Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF45 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:-.1952,.6476,-2.0577;.2331,-.1895,-2.3215;.3967,.9907,-1.3619;1.5486,-.5173,.306;-1.5012,-.1747,2.1195;-1.6715,-.3653,1.1672;-1.9886,-.689,-.484;-1.3748,-.1655,-1.047;-.8656,-.8438,2.3897;-2.8657,-.3528,-.6915;1.4817,-1.4937,.3449;.606,-1.6522,.7106;.9614,-1.9056,-2.3344;1.1855,-1.8355,-1.3816;.144,-2.4123,-2.3424;1.4783,1.2513,.0883;.961,1.6222,.8463;2.3033,1.745,.0542;-.0437,2.0939,2.1091;-.6097,2.7737,1.73;-.6133,1.2887,2.1511; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071427/Gau-1203.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071427/" 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/ CONF45 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 16 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9766 0.9758 1.7534 1.8643 1.8278 0.9795 1.7834 0.9861 0.9615 1.712 1.7122 0.9837 0.962 0.9621 1.7847 0.9813 0.9618 0.9899 0.962 1.6812 0.9624 0.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 6 9 6 6 8 4 4 12 2 2 14 3 3 3 4 4 17 17 17 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 13 9 21 21 8 10 10 12 14 14 14 15 15 4 17 18 17 18 18 20 21 21 103.1768 93.0531 99.2143 164.1955 104.5396 105.8139 104.2901 109.6186 108.1071 105.0406 103.9664 99.4319 100.6713 90.9577 98.8018 103.8814 88.7852 110.5954 123.5389 107.3795 118.6512 106.4403 104.6964 98.5038 104.6875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 1 11 16 5 1 11 5 1 11 16 5 3 4 6 8 14 17 21 3 4 6 8 14 17 21 16 16 7 7 13 19 19 16 16 7 7 13 19 19 5 2 4 4 1 6 1 5 2 4 4 1 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.9738 180.7246 177.0186 172.2439 173.0595 175.8955 169.4301 176.5978 180.2202 183.9629 180.182 179.5872 183.407 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 3 8 2 2 3 3 2 2 2 8 8 8 1 1 9 9 21 21 6 6 9 9 4 4 12 12 12 12 12 14 14 14 3 3 4 4 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 2 2 7 7 7 7 16 16 16 16 16 16 13 13 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 6 10 6 10 4 17 18 4 17 18 14 15 8 10 8 10 17 20 17 20 2 15 2 15 3 17 18 3 17 18 20 21 20 21 20 21 61.2012 -39.0042 110.7617 -131.7025 7.178 124.7138 -33.6234 -140.1223 88.2824 59.9193 -46.5797 -178.1749 -28.4234 75.7818 -91.9843 154.1098 18.0025 -95.9035 -43.4971 63.4374 65.6446 172.5792 -26.9995 -125.0653 78.5877 -19.478 -75.3657 35.0274 157.4188 26.7738 137.1669 -100.4417 -45.807 61.1805 -139.1554 -32.168 92.2653 -160.7472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 387.6235513294 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= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00131 0.00212 0.00280 0.00342 0.00597 0.00724 0.00873 0.01126 0.01330 0.01540 0.01592 0.01833 0.02125 0.02227 0.03039 0.03380 0.03570 0.03817 0.04341 0.04544 0.04806 0.05267 0.05420 0.05733 0.05823 0.06168 0.06654 0.06801 0.06967 0.07125 0.07413 0.08041 0.08550 0.08641 0.09129 0.09750 0.10192 0.10885 0.12025 0.12242 0.15877 0.22284 0.47078 0.48232 0.48671 0.49354 0.50019 0.50320 0.50694 0.51200 0.54977 0.55023 0.55120 0.55359 0.55414 0.57028 -1.21159401e-07 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 1.84988 1.84947 3.35794 3.53199 3.46081 1.85539 3.41752 1.86351 1.82413 3.31571 3.32285 1.86382 1.82382 1.82552 3.41750 1.85839 1.82385 1.86627 1.82332 3.29224 1.82398 1.86472 1.80984 1.69183 1.73801 2.87630 1.83903 1.86138 1.90236 1.93980 1.91338 1.83886 1.81920 1.73551 1.82419 1.54883 1.92169 1.83362 1.45124 2.00963 2.15870 1.85476 2.08831 1.86212 1.93382 1.72177 1.83702 3.00738 3.04441 3.18765 3.07106 2.96739 2.96283 3.07923 3.00018 3.10407 3.18265 3.18728 3.07206 3.10152 3.20066 0.76307 -1.01134 1.86896 -2.32140 0.03907 2.13189 -0.68316 -2.48392 1.39804 1.02399 -0.77678 3.10519 -0.01667 1.82616 -1.65342 2.61440 0.38147 -1.63390 -0.70529 1.28147 1.25607 -3.04035 -0.62842 -2.52490 1.22828 -0.66820 -1.27035 0.71404 2.84638 0.58877 2.57315 -1.57769 -0.90363 0.99270 -2.41708 -0.52075 1.62276 -2.76410 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00029 0.00019 0.00085 0.00003 -0.00034 -0.00003 -0.00002 -0.00008 -0.00002 -0.00001 0.00000 0.00001 -0.00011 -0.00001 -0.00001 -0.00004 -0.00001 0.00011 -0.00001 -0.00001 -0.00006 -0.00034 -0.00029 0.00002 0.00008 0.00006 0.00001 -0.00030 0.00010 -0.00006 -0.00007 -0.00025 0.00041 -0.00016 0.00026 0.00005 0.00021 -0.00029 0.00013 0.00006 -0.00014 0.00004 -0.00006 0.00015 0.00002 0.00030 -0.00012 0.00019 0.00019 0.00051 -0.00006 -0.00008 -0.00027 -0.00024 -0.00023 0.00014 -0.00004 -0.00001 0.00008 -0.00119 -0.00078 0.00034 0.00030 0.00050 0.00046 0.00014 -0.00002 0.00011 -0.00026 -0.00042 -0.00029 0.00104 0.00105 -0.00077 -0.00063 -0.00062 -0.00048 0.00029 0.00027 0.00039 0.00038 -0.00046 -0.00080 -0.00048 -0.00082 -0.00016 -0.00042 -0.00039 0.00016 -0.00010 -0.00007 -0.00009 -0.00002 -0.00029 -0.00022 -0.00018 -0.00011 -0.00003 -0.00002 0.00041 0.00043 0.00045 0.00003 -0.00028 -0.00002 -0.00001 0.00015 0.00010 -0.00004 0.00000 -0.00000 0.00011 -0.00002 -0.00001 -0.00003 -0.00001 0.00018 -0.00000 -0.00002 -0.00007 -0.00010 -0.00007 0.00010 0.00004 -0.00006 0.00009 -0.00004 0.00004 -0.00006 -0.00000 -0.00011 -0.00006 0.00005 -0.00011 0.00005 -0.00005 -0.00022 0.00013 0.00000 0.00000 0.00009 -0.00005 -0.00001 0.00002 -0.00007 0.00036 -0.00018 0.00027 -0.00023 0.00005 0.00015 -0.00024 -0.00004 0.00006 0.00001 -0.00018 0.00009 0.00009 0.00011 0.00022 -0.00005 -0.00008 0.00003 0.00000 -0.00006 -0.00002 -0.00012 -0.00021 -0.00017 -0.00027 0.00017 0.00023 0.00003 0.00010 0.00006 0.00014 -0.00023 -0.00025 -0.00016 -0.00018 -0.00014 0.00001 -0.00021 -0.00005 0.00026 0.00005 0.00007 0.00022 0.00001 0.00004 0.00018 0.00019 0.00026 0.00027 0.00019 0.00020 -0.00003 -0.00006 0.00070 0.00062 0.00130 0.00006 -0.00062 -0.00005 -0.00003 0.00007 0.00008 -0.00005 0.00001 0.00000 -0.00000 -0.00003 -0.00003 -0.00008 -0.00002 0.00029 -0.00001 -0.00003 -0.00013 -0.00044 -0.00036 0.00013 0.00012 0.00000 0.00011 -0.00034 0.00013 -0.00012 -0.00007 -0.00035 0.00034 -0.00011 0.00015 0.00010 0.00016 -0.00051 0.00025 0.00006 -0.00014 0.00013 -0.00010 0.00015 0.00003 0.00023 0.00024 0.00001 0.00047 0.00028 -0.00001 0.00007 -0.00051 -0.00028 -0.00017 0.00015 -0.00022 0.00008 0.00017 -0.00108 -0.00056 0.00030 0.00022 0.00054 0.00046 0.00008 -0.00004 -0.00001 -0.00047 -0.00059 -0.00056 0.00121 0.00128 -0.00075 -0.00053 -0.00056 -0.00034 0.00006 0.00003 0.00023 0.00020 -0.00061 -0.00079 -0.00069 -0.00088 0.00010 -0.00037 -0.00032 0.00038 -0.00009 -0.00004 0.00009 0.00017 -0.00003 0.00005 0.00001 0.00009 1.84985 1.84941 3.35864 3.53261 3.46212 1.85545 3.41690 1.86346 1.82410 3.31579 3.32293 1.86376 1.82382 1.82552 3.41750 1.85836 1.82382 1.86619 1.82330 3.29253 1.82396 1.86469 1.80971 1.69139 1.73765 2.87643 1.83915 1.86138 1.90247 1.93945 1.91352 1.83874 1.81913 1.73516 1.82453 1.54873 1.92184 1.83372 1.45140 2.00912 2.15895 1.85482 2.08817 1.86225 1.93372 1.72192 1.83705 3.00761 3.04465 3.18766 3.07153 2.96766 2.96282 3.07930 2.99966 3.10379 3.18248 3.18743 3.07183 3.10159 3.20083 0.76199 -1.01190 1.86926 -2.32118 0.03960 2.13235 -0.68308 -2.48396 1.39804 1.02352 -0.77737 3.10463 -0.01547 1.82744 -1.65417 2.61387 0.38091 -1.63424 -0.70524 1.28149 1.25630 -3.04015 -0.62902 -2.52569 1.22759 -0.66908 -1.27025 0.71367 2.84606 0.58915 2.57306 -1.57773 -0.90354 0.99287 -2.41711 -0.52070 1.62277 -2.76401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000010 0.001577 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.840303e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 16 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9789 0.9787 1.7769 1.869 1.8314 0.9818 1.8085 0.9861 0.9653 1.7546 1.7584 0.9863 0.9651 0.966 1.8085 0.9834 0.9651 0.9876 0.9649 1.7422 0.9652 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 6 9 6 6 8 4 4 12 2 2 14 3 3 3 4 4 17 17 17 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 13 9 21 21 8 10 10 12 14 14 14 15 15 4 17 18 17 18 18 20 21 21 103.6961 96.9348 99.5808 164.8001 105.3689 106.6494 108.9971 111.1422 109.6289 105.359 104.2322 99.4375 104.5183 88.7416 110.1046 105.0587 83.1501 115.1432 123.6845 106.2699 119.6513 106.6915 110.7998 98.65 105.2537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 1 11 16 5 1 11 5 1 11 16 3 4 6 8 14 17 21 3 4 6 8 14 17 16 16 7 7 13 19 19 16 16 7 7 13 19 5 2 4 4 1 6 1 5 2 4 4 1 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4317 182.6388 175.9587 170.0188 169.7577 176.4268 171.8975 177.8501 182.3523 182.6179 176.016 177.7038 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 3 8 2 2 3 3 2 2 2 8 8 8 1 1 9 9 21 21 6 6 9 9 4 4 12 12 12 12 12 14 14 14 3 3 4 4 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 2 2 7 7 7 7 16 16 16 16 16 16 13 13 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 13 13 6 10 6 10 4 17 18 4 17 18 14 15 8 10 8 10 17 20 17 20 2 15 2 15 3 17 18 3 17 18 20 21 20 21 20 43.7207 -57.9457 107.0837 -133.0067 2.2384 122.148 -39.142 -142.3181 80.102 58.6701 -44.506 177.914 -0.9554 104.6311 -94.7341 149.7939 21.8565 -93.6156 -40.4103 73.4226 71.9677 -174.1993 -36.0056 -144.6661 70.3755 -38.285 -72.7855 40.9113 163.0855 33.7339 147.4307 -90.3951 -51.7743 56.8776 -138.4884 -29.8365 92.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0183491749 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:-.1952,.6476,-2.0577;.2331,-.1895,-2.3215;.3967,.9907,-1.3619;1.5486,-.5173,.3061;-1.5012,-.1747,2.1196;-1.6715,-.3652,1.1672;-1.9886,-.689,-.484;-1.3748,-.1655,-1.047;-.8656,-.8438,2.3897;-2.8657,-.3529,-.6915;1.4817,-1.4937,.3449;.606,-1.6522,.7106;.9614,-1.9056,-2.3344;1.1855,-1.8355,-1.3816;.144,-2.4123,-2.3424;1.4783,1.2513,.0883;.961,1.6222,.8463;2.3033,1.745,.0542;-.0437,2.0939,2.1091;-.6097,2.7737,1.73;-.6133,1.2887,2.1511; 0.000000 0.976646 0.000000 0.975762 1.529844 0.000000 3.159915 2.956694 2.526468 0.000000 4.453241 4.767728 4.132919 3.564692 0.000000 3.688533 3.978640 3.537302 3.336676 0.986054 0.000000 2.734831 2.926081 3.046578 3.628352 2.698224 1.712224 0.000000 1.753399 2.051989 2.138794 3.240472 3.169041 2.242835 0.983664 0.000000 4.738460 4.881676 4.362742 3.205669 0.961549 1.540434 3.089158 3.539743 0.000000 3.162130 3.505189 3.591354 4.528543 3.129779 2.209275 0.961960 1.544044 3.706051 0.000000 3.629004 3.220189 3.203551 0.979476 3.713060 3.448524 3.657516 3.443998 3.180173 4.612528 0.000000 3.687093 3.387101 3.365130 1.529708 2.933956 2.655492 3.014418 3.036938 2.374504 3.963186 0.962149 0.000000 2.816609 1.864295 3.106943 3.040407 5.375667 4.643907 3.688704 3.184874 5.175140 4.444868 2.760207 3.076145 0.000000 2.920468 2.121239 2.934233 2.171999 4.715352 4.101274 3.492136 3.075079 4.406032 4.368831 1.784731 2.178750 0.981277 0.000000 3.091827 2.224703 3.550456 3.546612 5.255735 4.450167 3.312339 3.005531 5.086487 4.003156 3.139256 3.180026 0.961764 1.529946 0.000000 2.787507 3.071409 1.827810 1.783358 3.877762 3.701150 4.013900 3.381802 3.896152 4.695909 2.757004 3.094904 4.012804 3.431390 4.594666 0.000000 3.274114 3.721201 2.365080 2.283585 3.303409 3.314054 3.976332 3.498081 3.435101 4.572646 3.198721 3.296387 4.749999 4.119432 5.207037 0.989861 0.000000 3.450591 3.697541 2.491864 2.398132 4.735512 4.635808 4.963246 4.288490 4.711522 5.628068 3.353920 3.853880 4.564292 4.016283 5.262089 0.962016 1.563429 0.000000 4.413300 4.992131 3.668708 3.550310 2.696508 3.095878 4.272157 4.103406 3.063419 4.668382 4.279075 4.051044 6.062275 5.397792 6.337020 2.666510 1.681233 3.138918 0.000000 4.363338 5.089772 3.708377 4.185230 3.104791 3.361120 4.335114 4.115341 3.686057 4.552856 4.950069 4.701611 6.394012 5.843724 6.636832 3.061458 2.138613 3.514521 0.962377 0.000000 4.277806 4.785988 3.667458 3.367381 1.711992 2.196199 3.570167 3.594733 2.160588 3.980962 3.923408 3.494300 5.727349 5.047364 5.870485 2.937915 2.071722 3.620998 0.987225 1.543555 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:-1.2441,-.1915,-1.7503;-2.0058,-.2077,-1.1392;-.6351,-.8488,-1.3642;-.3552,-1.1403,1.1297;2.0184,1.4946,.7684;1.1831,1.6978,.2855;-.2566,2.0665,-.5649;-.5791,1.2633,-1.0321;1.7315,1.2371,1.6493;-.0395,2.6914,-1.2633;-.8287,-.641,1.8267;-.4101,.2253,1.8169;-3.1029,-.0883,.3633;-2.3441,-.2855,.9534;-3.1874,.8687,.4081;.4278,-1.8792,-.292;1.3632,-1.5564,-.3155;.4693,-2.8386,-.3491;2.8772,-.8254,-.3046;3.0649,-.6388,-1.2299;2.6158,.0461,.0784; 1.4692156 0.8818252 0.7883291 -19.12630 -19.12359 -19.12343 -19.12334 -19.12243 -19.12097 -19.11421 -1.02947 -1.02061 -1.01877 -1.01094 -1.00712 -0.99888 -0.99476 -0.54055 -0.53505 -0.53255 -0.53077 -0.52915 -0.52672 -0.52183 -0.43638 -0.43000 -0.40961 -0.40227 -0.39858 -0.38638 -0.37531 -0.32947 -0.32666 -0.32492 -0.32376 -0.32002 -0.31907 -0.31472 0.00361 0.04357 0.05091 0.05851 0.07841 0.09731 0.10548 0.11615 0.11798 0.13361 0.14456 0.14730 0.15444 0.15695 0.16304 0.16805 0.18368 0.18820 0.19557 0.20068 0.21322 0.22187 0.22508 0.22958 0.24095 0.25013 0.25388 0.25552 0.27312 0.27383 0.28113 0.28442 0.29570 0.30320 0.31158 0.33042 0.37205 0.39746 0.40669 0.43532 0.45679 0.48904 0.49864 0.51893 0.53149 0.54009 0.54600 0.55929 0.57277 0.57978 0.59401 0.61638 0.63377 0.64497 0.66527 0.67851 0.89331 0.93754 0.95055 0.96060 0.96808 0.97712 0.98982 1.01317 1.01410 1.02358 1.03544 1.04813 1.06430 1.07101 1.08252 1.08823 1.10029 1.10725 1.11340 1.13035 1.13636 1.20816 1.23666 1.24687 1.25663 1.27101 1.28236 1.30431 1.32001 1.32644 1.34597 1.35933 1.37721 1.41397 1.41630 1.42732 1.44346 1.45602 1.46389 1.48782 1.52231 1.54822 1.58263 1.59468 1.61121 1.61896 1.63954 1.65274 1.68634 1.70055 1.73428 1.74568 1.76240 1.79473 1.82023 1.84181 2.01695 2.02939 2.04005 2.04935 2.06525 2.08552 2.22707 2.30293 2.30916 2.34074 2.34763 2.39297 2.42530 2.46811 2.57228 2.59501 2.60043 2.62005 2.64826 2.67059 2.71186 2.72417 2.73221 2.73991 2.77039 2.79570 2.81184 2.86783 3.07160 3.08176 3.08959 3.10614 3.10932 3.12154 3.12459 3.13798 3.14348 3.14843 3.16376 3.17676 3.18723 3.20084 3.29424 3.30524 3.32660 3.33064 3.34223 3.34825 3.37769 3.66170 3.69728 3.70602 3.73109 3.73834 3.75813 3.76392 3.88822 3.90753 3.91271 3.93086 3.93721 3.94657 3.95483 4.99379 5.00287 5.01600 5.01960 5.02449 5.03979 5.06763 5.35059 5.39747 5.40447 5.41295 5.43589 5.45830 5.48410 5.66420 5.66819 5.67740 5.67890 5.68553 5.70308 5.72875 49.87378 49.88544 49.90737 49.90973 49.93552 49.94154 49.97415 1-A. 2.7722 1.2380 -0.8929 3.1647 -65.3066 -40.2478 -50.9061 -7.7717 -5.6019 1.5689 -13.1531 11.9057 1.2474 -7.7717 -5.6019 1.5689 8.1932 -23.4455 4.8549 -8.1414 19.2538 -18.2293 30.2605 19.8832 -19.4449 -2.1052 -1296.6585 -388.6971 -419.5106 -71.3185 -46.3981 -28.1860 -30.0917 -13.1010 18.3174 -289.3337 -221.3461 -127.1027 12.5313 -13.7421 -13.4169 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:-.2009,.5636,-2.0865;.2413,-.2647,-2.3634;.3949,.926,-1.3999;1.3908,-.4943,.2811;-1.4731,-.1635,2.1902;-1.6532,-.367,1.2423;-2.0549,-.6575,-.4448;-1.4299,-.187,-1.0454;-.91,-.8822,2.5036;-2.9244,-.2868,-.6395;1.2793,-1.468,.3394;.3721,-1.585,.6503;1.1465,-1.8994,-2.4044;1.2091,-1.8646,-1.4236;.5281,-2.6165,-2.5909;1.4629,1.2967,.0409;.9991,1.6986,.8147;2.3198,1.7351,-.0268;.0133,2.1372,2.1825;-.5828,2.862,1.957;-.5575,1.333,2.218; 0.000000 0.978913 0.000000 0.978697 1.539416 0.000000 3.042711 2.892662 2.415474 0.000000 4.520754 4.866681 4.191072 3.457732 0.000000 3.749082 4.074342 3.584326 3.194684 0.986128 0.000000 2.761053 3.017900 3.069402 3.525107 2.743306 1.758375 0.000000 1.776944 2.129753 2.166629 3.132127 3.235991 2.305577 0.986289 0.000000 4.864356 5.039282 4.495482 3.222369 0.965286 1.552029 3.170844 3.653629 0.000000 3.199136 3.604728 3.614860 4.417230 3.182597 2.272335 0.965123 1.551926 3.780423 0.000000 3.493351 3.135410 3.088442 0.981830 3.564047 3.259874 3.519757 3.301258 3.133623 4.474925 0.000000 3.526253 3.292782 3.241667 1.537385 2.792252 2.436375 2.819545 2.841980 2.360615 3.770444 0.966021 0.000000 2.825398 1.869049 3.091408 3.040713 5.566496 4.846110 3.953652 3.378887 5.417771 4.721023 2.780726 3.166945 0.000000 2.885106 2.092779 2.907067 2.194729 4.811180 4.188387 3.615108 3.149877 4.569305 4.493413 1.808465 2.253810 0.983420 0.000000 3.301335 2.380119 3.739739 3.673778 5.734184 4.950916 3.887841 3.482045 5.570444 4.599513 3.235806 3.404958 0.965141 1.546545 0.000000 2.798548 3.116317 1.831383 1.808476 3.920685 3.731127 4.053389 3.427807 4.055017 4.713756 2.786863 3.140895 4.036720 3.493353 4.807715 0.000000 3.338447 3.811714 2.422029 2.290562 3.386867 3.388778 4.057598 3.593774 3.627283 4.631457 3.214256 3.346864 4.830085 4.213124 5.517243 0.987588 0.000000 3.459584 3.712042 2.498995 2.434757 4.785980 4.670523 5.003696 4.334960 4.866690 5.653778 3.387751 3.908282 4.498824 4.017826 5.359266 0.964860 1.566415 0.000000 4.554860 5.146519 3.800824 3.526696 2.739046 3.151493 4.357777 4.231316 3.173644 4.740203 4.242286 4.041133 6.214350 5.518027 6.756356 2.719248 1.742179 3.219123 0.000000 4.666769 5.396453 3.996618 4.238952 3.162379 3.476033 4.508042 4.362164 3.798004 4.705293 4.983281 4.732341 6.684591 6.081189 7.206393 3.210404 2.271798 3.691964 0.965206 0.000000 4.387260 4.917350 3.763238 3.299525 1.754601 2.245564 3.646193 3.704236 2.261209 4.048619 3.840420 3.440468 5.892301 5.158249 6.316909 2.970408 2.127440 3.671490 0.986765 1.551285 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:-1.3404,-.2344,-1.6773;-2.1047,-.2117,-1.0662;-.7384,-.8905,-1.2711;-.3411,-.9303,1.1111;2.1055,1.4776,.6959;1.2682,1.6803,.2161;-.1649,2.0746,-.7235;-.5694,1.2637,-1.1125;1.8516,1.3752,1.6216;.0828,2.6237,-1.4775;-.7682,-.338,1.7673;-.3486,.5199,1.6215;-3.207,-.1653,.4425;-2.4007,-.1796,1.0053;-3.5766,.719,.5563;.3688,-1.9131,-.2308;1.3257,-1.6724,-.2738;.3269,-2.8763,-.1909;2.918,-.9665,-.2361;3.2554,-.8338,-1.1306;2.6736,-.0662,.0855; 1.4883736 0.8521800 0.7547145 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= 2.77D-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 1.09068676e+00 4.87051671e-01 -3.51293695e-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 -0.001658449 0.001271616 -0.001301884 0.000951489 -0.002159227 -0.001362130 0.002083898 0.001416133 0.002243984 0.000276215 0.003217216 -0.000390694 -0.001554021 0.001584931 0.001518831 -0.000590218 -0.000282514 -0.001880652 0.000140293 -0.002401539 0.001527291 0.001415583 0.001239772 -0.001932624 0.002316278 -0.002980192 0.002003664 -0.003379203 0.000738417 -0.000670557 0.002696755 -0.002090497 -0.000669808 -0.003398378 -0.001235248 0.002129556 0.001747190 0.001213981 -0.002215792 0.001226493 0.000378283 0.002250411 -0.003083420 -0.002568143 -0.001258527 -0.000535398 -0.001581398 -0.001825698 0.000147021 0.000534752 0.000789475 0.002521334 0.001396425 -0.000287696 0.001347328 0.000688445 0.001552294 -0.001703132 0.003012408 -0.000452075 -0.000967660 -0.001393621 0.000232633 0.003398378 0.001743497 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.358990933712 -535.358993008961 -0.000002075249 -535.358993017310 -0.000000008349 -535.358993031279 -0.000000013969 -535.358993031850 -0.000000000571 -535.358993031872 -0.000000000021 -535.358993031892 -0.000000000020 -535.358993032 7 5.335044960238e+02 -2.033742190458e+03 5.807260042808e+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) PT6619.500S Mon Apr 24 15:52:54 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 -0.760293 0.374084 0.388171 0.402299 -0.716654 0.423621 -0.758479 0.421226 0.297786 0.326260 -0.676981 0.297523 -0.716213 0.401385 0.306521 -0.809615 0.456242 0.343345 -0.754125 0.317157 0.436739 -0.00000 -19.12891 -19.12377 -19.12374 -19.12347 -19.12342 -19.12202 -19.11425 -1.02685 -1.01777 -1.01624 -1.00966 -1.00586 -0.99886 -0.99390 -0.54184 -0.53405 -0.53227 -0.53055 -0.52924 -0.52734 -0.51986 -0.43639 -0.42733 -0.40675 -0.40033 -0.39581 -0.38443 -0.37305 -0.33028 -0.32708 -0.32481 -0.32405 -0.32078 -0.31866 -0.31489 0.00406 0.04312 0.04939 0.05965 0.07516 0.09656 0.10881 0.11595 0.11811 0.12922 0.14170 0.14775 0.15666 0.15883 0.15973 0.16610 0.17982 0.18715 0.19268 0.19945 0.20637 0.21930 0.22283 0.22961 0.24256 0.24794 0.25247 0.25640 0.26335 0.27013 0.27694 0.28212 0.28967 0.29713 0.30300 0.32885 0.35699 0.38517 0.40378 0.41776 0.45148 0.49658 0.49977 0.51057 0.51988 0.53945 0.54659 0.55372 0.56635 0.57753 0.58634 0.60700 0.63477 0.64402 0.65909 0.66383 0.90060 0.94312 0.95762 0.96669 0.97382 0.97940 0.99554 1.01327 1.01895 1.02774 1.03487 1.05185 1.06906 1.07356 1.07497 1.08326 1.09252 1.10269 1.10473 1.12746 1.14235 1.21338 1.24144 1.25175 1.26138 1.26924 1.28492 1.30144 1.30965 1.31903 1.32549 1.34793 1.35900 1.39495 1.40397 1.41202 1.42745 1.43997 1.46114 1.48073 1.51216 1.56176 1.57808 1.58719 1.60341 1.61648 1.64501 1.66189 1.68471 1.70011 1.72777 1.74183 1.77703 1.78860 1.81223 1.84195 2.01899 2.02888 2.03461 2.04480 2.05423 2.09307 2.19861 2.28191 2.28562 2.31593 2.34884 2.36997 2.39170 2.44411 2.56029 2.56368 2.57379 2.58787 2.60154 2.65252 2.69036 2.70945 2.72703 2.73411 2.75735 2.78109 2.79495 2.84535 3.06897 3.07930 3.08142 3.09907 3.10499 3.11388 3.12143 3.13280 3.14316 3.14612 3.15125 3.16718 3.17200 3.18482 3.28949 3.30269 3.31231 3.32020 3.33415 3.33992 3.37240 3.67212 3.70315 3.70709 3.72551 3.73241 3.73874 3.74692 3.88409 3.90540 3.90685 3.91655 3.92709 3.93478 3.94455 4.99257 5.00205 5.00919 5.01355 5.01665 5.02677 5.05833 5.33775 5.38122 5.39241 5.39842 5.42721 5.45778 5.46696 5.64733 5.65369 5.66385 5.67195 5.67839 5.69423 5.73070 49.86704 49.87024 49.89694 49.90579 49.92327 49.93111 49.96325 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 -0.758982 0.376856 0.387489 0.399001 -0.719781 0.418030 -0.757402 0.418583 0.303093 0.328222 -0.673019 0.299698 -0.719383 0.391999 0.312939 -0.795021 0.442524 0.343951 -0.748961 0.320010 0.430154 0.00000 8.96970020e-01 4.71619919e-01 -2.71642613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2799 1.1987 -0.6904 2.6667 -59.2686 -40.1587 -50.6425 -7.8180 -6.8633 1.5537 -9.2453 9.8646 -0.6193 -7.8180 -6.8633 1.5537 -4.2571 -27.7744 1.0221 -6.7025 24.5692 -15.4371 29.6744 21.3668 -13.2334 0.3091 -1223.3360 -402.3340 -399.1370 -108.9178 -76.1081 -16.1778 -30.3795 -12.3065 5.9562 -305.5267 -224.1279 -113.2880 29.1390 -14.9698 -8.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.358993 1.228E-9 2.131E-5 2.6742006,7.3140895,-9.9882902,4.4472588,3.4212115,0.3012006 C01 [X(H14O7)] -0.7493595 0.4119347 0.6078983 0.000012928 0.000008557 -0.000045296 -0.000029629 0.000016008 0.000037342 -0.000028551 -0.000029512 -0.000019399 -0.000002565 0.000033735 -0.000013752 0.000016455 -0.000040567 -0.000013694 0.000008678 0.000029738 0.000026423 0.000004753 -0.000009441 0.000004497 -0.000021067 -0.000026227 0.000024640 -0.000011972 0.000025901 0.000008738 0.000004157 -0.000003563 -0.000003303 0.000004937 -0.000019737 0.000019583 0.000005579 0.000007865 0.000002060 -0.000005556 -0.000041113 0.000032571 0.000007534 -0.000008987 -0.000012536 0.000014004 0.000005653 0.000004587 0.000046172 0.000036675 0.000035542 -0.000015430 -0.000018740 -0.000040521 -0.000010514 -0.000012829 -0.000014892 -0.000016743 0.000011726 -0.000000220 0.000003405 0.000003443 -0.000014558 0.000013425 0.000031413 -0.000017811 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:-.2009,.5636,-2.0865;.2413,-.2647,-2.3634;.3949,.926,-1.3999;1.3908,-.4943,.2811;-1.4731,-.1635,2.1902;-1.6532,-.367,1.2423;-2.0549,-.6575,-.4448;-1.4299,-.187,-1.0454;-.91,-.8822,2.5036;-2.9244,-.2868,-.6395;1.2793,-1.468,.3394;.3721,-1.585,.6503;1.1465,-1.8994,-2.4044;1.2091,-1.8646,-1.4236;.5281,-2.6165,-2.5909;1.4629,1.2967,.0409;.9991,1.6985,.8147;2.3198,1.7351,-.0268;.0133,2.1372,2.1825;-.5828,2.862,1.957;-.5575,1.333,2.218; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF45 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:-.2009,.5636,-2.0865;.2413,-.2647,-2.3634;.3949,.926,-1.3999;1.3908,-.4943,.2811;-1.4731,-.1635,2.1902;-1.6532,-.367,1.2423;-2.0549,-.6575,-.4448;-1.4299,-.187,-1.0454;-.91,-.8822,2.5036;-2.9244,-.2868,-.6395;1.2793,-1.468,.3394;.3721,-1.585,.6503;1.1465,-1.8994,-2.4044;1.2091,-1.8646,-1.4236;.5281,-2.6165,-2.5909;1.4629,1.2967,.0409;.9991,1.6986,.8147;2.3198,1.7351,-.0268;.0133,2.1372,2.1825;-.5828,2.862,1.957;-.5575,1.333,2.218; Optimization 7H2O-solo/ CONF45 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/CONF45/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 16 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9789 0.9787 1.7769 1.869 1.8314 0.9818 1.8085 0.9861 0.9653 1.7546 1.7584 0.9863 0.9651 0.966 1.8085 0.9834 0.9651 0.9876 0.9649 1.7422 0.9652 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 6 9 6 6 8 4 4 12 2 2 14 3 3 3 4 4 17 17 17 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 13 9 21 21 8 10 10 12 14 14 14 15 15 4 17 18 17 18 18 20 21 21 103.6961 96.9348 99.5808 164.8001 105.3689 106.6494 108.9971 111.1422 109.6289 105.359 104.2322 99.4375 104.5183 88.7416 110.1046 105.0587 83.1501 115.1432 123.6845 106.2699 119.6513 106.6915 110.7998 98.65 105.2537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 5 1 11 16 5 1 11 5 1 11 16 5 3 4 6 8 14 17 21 3 4 6 8 14 17 21 16 16 7 7 13 19 19 16 16 7 7 13 19 19 5 2 4 4 1 6 1 5 2 4 4 1 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.3102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4317 182.6388 175.9587 170.0188 169.7577 176.4268 171.8975 177.8501 182.3523 182.6179 176.016 177.7038 183.3845 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 3 8 2 2 3 3 2 2 2 8 8 8 1 1 9 9 21 21 6 6 9 9 4 4 12 12 12 12 12 14 14 14 3 3 4 4 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 2 2 7 7 7 7 16 16 16 16 16 16 13 13 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 6 10 6 10 4 17 18 4 17 18 14 15 8 10 8 10 17 20 17 20 2 15 2 15 3 17 18 3 17 18 20 21 20 21 20 21 43.7207 -57.9457 107.0837 -133.0067 2.2384 122.148 -39.142 -142.3181 80.102 58.6701 -44.506 177.914 -0.9554 104.6311 -94.7341 149.7939 21.8565 -93.6156 -40.4103 73.4226 71.9677 -174.1993 -36.0056 -144.6661 70.3755 -38.285 -72.7855 40.9113 163.0855 33.7339 147.4307 -90.3951 -51.7743 56.8776 -138.4884 -29.8365 92.9771 -158.371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00026 0.00059 0.00094 0.00114 0.00149 0.00212 0.00268 0.00312 0.00392 0.00439 0.00450 0.00601 0.00712 0.00825 0.00866 0.00926 0.00982 0.01022 0.01076 0.01209 0.01280 0.01311 0.01445 0.01468 0.01600 0.01639 0.01761 0.01888 0.01915 0.02000 0.02030 0.02106 0.02130 0.02177 0.02843 0.04741 0.05293 0.05791 0.06598 0.06635 0.06875 0.08337 0.18429 0.42737 0.42888 0.43747 0.44809 0.45326 0.45464 0.45962 0.46993 0.52629 0.52634 0.52646 0.52706 0.52821 0.53232 Angle between quadratic step and forces= 70.18 degrees. 1 2 3 0.00132471 0.00000244 0.00000000 0.00000180 0.00000036 0.00000036 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 1.84988 1.84947 3.35794 3.53199 3.46081 1.85539 3.41752 1.86351 1.82413 3.31571 3.32285 1.86382 1.82382 1.82552 3.41750 1.85839 1.82385 1.86627 1.82332 3.29224 1.82398 1.86472 1.80984 1.69183 1.73801 2.87630 1.83903 1.86138 1.90236 1.93980 1.91338 1.83886 1.81920 1.73551 1.82419 1.54883 1.92169 1.83362 1.45124 2.00963 2.15870 1.85476 2.08831 1.86212 1.93382 1.72177 1.83702 3.00738 3.04441 3.18765 3.07106 2.96739 2.96283 3.07923 3.00018 3.10407 3.18265 3.18728 3.07206 3.10152 3.20066 0.76307 -1.01134 1.86896 -2.32140 0.03907 2.13189 -0.68316 -2.48392 1.39804 1.02399 -0.77678 3.10519 -0.01667 1.82616 -1.65342 2.61440 0.38147 -1.63390 -0.70529 1.28147 1.25607 -3.04035 -0.62842 -2.52490 1.22828 -0.66820 -1.27035 0.71404 2.84638 0.58877 2.57315 -1.57769 -0.90363 0.99270 -2.41708 -0.52075 1.62276 -2.76410 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -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 -0.00009 -0.00012 0.00215 0.00130 0.00241 0.00011 -0.00104 -0.00010 -0.00005 0.00082 0.00032 -0.00019 0.00001 -0.00000 0.00042 -0.00007 -0.00005 -0.00009 -0.00004 0.00041 -0.00001 -0.00010 -0.00031 -0.00159 -0.00021 0.00065 0.00010 -0.00087 0.00083 -0.00054 0.00043 -0.00018 -0.00002 -0.00048 -0.00025 0.00036 -0.00006 0.00016 0.00017 -0.00248 0.00198 0.00018 -0.00025 0.00014 -0.00024 -0.00006 0.00002 0.00034 0.00076 -0.00017 0.00043 -0.00054 0.00063 0.00028 -0.00080 0.00015 -0.00052 -0.00001 -0.00028 0.00019 0.00001 -0.00427 -0.00356 0.00076 0.00085 0.00137 0.00147 0.00037 -0.00002 0.00044 -0.00137 -0.00175 -0.00130 0.00440 0.00470 -0.00091 -0.00075 -0.00039 -0.00023 -0.00172 -0.00196 -0.00162 -0.00185 -0.00088 -0.00082 -0.00116 -0.00110 0.00121 -0.00127 -0.00133 0.00096 -0.00152 -0.00159 0.00207 0.00209 0.00205 0.00207 0.00221 0.00223 -0.00009 -0.00012 0.00215 0.00130 0.00241 0.00011 -0.00104 -0.00010 -0.00005 0.00082 0.00032 -0.00019 0.00001 -0.00000 0.00042 -0.00007 -0.00005 -0.00009 -0.00004 0.00041 -0.00001 -0.00010 -0.00031 -0.00159 -0.00021 0.00065 0.00010 -0.00087 0.00083 -0.00054 0.00043 -0.00018 -0.00003 -0.00048 -0.00025 0.00036 -0.00006 0.00016 0.00017 -0.00248 0.00198 0.00018 -0.00025 0.00014 -0.00024 -0.00006 0.00002 0.00034 0.00076 -0.00017 0.00044 -0.00054 0.00063 0.00028 -0.00080 0.00015 -0.00052 -0.00001 -0.00028 0.00019 0.00001 -0.00427 -0.00356 0.00076 0.00085 0.00138 0.00147 0.00037 -0.00002 0.00044 -0.00137 -0.00175 -0.00130 0.00440 0.00470 -0.00091 -0.00075 -0.00039 -0.00023 -0.00172 -0.00196 -0.00162 -0.00185 -0.00088 -0.00082 -0.00116 -0.00110 0.00121 -0.00127 -0.00133 0.00096 -0.00152 -0.00159 0.00207 0.00209 0.00205 0.00207 0.00221 0.00223 1.84978 1.84935 3.36008 3.53329 3.46323 1.85550 3.41648 1.86341 1.82408 3.31654 3.32317 1.86363 1.82383 1.82551 3.41792 1.85832 1.82381 1.86618 1.82328 3.29265 1.82396 1.86462 1.80953 1.69024 1.73780 2.87695 1.83913 1.86051 1.90319 1.93925 1.91382 1.83868 1.81917 1.73503 1.82394 1.54920 1.92163 1.83378 1.45142 2.00714 2.16068 1.85494 2.08806 1.86226 1.93358 1.72171 1.83704 3.00772 3.04517 3.18748 3.07149 2.96685 2.96346 3.07951 2.99938 3.10422 3.18213 3.18728 3.07177 3.10170 3.20068 0.75880 -1.01490 1.86972 -2.32055 0.04044 2.13335 -0.68278 -2.48394 1.39848 1.02262 -0.77853 3.10389 -0.01228 1.83086 -1.65433 2.61364 0.38108 -1.63414 -0.70702 1.27951 1.25446 -3.04220 -0.62930 -2.52572 1.22712 -0.66930 -1.26913 0.71277 2.84505 0.58973 2.57163 -1.57928 -0.90156 0.99479 -2.41503 -0.51868 1.62496 -2.76187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000010 0.005965 0.001327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.126828e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.1622788556 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) -0.0179663287 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978913 0.000000 0.978697 1.539416 0.000000 3.042711 2.892662 2.415474 0.000000 4.520754 4.866681 4.191072 3.457732 0.000000 3.749082 4.074342 3.584326 3.194684 0.986128 0.000000 2.761053 3.017900 3.069402 3.525107 2.743306 1.758375 0.000000 1.776944 2.129753 2.166629 3.132127 3.235991 2.305577 0.986289 0.000000 4.864356 5.039282 4.495482 3.222369 0.965286 1.552029 3.170844 3.653629 0.000000 3.199136 3.604728 3.614860 4.417230 3.182597 2.272335 0.965123 1.551926 3.780423 0.000000 3.493351 3.135410 3.088442 0.981830 3.564047 3.259874 3.519757 3.301258 3.133623 4.474925 0.000000 3.526253 3.292782 3.241667 1.537385 2.792252 2.436375 2.819545 2.841980 2.360615 3.770444 0.966021 0.000000 2.825398 1.869049 3.091408 3.040713 5.566496 4.846110 3.953652 3.378887 5.417771 4.721023 2.780726 3.166945 0.000000 2.885106 2.092779 2.907067 2.194729 4.811180 4.188387 3.615108 3.149877 4.569305 4.493413 1.808465 2.253810 0.983420 0.000000 3.301335 2.380119 3.739739 3.673778 5.734184 4.950916 3.887841 3.482045 5.570444 4.599513 3.235806 3.404958 0.965141 1.546545 0.000000 2.798548 3.116317 1.831383 1.808476 3.920685 3.731127 4.053389 3.427807 4.055017 4.713756 2.786863 3.140895 4.036720 3.493353 4.807715 0.000000 3.338447 3.811714 2.422029 2.290562 3.386867 3.388778 4.057598 3.593774 3.627283 4.631457 3.214256 3.346864 4.830085 4.213124 5.517243 0.987588 0.000000 3.459584 3.712042 2.498995 2.434757 4.785980 4.670523 5.003696 4.334960 4.866690 5.653778 3.387751 3.908282 4.498824 4.017826 5.359266 0.964860 1.566415 0.000000 4.554860 5.146519 3.800824 3.526696 2.739046 3.151493 4.357777 4.231316 3.173644 4.740203 4.242286 4.041133 6.214350 5.518027 6.756356 2.719248 1.742179 3.219123 0.000000 4.666769 5.396453 3.996618 4.238952 3.162379 3.476033 4.508042 4.362164 3.798004 4.705293 4.983281 4.732341 6.684591 6.081189 7.206393 3.210404 2.271798 3.691964 0.965206 0.000000 4.387260 4.917350 3.763238 3.299525 1.754601 2.245564 3.646193 3.704236 2.261209 4.048619 3.840420 3.440468 5.892301 5.158249 6.316909 2.970408 2.127440 3.671490 0.986765 1.551285 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:-1.3404,-.2344,-1.6773;-2.1047,-.2117,-1.0662;-.7384,-.8905,-1.2711;-.3411,-.9303,1.1111;2.1055,1.4776,.6959;1.2682,1.6803,.2161;-.1649,2.0746,-.7235;-.5694,1.2637,-1.1125;1.8516,1.3752,1.6216;.0828,2.6237,-1.4775;-.7682,-.338,1.7673;-.3486,.5199,1.6215;-3.207,-.1653,.4425;-2.4007,-.1796,1.0053;-3.5766,.719,.5563;.3688,-1.9131,-.2308;1.3257,-1.6724,-.2738;.3269,-2.8763,-.1909;2.918,-.9665,-.2361;3.2554,-.8338,-1.1306;2.6736,-.0662,.0855; 1.4883736 0.8521800 0.7547145 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= 2.77D-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 -535.358993031889 -535.358993032 1 5.335045005765e+02 -2.033742191568e+03 5.807260008379e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.05D+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= 1.19D+00 1.68D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.11D-02 1.51D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.38D-05 5.48D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.80D-08 2.00D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.71D-11 6.84D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.92D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.862 -1.220 75.413 0.469 1.553 72.722 72.358 -1.093 70.914 -0.213 0.969 67.915 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1945.800S Mon Apr 24 15:56:59 2023 -19.12891 -19.12377 -19.12374 -19.12347 -19.12342 -19.12202 -19.11425 -1.02685 -1.01777 -1.01624 -1.00966 -1.00586 -0.99886 -0.99390 -0.54184 -0.53405 -0.53227 -0.53055 -0.52924 -0.52734 -0.51986 -0.43639 -0.42733 -0.40675 -0.40033 -0.39581 -0.38443 -0.37305 -0.33028 -0.32708 -0.32481 -0.32405 -0.32078 -0.31866 -0.31489 0.00406 0.04312 0.04939 0.05965 0.07516 0.09656 0.10881 0.11595 0.11811 0.12922 0.14170 0.14775 0.15666 0.15883 0.15973 0.16610 0.17982 0.18715 0.19268 0.19945 0.20637 0.21930 0.22283 0.22961 0.24256 0.24794 0.25247 0.25640 0.26335 0.27013 0.27694 0.28212 0.28967 0.29713 0.30300 0.32885 0.35699 0.38517 0.40378 0.41776 0.45148 0.49658 0.49977 0.51057 0.51988 0.53945 0.54659 0.55372 0.56635 0.57753 0.58634 0.60700 0.63477 0.64402 0.65909 0.66383 0.90060 0.94312 0.95762 0.96669 0.97382 0.97940 0.99554 1.01327 1.01895 1.02774 1.03487 1.05185 1.06906 1.07356 1.07497 1.08326 1.09252 1.10269 1.10473 1.12746 1.14235 1.21338 1.24144 1.25175 1.26138 1.26924 1.28492 1.30144 1.30965 1.31903 1.32549 1.34793 1.35900 1.39495 1.40397 1.41202 1.42745 1.43997 1.46114 1.48073 1.51216 1.56176 1.57808 1.58719 1.60341 1.61648 1.64501 1.66189 1.68471 1.70011 1.72777 1.74183 1.77703 1.78860 1.81223 1.84195 2.01899 2.02888 2.03461 2.04480 2.05423 2.09307 2.19861 2.28191 2.28562 2.31593 2.34884 2.36997 2.39170 2.44411 2.56029 2.56368 2.57379 2.58787 2.60154 2.65252 2.69036 2.70945 2.72703 2.73411 2.75735 2.78109 2.79495 2.84535 3.06897 3.07930 3.08142 3.09907 3.10499 3.11388 3.12143 3.13280 3.14316 3.14612 3.15125 3.16718 3.17200 3.18482 3.28949 3.30269 3.31231 3.32020 3.33415 3.33992 3.37240 3.67212 3.70315 3.70709 3.72551 3.73241 3.73874 3.74692 3.88409 3.90540 3.90685 3.91655 3.92709 3.93478 3.94455 4.99257 5.00205 5.00919 5.01355 5.01665 5.02677 5.05833 5.33775 5.38122 5.39241 5.39842 5.42721 5.45778 5.46696 5.64733 5.65369 5.66385 5.67195 5.67839 5.69423 5.73070 49.86704 49.87024 49.89694 49.90579 49.92327 49.93111 49.96325 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 -0.758982 0.376856 0.387489 0.399001 -0.719781 0.418030 -0.757402 0.418583 0.303093 0.328222 -0.673019 0.299698 -0.719383 0.391999 0.312939 -0.795021 0.442524 0.343951 -0.748961 0.320010 0.430154 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 0.005363 0.001342 -0.010598 0.025680 -0.014445 -0.008546 0.001203 -0.00000 8.96969983e-01 4.71620075e-01 -2.71642763e-01 7.88616749e+01 -1.22043689e+00 7.54127382e+01 4.68844635e-01 1.55282711e+00 7.27224029e+01 0.0008 0.0011 0.0012 7.7228 11.8611 15.7727 40.7306 47.4749 49.3416 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 38.6006 46.8983 49.0868 62.5263 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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:-.2009,.5636,-2.0865;.2413,-.2647,-2.3634;.3949,.926,-1.3999;1.3908,-.4943,.2811;-1.4731,-.1635,2.1902;-1.6532,-.367,1.2423;-2.0549,-.6575,-.4448;-1.4299,-.187,-1.0454;-.91,-.8822,2.5036;-2.9244,-.2868,-.6395;1.2793,-1.468,.3394;.3721,-1.585,.6503;1.1465,-1.8994,-2.4044;1.2091,-1.8646,-1.4236;.5281,-2.6165,-2.5909;1.4629,1.2967,.0409;.9991,1.6985,.8147;2.3198,1.7351,-.0268;.0133,2.1372,2.1825;-.5828,2.862,1.957;-.5575,1.333,2.218; 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:-.2009,.5636,-2.0865;.2413,-.2647,-2.3634;.3949,.926,-1.3999;1.3908,-.4943,.2811;-1.4731,-.1635,2.1902;-1.6532,-.367,1.2423;-2.0549,-.6575,-.4448;-1.4299,-.187,-1.0454;-.91,-.8822,2.5036;-2.9244,-.2868,-.6395;1.2793,-1.468,.3394;.3721,-1.585,.6503;1.1465,-1.8994,-2.4044;1.2091,-1.8646,-1.4236;.5281,-2.6165,-2.5909;1.4629,1.2967,.0409;.9991,1.6986,.8147;2.3198,1.7351,-.0268;.0133,2.1372,2.1825;-.5828,2.862,1.957;-.5575,1.333,2.218; 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/ CONF45 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 35 384.1622788556 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) -0.0179663287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978913 0.000000 0.978697 1.539416 0.000000 3.042711 2.892662 2.415474 0.000000 4.520754 4.866681 4.191072 3.457732 0.000000 3.749082 4.074342 3.584326 3.194684 0.986128 0.000000 2.761053 3.017900 3.069402 3.525107 2.743306 1.758375 0.000000 1.776944 2.129753 2.166629 3.132127 3.235991 2.305577 0.986289 0.000000 4.864356 5.039282 4.495482 3.222369 0.965286 1.552029 3.170844 3.653629 0.000000 3.199136 3.604728 3.614860 4.417230 3.182597 2.272335 0.965123 1.551926 3.780423 0.000000 3.493351 3.135410 3.088442 0.981830 3.564047 3.259874 3.519757 3.301258 3.133623 4.474925 0.000000 3.526253 3.292782 3.241667 1.537385 2.792252 2.436375 2.819545 2.841980 2.360615 3.770444 0.966021 0.000000 2.825398 1.869049 3.091408 3.040713 5.566496 4.846110 3.953652 3.378887 5.417771 4.721023 2.780726 3.166945 0.000000 2.885106 2.092779 2.907067 2.194729 4.811180 4.188387 3.615108 3.149877 4.569305 4.493413 1.808465 2.253810 0.983420 0.000000 3.301335 2.380119 3.739739 3.673778 5.734184 4.950916 3.887841 3.482045 5.570444 4.599513 3.235806 3.404958 0.965141 1.546545 0.000000 2.798548 3.116317 1.831383 1.808476 3.920685 3.731127 4.053389 3.427807 4.055017 4.713756 2.786863 3.140895 4.036720 3.493353 4.807715 0.000000 3.338447 3.811714 2.422029 2.290562 3.386867 3.388778 4.057598 3.593774 3.627283 4.631457 3.214256 3.346864 4.830085 4.213124 5.517243 0.987588 0.000000 3.459584 3.712042 2.498995 2.434757 4.785980 4.670523 5.003696 4.334960 4.866690 5.653778 3.387751 3.908282 4.498824 4.017826 5.359266 0.964860 1.566415 0.000000 4.554860 5.146519 3.800824 3.526696 2.739046 3.151493 4.357777 4.231316 3.173644 4.740203 4.242286 4.041133 6.214350 5.518027 6.756356 2.719248 1.742179 3.219123 0.000000 4.666769 5.396453 3.996618 4.238952 3.162379 3.476033 4.508042 4.362164 3.798004 4.705293 4.983281 4.732341 6.684591 6.081189 7.206393 3.210404 2.271798 3.691964 0.965206 0.000000 4.387260 4.917350 3.763238 3.299525 1.754601 2.245564 3.646193 3.704236 2.261209 4.048619 3.840420 3.440468 5.892301 5.158249 6.316909 2.970408 2.127440 3.671490 0.986765 1.551285 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:-1.3404,-.2344,-1.6773;-2.1047,-.2117,-1.0662;-.7384,-.8905,-1.2711;-.3411,-.9303,1.1111;2.1055,1.4776,.6959;1.2682,1.6803,.2161;-.1649,2.0746,-.7235;-.5694,1.2637,-1.1125;1.8516,1.3752,1.6216;.0828,2.6237,-1.4775;-.7682,-.338,1.7673;-.3486,.5199,1.6215;-3.207,-.1653,.4425;-2.4007,-.1796,1.0053;-3.5766,.719,.5563;.3688,-1.9131,-.2308;1.3257,-1.6724,-.2738;.3269,-2.8763,-.1909;2.918,-.9665,-.2361;3.2554,-.8338,-1.1306;2.6736,-.0662,.0855; 1.4883736 0.8521800 0.7547145 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= 2.77D-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 -535.358993031879 -535.358993032 1 5.335044937542e+02 -2.033742189351e+03 5.807260054437e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT45.700S Mon Apr 24 15:57:05 2023 -19.12891 -19.12377 -19.12374 -19.12347 -19.12342 -19.12202 -19.11425 -1.02685 -1.01777 -1.01624 -1.00966 -1.00586 -0.99886 -0.99390 -0.54184 -0.53405 -0.53227 -0.53055 -0.52924 -0.52734 -0.51986 -0.43639 -0.42733 -0.40675 -0.40033 -0.39581 -0.38443 -0.37305 -0.33028 -0.32708 -0.32481 -0.32405 -0.32078 -0.31866 -0.31489 0.00406 0.04312 0.04939 0.05965 0.07516 0.09656 0.10881 0.11595 0.11811 0.12922 0.14170 0.14775 0.15666 0.15883 0.15973 0.16610 0.17982 0.18715 0.19268 0.19945 0.20637 0.21930 0.22283 0.22961 0.24256 0.24794 0.25247 0.25640 0.26335 0.27013 0.27694 0.28212 0.28967 0.29713 0.30300 0.32885 0.35699 0.38517 0.40378 0.41776 0.45148 0.49658 0.49977 0.51057 0.51988 0.53945 0.54659 0.55372 0.56635 0.57753 0.58634 0.60700 0.63477 0.64402 0.65909 0.66383 0.90060 0.94312 0.95762 0.96669 0.97382 0.97940 0.99554 1.01327 1.01895 1.02774 1.03487 1.05185 1.06906 1.07356 1.07497 1.08326 1.09252 1.10269 1.10473 1.12746 1.14235 1.21338 1.24144 1.25175 1.26138 1.26924 1.28492 1.30144 1.30965 1.31903 1.32549 1.34793 1.35900 1.39495 1.40397 1.41202 1.42745 1.43997 1.46114 1.48073 1.51216 1.56176 1.57808 1.58719 1.60341 1.61648 1.64501 1.66189 1.68471 1.70011 1.72777 1.74183 1.77703 1.78860 1.81223 1.84195 2.01899 2.02888 2.03461 2.04480 2.05423 2.09307 2.19861 2.28191 2.28562 2.31593 2.34884 2.36997 2.39170 2.44411 2.56029 2.56368 2.57379 2.58787 2.60154 2.65252 2.69036 2.70945 2.72703 2.73411 2.75735 2.78109 2.79495 2.84535 3.06897 3.07930 3.08142 3.09907 3.10499 3.11388 3.12143 3.13280 3.14316 3.14612 3.15125 3.16718 3.17200 3.18482 3.28949 3.30269 3.31231 3.32020 3.33415 3.33992 3.37240 3.67212 3.70315 3.70709 3.72551 3.73241 3.73874 3.74692 3.88409 3.90540 3.90685 3.91655 3.92709 3.93478 3.94455 4.99257 5.00205 5.00919 5.01355 5.01665 5.02677 5.05833 5.33775 5.38122 5.39241 5.39842 5.42721 5.45778 5.46696 5.64733 5.65369 5.66385 5.67195 5.67839 5.69423 5.73070 49.86704 49.87024 49.89694 49.90579 49.92327 49.93111 49.96325 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 -0.758982 0.376856 0.387489 0.399001 -0.719781 0.418030 -0.757402 0.418583 0.303093 0.328222 -0.673019 0.299698 -0.719383 0.391999 0.312939 -0.795021 0.442524 0.343951 -0.748961 0.320010 0.430154 -0.00000 2.2799 1.1987 -0.6904 2.6667 -59.2686 -40.1587 -50.6425 -7.8180 -6.8633 1.5537 -9.2453 9.8646 -0.6193 -7.8180 -6.8633 1.5537 -4.2571 -27.7744 1.0221 -6.7025 24.5692 -15.4371 29.6744 21.3668 -13.2334 0.3091 -1223.3361 -402.3340 -399.1370 -108.9178 -76.1081 -16.1778 -30.3795 -12.3065 5.9562 -305.5267 -224.1279 -113.2880 29.1390 -14.9698 -8.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.358993 RMSD=1.510e-09 Dipole=-0.7493595,0.4119348,0.6078983 Quadrupole=2.6742007,7.3140893,-9.9882901,4.4472586,3.4212117,0.3012007 PG=C01 [X(H14O7)] 0 -0.2009203478 0.5635797377 -2.0864989955 0 0.2412645186 -0.2647094938 -2.3634117437 0 0.394935173 0.9259929814 -1.399868907 0 1.390807302 -0.4942743171 0.2810814334 0 -1.4730633357 -0.1635159852 2.1902052196 0 -1.6531944516 -0.3669655711 1.2422550618 0 -2.0548933524 -0.6574813331 -0.4447896685 0 -1.4298686133 -0.1869902166 -1.0454122399 0 -0.9099830523 -0.8822016963 2.5035884707 0 -2.9244435022 -0.2867629898 -0.6394995117 0 1.2792823225 -1.4680029075 0.3394384299 0 0.3721402207 -1.5849507316 0.6502646594 0 1.1464952668 -1.8994022884 -2.4044094239 0 1.2091106383 -1.8646328196 -1.4236006985 0 0.5280550307 -2.6165079884 -2.5909260248 0 1.4629298484 1.29673441 0.0409304727 0 0.9991004913 1.698549869 0.814711087 0 2.3197656517 1.7351382071 -0.0268115247 0 0.0132777871 2.1371587551 2.1825432633 0 -0.5828447876 2.8620058092 1.9570275382 0 -0.557548528 1.3330409768 2.2180098225 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:-.2009,.5636,-2.0865;.2413,-.2647,-2.3634;.3949,.926,-1.3999;1.3908,-.4943,.2811;-1.4731,-.1635,2.1902;-1.6532,-.367,1.2423;-2.0549,-.6575,-.4448;-1.4299,-.187,-1.0454;-.91,-.8822,2.5036;-2.9244,-.2868,-.6395;1.2793,-1.468,.3394;.3721,-1.585,.6503;1.1465,-1.8994,-2.4044;1.2091,-1.8646,-1.4236;.5281,-2.6165,-2.5909;1.4629,1.2967,.0409;.9991,1.6986,.8147;2.3198,1.7351,-.0268;.0133,2.1372,2.1825;-.5828,2.862,1.957;-.5575,1.333,2.218; 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/ CONF45 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 35 384.1622788556 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) -0.0179663287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978913 0.000000 0.978697 1.539416 0.000000 3.042711 2.892662 2.415474 0.000000 4.520754 4.866681 4.191072 3.457732 0.000000 3.749082 4.074342 3.584326 3.194684 0.986128 0.000000 2.761053 3.017900 3.069402 3.525107 2.743306 1.758375 0.000000 1.776944 2.129753 2.166629 3.132127 3.235991 2.305577 0.986289 0.000000 4.864356 5.039282 4.495482 3.222369 0.965286 1.552029 3.170844 3.653629 0.000000 3.199136 3.604728 3.614860 4.417230 3.182597 2.272335 0.965123 1.551926 3.780423 0.000000 3.493351 3.135410 3.088442 0.981830 3.564047 3.259874 3.519757 3.301258 3.133623 4.474925 0.000000 3.526253 3.292782 3.241667 1.537385 2.792252 2.436375 2.819545 2.841980 2.360615 3.770444 0.966021 0.000000 2.825398 1.869049 3.091408 3.040713 5.566496 4.846110 3.953652 3.378887 5.417771 4.721023 2.780726 3.166945 0.000000 2.885106 2.092779 2.907067 2.194729 4.811180 4.188387 3.615108 3.149877 4.569305 4.493413 1.808465 2.253810 0.983420 0.000000 3.301335 2.380119 3.739739 3.673778 5.734184 4.950916 3.887841 3.482045 5.570444 4.599513 3.235806 3.404958 0.965141 1.546545 0.000000 2.798548 3.116317 1.831383 1.808476 3.920685 3.731127 4.053389 3.427807 4.055017 4.713756 2.786863 3.140895 4.036720 3.493353 4.807715 0.000000 3.338447 3.811714 2.422029 2.290562 3.386867 3.388778 4.057598 3.593774 3.627283 4.631457 3.214256 3.346864 4.830085 4.213124 5.517243 0.987588 0.000000 3.459584 3.712042 2.498995 2.434757 4.785980 4.670523 5.003696 4.334960 4.866690 5.653778 3.387751 3.908282 4.498824 4.017826 5.359266 0.964860 1.566415 0.000000 4.554860 5.146519 3.800824 3.526696 2.739046 3.151493 4.357777 4.231316 3.173644 4.740203 4.242286 4.041133 6.214350 5.518027 6.756356 2.719248 1.742179 3.219123 0.000000 4.666769 5.396453 3.996618 4.238952 3.162379 3.476033 4.508042 4.362164 3.798004 4.705293 4.983281 4.732341 6.684591 6.081189 7.206393 3.210404 2.271798 3.691964 0.965206 0.000000 4.387260 4.917350 3.763238 3.299525 1.754601 2.245564 3.646193 3.704236 2.261209 4.048619 3.840420 3.440468 5.892301 5.158249 6.316909 2.970408 2.127440 3.671490 0.986765 1.551285 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:-1.3404,-.2344,-1.6773;-2.1047,-.2117,-1.0662;-.7384,-.8905,-1.2711;-.3411,-.9303,1.1111;2.1055,1.4776,.6959;1.2682,1.6803,.2161;-.1649,2.0746,-.7235;-.5694,1.2637,-1.1125;1.8516,1.3752,1.6216;.0828,2.6237,-1.4775;-.7682,-.338,1.7673;-.3486,.5199,1.6215;-3.207,-.1653,.4425;-2.4007,-.1796,1.0053;-3.5766,.719,.5563;.3688,-1.9131,-.2308;1.3257,-1.6724,-.2738;.3269,-2.8763,-.1909;2.918,-.9665,-.2361;3.2554,-.8338,-1.1306;2.6736,-.0662,.0855; 1.4883736 0.8521800 0.7547145 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= 2.77D-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 -535.358993031879 -535.358993032 1 5.335044937542e+02 -2.033742189351e+03 5.807260054437e+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 7.7976 159.00 0.0488 0.000 33 36 -0.11382 34 36 0.25626 35 36 0.62448 -535.072436709 2 Singlet-A 7.8238 158.47 0.0393 0.000 31 36 0.13257 32 36 -0.13140 33 36 0.18906 34 36 0.59038 35 36 -0.22564 3 Singlet-A 7.8923 157.10 0.0430 0.000 30 36 0.15333 32 36 0.10140 33 36 0.62098 34 36 -0.10546 35 36 0.18139 4 Singlet-A 7.9597 155.77 0.0683 0.000 32 36 0.66121 34 36 0.15367 5 Singlet-A 8.0231 154.53 0.0479 0.000 31 36 0.66350 34 36 -0.11805 6 Singlet-A 8.0782 153.48 0.1099 0.000 30 36 0.64765 31 37 0.12150 33 36 -0.15746 7 Singlet-A 8.1672 151.81 0.1320 0.000 29 36 0.67551 8 Singlet-A 8.8464 140.15 0.0326 0.000 33 37 0.15346 34 37 -0.27084 35 36 0.11878 35 37 0.53410 35 38 -0.12291 35 40 -0.11060 9 Singlet-A 9.0016 137.74 0.0189 0.000 30 37 0.10276 33 37 -0.24030 34 37 0.46179 35 37 0.40431 10 Singlet-A 9.0140 137.55 0.0298 0.000 30 37 -0.15882 31 36 0.11495 31 37 -0.23466 33 36 -0.10076 33 37 0.45023 33 38 0.16010 33 40 0.14608 34 37 0.26383 11 Singlet-A 9.1005 136.24 0.0054 0.000 28 36 0.12557 29 37 -0.14093 29 38 -0.16741 31 38 0.16482 34 38 0.28566 35 38 0.51416 12 Singlet-A 9.1499 135.50 0.0167 0.000 28 36 0.14017 30 36 0.10231 30 38 0.10346 31 37 -0.20072 32 38 -0.11707 33 37 -0.25956 33 38 0.36638 33 39 0.17374 34 37 -0.12646 34 38 0.26586 35 38 -0.12050 13 Singlet-A 9.1592 135.37 0.0170 0.000 29 38 -0.13310 31 37 0.35274 31 38 0.22161 32 39 -0.15422 34 37 0.17387 34 38 0.25541 35 38 -0.33228 14 Singlet-A 9.1760 135.12 0.0065 0.000 31 37 -0.10226 31 39 -0.16139 32 36 0.10635 32 37 0.38392 32 38 0.16381 32 39 -0.34880 33 38 0.15669 33 39 -0.11640 34 38 0.16365 34 39 -0.10095 15 Singlet-A 9.2108 134.61 0.0060 0.000 29 37 0.26938 29 38 0.27227 30 37 0.12346 30 38 0.23224 31 37 0.29993 31 38 -0.15582 32 37 -0.12818 33 38 0.15006 34 37 0.15277 35 38 0.17247 16 Singlet-A 9.2296 134.33 0.0056 0.000 28 36 -0.11708 29 37 0.15350 29 38 0.24825 30 38 -0.16327 31 37 -0.14739 32 38 -0.15017 33 38 -0.32553 34 38 0.38577 17 Singlet-A 9.2478 134.07 0.0094 0.000 30 37 0.52420 31 38 0.22915 33 37 0.23527 35 39 -0.18141 18 Singlet-A 9.2968 133.36 0.0234 0.000 31 37 0.15178 32 37 0.44918 32 38 -0.31507 32 39 0.19445 33 37 0.10045 33 39 0.10170 34 39 0.13224 35 39 0.22120 19 Singlet-A 9.3256 132.95 0.0170 0.000 28 36 0.39391 30 38 0.12495 31 37 -0.12413 31 38 0.18374 33 38 -0.16633 35 39 0.43818 20 Singlet-A 9.3497 132.61 0.0445 0.000 28 36 -0.25014 30 37 0.23389 30 38 -0.19724 32 37 -0.18911 32 38 0.16022 32 39 0.16340 33 38 0.21931 35 39 0.38721 PT1733.700S Mon Apr 24 16:00:42 2023 -19.12891 -19.12377 -19.12374 -19.12347 -19.12342 -19.12202 -19.11425 -1.02685 -1.01777 -1.01624 -1.00966 -1.00586 -0.99886 -0.99390 -0.54184 -0.53405 -0.53227 -0.53055 -0.52924 -0.52734 -0.51986 -0.43639 -0.42733 -0.40675 -0.40033 -0.39581 -0.38443 -0.37305 -0.33028 -0.32708 -0.32481 -0.32405 -0.32078 -0.31866 -0.31489 0.00406 0.04312 0.04939 0.05965 0.07516 0.09656 0.10881 0.11595 0.11811 0.12922 0.14170 0.14775 0.15666 0.15883 0.15973 0.16610 0.17982 0.18715 0.19268 0.19945 0.20637 0.21930 0.22283 0.22961 0.24256 0.24794 0.25247 0.25640 0.26335 0.27013 0.27694 0.28212 0.28967 0.29713 0.30300 0.32885 0.35699 0.38517 0.40378 0.41776 0.45148 0.49658 0.49977 0.51057 0.51988 0.53945 0.54659 0.55372 0.56635 0.57753 0.58634 0.60700 0.63477 0.64402 0.65909 0.66383 0.90060 0.94312 0.95762 0.96669 0.97382 0.97940 0.99554 1.01327 1.01895 1.02774 1.03487 1.05185 1.06906 1.07356 1.07497 1.08326 1.09252 1.10269 1.10473 1.12746 1.14235 1.21338 1.24144 1.25175 1.26138 1.26924 1.28492 1.30144 1.30965 1.31903 1.32549 1.34793 1.35900 1.39495 1.40397 1.41202 1.42745 1.43997 1.46114 1.48073 1.51216 1.56176 1.57808 1.58719 1.60341 1.61648 1.64501 1.66189 1.68471 1.70011 1.72777 1.74183 1.77703 1.78860 1.81223 1.84195 2.01899 2.02888 2.03461 2.04480 2.05423 2.09307 2.19861 2.28191 2.28562 2.31593 2.34884 2.36997 2.39170 2.44411 2.56029 2.56368 2.57379 2.58787 2.60154 2.65252 2.69036 2.70945 2.72703 2.73411 2.75735 2.78109 2.79495 2.84535 3.06897 3.07930 3.08142 3.09907 3.10499 3.11388 3.12143 3.13280 3.14316 3.14612 3.15125 3.16718 3.17200 3.18482 3.28949 3.30269 3.31231 3.32020 3.33415 3.33992 3.37240 3.67212 3.70315 3.70709 3.72551 3.73241 3.73874 3.74692 3.88409 3.90540 3.90685 3.91655 3.92709 3.93478 3.94455 4.99257 5.00205 5.00919 5.01355 5.01665 5.02677 5.05833 5.33775 5.38122 5.39241 5.39842 5.42721 5.45778 5.46696 5.64733 5.65369 5.66385 5.67195 5.67839 5.69423 5.73070 49.86704 49.87024 49.89694 49.90579 49.92327 49.93111 49.96325 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 -0.758982 0.376856 0.387489 0.399001 -0.719781 0.418030 -0.757402 0.418583 0.303093 0.328222 -0.673019 0.299698 -0.719383 0.391999 0.312939 -0.795021 0.442524 0.343951 -0.748961 0.320010 0.430154 0.00000 2.2799 1.1987 -0.6904 2.6667 -59.2686 -40.1587 -50.6425 -7.8180 -6.8633 1.5537 -9.2453 9.8646 -0.6193 -7.8180 -6.8633 1.5537 -4.2571 -27.7744 1.0221 -6.7025 24.5692 -15.4371 29.6744 21.3668 -13.2334 0.3091 -1223.3361 -402.3340 -399.1370 -108.9178 -76.1081 -16.1778 -30.3795 -12.3065 5.9562 -305.5267 -224.1279 -113.2880 29.1390 -14.9698 -8.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.358993 RMSD=1.510e-09 PG=C01 [X(H14O7)] 0 -0.2009203478 0.5635797377 -2.0864989955 0 0.2412645186 -0.2647094938 -2.3634117437 0 0.394935173 0.9259929814 -1.399868907 0 1.390807302 -0.4942743171 0.2810814334 0 -1.4730633357 -0.1635159852 2.1902052196 0 -1.6531944516 -0.3669655711 1.2422550618 0 -2.0548933524 -0.6574813331 -0.4447896685 0 -1.4298686133 -0.1869902166 -1.0454122399 0 -0.9099830523 -0.8822016963 2.5035884707 0 -2.9244435022 -0.2867629898 -0.6394995117 0 1.2792823225 -1.4680029075 0.3394384299 0 0.3721402207 -1.5849507316 0.6502646594 0 1.1464952668 -1.8994022884 -2.4044094239 0 1.2091106383 -1.8646328196 -1.4236006985 0 0.5280550307 -2.6165079884 -2.5909260248 0 1.4629298484 1.29673441 0.0409304727 0 0.9991004913 1.698549869 0.814711087 0 2.3197656517 1.7351382071 -0.0268115247 0 0.0132777871 2.1371587551 2.1825432633 0 -0.5828447876 2.8620058092 1.9570275382 0 -0.557548528 1.3330409768 2.2180098225 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:-.2009,.5636,-2.0865;.2413,-.2647,-2.3634;.3949,.926,-1.3999;1.3908,-.4943,.2811;-1.4731,-.1635,2.1902;-1.6532,-.367,1.2423;-2.0549,-.6575,-.4448;-1.4299,-.187,-1.0454;-.91,-.8822,2.5036;-2.9244,-.2868,-.6395;1.2793,-1.468,.3394;.3721,-1.585,.6503;1.1465,-1.8994,-2.4044;1.2091,-1.8646,-1.4236;.5281,-2.6165,-2.5909;1.4629,1.2967,.0409;.9991,1.6986,.8147;2.3198,1.7351,-.0268;.0133,2.1372,2.1825;-.5828,2.862,1.957;-.5575,1.333,2.218; 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/ CONF45 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 35 384.1622788556 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) -0.0179663287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978913 0.000000 0.978697 1.539416 0.000000 3.042711 2.892662 2.415474 0.000000 4.520754 4.866681 4.191072 3.457732 0.000000 3.749082 4.074342 3.584326 3.194684 0.986128 0.000000 2.761053 3.017900 3.069402 3.525107 2.743306 1.758375 0.000000 1.776944 2.129753 2.166629 3.132127 3.235991 2.305577 0.986289 0.000000 4.864356 5.039282 4.495482 3.222369 0.965286 1.552029 3.170844 3.653629 0.000000 3.199136 3.604728 3.614860 4.417230 3.182597 2.272335 0.965123 1.551926 3.780423 0.000000 3.493351 3.135410 3.088442 0.981830 3.564047 3.259874 3.519757 3.301258 3.133623 4.474925 0.000000 3.526253 3.292782 3.241667 1.537385 2.792252 2.436375 2.819545 2.841980 2.360615 3.770444 0.966021 0.000000 2.825398 1.869049 3.091408 3.040713 5.566496 4.846110 3.953652 3.378887 5.417771 4.721023 2.780726 3.166945 0.000000 2.885106 2.092779 2.907067 2.194729 4.811180 4.188387 3.615108 3.149877 4.569305 4.493413 1.808465 2.253810 0.983420 0.000000 3.301335 2.380119 3.739739 3.673778 5.734184 4.950916 3.887841 3.482045 5.570444 4.599513 3.235806 3.404958 0.965141 1.546545 0.000000 2.798548 3.116317 1.831383 1.808476 3.920685 3.731127 4.053389 3.427807 4.055017 4.713756 2.786863 3.140895 4.036720 3.493353 4.807715 0.000000 3.338447 3.811714 2.422029 2.290562 3.386867 3.388778 4.057598 3.593774 3.627283 4.631457 3.214256 3.346864 4.830085 4.213124 5.517243 0.987588 0.000000 3.459584 3.712042 2.498995 2.434757 4.785980 4.670523 5.003696 4.334960 4.866690 5.653778 3.387751 3.908282 4.498824 4.017826 5.359266 0.964860 1.566415 0.000000 4.554860 5.146519 3.800824 3.526696 2.739046 3.151493 4.357777 4.231316 3.173644 4.740203 4.242286 4.041133 6.214350 5.518027 6.756356 2.719248 1.742179 3.219123 0.000000 4.666769 5.396453 3.996618 4.238952 3.162379 3.476033 4.508042 4.362164 3.798004 4.705293 4.983281 4.732341 6.684591 6.081189 7.206393 3.210404 2.271798 3.691964 0.965206 0.000000 4.387260 4.917350 3.763238 3.299525 1.754601 2.245564 3.646193 3.704236 2.261209 4.048619 3.840420 3.440468 5.892301 5.158249 6.316909 2.970408 2.127440 3.671490 0.986765 1.551285 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:-1.3404,-.2344,-1.6773;-2.1047,-.2117,-1.0662;-.7384,-.8905,-1.2711;-.3411,-.9303,1.1111;2.1055,1.4776,.6959;1.2682,1.6803,.2161;-.1649,2.0746,-.7235;-.5694,1.2637,-1.1125;1.8516,1.3752,1.6216;.0828,2.6237,-1.4775;-.7682,-.338,1.7673;-.3486,.5199,1.6215;-3.207,-.1653,.4425;-2.4007,-.1796,1.0053;-3.5766,.719,.5563;.3688,-1.9131,-.2308;1.3257,-1.6724,-.2738;.3269,-2.8763,-.1909;2.918,-.9665,-.2361;3.2554,-.8338,-1.1306;2.6736,-.0662,.0855; 1.4883736 0.8521800 0.7547145 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= 1.74D-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 -535.364444677340 -535.378140115001 -0.013695437661 -535.378203585809 -0.000063470808 -535.378215922710 -0.000012336900 -535.378222785813 -0.000006863103 -535.378222834740 -0.000000048927 -535.378222841870 -0.000000007130 -535.378222842228 -0.000000000358 -535.378222842 8 5.334562631301e+02 -2.033901235538e+03 5.809140524439e+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. PT531.200S Mon Apr 24 16:01:49 2023 -19.12861 -19.12358 -19.12353 -19.12317 -19.12311 -19.12173 -19.11409 -1.02587 -1.01666 -1.01518 -1.00857 -1.00465 -0.99774 -0.99273 -0.54080 -0.53285 -0.53109 -0.52931 -0.52807 -0.52617 -0.51868 -0.43643 -0.42737 -0.40687 -0.40053 -0.39599 -0.38459 -0.37330 -0.33057 -0.32731 -0.32502 -0.32421 -0.32105 -0.31885 -0.31509 0.00338 0.04201 0.04783 0.05802 0.07337 0.09528 0.10733 0.11484 0.11646 0.12838 0.14098 0.14629 0.15490 0.15719 0.15819 0.16435 0.17780 0.18434 0.18973 0.19728 0.20312 0.21600 0.21928 0.22640 0.23733 0.24284 0.24722 0.25207 0.26022 0.26785 0.27299 0.27837 0.28586 0.29469 0.29591 0.31926 0.34545 0.35884 0.38839 0.40470 0.43837 0.47409 0.48157 0.48462 0.49850 0.50462 0.51580 0.52897 0.53515 0.54507 0.55256 0.55932 0.56319 0.58841 0.58927 0.59601 0.60631 0.61844 0.63138 0.64339 0.65709 0.67682 0.68792 0.70844 0.72234 0.74022 0.75303 0.76468 0.77746 0.79327 0.80343 0.80926 0.81348 0.84163 0.84456 0.85230 0.86911 0.87477 0.88149 0.88834 0.89973 0.91546 0.92630 0.93903 0.94168 0.94435 0.95398 0.96060 0.97442 0.99091 0.99860 1.00566 1.02280 1.02794 1.03382 1.04625 1.05657 1.06190 1.07676 1.08369 1.09291 1.09967 1.10342 1.12962 1.13750 1.14180 1.14983 1.15848 1.16153 1.17766 1.18807 1.21346 1.23055 1.23669 1.28027 1.29109 1.29507 1.29882 1.31151 1.31388 1.33168 1.33636 1.35430 1.37631 1.40099 1.40328 1.42975 1.44462 1.46535 1.47718 1.49948 1.52284 1.54355 1.56552 1.56939 1.57958 1.59152 1.60272 1.62094 1.63403 1.65778 1.66402 1.67621 1.71414 1.76031 1.79627 1.81205 1.84316 1.85163 1.90843 1.96140 1.99924 2.04399 2.10298 2.15101 2.20715 2.21934 2.24921 2.28067 2.29496 2.34359 2.65763 2.69050 2.70095 2.73299 2.73710 2.75774 2.77558 2.78833 2.80214 2.81601 2.84743 2.86620 2.88857 2.96133 3.08860 3.09860 3.11652 3.13676 3.14816 3.16446 3.18473 3.19979 3.20494 3.24619 3.28341 3.28499 3.29413 3.29817 3.32362 3.33944 3.36588 3.37976 3.38433 3.40474 3.42884 3.43871 3.45785 3.46296 3.46454 3.47803 3.49270 3.50220 3.52024 3.52734 3.56097 3.56318 3.59381 3.60445 3.61724 3.78811 3.80351 3.82005 3.83291 3.84329 3.91287 3.95726 4.00065 4.02489 4.03946 4.04159 4.06127 4.09539 4.11601 4.14275 4.15788 4.17279 4.18264 4.20948 4.22835 4.27142 4.31549 4.32957 4.34217 4.34991 4.35369 4.36138 4.39541 4.62184 4.63971 4.64252 4.64864 4.66755 4.69424 4.75102 4.82891 4.84215 4.84863 4.85893 4.87548 4.88751 4.91130 5.00959 5.01983 5.04225 5.05171 5.06444 5.10572 5.13910 5.14507 5.15311 5.16447 5.17106 5.18062 5.20554 5.23465 5.27447 5.28407 5.28805 5.29507 5.30845 5.30954 5.32957 5.34303 5.36167 5.36803 5.38312 5.38739 5.39850 5.40504 5.41903 5.44650 5.45249 5.46197 5.46951 5.48638 5.53926 5.57482 5.58036 5.58168 5.58742 5.60089 5.60230 5.61506 5.61995 5.66307 5.67457 5.68713 5.71329 5.72561 5.75002 5.78426 5.78531 5.81150 5.84106 5.89486 5.91854 5.93127 6.91950 6.93383 6.95438 6.96200 6.97728 6.99907 7.00142 7.01696 7.01928 7.03540 7.06872 7.07276 7.08304 7.13853 14.34611 14.37291 14.37523 14.38043 14.38457 14.38562 14.39149 14.39354 14.39857 14.39961 14.40260 14.40650 14.42398 14.42802 14.44257 14.45004 14.46180 14.46957 14.47281 14.47931 14.50943 14.66575 14.67314 14.67506 14.67898 14.68558 14.69365 14.70659 15.05868 15.06047 15.06591 15.06741 15.07059 15.08598 15.09021 50.00390 50.00857 50.01475 50.02319 50.03853 50.05060 50.08221 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 -0.812913 0.399482 0.410677 0.444291 -0.754470 0.483328 -0.808484 0.488377 0.281134 0.305672 -0.725973 0.299726 -0.761079 0.465493 0.282566 -0.769150 0.485319 0.295316 -0.819440 0.295391 0.514738 -0.00000 2.2216 1.0927 -0.6532 2.5605 -58.1889 -39.7691 -50.0387 -7.5066 -6.5574 1.4486 -8.8567 9.5632 -0.7065 -7.5066 -6.5574 1.4486 -4.4397 -27.3317 0.8876 -6.1895 23.1482 -15.1416 28.7161 20.7360 -12.7772 0.4076 -1205.5457 -400.1345 -392.0101 -104.9300 -72.2156 -15.8025 -30.3408 -11.4542 5.3425 -300.9660 -223.2239 -113.4709 28.1586 -14.9006 -7.7114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3782228 RMSD=8.096e-09 Dipole=-0.7012544,0.4110708,0.5950257 Quadrupole=2.6217767,6.9648331,-9.5866098,4.321249,3.2776764,0.3303548 PG=C01 [X(H14O7)] 0 -0.2009203478 0.5635797377 -2.0864989955 0 0.2412645186 -0.2647094938 -2.3634117437 0 0.394935173 0.9259929814 -1.399868907 0 1.390807302 -0.4942743171 0.2810814334 0 -1.4730633357 -0.1635159852 2.1902052196 0 -1.6531944516 -0.3669655711 1.2422550618 0 -2.0548933524 -0.6574813331 -0.4447896685 0 -1.4298686133 -0.1869902166 -1.0454122399 0 -0.9099830523 -0.8822016963 2.5035884707 0 -2.9244435022 -0.2867629898 -0.6394995117 0 1.2792823225 -1.4680029075 0.3394384299 0 0.3721402207 -1.5849507316 0.6502646594 0 1.1464952668 -1.8994022884 -2.4044094239 0 1.2091106383 -1.8646328196 -1.4236006985 0 0.5280550307 -2.6165079884 -2.5909260248 0 1.4629298484 1.29673441 0.0409304727 0 0.9991004913 1.698549869 0.814711087 0 2.3197656517 1.7351382071 -0.0268115247 0 0.0132777871 2.1371587551 2.1825432633 0 -0.5828447876 2.8620058092 1.9570275382 0 -0.557548528 1.3330409768 2.2180098225