Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF47 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:-.5384,.1203,-1.8962;-.5066,-.032,-2.8458;-.1097,-.663,-1.4847;2.3151,.4976,-.0817;-1.2581,-1.0815,1.4941;-1.9229,-.7301,.8691;-2.8801,.1334,-.448;-2.1178,.1552,-1.0615;-.5823,-1.4693,.9116;-2.8951,1.0151,-.0628;2.8283,-.3358,.0457;3.3889,-.3965,-.7341;.6642,-1.8493,-.4517;1.5174,-1.3898,-.2573;.8961,-2.6914,-.8553;1.193,1.8003,-.3151;.6949,1.708,.527;.6209,1.3678,-.9707;-.1717,1.3724,2.0263;-.5437,.4742,1.8738;.5134,1.242,2.6887; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071451/Gau-14909.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071451/" 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/ CONF47 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 3 4 4 5 5 5 6 7 7 9 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 13 12 14 14 15 17 18 19 20 21 0.9623 0.9832 1.7867 1.753 0.9869 1.7351 0.9778 0.9728 1.7535 1.843 0.9787 0.9622 1.8859 0.9623 1.7091 0.9884 0.9622 0.9827 0.9717 1.764 0.9841 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 4 4 12 3 3 3 9 9 14 4 4 17 17 17 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 8 10 10 12 14 14 9 14 15 14 15 15 17 18 18 20 21 21 105.8158 119.5618 101.8561 103.4633 95.5369 101.5553 93.0891 98.7054 104.0437 104.5745 95.6844 105.3228 89.8757 100.5109 116.8424 109.5486 129.7055 106.3406 98.1667 97.8953 103.7675 103.1573 105.1385 104.616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 5 1 5 11 16 5 1 11 5 1 5 11 16 5 3 4 6 8 9 14 17 20 3 4 6 8 9 14 17 20 13 16 7 7 13 13 19 19 13 16 7 7 13 13 19 19 4 3 3 5 8 18 3 1 4 3 3 5 8 18 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.2239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.7809 170.6585 169.0611 168.0927 169.8054 175.6886 176.5023 170.4267 176.1263 187.5933 177.3912 173.5789 181.9483 176.2251 177.6446 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 2 2 2 8 8 8 9 9 20 20 6 6 6 20 20 20 6 6 9 9 4 4 4 12 12 12 12 12 14 14 4 4 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 19 19 19 19 6 10 6 10 9 14 15 9 14 15 8 10 8 10 3 14 15 3 14 15 17 21 17 21 3 9 15 3 9 15 17 18 17 18 20 21 20 21 141.2884 -120.6736 25.682 123.72 -149.2437 101.4447 -13.6245 -21.5272 -130.8388 114.092 -23.3322 -127.4448 78.3866 -25.7259 23.0672 122.6593 -100.2495 -73.3294 26.2627 163.354 -72.6119 177.3767 32.0274 -77.984 27.9598 -63.337 149.5025 -77.8419 -169.1386 43.7008 178.7744 74.1837 72.7362 -31.8545 -63.3603 45.2656 35.8978 144.5237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.3038739204 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 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00175 0.00223 0.00283 0.00398 0.00457 0.00547 0.00657 0.00946 0.01380 0.01420 0.01739 0.01911 0.02334 0.02690 0.03295 0.03610 0.04163 0.04464 0.04629 0.04888 0.05121 0.05379 0.05560 0.05960 0.06098 0.06211 0.06321 0.06681 0.06765 0.06969 0.07114 0.07435 0.07467 0.08417 0.08638 0.08982 0.09350 0.09823 0.10222 0.11869 0.13907 0.37852 0.47908 0.48088 0.48660 0.49564 0.49844 0.50830 0.52323 0.52949 0.54972 0.54993 0.55002 0.55224 0.57963 0.65488 -8.14188013e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 1.82400 1.85777 3.40330 3.39184 1.86465 3.36268 1.85108 1.84870 3.34033 3.50284 1.85444 1.82358 3.47927 1.82390 3.34487 1.86352 1.82324 1.85664 1.84674 3.41863 1.86496 1.82379 1.85279 2.11400 1.81566 1.81521 1.74251 1.79175 1.59084 1.90890 1.83352 1.83631 1.65582 1.94012 1.50455 1.78898 2.15084 1.95123 2.16271 1.86231 1.71154 1.72438 1.82277 1.73424 1.89883 1.83398 2.95154 2.99821 2.96794 2.92390 3.02112 2.91727 3.05438 3.04314 2.93650 3.03088 3.19937 3.16366 3.05287 3.20685 3.07743 3.10344 2.62000 -1.77544 0.56255 2.45029 -2.72059 1.62623 -0.48442 -0.40593 -2.34229 1.83024 -0.47525 -2.31014 1.34079 -0.49410 0.38188 2.14377 -1.83615 -1.39650 0.36539 2.66866 -1.23679 3.08779 0.61779 -1.34082 0.48234 -1.04848 2.76718 -1.37953 -2.91035 0.90531 -2.98534 1.45967 1.34203 -0.49615 -1.20931 0.68769 0.53941 2.43640 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00006 -0.00019 0.00002 -0.00018 0.00002 0.00001 -0.00005 -0.00015 0.00002 0.00001 -0.00005 0.00001 0.00009 0.00002 0.00001 0.00001 -0.00008 0.00010 0.00002 -0.00000 0.00005 -0.00026 0.00008 0.00005 -0.00020 -0.00017 -0.00004 0.00009 -0.00004 0.00002 0.00011 -0.00013 0.00014 0.00001 0.00012 -0.00009 -0.00019 0.00004 -0.00015 0.00001 0.00009 -0.00017 -0.00011 0.00001 -0.00029 -0.00030 0.00030 -0.00001 -0.00010 0.00026 0.00006 0.00032 -0.00006 0.00006 0.00000 -0.00039 0.00023 -0.00019 0.00026 0.00048 -0.00023 -0.00014 -0.00031 -0.00022 0.00042 0.00049 0.00037 0.00028 0.00034 0.00023 0.00087 0.00089 0.00070 0.00072 -0.00062 -0.00056 -0.00078 -0.00039 -0.00034 -0.00056 0.00029 0.00053 0.00029 0.00053 0.00057 0.00037 0.00074 0.00048 0.00028 0.00066 -0.00035 -0.00041 -0.00019 -0.00025 -0.00066 -0.00072 -0.00065 -0.00070 -0.00000 -0.00002 -0.00009 0.00012 -0.00002 0.00020 -0.00001 0.00000 0.00025 -0.00007 -0.00000 -0.00000 -0.00024 -0.00000 0.00027 -0.00003 -0.00001 -0.00002 -0.00002 0.00014 -0.00002 0.00000 -0.00003 -0.00012 0.00022 0.00002 -0.00009 0.00005 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00000 0.00008 -0.00002 -0.00010 0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00008 -0.00010 0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00022 -0.00001 -0.00006 -0.00021 0.00006 0.00024 0.00019 0.00000 -0.00012 -0.00002 -0.00020 -0.00010 -0.00011 -0.00014 -0.00014 0.00018 0.00021 0.00007 0.00014 0.00017 0.00003 -0.00007 -0.00004 -0.00005 -0.00002 0.00010 0.00012 -0.00000 0.00018 0.00020 0.00007 -0.00006 0.00005 -0.00007 0.00005 -0.00002 -0.00002 0.00002 0.00006 0.00007 0.00010 -0.00004 -0.00002 -0.00002 0.00001 0.00018 0.00002 0.00015 -0.00000 -0.00001 -0.00003 -0.00003 -0.00007 -0.00000 0.00002 0.00001 0.00002 0.00020 -0.00022 0.00001 0.00001 -0.00030 0.00000 0.00035 -0.00001 -0.00000 -0.00001 -0.00009 0.00024 -0.00001 0.00000 0.00002 -0.00039 0.00030 0.00007 -0.00029 -0.00013 -0.00005 0.00010 -0.00005 -0.00002 0.00011 -0.00015 0.00018 0.00001 0.00020 -0.00011 -0.00029 0.00005 -0.00016 -0.00001 0.00006 -0.00024 -0.00019 -0.00009 -0.00024 -0.00027 0.00032 -0.00003 -0.00010 0.00004 0.00005 0.00026 -0.00027 0.00012 0.00025 -0.00020 0.00023 -0.00031 0.00024 0.00027 -0.00033 -0.00025 -0.00044 -0.00036 0.00060 0.00069 0.00044 0.00042 0.00051 0.00026 0.00081 0.00085 0.00065 0.00069 -0.00052 -0.00044 -0.00079 -0.00021 -0.00014 -0.00048 0.00023 0.00057 0.00022 0.00057 0.00054 0.00035 0.00076 0.00054 0.00035 0.00076 -0.00040 -0.00043 -0.00021 -0.00024 -0.00049 -0.00070 -0.00049 -0.00071 1.82399 1.85773 3.40327 3.39177 1.86465 3.36270 1.85109 1.84872 3.34052 3.50263 1.85445 1.82359 3.47897 1.82390 3.34523 1.86351 1.82324 1.85663 1.84665 3.41887 1.86495 1.82379 1.85282 2.11362 1.81595 1.81528 1.74222 1.79162 1.59079 1.90900 1.83347 1.83629 1.65593 1.93997 1.50473 1.78899 2.15105 1.95113 2.16242 1.86236 1.71138 1.72438 1.82284 1.73400 1.89864 1.83389 2.95130 2.99794 2.96826 2.92387 3.02103 2.91731 3.05444 3.04340 2.93622 3.03100 3.19961 3.16345 3.05310 3.20654 3.07767 3.10371 2.61967 -1.77569 0.56210 2.44993 -2.71999 1.62692 -0.48398 -0.40551 -2.34178 1.83050 -0.47444 -2.30930 1.34144 -0.49341 0.38136 2.14332 -1.83693 -1.39671 0.36525 2.66818 -1.23656 3.08836 0.61802 -1.34025 0.48288 -1.04813 2.76794 -1.37899 -2.91000 0.90607 -2.98574 1.45924 1.34182 -0.49639 -1.20979 0.68699 0.53891 2.43570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.001737 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.994684e-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 3 4 4 5 5 5 6 7 7 9 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 13 12 14 14 15 17 18 19 20 21 0.9652 0.9831 1.8009 1.7949 0.9867 1.7795 0.9795 0.9783 1.7676 1.8536 0.9813 0.965 1.8411 0.9652 1.77 0.9861 0.9648 0.9825 0.9773 1.8091 0.9869 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 6 6 8 4 4 12 3 3 3 9 9 14 4 4 17 17 17 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 8 10 10 12 14 14 9 14 15 14 15 15 17 18 18 20 21 21 106.1573 121.1236 104.0295 104.0038 99.8382 102.6595 91.1483 109.3721 105.0532 105.2127 94.8716 111.1605 86.2042 102.5009 123.2343 111.7975 123.9141 106.7024 98.0642 98.8 104.4373 99.3645 108.7949 105.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 5 1 5 11 16 5 1 11 5 1 5 11 16 3 4 6 8 9 14 17 20 3 4 6 8 9 14 17 13 16 7 7 13 13 19 19 13 16 7 7 13 13 19 4 3 3 5 8 18 3 1 4 3 3 5 8 18 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.1108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7848 170.0503 167.5269 173.0977 167.1473 175.0032 174.3591 168.2488 173.6566 183.3103 181.2642 174.9166 183.7392 176.3236 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 2 2 2 8 8 8 9 9 20 20 6 6 6 20 20 20 6 6 9 9 4 4 4 12 12 12 12 12 14 14 4 4 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 16 16 16 7 7 7 7 13 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 19 19 19 6 10 6 10 9 14 15 9 14 15 8 10 8 10 3 14 15 3 14 15 17 21 17 21 3 9 15 3 9 15 17 18 17 18 20 21 20 150.115 -101.7253 32.2315 140.3912 -155.8784 93.1761 -27.7553 -23.258 -134.2035 104.8651 -27.2296 -132.3615 76.8218 -28.3101 21.8801 122.8287 -105.2035 -80.0133 20.9353 152.9031 -70.8626 176.9173 35.3969 -76.8232 27.636 -60.0735 158.548 -79.0414 -166.7509 51.8706 -171.0474 83.6329 76.8924 -28.4272 -69.2882 39.4017 30.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187224178 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:-.5384,.1203,-1.8962;-.5066,-.032,-2.8458;-.1097,-.663,-1.4847;2.3151,.4976,-.0817;-1.2581,-1.0815,1.4941;-1.9229,-.7301,.8691;-2.8801,.1334,-.448;-2.1178,.1552,-1.0615;-.5823,-1.4693,.9116;-2.8951,1.015,-.0628;2.8283,-.3358,.0457;3.3889,-.3965,-.7341;.6642,-1.8493,-.4518;1.5174,-1.3897,-.2573;.8961,-2.6914,-.8553;1.193,1.8003,-.3151;.6949,1.708,.527;.6209,1.3678,-.9707;-.1717,1.3724,2.0263;-.5438,.4742,1.8738;.5134,1.242,2.6887; 0.000000 0.962284 0.000000 0.983157 1.551866 0.000000 3.402582 3.985364 3.032390 0.000000 3.668273 4.527802 3.219779 4.212383 0.000000 3.207305 4.036576 2.971938 4.513504 0.977786 0.000000 2.753340 3.377936 3.063295 5.220803 2.806869 1.842973 0.000000 1.786722 2.411405 2.209250 4.552784 2.966392 2.132817 0.978749 0.000000 3.226781 4.023613 2.572071 3.640076 0.972756 1.531409 3.113912 2.981506 0.000000 3.117035 3.813983 3.549063 5.235891 3.082121 2.204368 0.962227 1.529999 3.531303 0.000000 3.913233 4.424291 3.328813 0.986916 4.399094 4.838054 5.748810 5.092165 3.696845 5.881613 0.000000 4.128076 4.445982 3.588118 1.542086 5.198844 5.558427 6.297790 5.543882 4.430508 6.475444 0.962315 0.000000 2.722431 3.225617 1.753028 2.893144 2.840878 3.112864 4.061087 3.482635 1.885946 4.585173 2.687272 3.100675 0.000000 3.031910 3.555348 2.163848 2.056501 3.296238 3.679549 4.657652 4.030863 2.404417 5.028983 1.709110 2.171717 0.988411 0.000000 3.323692 3.605853 2.349976 3.575184 3.570977 3.842802 4.733394 4.150815 2.607948 5.360902 3.177134 3.390451 0.962250 1.561429 0.000000 2.884491 3.556789 3.022081 1.735126 4.193518 4.184946 4.402968 3.771571 3.917440 4.170476 2.714211 3.134223 3.690194 3.206991 4.533825 0.000000 3.148681 3.980904 3.211915 2.112064 3.539926 3.593657 4.026248 3.584124 3.445938 3.703566 2.993337 3.643769 3.689633 3.299669 4.615930 0.982707 0.000000 1.938321 2.597516 2.218637 2.101893 3.950304 3.775836 3.748863 2.996532 3.611047 3.648436 2.967751 3.290951 3.258950 2.986085 4.070210 0.971656 1.537629 0.000000 4.133832 5.081581 4.058822 3.375424 2.735879 2.970854 3.871987 3.847489 3.079957 3.450930 3.980056 4.840153 4.149532 3.961972 5.094980 2.743689 1.764010 3.100063 0.000000 3.786542 4.746802 3.572230 3.463732 1.753454 2.088425 3.311329 3.345878 2.168916 3.093814 3.920256 4.798401 3.502201 3.501952 4.420651 3.092875 2.206913 3.200915 0.984094 0.000000 4.835936 5.770175 4.629792 3.387555 3.156598 3.624309 4.752216 4.708326 3.421970 4.386389 3.851461 4.761201 4.409236 4.075901 5.308371 3.129911 2.218813 3.663141 0.961865 1.539915 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:-.4192,-1.5253,-1.2303;-.3317,-2.3852,-1.6533;-.0246,-1.6255,-.3354;2.3233,.2934,-.3652;-1.3552,.5076,1.6762;-1.9772,.1737,.9997;-2.8439,-.4397,-.5067;-2.0457,-.8937,-.8456;-.6496,-.162,1.6853;-2.8728,.3838,-1.0036;2.8189,-.0634,.41;3.4249,-.7093,.0336;.6728,-1.4382,1.262;1.5176,-.977,1.037;.9198,-2.2445,1.7255;1.2312,.8095,-1.6109;.6822,1.4201,-1.0711;.6953,.0007,-1.6621;-.277,2.4089,.0307;-.6486,1.7485,.6585;.3655,2.9022,.5495; 1.3632898 0.9706358 0.8853333 -19.12881 -19.12803 -19.12335 -19.12234 -19.12130 -19.11529 -19.11403 -1.03072 -1.01922 -1.01717 -1.01161 -1.00880 -0.99614 -0.99425 -0.54797 -0.53793 -0.53149 -0.52896 -0.52644 -0.52238 -0.52130 -0.43586 -0.42520 -0.41434 -0.40105 -0.39357 -0.39191 -0.37607 -0.33065 -0.32802 -0.32364 -0.32283 -0.32203 -0.31615 -0.31358 0.00743 0.04509 0.05133 0.06361 0.07895 0.09921 0.10459 0.11361 0.11523 0.13946 0.14055 0.15087 0.15323 0.16345 0.16572 0.16743 0.18179 0.18921 0.19928 0.20394 0.21611 0.22658 0.22849 0.23050 0.23950 0.25364 0.25735 0.26228 0.27324 0.27638 0.28192 0.28465 0.28675 0.29630 0.30868 0.36713 0.38445 0.40668 0.43914 0.44408 0.46962 0.47900 0.51420 0.52455 0.53177 0.54387 0.55099 0.56443 0.57405 0.57519 0.59338 0.61374 0.62567 0.65847 0.66154 0.66281 0.90463 0.93492 0.95455 0.96394 0.97707 0.98559 1.01202 1.02191 1.02863 1.03201 1.04207 1.05079 1.06718 1.07315 1.08199 1.08969 1.10098 1.10614 1.10975 1.12369 1.14075 1.23172 1.23681 1.24603 1.25749 1.27356 1.28752 1.30014 1.32730 1.33797 1.36898 1.37370 1.38631 1.40952 1.42604 1.43688 1.44307 1.44735 1.47646 1.48808 1.51929 1.55134 1.56861 1.58058 1.61161 1.62267 1.64076 1.66007 1.68473 1.72707 1.72973 1.74684 1.76822 1.78557 1.81118 1.84144 2.02532 2.03362 2.03777 2.03993 2.06539 2.22350 2.24494 2.30614 2.31713 2.33249 2.35281 2.37104 2.45438 2.46674 2.55758 2.58306 2.61398 2.61931 2.63855 2.69364 2.71421 2.72741 2.73014 2.75561 2.77126 2.78846 2.80741 2.84877 3.05691 3.07668 3.08827 3.09907 3.11444 3.12131 3.12682 3.13154 3.14948 3.15388 3.16961 3.18328 3.20103 3.21323 3.29445 3.30914 3.31334 3.32932 3.34282 3.36259 3.37502 3.69258 3.70201 3.71043 3.72352 3.73390 3.74743 3.75834 3.90160 3.91143 3.92447 3.92633 3.93916 3.94858 3.95452 5.00446 5.00822 5.01267 5.02696 5.04328 5.06003 5.06400 5.36340 5.38383 5.40561 5.42811 5.44518 5.48143 5.50610 5.65713 5.66704 5.67684 5.68451 5.69405 5.72818 5.73312 49.87693 49.89226 49.90454 49.91023 49.93481 49.94196 49.97833 1-A. 3.8822 -6.1439 -0.6304 7.2949 -56.0918 -35.9542 -54.3582 -8.8776 7.4993 2.6690 -7.2904 12.8472 -5.5568 -8.8776 7.4993 2.6690 45.1732 -38.6788 -2.9813 22.6200 -10.0131 -13.4402 -0.0800 -24.9430 10.4149 5.8002 -934.9033 -414.5274 -459.2611 -136.4602 -8.8738 21.3131 36.2012 57.5704 5.0567 -223.0977 -241.6860 -117.9644 -18.7475 26.1582 -14.7593 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:-.5663,.1203,-1.8868;-.4852,.0479,-2.8459;-.1432,-.6853,-1.5148;2.3556,.4924,-.1247;-1.2326,-1.018,1.4347;-1.9199,-.659,.8361;-2.9603,.0958,-.4994;-2.1807,.1731,-1.0904;-.5649,-1.3967,.8283;-3.1825,1.0033,-.2577;2.8915,-.3234,.0199;3.5283,-.3399,-.7052;.6786,-1.869,-.4447;1.5511,-1.4393,-.2815;.8624,-2.7794,-.706;1.1396,1.7759,-.3259;.7106,1.6985,.5545;.532,1.3121,-.9347;-.0645,1.3663,2.155;-.4706,.4887,1.9578;.6266,1.1832,2.8032; 0.000000 0.965218 0.000000 0.983088 1.557631 0.000000 3.432275 3.958813 3.092493 0.000000 3.573812 4.474137 3.161811 4.193832 0.000000 3.139085 4.014345 2.946877 4.530826 0.979549 0.000000 2.767091 3.410900 3.094697 5.343813 2.822478 1.853625 0.000000 1.800947 2.443781 2.251284 4.648913 2.948500 2.114672 0.981326 0.000000 3.110153 3.948726 2.484734 3.606384 0.978293 1.542841 3.119067 2.959129 0.000000 3.205915 3.858299 3.697116 5.563171 3.279013 2.356651 0.964996 1.544702 3.713661 0.000000 3.973513 4.444403 3.419979 0.986731 4.415080 4.891694 5.889791 5.216027 3.708428 6.223419 0.000000 4.286475 4.565227 3.775632 1.550804 5.263637 5.671042 6.506526 5.744981 4.497002 6.858538 0.965168 0.000000 2.754423 3.285478 1.794885 2.913887 2.812333 3.139573 4.135864 3.572494 1.841149 4.815916 2.738952 3.244546 0.000000 3.081034 3.596416 2.227178 2.098402 3.297237 3.729016 4.770414 4.144925 2.389699 5.326678 1.770030 2.301726 0.986133 0.000000 3.441525 3.793246 2.459815 3.643060 3.474807 3.823037 4.787805 4.257421 2.510570 5.556166 3.267443 3.613639 0.964818 1.565318 0.000000 2.843829 3.460690 3.019449 1.779452 4.066112 4.079164 4.434220 3.765397 3.781944 4.391164 2.756046 3.213466 3.675875 3.241761 4.579539 0.000000 3.175052 3.964486 3.270162 2.149943 3.453983 3.543464 4.141813 3.659530 3.358882 4.037188 3.021691 3.698909 3.704950 3.354313 4.654420 0.982493 0.000000 1.879588 2.507067 2.186824 2.157209 3.762610 3.610061 3.723547 2.946225 3.413046 3.788251 3.025492 3.429274 3.221952 3.005926 4.111187 0.977253 1.548897 0.000000 4.259162 5.188849 4.205154 3.437751 2.751044 3.046885 4.128634 4.053978 3.105645 3.959135 4.019020 4.899088 4.216436 4.051984 5.121692 2.787990 1.809062 3.147269 0.000000 3.863342 4.823830 3.680267 3.510540 1.767626 2.162342 3.520071 3.509341 2.199889 3.539453 3.964682 4.875380 3.556875 3.580312 4.421877 3.076488 2.197197 3.170087 0.986894 0.000000 4.954683 5.868329 4.767562 3.469782 3.189819 3.707794 4.995594 4.905282 3.460654 4.889915 3.891866 4.800919 4.457326 4.153033 5.298329 3.225824 2.308497 3.741356 0.965108 1.549505 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:-.5696,-1.5504,-1.1346;-.4896,-2.3987,-1.5881;-.1567,-1.6727,-.2508;2.3571,.115,-.4704;-1.2495,.6435,1.6034;-1.9323,.3365,.9717;-2.9634,-.3769,-.3935;-2.183,-.8392,-.7681;-.5868,-.0761,1.6039;-3.174,.3161,-1.0312;2.8828,-.2052,.3008;3.5191,-.83,-.0682;.6503,-1.4121,1.3311;1.5282,-1.0497,1.0657;.8226,-2.123,1.9603;1.1575,.6436,-1.6737;.7277,1.3475,-1.1398;.5439,-.1148,-1.6162;-.0512,2.5241,-.0076;-.4684,1.889,.6221;.6377,2.9675,.5024; 1.3477556 0.9532779 0.8531368 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= 2.64D-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 1.52736184e+00 -2.41719471e+00 -2.48003995e-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 -0.000509715 0.002350810 0.001215453 -0.000005756 0.000062600 -0.002989126 0.000639888 -0.001856949 0.001052358 -0.000609416 0.001575154 -0.000062533 -0.000658541 -0.000133138 0.002581079 -0.002106372 0.000460069 -0.001437220 -0.002063939 -0.002074381 0.000944273 0.002622019 -0.000159822 -0.002001724 0.002752191 -0.001638375 -0.002442305 -0.001246316 0.003196186 0.001324493 0.000674481 -0.000778357 0.002248481 0.002779737 -0.000431583 -0.002061598 -0.002249447 0.000873086 0.001464478 0.000821901 -0.000233332 0.000252832 0.000310297 -0.002646107 -0.000748474 0.001675016 0.001958105 -0.000208811 -0.000855113 0.000181053 0.001483145 -0.002227037 -0.001437095 -0.002665159 -0.000970191 0.002751386 -0.000754210 -0.001090668 -0.002118626 -0.000016146 0.002316981 0.000099315 0.002820715 0.003196186 0.001664416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361220691172 -535.361222577957 -0.000001886785 -535.361222577808 0.000000000149 -535.361222600133 -0.000000022325 -535.361222600709 -0.000000000575 -535.361222600739 -0.000000000031 -535.361222600743 -0.000000000003 -535.361222601 7 5.335116193927e+02 -2.045601775824e+03 5.868081373625e+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) PT5675.800S Mon Apr 24 17:06:15 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 -0.735369 0.339436 0.408796 0.426401 -0.750804 0.372219 -0.690673 0.396507 0.378334 0.301073 -0.748567 0.318365 -0.769718 0.422585 0.346878 -0.767935 0.413621 0.356672 -0.734546 0.408596 0.308129 -0.00000 -19.13197 -19.13111 -19.12380 -19.12300 -19.12084 -19.11385 -19.11321 -1.02969 -1.01786 -1.01404 -1.01126 -1.00776 -0.99455 -0.99244 -0.54960 -0.53972 -0.53107 -0.52879 -0.52561 -0.52290 -0.51956 -0.43552 -0.42347 -0.41186 -0.39811 -0.39242 -0.39083 -0.37306 -0.33246 -0.32956 -0.32371 -0.32263 -0.32182 -0.31521 -0.31310 0.00721 0.04491 0.04999 0.06287 0.07609 0.09916 0.10563 0.11283 0.11649 0.13700 0.13964 0.15067 0.15251 0.16285 0.16329 0.16654 0.18096 0.18698 0.19821 0.20595 0.20921 0.22103 0.22812 0.23030 0.23367 0.25197 0.25954 0.26102 0.26858 0.27260 0.27656 0.28114 0.28623 0.28932 0.29992 0.35466 0.37875 0.39397 0.42995 0.43843 0.47108 0.47933 0.50166 0.51233 0.53284 0.54116 0.55529 0.56650 0.56883 0.57970 0.59336 0.60295 0.63110 0.64852 0.65124 0.66579 0.91633 0.93469 0.95759 0.97114 0.98391 0.98909 1.01075 1.02402 1.02677 1.03734 1.04710 1.05645 1.06682 1.07326 1.08024 1.08563 1.09042 1.09701 1.11291 1.11950 1.13847 1.22761 1.24589 1.25271 1.25605 1.27664 1.28750 1.29372 1.31660 1.32639 1.35421 1.36433 1.38671 1.40085 1.40778 1.42102 1.43836 1.44273 1.46629 1.48108 1.51786 1.55400 1.56707 1.59005 1.60735 1.61525 1.63127 1.66130 1.67267 1.72331 1.73449 1.75632 1.77359 1.79371 1.80544 1.83469 2.02440 2.02756 2.03320 2.03554 2.05993 2.20515 2.25494 2.29122 2.29877 2.33024 2.33847 2.35987 2.42819 2.43762 2.54444 2.56079 2.58121 2.59159 2.59951 2.68160 2.69483 2.71660 2.72103 2.74696 2.75947 2.77662 2.79691 2.83786 3.05959 3.07428 3.08075 3.08909 3.10889 3.11625 3.12814 3.12906 3.14107 3.14955 3.15461 3.17848 3.19063 3.20490 3.29090 3.30630 3.30692 3.31950 3.33515 3.35861 3.36611 3.68958 3.70425 3.70882 3.71583 3.73072 3.74349 3.74665 3.89676 3.90946 3.91338 3.91990 3.93192 3.93928 3.94497 5.00128 5.00409 5.00804 5.02607 5.02860 5.05703 5.06058 5.34552 5.36669 5.39345 5.42605 5.44130 5.47554 5.49380 5.64357 5.65204 5.66508 5.67457 5.67893 5.73370 5.73747 49.86841 49.87779 49.89886 49.90573 49.93135 49.93377 49.96799 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 -0.705321 0.338596 0.384510 0.409047 -0.764181 0.378223 -0.701551 0.387632 0.389495 0.308573 -0.738799 0.322057 -0.753104 0.407680 0.351309 -0.772465 0.405656 0.369530 -0.733966 0.406842 0.310236 -0.00000 1.24931938e+00 -2.55974510e+00 -1.96964320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1755 -6.5062 -0.5006 7.2571 -52.5033 -37.2397 -52.3629 -7.0475 9.7316 2.0130 -5.1346 10.1289 -4.9943 -7.0475 9.7316 2.0130 38.7296 -40.6354 4.2246 23.3896 -6.7229 -20.9878 -2.9571 -28.3193 9.8061 5.2618 -917.1944 -459.7704 -441.0219 -141.8413 15.6368 34.7485 37.1668 64.5663 -7.5450 -220.4888 -227.5004 -114.1923 -13.5819 27.5627 -10.6846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3612226 1.118E-9 1.385E-5 -3.5910778,-2.0481572,5.6392349,-8.9408236,-0.5885575,4.4549056 C01 [X(H14O7)] 1.2650295 -1.1937112 -2.2642091 -0.000010660 -0.000013376 0.000039785 -0.000008831 0.000003555 0.000004099 0.000021139 0.000013077 -0.000017502 0.000012700 0.000004619 0.000004356 -0.000008984 -0.000020054 -0.000008026 -0.000006762 0.000005494 -0.000009038 -0.000004310 -0.000004256 0.000013164 0.000006674 0.000018225 -0.000011745 0.000016966 -0.000004962 -0.000004969 0.000004615 0.000003224 0.000001074 -0.000005840 0.000004911 -0.000000651 -0.000007710 -0.000000609 -0.000005499 -0.000004282 0.000005310 -0.000025338 -0.000005937 -0.000005742 0.000003565 -0.000007251 0.000001749 0.000004710 -0.000033369 -0.000020788 -0.000031301 0.000012190 -0.000007931 0.000002772 0.000025360 0.000021550 0.000031843 -0.000020552 0.000003401 0.000009380 0.000017873 0.000009375 0.000004521 0.000006970 -0.000016772 -0.000005202 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:-.5663,.1203,-1.8868;-.4852,.0479,-2.8459;-.1432,-.6853,-1.5148;2.3556,.4924,-.1247;-1.2326,-1.018,1.4347;-1.9199,-.659,.8361;-2.9603,.0958,-.4994;-2.1807,.1731,-1.0904;-.5649,-1.3967,.8283;-3.1825,1.0033,-.2577;2.8915,-.3234,.0199;3.5283,-.3399,-.7052;.6786,-1.869,-.4447;1.5511,-1.4393,-.2815;.8624,-2.7794,-.706;1.1396,1.7759,-.3259;.7106,1.6985,.5545;.532,1.3121,-.9347;-.0646,1.3663,2.155;-.4706,.4887,1.9578;.6266,1.1832,2.8032; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF47 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:-.5663,.1203,-1.8868;-.4852,.0479,-2.8459;-.1432,-.6853,-1.5148;2.3556,.4924,-.1247;-1.2326,-1.018,1.4347;-1.9199,-.659,.8361;-2.9603,.0958,-.4994;-2.1807,.1731,-1.0904;-.5649,-1.3967,.8283;-3.1825,1.0033,-.2577;2.8915,-.3234,.0199;3.5283,-.3399,-.7052;.6786,-1.869,-.4447;1.5511,-1.4393,-.2815;.8624,-2.7794,-.706;1.1396,1.7759,-.3259;.7106,1.6985,.5545;.532,1.3121,-.9347;-.0645,1.3663,2.155;-.4706,.4887,1.9578;.6266,1.1832,2.8032; Optimization 7H2O-solo/ CONF47 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/CONF47/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 3 4 4 5 5 5 6 7 7 9 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 13 12 14 14 15 17 18 19 20 21 0.9652 0.9831 1.8009 1.7949 0.9867 1.7795 0.9795 0.9783 1.7676 1.8536 0.9813 0.965 1.8411 0.9652 1.77 0.9861 0.9648 0.9825 0.9773 1.8091 0.9869 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 6 6 8 4 4 12 3 3 3 9 9 14 4 4 17 17 17 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 8 10 10 12 14 14 9 14 15 14 15 15 17 18 18 20 21 21 106.1573 121.1236 104.0295 104.0038 99.8382 102.6595 91.1483 109.3721 105.0532 105.2127 94.8716 111.1605 86.2042 102.5009 123.2343 111.7975 123.9141 106.7024 98.0642 98.8 104.4373 99.3645 108.7949 105.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 5 1 5 11 16 5 1 11 5 1 5 11 16 5 3 4 6 8 9 14 17 20 3 4 6 8 9 14 17 20 13 16 7 7 13 13 19 19 13 16 7 7 13 13 19 19 4 3 3 5 8 18 3 1 4 3 3 5 8 18 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.1108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7848 170.0503 167.5269 173.0977 167.1473 175.0032 174.3591 168.2488 173.6566 183.3103 181.2642 174.9166 183.7392 176.3236 177.8138 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 2 2 2 8 8 8 9 9 20 20 6 6 6 20 20 20 6 6 9 9 4 4 4 12 12 12 12 12 14 14 4 4 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 19 19 19 19 6 10 6 10 9 14 15 9 14 15 8 10 8 10 3 14 15 3 14 15 17 21 17 21 3 9 15 3 9 15 17 18 17 18 20 21 20 21 150.115 -101.7253 32.2315 140.3912 -155.8784 93.1761 -27.7553 -23.258 -134.2035 104.8651 -27.2296 -132.3615 76.8218 -28.3101 21.8801 122.8287 -105.2035 -80.0133 20.9353 152.9031 -70.8626 176.9173 35.3969 -76.8232 27.636 -60.0735 158.548 -79.0414 -166.7509 51.8706 -171.0474 83.6329 76.8924 -28.4272 -69.2882 39.4017 30.9058 139.5957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00089 0.00108 0.00157 0.00167 0.00224 0.00329 0.00362 0.00394 0.00466 0.00610 0.00681 0.00733 0.00786 0.00869 0.00988 0.01034 0.01055 0.01138 0.01182 0.01215 0.01243 0.01364 0.01423 0.01481 0.01564 0.01658 0.01682 0.01879 0.01938 0.02107 0.02163 0.02218 0.03123 0.04469 0.05086 0.05442 0.05656 0.06197 0.06550 0.07203 0.08174 0.26903 0.43057 0.43290 0.43513 0.44548 0.45199 0.45397 0.46487 0.46888 0.47866 0.52647 0.52691 0.52712 0.52720 0.52790 Angle between quadratic step and forces= 70.63 degrees. 1 2 3 0.00210364 0.00000327 0.00000000 0.00000277 0.00000092 0.00000092 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 A40 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 1.82400 1.85777 3.40330 3.39184 1.86465 3.36268 1.85108 1.84870 3.34033 3.50284 1.85444 1.82358 3.47927 1.82390 3.34487 1.86352 1.82324 1.85664 1.84674 3.41863 1.86496 1.82379 1.85279 2.11400 1.81566 1.81521 1.74251 1.79175 1.59084 1.90890 1.83352 1.83631 1.65582 1.94012 1.50455 1.78898 2.15084 1.95123 2.16271 1.86231 1.71154 1.72438 1.82277 1.73424 1.89883 1.83398 2.95154 2.99821 2.96794 2.92390 3.02112 2.91727 3.05438 3.04314 2.93650 3.03088 3.19937 3.16366 3.05287 3.20685 3.07743 3.10344 2.62000 -1.77544 0.56255 2.45029 -2.72059 1.62623 -0.48442 -0.40593 -2.34229 1.83024 -0.47525 -2.31014 1.34079 -0.49410 0.38188 2.14377 -1.83615 -1.39650 0.36539 2.66866 -1.23679 3.08779 0.61779 -1.34082 0.48234 -1.04848 2.76718 -1.37953 -2.91035 0.90531 -2.98534 1.45967 1.34203 -0.49615 -1.20931 0.68769 0.53941 2.43640 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00157 -0.00060 -0.00003 0.00032 0.00002 0.00006 0.00111 -0.00023 0.00009 0.00000 -0.00074 0.00000 0.00021 -0.00001 -0.00001 -0.00003 -0.00010 0.00077 -0.00008 0.00002 0.00011 -0.00115 0.00270 0.00020 -0.00110 -0.00048 -0.00065 -0.00054 -0.00004 -0.00009 0.00037 -0.00116 -0.00005 0.00047 0.00249 -0.00079 -0.00187 0.00011 -0.00077 0.00004 0.00003 -0.00065 -0.00287 -0.00020 -0.00027 -0.00041 0.00087 0.00007 0.00057 -0.00031 0.00021 0.00005 -0.00148 -0.00009 0.00085 -0.00003 0.00051 -0.00086 -0.00052 -0.00032 -0.00028 -0.00103 -0.00211 -0.00287 0.00167 0.00260 -0.00006 0.00229 0.00321 0.00055 0.00270 0.00295 0.00206 0.00231 -0.00210 -0.00148 -0.00469 -0.00101 -0.00040 -0.00361 0.00114 0.00455 0.00096 0.00437 0.00001 0.00007 0.00320 0.00016 0.00022 0.00335 -0.00097 -0.00087 0.00026 0.00035 -0.00109 -0.00232 -0.00126 -0.00249 -0.00001 -0.00004 -0.00157 -0.00060 -0.00003 0.00032 0.00002 0.00006 0.00111 -0.00023 0.00009 0.00000 -0.00074 0.00000 0.00021 -0.00001 -0.00001 -0.00003 -0.00010 0.00077 -0.00008 0.00002 0.00011 -0.00115 0.00270 0.00020 -0.00110 -0.00048 -0.00065 -0.00054 -0.00004 -0.00009 0.00037 -0.00116 -0.00005 0.00047 0.00249 -0.00079 -0.00186 0.00010 -0.00077 0.00004 0.00003 -0.00065 -0.00287 -0.00020 -0.00027 -0.00041 0.00087 0.00007 0.00057 -0.00031 0.00021 0.00005 -0.00148 -0.00009 0.00085 -0.00003 0.00051 -0.00086 -0.00051 -0.00031 -0.00028 -0.00104 -0.00211 -0.00287 0.00167 0.00260 -0.00006 0.00229 0.00321 0.00055 0.00270 0.00295 0.00206 0.00231 -0.00210 -0.00148 -0.00469 -0.00101 -0.00040 -0.00361 0.00114 0.00455 0.00096 0.00437 0.00001 0.00007 0.00320 0.00016 0.00022 0.00335 -0.00097 -0.00087 0.00026 0.00035 -0.00109 -0.00231 -0.00126 -0.00249 1.82399 1.85773 3.40173 3.39124 1.86462 3.36300 1.85110 1.84876 3.34144 3.50261 1.85453 1.82358 3.47853 1.82390 3.34509 1.86351 1.82323 1.85661 1.84665 3.41940 1.86488 1.82381 1.85291 2.11286 1.81836 1.81541 1.74141 1.79126 1.59019 1.90836 1.83348 1.83622 1.65619 1.93896 1.50449 1.78945 2.15334 1.95044 2.16084 1.86241 1.71077 1.72442 1.82281 1.73359 1.89596 1.83378 2.95127 2.99780 2.96880 2.92396 3.02169 2.91696 3.05459 3.04319 2.93501 3.03079 3.20022 3.16362 3.05338 3.20599 3.07691 3.10312 2.61972 -1.77648 0.56043 2.44742 -2.71892 1.62883 -0.48448 -0.40364 -2.33908 1.83080 -0.47254 -2.30719 1.34286 -0.49179 0.37978 2.14228 -1.84084 -1.39750 0.36499 2.66506 -1.23564 3.09234 0.61876 -1.33645 0.48234 -1.04841 2.77038 -1.37938 -2.91013 0.90866 -2.98631 1.45880 1.34228 -0.49580 -1.21040 0.68537 0.53814 2.43391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.007372 0.002104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.102377e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.9304773374 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) -0.0182656215 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965218 0.000000 0.983088 1.557631 0.000000 3.432275 3.958813 3.092493 0.000000 3.573812 4.474137 3.161811 4.193832 0.000000 3.139085 4.014345 2.946877 4.530826 0.979549 0.000000 2.767091 3.410900 3.094697 5.343813 2.822478 1.853625 0.000000 1.800947 2.443781 2.251284 4.648913 2.948500 2.114672 0.981326 0.000000 3.110153 3.948726 2.484734 3.606384 0.978293 1.542841 3.119067 2.959129 0.000000 3.205915 3.858299 3.697116 5.563171 3.279013 2.356651 0.964996 1.544702 3.713661 0.000000 3.973513 4.444403 3.419979 0.986731 4.415080 4.891694 5.889791 5.216027 3.708428 6.223419 0.000000 4.286475 4.565227 3.775632 1.550804 5.263637 5.671042 6.506526 5.744981 4.497002 6.858538 0.965168 0.000000 2.754423 3.285478 1.794885 2.913887 2.812333 3.139573 4.135864 3.572494 1.841149 4.815916 2.738952 3.244546 0.000000 3.081034 3.596416 2.227178 2.098402 3.297237 3.729016 4.770414 4.144925 2.389699 5.326678 1.770030 2.301726 0.986133 0.000000 3.441525 3.793246 2.459815 3.643060 3.474807 3.823037 4.787805 4.257421 2.510570 5.556166 3.267443 3.613639 0.964818 1.565318 0.000000 2.843829 3.460690 3.019449 1.779452 4.066112 4.079164 4.434220 3.765397 3.781944 4.391164 2.756046 3.213466 3.675875 3.241761 4.579539 0.000000 3.175052 3.964486 3.270162 2.149943 3.453983 3.543464 4.141813 3.659530 3.358882 4.037188 3.021691 3.698909 3.704950 3.354313 4.654420 0.982493 0.000000 1.879588 2.507067 2.186824 2.157209 3.762610 3.610061 3.723547 2.946225 3.413046 3.788251 3.025492 3.429274 3.221952 3.005926 4.111187 0.977253 1.548897 0.000000 4.259162 5.188849 4.205154 3.437751 2.751044 3.046885 4.128634 4.053978 3.105645 3.959135 4.019020 4.899088 4.216436 4.051984 5.121692 2.787990 1.809062 3.147269 0.000000 3.863342 4.823830 3.680267 3.510540 1.767626 2.162342 3.520071 3.509341 2.199889 3.539453 3.964682 4.875380 3.556875 3.580312 4.421877 3.076488 2.197197 3.170087 0.986894 0.000000 4.954683 5.868329 4.767562 3.469782 3.189819 3.707794 4.995594 4.905282 3.460654 4.889915 3.891866 4.800919 4.457326 4.153033 5.298329 3.225824 2.308497 3.741356 0.965108 1.549505 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:-.5696,-1.5504,-1.1346;-.4896,-2.3987,-1.5881;-.1567,-1.6727,-.2508;2.3571,.115,-.4704;-1.2495,.6435,1.6034;-1.9323,.3365,.9717;-2.9634,-.3769,-.3935;-2.183,-.8392,-.7681;-.5868,-.0761,1.6039;-3.174,.3161,-1.0312;2.8828,-.2052,.3008;3.5191,-.83,-.0682;.6503,-1.4121,1.3311;1.5282,-1.0497,1.0657;.8226,-2.123,1.9603;1.1575,.6436,-1.6737;.7277,1.3475,-1.1398;.5439,-.1148,-1.6162;-.0512,2.5241,-.0076;-.4684,1.889,.6221;.6377,2.9675,.5024; 1.3477556 0.9532779 0.8531368 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= 2.64D-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 -535.361222600754 -535.361222601 1 5.335116239578e+02 -2.045601775930e+03 5.868081329040e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D+01 1.43D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.25D+00 1.60D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.24D-02 1.57D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.28D-05 6.43D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.99D-08 2.09D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.57D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.03D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.911 -0.311 76.085 1.049 -0.364 73.963 71.963 -0.792 71.205 1.324 -0.450 68.696 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1835S Mon Apr 24 17:10:06 2023 -19.13197 -19.13111 -19.12380 -19.12300 -19.12084 -19.11385 -19.11321 -1.02969 -1.01786 -1.01404 -1.01126 -1.00776 -0.99455 -0.99244 -0.54960 -0.53972 -0.53107 -0.52879 -0.52561 -0.52290 -0.51956 -0.43552 -0.42347 -0.41186 -0.39811 -0.39242 -0.39083 -0.37306 -0.33246 -0.32956 -0.32371 -0.32263 -0.32182 -0.31521 -0.31310 0.00721 0.04491 0.04999 0.06287 0.07609 0.09916 0.10563 0.11283 0.11649 0.13700 0.13964 0.15067 0.15251 0.16285 0.16329 0.16654 0.18096 0.18698 0.19821 0.20595 0.20921 0.22103 0.22812 0.23030 0.23367 0.25197 0.25954 0.26102 0.26858 0.27260 0.27656 0.28114 0.28623 0.28932 0.29992 0.35466 0.37875 0.39397 0.42995 0.43843 0.47108 0.47933 0.50166 0.51233 0.53284 0.54116 0.55529 0.56650 0.56883 0.57970 0.59336 0.60295 0.63110 0.64852 0.65124 0.66579 0.91633 0.93469 0.95759 0.97114 0.98391 0.98909 1.01075 1.02402 1.02677 1.03734 1.04710 1.05645 1.06682 1.07326 1.08024 1.08563 1.09042 1.09701 1.11291 1.11950 1.13847 1.22761 1.24589 1.25271 1.25605 1.27664 1.28750 1.29372 1.31660 1.32639 1.35421 1.36433 1.38671 1.40085 1.40778 1.42102 1.43836 1.44273 1.46629 1.48108 1.51786 1.55400 1.56707 1.59005 1.60735 1.61525 1.63127 1.66130 1.67267 1.72331 1.73449 1.75632 1.77359 1.79371 1.80544 1.83469 2.02440 2.02756 2.03320 2.03554 2.05993 2.20515 2.25494 2.29122 2.29877 2.33024 2.33847 2.35987 2.42819 2.43762 2.54444 2.56079 2.58121 2.59159 2.59951 2.68160 2.69483 2.71660 2.72103 2.74696 2.75947 2.77662 2.79691 2.83786 3.05959 3.07428 3.08075 3.08909 3.10889 3.11625 3.12814 3.12906 3.14107 3.14955 3.15461 3.17848 3.19063 3.20490 3.29090 3.30630 3.30692 3.31950 3.33515 3.35861 3.36611 3.68958 3.70425 3.70882 3.71583 3.73072 3.74349 3.74665 3.89676 3.90946 3.91338 3.91990 3.93192 3.93928 3.94497 5.00128 5.00409 5.00804 5.02607 5.02860 5.05703 5.06058 5.34552 5.36669 5.39345 5.42605 5.44130 5.47554 5.49380 5.64357 5.65204 5.66508 5.67457 5.67893 5.73370 5.73747 49.86841 49.87779 49.89886 49.90573 49.93135 49.93377 49.96799 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 -0.705321 0.338596 0.384510 0.409047 -0.764181 0.378223 -0.701551 0.387632 0.389495 0.308573 -0.738800 0.322057 -0.753104 0.407680 0.351309 -0.772465 0.405657 0.369530 -0.733966 0.406842 0.310236 -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 0.017785 0.003538 -0.005345 -0.007696 0.005885 0.002721 -0.016888 0.00000 1.24931942e+00 -2.55974520e+00 -1.96964451e-01 7.79107359e+01 -3.11369150e-01 7.60850344e+01 1.04920696e+00 -3.63851984e-01 7.39632457e+01 -7.9831 -0.0005 -0.0003 0.0005 10.1163 17.0345 35.0656 47.4167 51.3269 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 34.7401 47.1118 51.2734 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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:-.5663,.1203,-1.8868;-.4852,.0479,-2.8459;-.1432,-.6853,-1.5148;2.3556,.4924,-.1247;-1.2326,-1.018,1.4347;-1.9199,-.659,.8361;-2.9603,.0958,-.4994;-2.1807,.1731,-1.0904;-.5649,-1.3967,.8283;-3.1825,1.0033,-.2577;2.8915,-.3234,.0199;3.5283,-.3399,-.7052;.6786,-1.869,-.4447;1.5511,-1.4393,-.2815;.8624,-2.7794,-.706;1.1396,1.7759,-.3259;.7106,1.6985,.5545;.532,1.3121,-.9347;-.0646,1.3663,2.155;-.4706,.4887,1.9578;.6266,1.1832,2.8032; 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:-.5663,.1203,-1.8868;-.4852,.0479,-2.8459;-.1432,-.6853,-1.5148;2.3556,.4924,-.1247;-1.2326,-1.018,1.4347;-1.9199,-.659,.8361;-2.9603,.0958,-.4994;-2.1807,.1731,-1.0904;-.5649,-1.3967,.8283;-3.1825,1.0033,-.2577;2.8915,-.3234,.0199;3.5283,-.3399,-.7052;.6786,-1.869,-.4447;1.5511,-1.4393,-.2815;.8624,-2.7794,-.706;1.1396,1.7759,-.3259;.7106,1.6985,.5545;.532,1.3121,-.9347;-.0645,1.3663,2.155;-.4706,.4887,1.9578;.6266,1.1832,2.8032; 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/ CONF47 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 35 389.9304773374 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) -0.0182656215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965218 0.000000 0.983088 1.557631 0.000000 3.432275 3.958813 3.092493 0.000000 3.573812 4.474137 3.161811 4.193832 0.000000 3.139085 4.014345 2.946877 4.530826 0.979549 0.000000 2.767091 3.410900 3.094697 5.343813 2.822478 1.853625 0.000000 1.800947 2.443781 2.251284 4.648913 2.948500 2.114672 0.981326 0.000000 3.110153 3.948726 2.484734 3.606384 0.978293 1.542841 3.119067 2.959129 0.000000 3.205915 3.858299 3.697116 5.563171 3.279013 2.356651 0.964996 1.544702 3.713661 0.000000 3.973513 4.444403 3.419979 0.986731 4.415080 4.891694 5.889791 5.216027 3.708428 6.223419 0.000000 4.286475 4.565227 3.775632 1.550804 5.263637 5.671042 6.506526 5.744981 4.497002 6.858538 0.965168 0.000000 2.754423 3.285478 1.794885 2.913887 2.812333 3.139573 4.135864 3.572494 1.841149 4.815916 2.738952 3.244546 0.000000 3.081034 3.596416 2.227178 2.098402 3.297237 3.729016 4.770414 4.144925 2.389699 5.326678 1.770030 2.301726 0.986133 0.000000 3.441525 3.793246 2.459815 3.643060 3.474807 3.823037 4.787805 4.257421 2.510570 5.556166 3.267443 3.613639 0.964818 1.565318 0.000000 2.843829 3.460690 3.019449 1.779452 4.066112 4.079164 4.434220 3.765397 3.781944 4.391164 2.756046 3.213466 3.675875 3.241761 4.579539 0.000000 3.175052 3.964486 3.270162 2.149943 3.453983 3.543464 4.141813 3.659530 3.358882 4.037188 3.021691 3.698909 3.704950 3.354313 4.654420 0.982493 0.000000 1.879588 2.507067 2.186824 2.157209 3.762610 3.610061 3.723547 2.946225 3.413046 3.788251 3.025492 3.429274 3.221952 3.005926 4.111187 0.977253 1.548897 0.000000 4.259162 5.188849 4.205154 3.437751 2.751044 3.046885 4.128634 4.053978 3.105645 3.959135 4.019020 4.899088 4.216436 4.051984 5.121692 2.787990 1.809062 3.147269 0.000000 3.863342 4.823830 3.680267 3.510540 1.767626 2.162342 3.520071 3.509341 2.199889 3.539453 3.964682 4.875380 3.556875 3.580312 4.421877 3.076488 2.197197 3.170087 0.986894 0.000000 4.954683 5.868329 4.767562 3.469782 3.189819 3.707794 4.995594 4.905282 3.460654 4.889915 3.891866 4.800919 4.457326 4.153033 5.298329 3.225824 2.308497 3.741356 0.965108 1.549505 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:-.5696,-1.5504,-1.1346;-.4896,-2.3987,-1.5881;-.1567,-1.6727,-.2508;2.3571,.115,-.4704;-1.2495,.6435,1.6034;-1.9323,.3365,.9717;-2.9634,-.3769,-.3935;-2.183,-.8392,-.7681;-.5868,-.0761,1.6039;-3.174,.3161,-1.0312;2.8828,-.2052,.3008;3.5191,-.83,-.0682;.6503,-1.4121,1.3311;1.5282,-1.0497,1.0657;.8226,-2.123,1.9603;1.1575,.6436,-1.6737;.7277,1.3475,-1.1398;.5439,-.1148,-1.6162;-.0512,2.5241,-.0076;-.4684,1.889,.6221;.6377,2.9675,.5024; 1.3477556 0.9532779 0.8531368 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= 2.64D-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 -535.361222600750 -535.361222601 1 5.335116171644e+02 -2.045601773805e+03 5.868081375721e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51.900S Mon Apr 24 17:10:13 2023 -19.13197 -19.13111 -19.12380 -19.12300 -19.12084 -19.11385 -19.11321 -1.02969 -1.01786 -1.01404 -1.01126 -1.00776 -0.99455 -0.99244 -0.54960 -0.53972 -0.53107 -0.52879 -0.52561 -0.52290 -0.51956 -0.43552 -0.42347 -0.41186 -0.39811 -0.39242 -0.39083 -0.37306 -0.33246 -0.32956 -0.32371 -0.32263 -0.32182 -0.31521 -0.31310 0.00721 0.04491 0.04999 0.06287 0.07609 0.09916 0.10563 0.11283 0.11649 0.13700 0.13964 0.15067 0.15251 0.16285 0.16329 0.16654 0.18096 0.18698 0.19821 0.20595 0.20921 0.22103 0.22812 0.23030 0.23367 0.25197 0.25954 0.26102 0.26858 0.27260 0.27656 0.28114 0.28623 0.28932 0.29992 0.35466 0.37875 0.39397 0.42995 0.43843 0.47108 0.47933 0.50166 0.51233 0.53284 0.54116 0.55529 0.56650 0.56883 0.57970 0.59336 0.60295 0.63110 0.64852 0.65124 0.66579 0.91633 0.93469 0.95759 0.97114 0.98391 0.98909 1.01075 1.02402 1.02677 1.03734 1.04710 1.05645 1.06682 1.07326 1.08024 1.08563 1.09042 1.09701 1.11291 1.11950 1.13847 1.22761 1.24589 1.25271 1.25605 1.27664 1.28750 1.29372 1.31660 1.32639 1.35421 1.36433 1.38671 1.40085 1.40778 1.42102 1.43836 1.44273 1.46629 1.48108 1.51786 1.55400 1.56707 1.59005 1.60735 1.61525 1.63127 1.66130 1.67267 1.72331 1.73449 1.75632 1.77359 1.79371 1.80544 1.83469 2.02440 2.02756 2.03320 2.03554 2.05993 2.20515 2.25494 2.29122 2.29877 2.33024 2.33847 2.35987 2.42819 2.43762 2.54444 2.56079 2.58121 2.59159 2.59951 2.68160 2.69483 2.71660 2.72103 2.74696 2.75947 2.77662 2.79691 2.83786 3.05959 3.07428 3.08075 3.08909 3.10889 3.11625 3.12814 3.12906 3.14107 3.14955 3.15461 3.17848 3.19063 3.20490 3.29090 3.30630 3.30692 3.31950 3.33515 3.35861 3.36611 3.68958 3.70425 3.70882 3.71583 3.73072 3.74349 3.74665 3.89676 3.90946 3.91338 3.91990 3.93192 3.93928 3.94497 5.00128 5.00409 5.00804 5.02607 5.02860 5.05703 5.06058 5.34552 5.36669 5.39345 5.42605 5.44130 5.47554 5.49380 5.64357 5.65204 5.66508 5.67457 5.67893 5.73370 5.73747 49.86841 49.87779 49.89886 49.90573 49.93135 49.93377 49.96799 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 -0.705321 0.338596 0.384510 0.409047 -0.764181 0.378223 -0.701551 0.387632 0.389495 0.308573 -0.738799 0.322057 -0.753104 0.407680 0.351309 -0.772465 0.405656 0.369530 -0.733966 0.406842 0.310236 -0.00000 3.1755 -6.5062 -0.5006 7.2571 -52.5033 -37.2397 -52.3629 -7.0475 9.7316 2.0130 -5.1346 10.1289 -4.9943 -7.0475 9.7316 2.0130 38.7296 -40.6354 4.2246 23.3896 -6.7229 -20.9878 -2.9571 -28.3193 9.8061 5.2618 -917.1945 -459.7704 -441.0219 -141.8413 15.6368 34.7485 37.1668 64.5663 -7.5450 -220.4888 -227.5004 -114.1923 -13.5819 27.5627 -10.6846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF47water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612226 RMSD=1.362e-09 Dipole=1.2650295,-1.1937112,-2.264209 Quadrupole=-3.5910775,-2.0481572,5.6392347,-8.9408234,-0.5885575,4.4549054 PG=C01 [X(H14O7)] 0 -0.566281762 0.1203470065 -1.8867974836 0 -0.4852119011 0.047871901 -2.8458701716 0 -0.1432459741 -0.6853476124 -1.5148314075 0 2.3555807483 0.4923814845 -0.1247473273 0 -1.2326068428 -1.0180123434 1.434690116 0 -1.9198701478 -0.6589789174 0.8361246362 0 -2.9603105401 0.0958269105 -0.4994198738 0 -2.1807108784 0.1730659307 -1.0904007563 0 -0.5648720393 -1.3967298257 0.8282583016 0 -3.1824853625 1.0032667769 -0.2577426291 0 2.8915485456 -0.3233798755 0.0198543095 0 3.5283480951 -0.3398662575 -0.7052407664 0 0.678619838 -1.8690054832 -0.444735972 0 1.5510826934 -1.4393276332 -0.2815088489 0 0.8624435437 -2.7794035792 -0.7059986646 0 1.1396313419 1.7759099566 -0.3259205029 0 0.7105535302 1.6985009168 0.5545292263 0 0.5319686383 1.312091403 -0.9347246088 0 -0.0645503049 1.3663142677 2.1550204645 0 -0.4705607541 0.4887035782 1.9577520477 0 0.6266424484 1.183188551 2.8032113426 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:-.5663,.1203,-1.8868;-.4852,.0479,-2.8459;-.1432,-.6853,-1.5148;2.3556,.4924,-.1247;-1.2326,-1.018,1.4347;-1.9199,-.659,.8361;-2.9603,.0958,-.4994;-2.1807,.1731,-1.0904;-.5649,-1.3967,.8283;-3.1825,1.0033,-.2577;2.8915,-.3234,.0199;3.5283,-.3399,-.7052;.6786,-1.869,-.4447;1.5511,-1.4393,-.2815;.8624,-2.7794,-.706;1.1396,1.7759,-.3259;.7106,1.6985,.5545;.532,1.3121,-.9347;-.0645,1.3663,2.155;-.4706,.4887,1.9578;.6266,1.1832,2.8032; 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/ CONF47 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 35 389.9304773374 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) -0.0182656215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965218 0.000000 0.983088 1.557631 0.000000 3.432275 3.958813 3.092493 0.000000 3.573812 4.474137 3.161811 4.193832 0.000000 3.139085 4.014345 2.946877 4.530826 0.979549 0.000000 2.767091 3.410900 3.094697 5.343813 2.822478 1.853625 0.000000 1.800947 2.443781 2.251284 4.648913 2.948500 2.114672 0.981326 0.000000 3.110153 3.948726 2.484734 3.606384 0.978293 1.542841 3.119067 2.959129 0.000000 3.205915 3.858299 3.697116 5.563171 3.279013 2.356651 0.964996 1.544702 3.713661 0.000000 3.973513 4.444403 3.419979 0.986731 4.415080 4.891694 5.889791 5.216027 3.708428 6.223419 0.000000 4.286475 4.565227 3.775632 1.550804 5.263637 5.671042 6.506526 5.744981 4.497002 6.858538 0.965168 0.000000 2.754423 3.285478 1.794885 2.913887 2.812333 3.139573 4.135864 3.572494 1.841149 4.815916 2.738952 3.244546 0.000000 3.081034 3.596416 2.227178 2.098402 3.297237 3.729016 4.770414 4.144925 2.389699 5.326678 1.770030 2.301726 0.986133 0.000000 3.441525 3.793246 2.459815 3.643060 3.474807 3.823037 4.787805 4.257421 2.510570 5.556166 3.267443 3.613639 0.964818 1.565318 0.000000 2.843829 3.460690 3.019449 1.779452 4.066112 4.079164 4.434220 3.765397 3.781944 4.391164 2.756046 3.213466 3.675875 3.241761 4.579539 0.000000 3.175052 3.964486 3.270162 2.149943 3.453983 3.543464 4.141813 3.659530 3.358882 4.037188 3.021691 3.698909 3.704950 3.354313 4.654420 0.982493 0.000000 1.879588 2.507067 2.186824 2.157209 3.762610 3.610061 3.723547 2.946225 3.413046 3.788251 3.025492 3.429274 3.221952 3.005926 4.111187 0.977253 1.548897 0.000000 4.259162 5.188849 4.205154 3.437751 2.751044 3.046885 4.128634 4.053978 3.105645 3.959135 4.019020 4.899088 4.216436 4.051984 5.121692 2.787990 1.809062 3.147269 0.000000 3.863342 4.823830 3.680267 3.510540 1.767626 2.162342 3.520071 3.509341 2.199889 3.539453 3.964682 4.875380 3.556875 3.580312 4.421877 3.076488 2.197197 3.170087 0.986894 0.000000 4.954683 5.868329 4.767562 3.469782 3.189819 3.707794 4.995594 4.905282 3.460654 4.889915 3.891866 4.800919 4.457326 4.153033 5.298329 3.225824 2.308497 3.741356 0.965108 1.549505 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:-.5696,-1.5504,-1.1346;-.4896,-2.3987,-1.5881;-.1567,-1.6727,-.2508;2.3571,.115,-.4704;-1.2495,.6435,1.6034;-1.9323,.3365,.9717;-2.9634,-.3769,-.3935;-2.183,-.8392,-.7681;-.5868,-.0761,1.6039;-3.174,.3161,-1.0312;2.8828,-.2052,.3008;3.5191,-.83,-.0682;.6503,-1.4121,1.3311;1.5282,-1.0497,1.0657;.8226,-2.123,1.9603;1.1575,.6436,-1.6737;.7277,1.3475,-1.1398;.5439,-.1148,-1.6162;-.0512,2.5241,-.0076;-.4684,1.889,.6221;.6377,2.9675,.5024; 1.3477556 0.9532779 0.8531368 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= 2.64D-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 -535.361222600750 -535.361222601 1 5.335116171644e+02 -2.045601773805e+03 5.868081375721e+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 7.8172 158.60 0.0138 0.000 35 36 0.69103 -535.073946019 2 Singlet-A 7.8745 157.45 0.0639 0.000 34 36 0.68628 3 Singlet-A 8.0263 154.47 0.0372 0.000 30 36 -0.11866 32 36 0.27615 33 36 0.60842 33 38 0.12115 4 Singlet-A 8.0620 153.79 0.0495 0.000 31 36 -0.37002 31 37 0.14427 32 36 0.51821 33 36 -0.21446 5 Singlet-A 8.0636 153.76 0.0654 0.000 30 36 -0.10848 31 36 0.55543 32 36 0.31684 32 37 0.13618 33 36 -0.18811 6 Singlet-A 8.2022 151.16 0.2083 0.000 30 36 0.66211 31 36 0.10377 7 Singlet-A 8.2567 150.16 0.0708 0.000 29 36 0.68187 8 Singlet-A 8.9422 138.65 0.0186 0.000 33 36 0.12714 33 38 -0.26796 34 37 -0.20786 35 36 -0.10855 35 38 0.56082 9 Singlet-A 8.9470 138.58 0.0192 0.000 32 36 -0.13209 32 37 0.21910 34 37 0.44130 34 40 -0.11006 35 37 -0.38815 35 38 0.17659 10 Singlet-A 8.9732 138.17 0.0084 0.000 31 37 0.17866 34 37 0.35259 35 37 0.51459 11 Singlet-A 9.0931 136.35 0.0362 0.000 31 36 -0.10999 31 40 -0.10139 32 36 -0.11114 32 37 0.53562 34 37 -0.19290 34 38 -0.28609 35 37 0.15527 12 Singlet-A 9.1220 135.92 0.0223 0.000 31 37 0.15040 32 37 0.22212 33 38 0.26337 34 37 -0.13520 34 38 0.51617 35 38 0.17611 13 Singlet-A 9.1323 135.76 0.0048 0.000 31 36 0.11591 31 37 0.50655 31 40 0.12682 33 38 0.17435 34 37 -0.15218 34 38 -0.28612 35 37 -0.16110 14 Singlet-A 9.1693 135.22 0.0301 0.000 31 37 -0.20512 32 37 -0.11649 33 37 -0.18836 33 38 0.48055 34 37 0.14155 34 38 -0.19561 35 38 0.27059 15 Singlet-A 9.2689 133.76 0.0090 0.000 31 37 -0.18547 33 37 0.63434 33 38 0.11655 16 Singlet-A 9.2809 133.59 0.0350 0.000 28 36 -0.13481 29 36 0.11825 29 37 0.27903 29 38 0.10240 29 39 0.11406 30 37 0.42176 30 38 0.11474 30 39 0.10337 31 38 -0.22025 31 39 -0.14800 33 37 -0.12725 35 39 -0.15187 17 Singlet-A 9.3585 132.48 0.0154 0.000 29 37 0.22469 29 38 -0.14385 29 39 0.13832 30 36 0.12057 30 37 -0.18758 30 38 0.42484 30 39 -0.11519 30 40 -0.11174 31 38 -0.17919 33 39 0.10240 35 39 0.26292 18 Singlet-A 9.3687 132.34 0.0505 0.000 28 36 0.42701 29 37 0.14690 29 38 0.11297 30 37 -0.10789 32 38 0.36195 34 39 -0.25330 35 39 -0.19759 19 Singlet-A 9.4029 131.86 0.0073 0.000 29 37 0.23951 29 38 0.13967 30 37 0.19344 31 38 0.35636 35 39 0.43547 20 Singlet-A 9.4382 131.36 0.0251 0.000 28 36 -0.20609 29 38 0.10111 30 38 -0.16332 31 38 -0.25443 32 38 0.46399 34 39 0.24429 35 39 0.19415 PT1891.100S Mon Apr 24 17:14:12 2023 -19.13197 -19.13111 -19.12380 -19.12300 -19.12084 -19.11385 -19.11321 -1.02969 -1.01786 -1.01404 -1.01126 -1.00776 -0.99455 -0.99244 -0.54960 -0.53972 -0.53107 -0.52879 -0.52561 -0.52290 -0.51956 -0.43552 -0.42347 -0.41186 -0.39811 -0.39242 -0.39083 -0.37306 -0.33246 -0.32956 -0.32371 -0.32263 -0.32182 -0.31521 -0.31310 0.00721 0.04491 0.04999 0.06287 0.07609 0.09916 0.10563 0.11283 0.11649 0.13700 0.13964 0.15067 0.15251 0.16285 0.16329 0.16654 0.18096 0.18698 0.19821 0.20595 0.20921 0.22103 0.22812 0.23030 0.23367 0.25197 0.25954 0.26102 0.26858 0.27260 0.27656 0.28114 0.28623 0.28932 0.29992 0.35466 0.37875 0.39397 0.42995 0.43843 0.47108 0.47933 0.50166 0.51233 0.53284 0.54116 0.55529 0.56650 0.56883 0.57970 0.59336 0.60295 0.63110 0.64852 0.65124 0.66579 0.91633 0.93469 0.95759 0.97114 0.98391 0.98909 1.01075 1.02402 1.02677 1.03734 1.04710 1.05645 1.06682 1.07326 1.08024 1.08563 1.09042 1.09701 1.11291 1.11950 1.13847 1.22761 1.24589 1.25271 1.25605 1.27664 1.28750 1.29372 1.31660 1.32639 1.35421 1.36433 1.38671 1.40085 1.40778 1.42102 1.43836 1.44273 1.46629 1.48108 1.51786 1.55400 1.56707 1.59005 1.60735 1.61525 1.63127 1.66130 1.67267 1.72331 1.73449 1.75632 1.77359 1.79371 1.80544 1.83469 2.02440 2.02756 2.03320 2.03554 2.05993 2.20515 2.25494 2.29122 2.29877 2.33024 2.33847 2.35987 2.42819 2.43762 2.54444 2.56079 2.58121 2.59159 2.59951 2.68160 2.69483 2.71660 2.72103 2.74696 2.75947 2.77662 2.79691 2.83786 3.05959 3.07428 3.08075 3.08909 3.10889 3.11625 3.12814 3.12906 3.14107 3.14955 3.15461 3.17848 3.19063 3.20490 3.29090 3.30630 3.30692 3.31950 3.33515 3.35861 3.36611 3.68958 3.70425 3.70882 3.71583 3.73072 3.74349 3.74665 3.89676 3.90946 3.91338 3.91990 3.93192 3.93928 3.94497 5.00128 5.00409 5.00804 5.02607 5.02860 5.05703 5.06058 5.34552 5.36669 5.39345 5.42605 5.44130 5.47554 5.49380 5.64357 5.65204 5.66508 5.67457 5.67893 5.73370 5.73747 49.86841 49.87779 49.89886 49.90573 49.93135 49.93377 49.96799 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 -0.705321 0.338596 0.384510 0.409047 -0.764181 0.378223 -0.701551 0.387632 0.389495 0.308573 -0.738799 0.322057 -0.753104 0.407680 0.351309 -0.772465 0.405656 0.369530 -0.733966 0.406842 0.310236 -0.00000 3.1755 -6.5062 -0.5006 7.2571 -52.5033 -37.2397 -52.3629 -7.0475 9.7316 2.0130 -5.1346 10.1289 -4.9943 -7.0475 9.7316 2.0130 38.7296 -40.6354 4.2246 23.3896 -6.7229 -20.9878 -2.9571 -28.3193 9.8061 5.2618 -917.1945 -459.7704 -441.0219 -141.8413 15.6368 34.7485 37.1668 64.5663 -7.5450 -220.4888 -227.5004 -114.1923 -13.5819 27.5627 -10.6846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612226 RMSD=1.362e-09 PG=C01 [X(H14O7)] 0 -0.566281762 0.1203470065 -1.8867974836 0 -0.4852119011 0.047871901 -2.8458701716 0 -0.1432459741 -0.6853476124 -1.5148314075 0 2.3555807483 0.4923814845 -0.1247473273 0 -1.2326068428 -1.0180123434 1.434690116 0 -1.9198701478 -0.6589789174 0.8361246362 0 -2.9603105401 0.0958269105 -0.4994198738 0 -2.1807108784 0.1730659307 -1.0904007563 0 -0.5648720393 -1.3967298257 0.8282583016 0 -3.1824853625 1.0032667769 -0.2577426291 0 2.8915485456 -0.3233798755 0.0198543095 0 3.5283480951 -0.3398662575 -0.7052407664 0 0.678619838 -1.8690054832 -0.444735972 0 1.5510826934 -1.4393276332 -0.2815088489 0 0.8624435437 -2.7794035792 -0.7059986646 0 1.1396313419 1.7759099566 -0.3259205029 0 0.7105535302 1.6985009168 0.5545292263 0 0.5319686383 1.312091403 -0.9347246088 0 -0.0645503049 1.3663142677 2.1550204645 0 -0.4705607541 0.4887035782 1.9577520477 0 0.6266424484 1.183188551 2.8032113426 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:-.5663,.1203,-1.8868;-.4852,.0479,-2.8459;-.1432,-.6853,-1.5148;2.3556,.4924,-.1247;-1.2326,-1.018,1.4347;-1.9199,-.659,.8361;-2.9603,.0958,-.4994;-2.1807,.1731,-1.0904;-.5649,-1.3967,.8283;-3.1825,1.0033,-.2577;2.8915,-.3234,.0199;3.5283,-.3399,-.7052;.6786,-1.869,-.4447;1.5511,-1.4393,-.2815;.8624,-2.7794,-.706;1.1396,1.7759,-.3259;.7106,1.6985,.5545;.532,1.3121,-.9347;-.0645,1.3663,2.155;-.4706,.4887,1.9578;.6266,1.1832,2.8032; 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/ CONF47 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 35 389.9304773374 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) -0.0182656215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965218 0.000000 0.983088 1.557631 0.000000 3.432275 3.958813 3.092493 0.000000 3.573812 4.474137 3.161811 4.193832 0.000000 3.139085 4.014345 2.946877 4.530826 0.979549 0.000000 2.767091 3.410900 3.094697 5.343813 2.822478 1.853625 0.000000 1.800947 2.443781 2.251284 4.648913 2.948500 2.114672 0.981326 0.000000 3.110153 3.948726 2.484734 3.606384 0.978293 1.542841 3.119067 2.959129 0.000000 3.205915 3.858299 3.697116 5.563171 3.279013 2.356651 0.964996 1.544702 3.713661 0.000000 3.973513 4.444403 3.419979 0.986731 4.415080 4.891694 5.889791 5.216027 3.708428 6.223419 0.000000 4.286475 4.565227 3.775632 1.550804 5.263637 5.671042 6.506526 5.744981 4.497002 6.858538 0.965168 0.000000 2.754423 3.285478 1.794885 2.913887 2.812333 3.139573 4.135864 3.572494 1.841149 4.815916 2.738952 3.244546 0.000000 3.081034 3.596416 2.227178 2.098402 3.297237 3.729016 4.770414 4.144925 2.389699 5.326678 1.770030 2.301726 0.986133 0.000000 3.441525 3.793246 2.459815 3.643060 3.474807 3.823037 4.787805 4.257421 2.510570 5.556166 3.267443 3.613639 0.964818 1.565318 0.000000 2.843829 3.460690 3.019449 1.779452 4.066112 4.079164 4.434220 3.765397 3.781944 4.391164 2.756046 3.213466 3.675875 3.241761 4.579539 0.000000 3.175052 3.964486 3.270162 2.149943 3.453983 3.543464 4.141813 3.659530 3.358882 4.037188 3.021691 3.698909 3.704950 3.354313 4.654420 0.982493 0.000000 1.879588 2.507067 2.186824 2.157209 3.762610 3.610061 3.723547 2.946225 3.413046 3.788251 3.025492 3.429274 3.221952 3.005926 4.111187 0.977253 1.548897 0.000000 4.259162 5.188849 4.205154 3.437751 2.751044 3.046885 4.128634 4.053978 3.105645 3.959135 4.019020 4.899088 4.216436 4.051984 5.121692 2.787990 1.809062 3.147269 0.000000 3.863342 4.823830 3.680267 3.510540 1.767626 2.162342 3.520071 3.509341 2.199889 3.539453 3.964682 4.875380 3.556875 3.580312 4.421877 3.076488 2.197197 3.170087 0.986894 0.000000 4.954683 5.868329 4.767562 3.469782 3.189819 3.707794 4.995594 4.905282 3.460654 4.889915 3.891866 4.800919 4.457326 4.153033 5.298329 3.225824 2.308497 3.741356 0.965108 1.549505 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:-.5696,-1.5504,-1.1346;-.4896,-2.3987,-1.5881;-.1567,-1.6727,-.2508;2.3571,.115,-.4704;-1.2495,.6435,1.6034;-1.9323,.3365,.9717;-2.9634,-.3769,-.3935;-2.183,-.8392,-.7681;-.5868,-.0761,1.6039;-3.174,.3161,-1.0312;2.8828,-.2052,.3008;3.5191,-.83,-.0682;.6503,-1.4121,1.3311;1.5282,-1.0497,1.0657;.8226,-2.123,1.9603;1.1575,.6436,-1.6737;.7277,1.3475,-1.1398;.5439,-.1148,-1.6162;-.0512,2.5241,-.0076;-.4684,1.889,.6221;.6377,2.9675,.5024; 1.3477556 0.9532779 0.8531368 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= 1.60D-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 -535.366723138954 -535.380295218187 -0.013572079233 -535.380358562701 -0.000063344513 -535.380370556995 -0.000011994294 -535.380377160186 -0.000006603191 -535.380377209271 -0.000000049085 -535.380377217370 -0.000000008099 -535.380377217678 -0.000000000308 -535.380377218 8 5.334643959115e+02 -2.045747577245e+03 5.869820076480e+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. PT530.100S Mon Apr 24 17:15:19 2023 -19.13168 -19.13078 -19.12352 -19.12284 -19.12054 -19.11372 -19.11303 -1.02875 -1.01685 -1.01294 -1.01020 -1.00661 -0.99344 -0.99126 -0.54858 -0.53863 -0.52988 -0.52757 -0.52443 -0.52178 -0.51844 -0.43553 -0.42360 -0.41198 -0.39831 -0.39271 -0.39098 -0.37333 -0.33273 -0.32975 -0.32389 -0.32290 -0.32200 -0.31544 -0.31333 0.00614 0.04346 0.04835 0.06121 0.07427 0.09747 0.10401 0.11201 0.11573 0.13633 0.13851 0.14887 0.15139 0.16098 0.16187 0.16469 0.17804 0.18480 0.19439 0.20243 0.20588 0.21700 0.22509 0.22768 0.23026 0.24602 0.25634 0.25777 0.26645 0.27029 0.27228 0.27832 0.28221 0.28612 0.29112 0.34253 0.35851 0.37863 0.41504 0.42010 0.45478 0.46032 0.48029 0.48836 0.50420 0.51203 0.52375 0.52980 0.53355 0.53922 0.54363 0.55024 0.56221 0.57325 0.58858 0.60334 0.62310 0.63859 0.64721 0.65728 0.66247 0.68465 0.70066 0.71405 0.72361 0.73131 0.74998 0.75552 0.77102 0.78406 0.80933 0.82368 0.83460 0.84742 0.86164 0.86936 0.87576 0.88258 0.88579 0.90304 0.91042 0.91793 0.92363 0.94304 0.94556 0.94998 0.96289 0.97158 0.98501 0.98816 1.01009 1.01238 1.02336 1.03084 1.03437 1.03987 1.05258 1.06872 1.08118 1.08825 1.09181 1.10473 1.11025 1.11526 1.12759 1.15392 1.16418 1.17764 1.18388 1.19908 1.20164 1.21708 1.23856 1.24371 1.27710 1.28377 1.30287 1.31717 1.33697 1.34624 1.35865 1.36446 1.38045 1.39768 1.40382 1.41924 1.43258 1.46280 1.48415 1.49406 1.51409 1.53090 1.54802 1.55894 1.56596 1.57906 1.59842 1.61049 1.61865 1.64965 1.66064 1.68063 1.71923 1.76142 1.77248 1.81532 1.84398 1.86599 1.91551 1.92222 2.03680 2.06226 2.07590 2.14984 2.17863 2.20127 2.22799 2.25524 2.28668 2.33395 2.35472 2.67756 2.70375 2.71577 2.73653 2.74274 2.75650 2.78379 2.78924 2.81161 2.84349 2.85566 2.88916 2.94039 2.98297 3.09322 3.11422 3.11775 3.13819 3.16306 3.18220 3.20143 3.22360 3.23967 3.27091 3.27928 3.28879 3.30800 3.32526 3.33098 3.35795 3.36960 3.38166 3.40329 3.40911 3.43888 3.44661 3.46538 3.47514 3.47809 3.48886 3.49388 3.50976 3.51827 3.53565 3.55020 3.55306 3.57714 3.59320 3.63475 3.76989 3.81040 3.82670 3.83339 3.87005 3.94243 3.94928 4.00953 4.04085 4.04903 4.05341 4.08025 4.11370 4.13489 4.14326 4.16493 4.16867 4.19611 4.20468 4.23031 4.24333 4.31698 4.32975 4.33491 4.35092 4.37793 4.38933 4.43926 4.63159 4.63931 4.64249 4.65109 4.65663 4.75489 4.76311 4.83072 4.84585 4.85533 4.87832 4.88919 4.89795 4.90218 5.01321 5.01987 5.02639 5.03887 5.04266 5.13507 5.15878 5.16329 5.17447 5.18312 5.21073 5.22463 5.22744 5.26342 5.28086 5.28180 5.28640 5.29878 5.31469 5.33093 5.33307 5.34534 5.35863 5.36477 5.38172 5.38992 5.40987 5.41650 5.42100 5.42972 5.44405 5.45718 5.47697 5.54446 5.55283 5.57326 5.58480 5.59053 5.60082 5.60185 5.60746 5.61187 5.64055 5.68577 5.69277 5.70939 5.71642 5.74720 5.75730 5.78660 5.79170 5.83807 5.86654 5.88969 5.90827 5.93854 6.92642 6.94081 6.95422 6.97113 6.98557 6.99252 7.00915 7.01404 7.02878 7.03365 7.07785 7.08989 7.09937 7.16435 14.35237 14.36139 14.37213 14.37464 14.37821 14.38051 14.38556 14.38968 14.40048 14.40402 14.40635 14.41652 14.43612 14.44304 14.45839 14.46197 14.46981 14.47380 14.48609 14.50265 14.52180 14.66886 14.67715 14.68116 14.68684 14.68907 14.69643 14.70982 15.05903 15.05909 15.06588 15.06703 15.07324 15.08156 15.08612 50.00283 50.01244 50.01487 50.02885 50.03693 50.07316 50.07948 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 -0.712430 0.295841 0.429840 0.491990 -0.839158 0.418427 -0.759335 0.463176 0.417972 0.283872 -0.794139 0.291961 -0.728004 0.448583 0.300450 -0.848009 0.444688 0.402323 -0.790893 0.492104 0.290741 -0.00000 3.0552 -6.2778 -0.4475 6.9961 -51.6829 -37.0517 -51.6226 -6.7887 9.3890 1.8733 -4.8971 9.7341 -4.8369 -6.7887 9.3890 1.8733 36.8584 -39.1328 4.1122 22.6705 -6.3664 -19.6298 -2.4497 -27.4895 9.2376 5.0362 -904.5419 -457.3779 -435.2308 -137.8546 14.9346 34.1726 35.0030 61.2314 -7.1496 -219.4092 -225.4721 -113.1143 -13.4717 27.1186 -10.5369 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3803772 RMSD=7.654e-09 Dipole=1.2173184,-1.1636625,-2.1772062 Quadrupole=-3.422589,-1.9475437,5.3701327,-8.6216233,-0.5612695,4.3131024 PG=C01 [X(H14O7)] 0 -0.566281762 0.1203470065 -1.8867974836 0 -0.4852119011 0.047871901 -2.8458701716 0 -0.1432459741 -0.6853476124 -1.5148314075 0 2.3555807483 0.4923814845 -0.1247473273 0 -1.2326068428 -1.0180123434 1.434690116 0 -1.9198701478 -0.6589789174 0.8361246362 0 -2.9603105401 0.0958269105 -0.4994198738 0 -2.1807108784 0.1730659307 -1.0904007563 0 -0.5648720393 -1.3967298257 0.8282583016 0 -3.1824853625 1.0032667769 -0.2577426291 0 2.8915485456 -0.3233798755 0.0198543095 0 3.5283480951 -0.3398662575 -0.7052407664 0 0.678619838 -1.8690054832 -0.444735972 0 1.5510826934 -1.4393276332 -0.2815088489 0 0.8624435437 -2.7794035792 -0.7059986646 0 1.1396313419 1.7759099566 -0.3259205029 0 0.7105535302 1.6985009168 0.5545292263 0 0.5319686383 1.312091403 -0.9347246088 0 -0.0645503049 1.3663142677 2.1550204645 0 -0.4705607541 0.4887035782 1.9577520477 0 0.6266424484 1.183188551 2.8032113426