3.953366 4.724370 4.551154 3.158517 3.770343 3.591447 3.200122 2.262484 3.579571 0.965164 0.000000 4.225134 3.662160 3.884222 4.432236 6.177023 6.689350 4.346466 5.007556 5.508795 3.737628 3.604016 3.708940 1.757446 2.269488 2.244569 3.059739 2.184693 3.745107 0.986268 1.550309 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0543,.0756,1.7051;-.6089,-.6813,1.2726;-.7301,.8414,1.1964;-.424,2.714,-.6232;-3.3702,-.1316,.1373;-3.8117,.7264,.1227;-1.1904,-.2747,-1.6964;-2.0464,-.2264,-1.2265;-2.6448,-.0327,.7926;-.6792,-.9191,-1.1642;-.0958,1.858,-.3218;-.4787,1.1859,-.9337;2.5984,1.4893,.0832;2.7802,1.8004,.9786;1.641,1.6633,-.06;.213,-1.878,.1238;1.1868,-1.722,.0751;.0938,-2.8336,.1832;2.8608,-1.2392,-.0014;3.2263,-1.4565,-.8678;2.8044,-.2547,.0161; 1.6382713 0.8093157 0.6980572 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= 2.88D-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 -535.359266568471 -535.359266568 1 5.335104486377e+02 -2.032716915567e+03 5.803688705114e+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 7.8683 157.57 0.0273 0.000 32 36 0.12150 34 36 0.28241 35 36 0.61805 -535.070112154 2 Singlet-A 7.8974 156.99 0.0529 0.000 34 36 0.62445 35 36 -0.27259 3 Singlet-A 8.0297 154.41 0.0500 0.000 32 36 0.16363 33 36 0.64575 33 37 0.15607 4 Singlet-A 8.0548 153.93 0.0349 0.000 31 36 0.27986 31 37 0.13457 32 36 0.57191 33 36 -0.15404 35 36 -0.10781 5 Singlet-A 8.1202 152.69 0.1264 0.000 31 36 0.60198 32 36 -0.26194 32 37 0.18101 6 Singlet-A 8.2054 151.10 0.1360 0.000 30 36 0.66577 30 38 0.11322 7 Singlet-A 8.2293 150.66 0.1177 0.000 29 36 0.67173 29 38 -0.11063 8 Singlet-A 8.8273 140.45 0.0174 0.000 32 36 -0.15136 32 37 -0.17077 34 37 -0.22855 35 36 0.14729 35 37 0.56161 9 Singlet-A 8.9255 138.91 0.0246 0.000 34 37 0.64838 35 37 0.22650 10 Singlet-A 9.0244 137.39 0.0229 0.000 28 36 0.10315 31 37 0.16802 32 37 -0.23552 33 36 -0.16491 33 37 0.52413 33 40 0.10265 35 37 -0.17961 11 Singlet-A 9.0391 137.16 0.0125 0.000 31 36 -0.10362 31 37 -0.10187 32 37 0.51740 33 36 -0.10549 33 37 0.28806 35 37 0.20825 35 38 0.12001 12 Singlet-A 9.1042 136.18 0.0153 0.000 31 36 -0.15576 31 37 0.40378 31 38 -0.11567 32 37 0.16493 32 38 -0.12934 33 38 0.21438 34 38 -0.15794 35 38 -0.33588 13 Singlet-A 9.1212 135.93 0.0074 0.000 30 37 -0.10482 30 38 -0.12932 31 37 0.25888 33 37 -0.11764 33 38 0.20856 34 38 0.44398 35 38 0.29537 14 Singlet-A 9.1589 135.37 0.0177 0.000 28 36 0.16630 31 37 0.16540 31 38 -0.13026 34 38 -0.38873 35 38 0.46332 15 Singlet-A 9.2041 134.70 0.0050 0.000 30 36 -0.13172 30 37 0.35661 30 38 0.32603 31 37 0.15953 32 38 -0.11184 33 38 -0.31100 34 38 0.25972 16 Singlet-A 9.2480 134.07 0.0077 0.000 28 36 0.24195 29 37 0.38988 29 38 0.10320 31 37 -0.21932 31 38 -0.28674 32 38 -0.20603 33 38 0.11645 34 38 0.16856 17 Singlet-A 9.2697 133.75 0.0164 0.000 30 37 0.51042 31 37 -0.13053 31 38 0.12580 32 38 0.15994 33 37 -0.13135 33 38 0.35782 18 Singlet-A 9.3200 133.03 0.0014 0.000 28 36 -0.25109 29 37 0.43870 29 38 0.24197 31 37 0.16882 31 38 0.27420 35 38 0.11314 19 Singlet-A 9.3572 132.50 0.0039 0.000 28 36 0.37228 29 37 0.18339 29 38 -0.16516 30 38 -0.25341 32 38 0.28968 33 38 -0.28077 35 38 -0.14649 20 Singlet-A 9.3843 132.12 0.0242 0.000 29 37 0.17167 29 38 -0.21533 30 37 -0.21605 30 38 0.45496 31 38 0.16158 32 38 0.26886 33 38 0.15172 PT1665.200S Mon Apr 24 20:15:16 2023 -19.13008 -19.12719 -19.12411 -19.12362 -19.12212 -19.11583 -19.11504 -1.02748 -1.01835 -1.01677 -1.00925 -1.00252 -1.00066 -0.99342 -0.54132 -0.53794 -0.53206 -0.53047 -0.52894 -0.52343 -0.51758 -0.43872 -0.42968 -0.40376 -0.39904 -0.39719 -0.38743 -0.37019 -0.33061 -0.32860 -0.32500 -0.32273 -0.32202 -0.31589 -0.31510 0.00752 0.04045 0.04943 0.07321 0.07457 0.08807 0.10659 0.11480 0.12222 0.12816 0.13628 0.14707 0.15546 0.16087 0.16696 0.17029 0.18371 0.18823 0.19638 0.19945 0.20980 0.21846 0.22082 0.22787 0.23286 0.24369 0.24592 0.25725 0.26030 0.26763 0.27767 0.28395 0.28553 0.29292 0.33200 0.35059 0.36823 0.38581 0.40398 0.43865 0.44947 0.49178 0.50193 0.51172 0.52137 0.53492 0.54966 0.55609 0.57063 0.58168 0.59548 0.60478 0.62009 0.63702 0.65497 0.66052 0.92698 0.93962 0.96696 0.96879 0.98289 0.99352 0.99884 1.00537 1.01607 1.02836 1.03444 1.04503 1.04799 1.06269 1.07344 1.08160 1.09861 1.09892 1.10725 1.11709 1.14717 1.21153 1.22848 1.25221 1.25456 1.26584 1.28559 1.30550 1.31953 1.32711 1.33027 1.33613 1.37576 1.39241 1.40053 1.42093 1.42750 1.44629 1.45693 1.49439 1.50368 1.55402 1.56688 1.59085 1.60414 1.61851 1.62165 1.64534 1.69184 1.69521 1.72348 1.75358 1.76978 1.78782 1.83285 1.84872 2.02049 2.02711 2.03406 2.04355 2.06369 2.18791 2.22377 2.26576 2.29433 2.32382 2.32937 2.35966 2.37964 2.43468 2.51570 2.54986 2.56179 2.58802 2.60071 2.67024 2.68691 2.69602 2.71106 2.71633 2.74776 2.77722 2.79338 2.82643 3.07546 3.08269 3.09219 3.10140 3.10776 3.11819 3.12102 3.13344 3.13609 3.15241 3.15662 3.17238 3.18189 3.20353 3.28824 3.29785 3.31482 3.32172 3.33378 3.35414 3.39005 3.66988 3.69459 3.70381 3.72321 3.73407 3.74103 3.76474 3.88999 3.90723 3.91225 3.91699 3.92406 3.93979 3.95395 4.98920 4.99670 5.01092 5.01261 5.03978 5.05350 5.06338 5.32865 5.38257 5.40265 5.41249 5.43607 5.45744 5.49617 5.64766 5.65317 5.66866 5.67085 5.68187 5.68591 5.72734 49.86672 49.87295 49.88927 49.90850 49.91868 49.92566 49.97317 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 -0.720754 0.380007 0.350681 0.342504 -0.713317 0.313070 -0.745828 0.371065 0.385380 0.387360 -0.734525 0.385277 -0.737746 0.314878 0.426561 -0.792305 0.446088 0.344021 -0.744152 0.317321 0.424415 0.00000 1.2955 2.2851 -0.6650 2.7097 -53.4413 -30.8137 -58.4976 -10.2856 -0.4405 2.7945 -5.8571 16.7705 -10.9134 -10.2856 -0.4405 2.7945 1.7053 -2.4411 -0.4887 -8.9103 30.2951 -7.3613 24.3702 6.0070 -1.6801 22.1625 -1290.8853 -324.5554 -370.6725 -135.7241 -15.9545 -28.8427 -6.1129 -0.7596 -1.6096 -283.6037 -244.1881 -118.8685 63.8888 6.8945 -3.2697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3592666 RMSD=7.193e-10 PG=C01 [X(H14O7)] 0 -1.5139298484 0.7199978282 -1.1204812912 0 -1.1399269795 1.0583671042 -0.2814845549 0 -0.8757863258 0.0316218854 -1.3838079725 0 0.4231248326 -2.2400039179 -1.6355891477 0 -3.1826960121 -1.1470346776 0.1418450796 0 -3.3857236664 -1.8532528217 -0.4837337227 0 -0.6232276956 -1.4630760874 1.3598742277 0 -1.5495220162 -1.5064571185 1.0501155347 0 -2.7051437581 -0.4698223332 -0.3860788706 0 -0.4738405933 -0.5028523083 1.4844410325 0 0.4301152423 -1.3822086095 -1.1934833952 0 0.1209735527 -1.5457348328 -0.27135262 0 2.6883817507 0.1836440459 -1.2774006673 0 2.6383832081 0.6826986475 -2.1020346179 0 1.8955716785 -0.3984195472 -1.2807065366 0 -0.2907544411 1.3194741077 1.3427332757 0 0.6550387177 1.575080945 1.2194716785 0 -0.6394968262 1.8947893233 2.0343536758 0 2.327846138 1.8889835308 0.8398510734 0 2.8926578644 1.568611816 1.5539180246 0 2.497321215 1.2798055462 0.0829459763 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5139,.72,-1.1205;-1.1399,1.0584,-.2815;-.8758,.0316,-1.3838;.4231,-2.24,-1.6356;-3.1827,-1.147,.1418;-3.3857,-1.8533,-.4837;-.6232,-1.4631,1.3599;-1.5495,-1.5065,1.0501;-2.7051,-.4698,-.3861;-.4738,-.5029,1.4844;.4301,-1.3822,-1.1935;.121,-1.5457,-.2714;2.6884,.1836,-1.2774;2.6384,.6827,-2.102;1.8956,-.3984,-1.2807;-.2908,1.3195,1.3427;.655,1.5751,1.2195;-.6395,1.8948,2.0344;2.3278,1.889,.8399;2.8927,1.5686,1.5539;2.4973,1.2798,.0829; 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/ CONF46 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 35 383.4875410804 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) -0.0179059805 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978922 0.000000 0.974900 1.529409 0.000000 3.574791 3.893068 2.628849 0.000000 2.804293 3.035772 3.006440 4.166029 0.000000 3.245101 3.682667 3.265375 3.997959 0.965046 0.000000 3.422181 3.052657 3.134597 3.266691 2.852079 3.344026 0.000000 3.109640 2.918775 2.956956 3.412101 1.902997 2.417560 0.977678 0.000000 1.836848 2.190024 2.143235 3.805376 0.982536 1.544864 2.892971 2.114882 0.000000 3.059864 2.449402 2.945178 3.681960 3.091186 3.765150 0.979726 1.533933 2.911812 0.000000 2.864247 3.041905 1.934042 0.965049 3.858862 3.909764 2.763278 2.994685 3.363659 2.960014 0.000000 2.920184 2.893323 2.172358 1.560271 3.353196 3.526556 1.794873 2.130347 3.026167 2.127021 0.986222 0.000000 4.239307 4.051288 3.568995 3.336729 6.185024 6.455510 4.542429 5.121875 5.505596 4.254256 2.749310 3.254915 0.000000 4.266912 4.210838 3.645427 3.696908 6.501376 6.733484 5.217975 5.680405 5.729406 4.894311 3.156858 3.828141 0.965182 0.000000 3.591828 3.512111 2.806420 2.384423 5.326620 5.535683 3.801383 4.304550 4.687434 3.642947 1.767204 2.341864 0.983543 1.547632 0.000000 2.814775 1.851312 3.071621 4.695733 3.986116 4.793852 2.802395 3.107412 3.466937 1.836974 3.775068 3.314244 4.126798 4.566372 3.822776 0.000000 3.303176 2.396198 3.391571 4.770747 4.826945 5.566160 3.299102 3.792710 4.248558 2.379576 3.823415 3.499611 3.507842 3.970190 3.418262 0.987448 0.000000 3.478182 2.512596 3.900135 5.629757 4.393421 5.284917 3.424974 3.655865 3.964439 2.465468 4.722469 4.210915 4.997050 5.415106 4.761828 0.964856 1.562712 0.000000 4.468632 3.738017 4.319457 5.177287 6.330142 6.957089 4.496172 5.158218 5.691912 3.739762 4.293778 4.231117 2.742430 3.194722 3.148942 2.726591 1.743827 3.198749 0.000000 5.224038 4.459910 5.019337 5.547712 6.802838 7.435002 4.646529 5.426125 6.265316 3.953366 4.724370 4.551154 3.158517 3.770343 3.591447 3.200122 2.262484 3.579571 0.965164 0.000000 4.225134 3.662160 3.884222 4.432236 6.177023 6.689350 4.346466 5.007556 5.508795 3.737628 3.604016 3.708940 1.757446 2.269488 2.244569 3.059739 2.184693 3.745107 0.986268 1.550309 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0543,.0756,1.7051;-.6089,-.6813,1.2726;-.7301,.8414,1.1964;-.424,2.714,-.6232;-3.3702,-.1316,.1373;-3.8117,.7264,.1227;-1.1904,-.2747,-1.6964;-2.0464,-.2264,-1.2265;-2.6448,-.0327,.7926;-.6792,-.9191,-1.1642;-.0958,1.858,-.3218;-.4787,1.1859,-.9337;2.5984,1.4893,.0832;2.7802,1.8004,.9786;1.641,1.6633,-.06;.213,-1.878,.1238;1.1868,-1.722,.0751;.0938,-2.8336,.1832;2.8608,-1.2392,-.0014;3.2263,-1.4565,-.8678;2.8044,-.2547,.0161; 1.6382713 0.8093157 0.6980572 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= 1.85D-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 -535.364763835989 -535.378263218077 -0.013499382088 -535.378326330502 -0.000063112425 -535.378338202643 -0.000011872141 -535.378344828892 -0.000006626249 -535.378344878105 -0.000000049213 -535.378344887924 -0.000000009819 -535.378344888209 -0.000000000284 -535.378344888 8 5.334624150283e+02 -2.032860689572e+03 5.805415998070e+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. PT513.200S Mon Apr 24 20:16:21 2023 -19.12965 -19.12693 -19.12398 -19.12342 -19.12181 -19.11577 -19.11490 -1.02649 -1.01743 -1.01571 -1.00811 -1.00134 -0.99962 -0.99227 -0.54023 -0.53689 -0.53102 -0.52924 -0.52774 -0.52231 -0.51641 -0.43880 -0.42974 -0.40394 -0.39923 -0.39738 -0.38759 -0.37046 -0.33086 -0.32890 -0.32529 -0.32292 -0.32233 -0.31606 -0.31536 0.00644 0.03934 0.04739 0.07151 0.07288 0.08659 0.10500 0.11365 0.12117 0.12701 0.13577 0.14548 0.15368 0.15946 0.16542 0.16840 0.18110 0.18598 0.19282 0.19608 0.20629 0.21449 0.21787 0.22545 0.22969 0.24084 0.24276 0.25111 0.25854 0.26540 0.27493 0.28047 0.28329 0.29078 0.32231 0.33899 0.35266 0.37169 0.38727 0.42115 0.43465 0.46927 0.47844 0.49128 0.49569 0.50842 0.51528 0.52854 0.53174 0.54239 0.55316 0.56203 0.57244 0.57484 0.58288 0.60043 0.60844 0.61787 0.63366 0.63509 0.66428 0.67503 0.68933 0.71860 0.72187 0.75081 0.75766 0.76782 0.78953 0.79894 0.81228 0.81888 0.82541 0.83365 0.84268 0.85467 0.86185 0.86483 0.88161 0.88933 0.89818 0.90601 0.91847 0.93061 0.93953 0.94626 0.95377 0.96150 0.97363 0.99139 0.99603 1.00463 1.02015 1.02871 1.03476 1.03665 1.04922 1.05047 1.06880 1.08140 1.09189 1.10204 1.11477 1.12223 1.12968 1.13556 1.14998 1.17363 1.17837 1.18689 1.20804 1.21984 1.23696 1.26460 1.27338 1.28500 1.28759 1.30569 1.31160 1.32118 1.33212 1.33642 1.37143 1.37474 1.38768 1.40747 1.42669 1.45795 1.46625 1.49746 1.50742 1.53054 1.54342 1.55780 1.57307 1.57960 1.58705 1.60318 1.61504 1.62410 1.63595 1.66504 1.73098 1.75311 1.78691 1.82920 1.84932 1.85986 1.90736 1.97071 2.00762 2.04230 2.06518 2.10260 2.12837 2.19283 2.21925 2.24348 2.24902 2.27863 2.33905 2.67706 2.68416 2.70814 2.72746 2.74217 2.75613 2.77367 2.78129 2.79669 2.83616 2.85580 2.89817 2.92926 2.95585 3.09168 3.10237 3.12620 3.14159 3.15911 3.16470 3.17932 3.20467 3.23342 3.25800 3.26832 3.28302 3.29676 3.30344 3.31692 3.34482 3.37165 3.39903 3.40031 3.41860 3.42486 3.44603 3.46726 3.47058 3.48142 3.48553 3.49757 3.51157 3.51730 3.55109 3.55563 3.56055 3.59093 3.60400 3.61739 3.78147 3.79637 3.82374 3.84966 3.87122 3.92821 3.97261 4.00168 4.02353 4.03662 4.05341 4.07414 4.12001 4.12836 4.13263 4.14429 4.17669 4.20391 4.23436 4.24108 4.25899 4.30075 4.31732 4.33708 4.35636 4.35987 4.38824 4.41044 4.62278 4.63901 4.64739 4.64865 4.65760 4.72363 4.78486 4.83422 4.84402 4.85430 4.86490 4.88022 4.89143 4.91645 5.01195 5.02920 5.04379 5.05375 5.07343 5.12090 5.13728 5.14763 5.17145 5.17381 5.19051 5.21739 5.22088 5.24132 5.26102 5.27389 5.28818 5.29978 5.31179 5.31278 5.33803 5.34460 5.36273 5.36848 5.38063 5.39903 5.40454 5.41798 5.42152 5.43864 5.45626 5.46647 5.48039 5.52094 5.53870 5.57310 5.58054 5.58635 5.59328 5.60182 5.61154 5.61374 5.62002 5.63840 5.68368 5.69529 5.70685 5.72673 5.74523 5.77710 5.78350 5.82784 5.82882 5.87101 5.90787 5.92748 6.92207 6.94882 6.95756 6.96882 6.98137 6.99314 7.00249 7.00674 7.02959 7.04907 7.06893 7.07573 7.09218 7.15081 14.34333 14.35732 14.37502 14.37844 14.38206 14.38810 14.39056 14.39694 14.39906 14.40058 14.40376 14.41531 14.42771 14.43998 14.44634 14.45110 14.46379 14.46651 14.47716 14.50229 14.53060 14.66275 14.66687 14.67392 14.68200 14.68313 14.70724 14.70983 15.05672 15.06106 15.06551 15.07023 15.07347 15.08986 15.09815 50.00092 50.00751 50.01081 50.02701 50.04079 50.05325 50.08288 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 -0.743454 0.385661 0.349339 0.299980 -0.739341 0.282696 -0.797429 0.385421 0.444879 0.415615 -0.725336 0.429932 -0.797690 0.295515 0.492904 -0.760298 0.490256 0.296057 -0.801017 0.296490 0.499821 -0.00000 1.2893 2.1629 -0.6570 2.6023 -52.6306 -30.7582 -57.6024 -9.8978 -0.3547 2.6110 -5.6335 16.2389 -10.6053 -9.8978 -0.3547 2.6110 1.5976 -2.7049 -0.5533 -8.5750 28.7669 -7.5257 23.5307 5.9119 -1.4635 21.5163 -1276.1900 -325.0096 -362.4073 -129.6312 -13.3635 -28.9614 -6.6760 -0.8755 -1.4911 -280.3741 -242.3714 -118.6270 61.5446 6.7414 -3.2041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3783449 RMSD=9.027e-09 Dipole=0.7450959,-0.49567,-0.4973597 Quadrupole=-6.9548322,1.8397368,5.1150953,2.5384817,1.9142846,11.0299296 PG=C01[X(H14O7)] 0 -1.5139298484 0.7199978282 -1.1204812912 0 -1.1399269795 1.0583671042 -0.2814845549 0 -0.8757863258 0.0316218854 -1.3838079725 0 0.4231248326 -2.2400039179 -1.6355891477 0 -3.1826960121 -1.1470346776 0.1418450796 0 -3.3857236664 -1.8532528217 -0.4837337227 0 -0.6232276956 -1.4630760874 1.3598742277 0 -1.5495220162 -1.5064571185 1.0501155347 0 -2.7051437581 -0.4698223332 -0.3860788706 0 -0.4738405933 -0.5028523083 1.4844410325 0 0.4301152423 -1.3822086095 -1.1934833952 0 0.1209735527 -1.5457348328 -0.27135262 0 2.6883817507 0.1836440459 -1.2774006673 0 2.6383832081 0.6826986475 -2.1020346179 0 1.8955716785 -0.3984195472 -1.2807065366 0 -0.2907544411 1.3194741077 1.3427332757 0 0.6550387177 1.575080945 1.2194716785 0 -0.6394968262 1.8947893233 2.0343536758 0 2.327846138 1.8889835308 0.8398510734 0 2.8926578644 1.568611816 1.5539180246 0 2.497321215 1.2798055462 0.0829459763