Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF24 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:-.5458,.1139,-1.9492;-.5243,-.0476,-2.8976;-.1205,-.6692,-1.5349;2.3176,.4785,-.1225;-1.2426,-1.0745,1.4586;-1.9154,-.7293,.8401;-2.8821,.1469,-.4873;-2.121,.1593,-1.1023;-.5747,-1.4672,.8698;-2.8796,1.0261,-.0967;2.8132,-.3595,.036;2.906,-.4042,.993;.6484,-1.8586,-.4971;1.5024,-1.404,-.2954;.8779,-2.7052,-.8927;1.2161,1.7988,-.3943;.7186,1.7189,.4488;.6379,1.3671,-1.0447;-.1792,1.4063,1.9382;-.5311,.4975,1.8081;.4566,1.3233,2.6542; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071435/Gau-4353.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071435/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF2 #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/ CONF24 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 0.9827 1.789 1.7559 0.9864 1.7408 0.9768 0.9731 1.7605 1.8613 0.9786 0.9621 1.8756 0.9625 1.7085 0.9883 0.9622 0.9822 0.9714 1.767 0.9832 0.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 105.7876 119.3746 101.6386 103.429 95.0767 101.7153 92.8801 98.0036 103.973 104.3398 95.8983 103.7923 90.2193 100.8037 117.2241 108.5883 129.7048 106.407 97.1659 98.2838 103.7159 103.5244 107.8801 104.8079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 172.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9526 170.1818 169.4162 168.1746 169.9981 175.1436 176.2697 170.4502 175.5787 188.1838 177.3356 173.6706 182.6458 177.1873 176.6022 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 21 140.8162 -121.852 25.4628 122.7947 -149.0084 102.605 -12.9296 -21.7199 -130.1065 114.3589 -23.3301 -127.3099 78.3978 -25.582 23.7177 123.7505 -100.5549 -72.2361 27.7968 163.4913 -74.6467 171.787 29.822 -83.7442 26.0544 -65.6274 148.3837 131.4519 39.7701 -106.2188 -30.1916 -134.644 74.1262 -30.3262 -61.2137 48.7363 38.2442 148.1942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.6361040301 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) 0.00074 0.00163 0.00227 0.00277 0.00395 0.00458 0.00496 0.00765 0.01050 0.01282 0.01406 0.01658 0.01747 0.01943 0.02657 0.02875 0.03510 0.03736 0.04024 0.04369 0.04764 0.05132 0.05331 0.05622 0.05685 0.06036 0.06092 0.06244 0.06486 0.06632 0.06749 0.06816 0.07185 0.07730 0.08181 0.08727 0.08980 0.09173 0.09714 0.10181 0.11871 0.13327 0.38438 0.48114 0.48387 0.49024 0.49605 0.49947 0.51058 0.52406 0.53779 0.54974 0.54993 0.55009 0.55368 0.57641 0.68831 -7.85968824e-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 1.82396 1.85790 3.39672 3.39249 1.86431 3.36880 1.85098 1.84840 3.34313 3.50734 1.85486 1.82363 3.48111 1.82396 3.34243 1.86344 1.82326 1.85620 1.84725 3.42230 1.86479 1.82381 1.85348 2.11051 1.82082 1.81535 1.73757 1.79213 1.58790 1.89781 1.83312 1.83572 1.65936 1.93975 1.50577 1.78745 2.13794 1.94346 2.17943 1.86273 1.69946 1.72094 1.82178 1.73538 1.90295 1.83445 2.95413 2.97849 2.96737 2.92972 3.02102 2.91065 3.05597 3.04613 2.93473 3.10444 3.20548 3.16302 3.04859 3.16215 3.07350 3.10155 2.61419 -1.79257 0.55297 2.42940 -2.71033 1.64429 -0.45727 -0.39758 -2.32615 1.85547 -0.47167 -2.30427 1.34323 -0.48937 0.38063 2.14165 -1.82886 -1.39213 0.36889 2.68157 -1.23076 3.08807 0.62301 -1.34135 0.54969 -0.97894 2.80271 2.41160 0.88297 -1.61857 -0.64980 -2.48657 1.30385 -0.53292 -1.21027 0.68856 0.53155 2.43038 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00014 0.00021 -0.00001 0.00001 -0.00001 0.00000 0.00010 0.00011 0.00001 0.00000 0.00009 0.00000 0.00008 -0.00001 0.00000 -0.00000 -0.00001 0.00014 0.00000 0.00000 0.00003 -0.00025 0.00015 0.00001 -0.00027 -0.00005 0.00008 0.00023 0.00002 0.00003 0.00016 -0.00011 0.00018 0.00015 0.00009 -0.00020 -0.00019 0.00003 0.00001 -0.00002 0.00003 -0.00021 -0.00002 -0.00001 -0.00017 -0.00013 0.00007 0.00002 -0.00007 -0.00014 0.00015 0.00017 -0.00022 0.00007 -0.00004 0.00005 0.00022 -0.00005 -0.00012 0.00007 -0.00004 0.00023 -0.00005 0.00022 0.00031 0.00051 0.00023 0.00016 0.00036 0.00008 0.00031 0.00024 0.00022 0.00015 -0.00031 -0.00008 -0.00049 -0.00004 0.00019 -0.00021 0.00010 0.00020 0.00005 0.00015 0.00025 0.00005 0.00045 0.00032 0.00012 0.00052 0.00001 -0.00001 -0.00006 -0.00008 -0.00007 -0.00017 -0.00009 -0.00019 -0.00001 -0.00003 -0.00016 -0.00034 0.00000 -0.00013 -0.00000 -0.00001 0.00022 -0.00019 -0.00001 -0.00001 -0.00013 -0.00001 -0.00027 0.00001 -0.00001 -0.00001 -0.00010 -0.00000 -0.00004 -0.00001 -0.00005 -0.00015 0.00019 0.00003 0.00001 0.00012 0.00002 0.00012 -0.00004 -0.00005 0.00004 -0.00006 0.00002 -0.00004 0.00016 -0.00011 -0.00005 0.00002 0.00009 0.00007 -0.00000 0.00008 -0.00000 -0.00007 0.00012 0.00011 0.00017 -0.00015 -0.00024 0.00007 0.00000 -0.00006 0.00006 -0.00022 0.00056 -0.00010 -0.00004 -0.00006 0.00002 0.00009 -0.00046 -0.00036 -0.00047 -0.00036 0.00025 0.00036 0.00027 0.00012 0.00022 0.00014 0.00019 0.00022 0.00029 0.00032 0.00021 0.00015 0.00005 0.00021 0.00014 0.00005 -0.00010 -0.00008 -0.00004 -0.00003 -0.00034 -0.00035 -0.00019 -0.00038 -0.00039 -0.00022 0.00003 0.00001 -0.00004 -0.00005 0.00021 0.00017 0.00031 0.00027 -0.00001 -0.00005 -0.00030 -0.00013 -0.00000 -0.00011 -0.00001 -0.00000 0.00032 -0.00008 0.00001 -0.00001 -0.00004 -0.00000 -0.00018 0.00000 -0.00001 -0.00001 -0.00011 0.00014 -0.00004 -0.00000 -0.00002 -0.00041 0.00034 0.00004 -0.00026 0.00006 0.00010 0.00035 -0.00001 -0.00002 0.00020 -0.00017 0.00020 0.00011 0.00025 -0.00032 -0.00023 0.00005 0.00009 0.00005 0.00003 -0.00013 -0.00002 -0.00008 -0.00005 -0.00002 0.00024 -0.00013 -0.00031 -0.00007 0.00015 0.00011 -0.00016 -0.00014 0.00052 -0.00005 0.00019 -0.00011 -0.00010 0.00015 -0.00050 -0.00013 -0.00052 -0.00014 0.00056 0.00087 0.00050 0.00028 0.00059 0.00022 0.00050 0.00046 0.00051 0.00046 -0.00010 0.00006 -0.00043 0.00017 0.00034 -0.00016 0.00001 0.00012 0.00001 0.00012 -0.00010 -0.00031 0.00026 -0.00006 -0.00027 0.00030 0.00004 0.00000 -0.00009 -0.00013 0.00014 -0.00000 0.00022 0.00008 1.82395 1.85786 3.39642 3.39237 1.86431 3.36868 1.85097 1.84840 3.34345 3.50726 1.85487 1.82363 3.48107 1.82395 3.34224 1.86344 1.82326 1.85619 1.84714 3.42245 1.86475 1.82381 1.85346 2.11011 1.82116 1.81539 1.73731 1.79219 1.58800 1.89816 1.83311 1.83570 1.65956 1.93958 1.50598 1.78756 2.13818 1.94315 2.17920 1.86278 1.69956 1.72100 1.82181 1.73524 1.90293 1.83437 2.95408 2.97847 2.96761 2.92959 3.02071 2.91058 3.05612 3.04625 2.93457 3.10430 3.20601 3.16298 3.04878 3.16204 3.07340 3.10171 2.61369 -1.79270 0.55246 2.42925 -2.70977 1.64516 -0.45677 -0.39731 -2.32556 1.85569 -0.47117 -2.30381 1.34373 -0.48891 0.38052 2.14172 -1.82929 -1.39197 0.36923 2.68141 -1.23075 3.08818 0.62303 -1.34123 0.54959 -0.97925 2.80297 2.41154 0.88270 -1.61827 -0.64975 -2.48657 1.30376 -0.53305 -1.21014 0.68856 0.53177 2.43046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.001397 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.889795e-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 0.9832 1.7975 1.7952 0.9866 1.7827 0.9795 0.9781 1.7691 1.856 0.9815 0.965 1.8421 0.9652 1.7687 0.9861 0.9648 0.9823 0.9775 1.811 0.9868 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 = -0.0001|-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 21 106.1968 120.9234 104.3253 104.0117 99.5553 102.6812 90.9802 108.7368 105.0303 105.179 95.0745 111.1393 86.2745 102.4133 122.4947 111.3523 124.8724 106.7263 97.372 98.6028 104.3803 99.4298 109.031 105.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 169.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6551 170.0179 167.8607 173.0917 166.7679 175.0939 174.5306 168.1478 177.8715 183.6606 181.2279 174.6716 181.1777 176.0985 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 20 149.7822 -102.7066 31.683 139.1941 -155.2905 94.211 -26.1998 -22.7799 -133.2784 106.3107 -27.0247 -132.0249 76.9613 -28.039 21.8084 122.7076 -104.7858 -79.7634 21.1359 153.6425 -70.5171 176.9332 35.6961 -76.8536 31.4949 -56.0891 160.5832 138.1745 50.5905 -92.7371 -37.2306 -142.4702 74.7053 -30.5342 -69.3435 39.4516 30.4554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188217044 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:-.5458,.1139,-1.9492;-.5243,-.0476,-2.8976;-.1205,-.6692,-1.5349;2.3176,.4785,-.1225;-1.2426,-1.0745,1.4586;-1.9154,-.7293,.8401;-2.8821,.1469,-.4873;-2.121,.1593,-1.1023;-.5747,-1.4672,.8698;-2.8795,1.0261,-.0967;2.8132,-.3595,.036;2.906,-.4042,.993;.6484,-1.8586,-.4971;1.5024,-1.404,-.2954;.8779,-2.7052,-.8927;1.2161,1.7988,-.3943;.7186,1.7189,.4488;.6379,1.3671,-1.0447;-.1792,1.4063,1.9382;-.5311,.4975,1.8082;.4566,1.3233,2.6542; 0.000000 0.962266 0.000000 0.982706 1.551201 0.000000 3.415968 4.006751 3.042425 0.000000 3.675721 4.532858 3.222524 4.193677 0.000000 3.219807 4.046044 2.977619 4.505934 0.976842 0.000000 2.756188 3.377377 3.064309 5.223016 2.822419 1.861264 0.000000 1.789027 2.411523 2.208093 4.556662 2.975230 2.145922 0.978590 0.000000 3.232265 4.026298 2.574097 3.624361 0.973104 1.530579 3.125833 2.987590 0.000000 3.116157 3.813836 3.543312 5.225963 3.083980 2.211045 0.962148 1.529073 3.530271 0.000000 3.930399 4.454426 3.342183 0.986422 4.357135 4.810678 5.741655 5.090316 3.660627 5.860437 0.000000 4.565033 5.199044 3.952194 1.539373 4.228118 4.834698 5.999717 5.475241 3.641474 6.058484 0.962474 0.000000 2.724982 3.227577 1.755861 2.896352 2.831168 3.104267 4.060345 3.479639 1.875559 4.574759 2.686630 3.071207 0.000000 3.038814 3.566342 2.170311 2.058757 3.274158 3.664119 4.654664 4.027935 2.382456 5.014630 1.708529 2.151625 0.988268 0.000000 3.330242 3.612286 2.356842 3.577963 3.561522 3.835293 4.736711 4.152468 2.597951 5.354910 3.179613 3.600427 0.962211 1.561960 0.000000 2.891501 3.564303 3.029551 1.740762 4.211224 4.209646 4.419586 3.784898 3.933398 4.178495 2.719203 3.103773 3.702632 3.217111 4.544056 0.000000 3.150406 3.982881 3.215884 2.102753 3.559356 3.617234 4.038881 3.591878 3.464220 3.704595 2.979471 3.096466 3.701090 3.304633 4.625708 0.982214 0.000000 1.946718 2.604801 2.227479 2.112158 3.970432 3.803518 3.767000 3.012276 3.628899 3.658922 2.980048 3.526118 3.271845 2.997954 4.082134 0.971435 1.536524 0.000000 4.113011 5.061419 4.046447 3.367708 2.741344 2.963183 3.843805 3.817113 3.091030 3.402500 3.961172 3.699962 4.156346 3.964158 5.102511 2.746263 1.767010 3.093137 0.000000 3.776923 4.737208 3.564532 3.441357 1.760548 2.087609 3.304419 3.333607 2.177657 3.069678 3.880624 3.645694 3.500942 3.489367 4.420064 3.097925 2.213931 3.203414 0.983167 0.000000 4.864000 5.802012 4.674554 3.447738 3.172726 3.623522 4.732823 4.702124 3.469043 4.334172 3.903861 3.426862 4.482403 4.151128 5.383904 3.177465 2.255836 3.703603 0.961077 1.540545 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:-.5484,-1.5131,-1.2388;-.5362,-2.3762,-1.6642;-.1336,-1.6435,-.3575;2.3332,.1356,-.4347;-1.2417,.5602,1.7162;-1.9128,.2723,1.0673;-2.8737,-.2738,-.4303;-2.1168,-.7763,-.7938;-.5846,-.1573,1.6951;-2.8536,.5582,-.9131;2.8157,-.2352,.3416;2.9143,.512,.9402;.6222,-1.5127,1.2219;1.4852,-1.0959,.9804;.8347,-2.3331,1.6775;1.2523,.7069,-1.6739;.7594,1.3505,-1.1193;.6625,-.064,-1.7115;-.1333,2.3872,-.001;-.5014,1.7542,.6552;.5059,2.9084,.4924; 1.3562953 0.9740135 0.8944932 -19.12857 -19.12826 -19.12391 -19.12200 -19.12179 -19.11561 -19.11424 -1.03078 -1.01927 -1.01745 -1.01180 -1.00884 -0.99647 -0.99481 -0.54781 -0.53651 -0.53213 -0.52958 -0.52737 -0.52257 -0.52137 -0.43560 -0.42532 -0.41654 -0.39952 -0.39383 -0.39168 -0.37559 -0.33105 -0.32634 -0.32555 -0.32308 -0.32240 -0.31644 -0.31370 0.00663 0.04510 0.05004 0.06384 0.08290 0.09612 0.10242 0.11350 0.11548 0.13990 0.14591 0.15065 0.15337 0.16140 0.16659 0.17172 0.17591 0.18342 0.19918 0.20759 0.22368 0.22575 0.22856 0.23362 0.24256 0.24687 0.25461 0.26142 0.27140 0.27581 0.27987 0.28505 0.28825 0.29637 0.30147 0.33888 0.39418 0.42964 0.43484 0.44981 0.46643 0.47949 0.50533 0.52655 0.53416 0.54525 0.55143 0.56605 0.57508 0.58674 0.59962 0.61822 0.62735 0.64882 0.65774 0.66138 0.90158 0.93795 0.95502 0.96155 0.96661 0.98869 1.01136 1.02048 1.02459 1.03373 1.04299 1.04734 1.06300 1.06974 1.08227 1.08762 1.10245 1.10438 1.10841 1.12804 1.13154 1.24252 1.24303 1.24688 1.25773 1.27472 1.29103 1.30807 1.32832 1.33686 1.35340 1.38103 1.38667 1.39894 1.41507 1.43756 1.44733 1.45717 1.48166 1.49017 1.51399 1.55072 1.57678 1.58989 1.60652 1.61422 1.64809 1.66947 1.69599 1.72157 1.73456 1.73780 1.75916 1.79753 1.81822 1.82564 2.01612 2.03401 2.03953 2.04604 2.07243 2.22193 2.24086 2.30444 2.31268 2.33352 2.36840 2.38275 2.44699 2.46280 2.55669 2.58064 2.60658 2.61504 2.65047 2.69424 2.71476 2.72092 2.72828 2.75096 2.76029 2.77971 2.81222 2.85629 3.06786 3.07288 3.08551 3.09348 3.10272 3.12443 3.12926 3.13502 3.14909 3.15557 3.17031 3.18457 3.19976 3.20928 3.29419 3.30689 3.32578 3.33466 3.34618 3.36008 3.37719 3.69308 3.69481 3.70830 3.72820 3.73520 3.75430 3.76087 3.90169 3.90999 3.91782 3.92709 3.93916 3.94868 3.95506 4.99614 5.00959 5.02068 5.02478 5.04382 5.05810 5.06337 5.35915 5.38265 5.40533 5.42687 5.44877 5.48206 5.50267 5.65773 5.66027 5.67500 5.69187 5.69537 5.72756 5.73284 49.88374 49.89443 49.90721 49.91299 49.93440 49.94150 49.97719 1-A. 2.4688 -3.1128 1.4334 4.2236 -63.4134 -34.8531 -52.9119 2.6237 13.9906 3.7415 -13.0206 15.5397 -2.5191 2.6237 13.9906 3.7415 10.3656 -35.5649 0.3245 16.3230 25.2649 7.5040 4.8904 -23.8626 10.0092 9.4035 -1099.5677 -398.7200 -471.7323 -7.2478 50.2731 36.2031 32.5551 68.6894 5.5645 -218.2368 -219.9503 -117.6120 -0.9071 32.5022 -5.0212 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:-.5511,.1031,-1.9302;-.4658,.0187,-2.8879;-.1352,-.7006,-1.546;2.3402,.4832,-.1303;-1.2661,-.9998,1.3939;-1.943,-.64,.7843;-2.9576,.1234,-.5695;-2.1685,.183,-1.1503;-.5953,-1.3906,.799;-3.1603,1.0355,-.3283;2.8839,-.3344,-.0339;3.1763,-.3365,.886;.6635,-1.8803,-.4536;1.5329,-1.45,-.2762;.8523,-2.7881,-.7202;1.1368,1.7752,-.3764;.6971,1.7063,.4992;.5375,1.3023,-.987;-.0916,1.388,2.0981;-.4992,.5102,1.9054;.5915,1.2091,2.7559; 0.000000 0.965197 0.000000 0.983160 1.558075 0.000000 3.426910 3.961583 3.087567 0.000000 3.574583 4.473492 3.164125 4.186701 0.000000 3.139750 4.012582 2.949924 4.521559 0.979496 0.000000 2.764643 3.405114 3.098163 5.328179 2.824502 1.856003 0.000000 1.797466 2.438360 2.252109 4.632446 2.947265 2.114359 0.981549 0.000000 3.111505 3.949177 2.487270 3.604413 0.978133 1.542755 3.121770 2.958185 0.000000 3.200536 3.852996 3.694351 5.531713 3.270527 2.350891 0.965024 1.544666 3.706192 0.000000 3.947934 4.414821 3.396318 0.986552 4.438891 4.905273 5.883801 5.200074 3.730074 6.204419 0.000000 4.692227 5.256724 4.124614 1.550334 4.520283 5.129316 6.320935 5.743087 3.917051 6.596086 0.965196 0.000000 2.754920 3.287497 1.795231 2.915806 2.812894 3.140859 4.140158 3.572571 1.842123 4.810334 2.737836 3.239095 0.000000 3.080719 3.601824 2.226274 2.100094 3.290367 3.723275 4.767189 4.138997 2.385072 5.310960 1.768736 2.300298 0.986089 0.000000 3.434093 3.783510 2.452506 3.641909 3.486508 3.833030 4.797424 4.258906 2.521249 5.556527 3.258680 3.740504 0.964830 1.565535 0.000000 2.838809 3.458475 3.019134 1.782690 4.075388 4.082369 4.419269 3.749563 3.795211 4.360544 2.760392 3.195598 3.686781 3.250951 4.585070 0.000000 3.166992 3.958860 3.266244 2.142936 3.460864 3.543512 4.123632 3.640445 3.369054 4.001712 3.038180 3.235532 3.711128 3.355884 4.659490 0.982258 0.000000 1.874213 2.503558 2.185561 2.157515 3.771144 3.614251 3.712101 2.932927 3.424103 3.765410 3.015439 3.627223 3.229482 3.011893 4.111241 0.977522 1.548326 0.000000 4.253078 5.184076 4.200354 3.420270 2.752579 3.044089 4.114470 4.039440 3.108320 3.927818 4.045403 3.888703 4.214613 4.041084 5.125796 2.789637 1.811004 3.149678 0.000000 3.857455 4.818525 3.675638 3.493886 1.769111 2.159737 3.509749 3.497231 2.201419 3.513735 3.989888 3.907069 3.554047 3.568062 4.427122 3.079518 2.199798 3.172993 0.986803 0.000000 4.948560 5.864098 4.762484 3.451846 3.191415 3.705493 4.983320 4.891730 3.463601 4.859850 3.926857 3.544918 4.455421 4.141362 5.303744 3.229440 2.313236 3.744427 0.965119 1.549718 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:-.6442,-1.5425,-1.1261;-.6121,-2.3944,-1.5786;-.2185,-1.6807,-.2508;2.3451,.0191,-.5185;-1.1921,.6759,1.6227;-1.8964,.3973,1.0016;-2.9729,-.2664,-.3568;-2.2158,-.7614,-.7379;-.5596,-.0701,1.6137;-3.1504,.4431,-.9863;2.8826,-.3742,.2093;3.2244,.3791,.7065;.623,-1.4513,1.3184;1.5062,-1.114,1.038;.7853,-2.179,1.9307;1.1469,.5803,-1.7133;.7544,1.2986,-1.1703;.5093,-.1569,-1.6382;.0495,2.5046,-.0177;-.3792,1.8864,.6209;.765,2.9218,.4778; 1.3455233 0.9558971 0.8584644 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= 2.39D-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 9.71289255e-01 -1.22468319e+00 5.63931773e-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 -0.000317505 0.002609053 0.001385416 -0.000098263 0.000033034 -0.002991228 0.000790958 -0.001934669 0.001089489 -0.000751068 0.001637748 -0.000472381 -0.000363165 -0.000051565 0.002635605 -0.002216598 0.000612599 -0.001531763 -0.002022296 -0.002289008 0.001031326 0.002651533 -0.000181751 -0.002095900 0.002478159 -0.001642468 -0.002480161 -0.001226989 0.003264882 0.001454321 0.001713211 -0.000919368 -0.001371630 0.001532107 -0.000448916 0.003239025 -0.002090215 0.000851250 0.001142011 0.000920884 -0.000088053 -0.000127653 0.000300636 -0.002696740 -0.000848697 0.002030191 0.002020621 -0.000699006 -0.001022279 0.000098901 0.001641857 -0.002499908 -0.001594531 -0.002810516 -0.001211092 0.002896706 -0.001437542 -0.001290177 -0.002415088 -0.000086073 0.002691876 0.000237362 0.003333502 0.003333502 0.001753360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361288592642 -535.361289319331 -0.000000726689 -535.361289316569 0.000000002761 -535.361289329292 -0.000000012722 -535.361289329439 -0.000000000147 -535.361289329460 -0.000000000021 -535.361289329 6 5.335106933044e+02 -2.046204292585e+03 5.870209509280e+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) PT6173.900S Mon Apr 24 16:16:52 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 -0.744829 0.339509 0.413554 0.399843 -0.745264 0.368534 -0.689569 0.396108 0.378991 0.300262 -0.698887 0.302494 -0.776919 0.422127 0.346866 -0.769499 0.412439 0.361096 -0.725097 0.400323 0.307916 -0.00000 -19.13197 -19.13120 -19.12405 -19.12289 -19.12118 -19.11418 -19.11310 -1.02978 -1.01795 -1.01424 -1.01135 -1.00779 -0.99469 -0.99258 -0.54969 -0.53909 -0.53073 -0.52908 -0.52712 -0.52245 -0.51983 -0.43524 -0.42326 -0.41369 -0.39620 -0.39356 -0.39068 -0.37332 -0.33282 -0.32837 -0.32536 -0.32267 -0.32163 -0.31537 -0.31300 0.00654 0.04386 0.05010 0.06330 0.07877 0.09690 0.10414 0.11315 0.11744 0.13709 0.14488 0.14951 0.15284 0.15897 0.16431 0.17190 0.17592 0.18273 0.19756 0.20900 0.21004 0.22729 0.22762 0.23026 0.23816 0.25206 0.25272 0.26004 0.26950 0.27338 0.27646 0.27853 0.28679 0.28819 0.29343 0.32415 0.37987 0.42640 0.42912 0.44202 0.47361 0.47999 0.49350 0.50734 0.53823 0.54120 0.55643 0.56736 0.57348 0.58819 0.59429 0.60665 0.63034 0.64187 0.64916 0.66514 0.91484 0.93660 0.96190 0.96783 0.97229 0.99235 1.01171 1.02618 1.02683 1.03634 1.04990 1.05200 1.06162 1.07093 1.07462 1.08363 1.09099 1.09801 1.11571 1.11631 1.14129 1.23649 1.24296 1.25215 1.25645 1.27316 1.28252 1.29837 1.31665 1.33424 1.34837 1.35744 1.38562 1.39585 1.40039 1.43609 1.44297 1.45531 1.47008 1.48813 1.51361 1.56415 1.57443 1.58736 1.59019 1.60957 1.64817 1.66468 1.69027 1.70275 1.73471 1.75440 1.76738 1.79975 1.81438 1.82279 2.01720 2.02644 2.03279 2.03959 2.06699 2.20549 2.25552 2.29206 2.30232 2.33843 2.34240 2.36375 2.43067 2.43336 2.54644 2.56012 2.58170 2.59437 2.61092 2.67722 2.69955 2.71159 2.71905 2.74407 2.75593 2.77409 2.80167 2.84275 3.06512 3.07031 3.07619 3.08696 3.09598 3.12195 3.12733 3.13575 3.14187 3.14983 3.16792 3.17786 3.19061 3.20261 3.29276 3.30505 3.31703 3.32012 3.33471 3.35490 3.36376 3.68842 3.70150 3.71446 3.71765 3.73489 3.74004 3.74730 3.89713 3.90927 3.91334 3.91505 3.93192 3.93715 3.94423 4.99638 5.00557 5.01431 5.02546 5.02862 5.05364 5.06419 5.34366 5.36586 5.39374 5.42476 5.44016 5.47402 5.49352 5.64426 5.64648 5.66352 5.67678 5.68484 5.73395 5.73783 49.87394 49.87795 49.90171 49.90629 49.93182 49.93512 49.96856 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 -0.713470 0.339758 0.388771 0.391196 -0.757483 0.377086 -0.702212 0.389034 0.385169 0.308109 -0.705131 0.309237 -0.755428 0.408056 0.350818 -0.776077 0.405193 0.373258 -0.726337 0.400871 0.309584 -0.00000 9.32938978e-01 -1.36354746e+00 5.69547280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3713 -3.4658 1.4476 4.4419 -57.0407 -38.1702 -51.6871 4.8544 16.5144 2.1899 -8.0747 10.7958 -2.7211 4.8544 16.5144 2.1899 16.0859 -40.2980 6.4262 15.5208 34.1604 2.7108 0.6674 -27.2199 9.5138 7.2404 -1035.9976 -461.4420 -450.0368 7.9816 92.1200 48.3500 32.5024 71.1721 -8.0269 -228.8370 -212.5887 -114.2167 -6.0069 32.8399 -4.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3612893 6.512E-9 1.614E-5 -6.7979864,-0.7426615,7.5406479,-8.6037574,8.9413664,3.5942658 C01 [X(H14O7)] 0.9923876 -1.2084421 -0.7802919 0.000009030 -0.000016350 0.000037474 -0.000008457 -0.000005419 0.000007055 0.000013547 0.000008712 -0.000007445 0.000004956 0.000002013 -0.000001736 0.000008191 -0.000002438 -0.000014481 -0.000006844 -0.000002064 -0.000009852 0.000012090 0.000006420 0.000017084 -0.000001322 0.000010695 -0.000013366 -0.000003855 -0.000007524 0.000003772 0.000002387 -0.000000241 -0.000014938 -0.000008099 -0.000014551 0.000001567 -0.000008850 -0.000000428 -0.000001666 -0.000020085 -0.000004034 -0.000031495 0.000008960 0.000015373 0.000014157 -0.000001228 0.000003297 0.000013357 -0.000033855 -0.000050766 -0.000029513 0.000001139 0.000005850 -0.000007851 0.000034171 0.000035770 0.000033651 -0.000002970 -0.000011842 -0.000010069 0.000010965 0.000031510 0.000019468 -0.000009870 -0.000003983 -0.000005171 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:-.5511,.1031,-1.9302;-.4658,.0187,-2.8879;-.1352,-.7006,-1.546;2.3402,.4832,-.1303;-1.2661,-.9998,1.3939;-1.943,-.64,.7843;-2.9576,.1234,-.5695;-2.1685,.183,-1.1503;-.5953,-1.3906,.799;-3.1603,1.0355,-.3283;2.8839,-.3344,-.0339;3.1763,-.3365,.886;.6635,-1.8803,-.4536;1.5329,-1.45,-.2762;.8523,-2.7881,-.7202;1.1368,1.7752,-.3764;.6971,1.7063,.4992;.5375,1.3023,-.987;-.0916,1.388,2.0981;-.4992,.5102,1.9054;.5915,1.2091,2.7559; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF24 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:-.5511,.1031,-1.9302;-.4658,.0187,-2.8879;-.1352,-.7006,-1.546;2.3402,.4832,-.1303;-1.2661,-.9998,1.3939;-1.943,-.64,.7843;-2.9576,.1234,-.5695;-2.1685,.183,-1.1503;-.5953,-1.3906,.799;-3.1603,1.0355,-.3283;2.8839,-.3344,-.0339;3.1763,-.3365,.886;.6635,-1.8803,-.4536;1.5329,-1.45,-.2762;.8523,-2.7881,-.7202;1.1368,1.7752,-.3764;.6971,1.7063,.4992;.5375,1.3023,-.987;-.0916,1.388,2.0981;-.4992,.5102,1.9054;.5915,1.2091,2.7559; Optimization 7H2O-solo/ CONF24 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/CONF24/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 0.9832 1.7975 1.7952 0.9866 1.7827 0.9795 0.9781 1.7691 1.856 0.9815 0.965 1.8421 0.9652 1.7687 0.9861 0.9648 0.9823 0.9775 1.811 0.9868 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 21 106.1968 120.9234 104.3253 104.0117 99.5553 102.6812 90.9802 108.7368 105.0303 105.179 95.0745 111.1393 86.2745 102.4133 122.4947 111.3523 124.8724 106.7263 97.372 98.6028 104.3803 99.4298 109.031 105.106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 169.2591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6551 170.0179 167.8607 173.0917 166.7679 175.0939 174.5306 168.1478 177.8715 183.6606 181.2279 174.6716 181.1777 176.0985 177.7058 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 21 149.7822 -102.7066 31.683 139.1941 -155.2905 94.211 -26.1998 -22.7799 -133.2784 106.3107 -27.0247 -132.0249 76.9613 -28.039 21.8084 122.7076 -104.7858 -79.7634 21.1359 153.6425 -70.5171 176.9332 35.6961 -76.8536 31.4949 -56.0891 160.5832 138.1745 50.5905 -92.7371 -37.2306 -142.4702 74.7053 -30.5342 -69.3435 39.4516 30.4554 139.2505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00081 0.00102 0.00112 0.00143 0.00218 0.00286 0.00348 0.00367 0.00427 0.00598 0.00665 0.00748 0.00769 0.00840 0.00960 0.01008 0.01028 0.01129 0.01167 0.01200 0.01247 0.01351 0.01424 0.01502 0.01519 0.01593 0.01696 0.01862 0.01972 0.02095 0.02105 0.02232 0.03151 0.04443 0.05087 0.05255 0.05861 0.06213 0.06544 0.07244 0.08230 0.26903 0.43045 0.43365 0.43574 0.44540 0.45190 0.45419 0.46506 0.46864 0.47831 0.52628 0.52640 0.52689 0.52697 0.52783 Angle between quadratic step and forces= 73.07 degrees. 1 2 3 0.00174095 0.00000218 0.00000000 0.00000183 0.00000061 0.00000061 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 1.82396 1.85790 3.39672 3.39249 1.86431 3.36880 1.85098 1.84840 3.34313 3.50734 1.85486 1.82363 3.48111 1.82396 3.34243 1.86344 1.82326 1.85620 1.84725 3.42230 1.86479 1.82381 1.85348 2.11051 1.82082 1.81535 1.73757 1.79213 1.58790 1.89781 1.83312 1.83572 1.65936 1.93975 1.50577 1.78745 2.13794 1.94346 2.17943 1.86273 1.69946 1.72094 1.82178 1.73538 1.90295 1.83445 2.95413 2.97849 2.96737 2.92972 3.02102 2.91065 3.05597 3.04613 2.93473 3.10444 3.20548 3.16302 3.04859 3.16215 3.07350 3.10155 2.61419 -1.79257 0.55297 2.42940 -2.71033 1.64429 -0.45727 -0.39758 -2.32615 1.85547 -0.47167 -2.30427 1.34323 -0.48937 0.38063 2.14165 -1.82886 -1.39213 0.36889 2.68157 -1.23076 3.08807 0.62301 -1.34135 0.54969 -0.97894 2.80271 2.41160 0.88297 -1.61857 -0.64980 -2.48657 1.30385 -0.53292 -1.21027 0.68856 0.53155 2.43038 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00133 -0.00139 0.00005 -0.00066 0.00001 -0.00000 0.00102 -0.00060 0.00009 -0.00002 0.00008 -0.00000 -0.00120 0.00011 -0.00002 -0.00003 -0.00014 0.00006 -0.00012 -0.00002 0.00003 -0.00291 0.00132 0.00008 -0.00120 0.00109 -0.00040 0.00168 -0.00000 -0.00007 0.00016 -0.00086 0.00003 0.00042 0.00253 -0.00217 -0.00067 0.00000 0.00005 0.00064 0.00000 -0.00002 0.00033 -0.00010 -0.00011 0.00012 0.00015 0.00017 -0.00014 0.00061 -0.00040 -0.00036 -0.00066 -0.00041 0.00085 0.00012 -0.00008 -0.00035 -0.00041 -0.00023 -0.00106 0.00062 -0.00052 0.00115 0.00325 0.00553 0.00337 0.00054 0.00281 0.00066 0.00037 0.00045 0.00123 0.00132 0.00003 0.00057 -0.00311 0.00106 0.00160 -0.00207 -0.00139 -0.00174 -0.00144 -0.00179 -0.00204 -0.00215 0.00126 -0.00207 -0.00219 0.00122 0.00240 0.00231 0.00149 0.00139 0.00143 0.00132 0.00202 0.00191 -0.00001 0.00000 -0.00133 -0.00139 0.00005 -0.00066 0.00001 -0.00000 0.00102 -0.00060 0.00009 -0.00002 0.00008 -0.00000 -0.00120 0.00011 -0.00002 -0.00003 -0.00014 0.00006 -0.00012 -0.00002 0.00003 -0.00291 0.00132 0.00008 -0.00120 0.00109 -0.00040 0.00168 -0.00000 -0.00007 0.00016 -0.00086 0.00003 0.00042 0.00253 -0.00217 -0.00067 -0.00000 0.00005 0.00064 0.00000 -0.00002 0.00033 -0.00010 -0.00011 0.00012 0.00015 0.00017 -0.00014 0.00061 -0.00040 -0.00036 -0.00066 -0.00041 0.00085 0.00012 -0.00008 -0.00035 -0.00041 -0.00023 -0.00106 0.00062 -0.00052 0.00115 0.00325 0.00553 0.00337 0.00054 0.00282 0.00066 0.00037 0.00045 0.00123 0.00132 0.00003 0.00057 -0.00311 0.00106 0.00160 -0.00207 -0.00139 -0.00174 -0.00144 -0.00179 -0.00204 -0.00215 0.00125 -0.00207 -0.00219 0.00122 0.00240 0.00231 0.00149 0.00139 0.00143 0.00132 0.00202 0.00191 1.82394 1.85791 3.39539 3.39110 1.86436 3.36814 1.85099 1.84840 3.34416 3.50674 1.85495 1.82361 3.48119 1.82395 3.34122 1.86355 1.82325 1.85617 1.84711 3.42236 1.86467 1.82380 1.85351 2.10760 1.82214 1.81543 1.73637 1.79321 1.58750 1.89949 1.83312 1.83565 1.65952 1.93889 1.50581 1.78787 2.14047 1.94129 2.17877 1.86272 1.69951 1.72159 1.82178 1.73536 1.90328 1.83434 2.95402 2.97861 2.96753 2.92989 3.02088 2.91126 3.05556 3.04577 2.93407 3.10403 3.20633 3.16315 3.04851 3.16179 3.07309 3.10132 2.61314 -1.79195 0.55245 2.43055 -2.70708 1.64982 -0.45390 -0.39705 -2.32333 1.85613 -0.47130 -2.30382 1.34446 -0.48806 0.38065 2.14222 -1.83196 -1.39107 0.37049 2.67949 -1.23215 3.08633 0.62158 -1.34313 0.54765 -0.98109 2.80396 2.40953 0.88078 -1.61735 -0.64739 -2.48427 1.30534 -0.53153 -1.20884 0.68988 0.53357 2.43229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.006992 0.001741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.980060e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.3211531155 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) -0.0183716818 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965197 0.000000 0.983160 1.558075 0.000000 3.426910 3.961583 3.087567 0.000000 3.574583 4.473492 3.164125 4.186701 0.000000 3.139750 4.012582 2.949924 4.521559 0.979496 0.000000 2.764643 3.405114 3.098163 5.328179 2.824502 1.856003 0.000000 1.797466 2.438360 2.252109 4.632446 2.947265 2.114359 0.981549 0.000000 3.111505 3.949177 2.487270 3.604413 0.978133 1.542755 3.121770 2.958185 0.000000 3.200536 3.852996 3.694351 5.531713 3.270527 2.350891 0.965024 1.544666 3.706192 0.000000 3.947934 4.414821 3.396318 0.986552 4.438891 4.905273 5.883801 5.200074 3.730074 6.204419 0.000000 4.692227 5.256724 4.124614 1.550334 4.520283 5.129316 6.320935 5.743087 3.917051 6.596086 0.965196 0.000000 2.754920 3.287497 1.795231 2.915806 2.812894 3.140859 4.140158 3.572571 1.842123 4.810334 2.737836 3.239095 0.000000 3.080719 3.601824 2.226274 2.100094 3.290367 3.723275 4.767189 4.138997 2.385072 5.310960 1.768736 2.300298 0.986089 0.000000 3.434093 3.783510 2.452506 3.641909 3.486508 3.833030 4.797424 4.258906 2.521249 5.556527 3.258680 3.740504 0.964830 1.565535 0.000000 2.838809 3.458475 3.019134 1.782690 4.075388 4.082369 4.419269 3.749563 3.795211 4.360544 2.760392 3.195598 3.686781 3.250951 4.585070 0.000000 3.166992 3.958860 3.266244 2.142936 3.460864 3.543512 4.123632 3.640445 3.369054 4.001712 3.038180 3.235532 3.711128 3.355884 4.659490 0.982258 0.000000 1.874213 2.503558 2.185561 2.157515 3.771144 3.614251 3.712101 2.932927 3.424103 3.765410 3.015439 3.627223 3.229482 3.011893 4.111241 0.977522 1.548326 0.000000 4.253078 5.184076 4.200354 3.420270 2.752579 3.044089 4.114470 4.039440 3.108320 3.927818 4.045403 3.888703 4.214613 4.041084 5.125796 2.789637 1.811004 3.149678 0.000000 3.857455 4.818525 3.675638 3.493886 1.769111 2.159737 3.509749 3.497231 2.201419 3.513735 3.989888 3.907069 3.554047 3.568062 4.427122 3.079518 2.199798 3.172993 0.986803 0.000000 4.948560 5.864098 4.762484 3.451846 3.191415 3.705493 4.983320 4.891730 3.463601 4.859850 3.926857 3.544918 4.455421 4.141362 5.303744 3.229440 2.313236 3.744427 0.965119 1.549718 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:-.6442,-1.5425,-1.1261;-.6121,-2.3944,-1.5786;-.2185,-1.6807,-.2508;2.3451,.0191,-.5185;-1.1921,.6759,1.6227;-1.8964,.3973,1.0016;-2.9729,-.2664,-.3568;-2.2158,-.7614,-.7379;-.5596,-.0701,1.6137;-3.1504,.4431,-.9863;2.8826,-.3742,.2093;3.2244,.3791,.7065;.623,-1.4513,1.3184;1.5062,-1.114,1.038;.7853,-2.179,1.9307;1.1469,.5803,-1.7133;.7544,1.2986,-1.1703;.5093,-.1569,-1.6382;.0495,2.5046,-.0177;-.3792,1.8864,.6209;.765,2.9218,.4778; 1.3455233 0.9558971 0.8584644 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= 2.39D-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 -535.361289329463 -535.361289329 1 5.335106915723e+02 -2.046204288613e+03 5.870209486885e+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= 2.98D+01 1.18D+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= 1.02D+00 1.49D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.01D-02 1.57D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.02D-05 7.40D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.51D-08 2.18D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.83D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.11D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.525 0.573 75.857 1.524 -0.056 74.513 71.381 0.558 71.286 2.077 -0.105 69.161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2016S Mon Apr 24 16:21:06 2023 -19.13197 -19.13120 -19.12405 -19.12289 -19.12118 -19.11418 -19.11310 -1.02978 -1.01795 -1.01424 -1.01135 -1.00779 -0.99469 -0.99258 -0.54969 -0.53909 -0.53073 -0.52908 -0.52712 -0.52245 -0.51983 -0.43524 -0.42326 -0.41369 -0.39620 -0.39356 -0.39068 -0.37332 -0.33282 -0.32837 -0.32536 -0.32267 -0.32163 -0.31537 -0.31300 0.00654 0.04386 0.05010 0.06330 0.07877 0.09690 0.10414 0.11315 0.11744 0.13709 0.14488 0.14951 0.15284 0.15897 0.16431 0.17190 0.17592 0.18273 0.19756 0.20900 0.21004 0.22729 0.22762 0.23026 0.23816 0.25206 0.25272 0.26004 0.26950 0.27338 0.27646 0.27853 0.28679 0.28819 0.29343 0.32415 0.37987 0.42640 0.42912 0.44202 0.47361 0.47999 0.49350 0.50734 0.53823 0.54120 0.55643 0.56736 0.57348 0.58819 0.59429 0.60665 0.63034 0.64187 0.64916 0.66514 0.91484 0.93660 0.96190 0.96783 0.97229 0.99235 1.01171 1.02618 1.02683 1.03634 1.04990 1.05200 1.06162 1.07093 1.07462 1.08363 1.09099 1.09801 1.11571 1.11631 1.14129 1.23649 1.24296 1.25215 1.25645 1.27316 1.28252 1.29837 1.31665 1.33424 1.34837 1.35744 1.38562 1.39585 1.40039 1.43609 1.44297 1.45531 1.47008 1.48813 1.51361 1.56415 1.57443 1.58736 1.59019 1.60957 1.64817 1.66468 1.69027 1.70275 1.73471 1.75440 1.76738 1.79975 1.81438 1.82279 2.01720 2.02644 2.03279 2.03959 2.06699 2.20549 2.25552 2.29206 2.30232 2.33843 2.34240 2.36375 2.43067 2.43336 2.54644 2.56012 2.58170 2.59437 2.61092 2.67722 2.69955 2.71159 2.71905 2.74407 2.75593 2.77409 2.80167 2.84275 3.06512 3.07031 3.07619 3.08696 3.09598 3.12195 3.12733 3.13575 3.14187 3.14983 3.16792 3.17786 3.19061 3.20261 3.29276 3.30505 3.31703 3.32012 3.33471 3.35490 3.36376 3.68842 3.70150 3.71446 3.71765 3.73489 3.74004 3.74730 3.89713 3.90927 3.91334 3.91505 3.93192 3.93715 3.94423 4.99638 5.00557 5.01431 5.02546 5.02862 5.05364 5.06419 5.34366 5.36586 5.39374 5.42476 5.44016 5.47402 5.49352 5.64426 5.64648 5.66352 5.67678 5.68484 5.73395 5.73783 49.87394 49.87795 49.90171 49.90629 49.93182 49.93512 49.96856 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 -0.713470 0.339758 0.388771 0.391196 -0.757483 0.377086 -0.702212 0.389034 0.385169 0.308109 -0.705131 0.309237 -0.755428 0.408057 0.350818 -0.776077 0.405193 0.373257 -0.726337 0.400871 0.309584 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 0.015059 0.004771 -0.005069 -0.004698 0.003446 0.002374 -0.015883 -0.00000 9.32939056e-01 -1.36354747e+00 5.69547238e-01 7.75245868e+01 5.73249952e-01 7.58572758e+01 1.52356886e+00 -5.57198456e-02 7.45132604e+01 -11.3987 -6.6236 -0.0014 -0.0014 -0.0009 3.0896 29.4869 42.4678 48.6814 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 26.5718 42.4396 48.6160 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111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5511,.1031,-1.9302;-.4658,.0187,-2.8879;-.1352,-.7006,-1.546;2.3402,.4832,-.1303;-1.2661,-.9998,1.3939;-1.943,-.64,.7843;-2.9576,.1234,-.5695;-2.1685,.183,-1.1503;-.5953,-1.3906,.799;-3.1603,1.0355,-.3283;2.8839,-.3344,-.0339;3.1763,-.3365,.886;.6635,-1.8803,-.4536;1.5329,-1.45,-.2762;.8523,-2.7881,-.7202;1.1368,1.7752,-.3764;.6971,1.7063,.4992;.5375,1.3023,-.987;-.0916,1.388,2.0981;-.4992,.5102,1.9054;.5915,1.2091,2.7559; 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:-.5511,.1031,-1.9302;-.4658,.0187,-2.8879;-.1352,-.7006,-1.546;2.3402,.4832,-.1303;-1.2661,-.9998,1.3939;-1.943,-.64,.7843;-2.9576,.1234,-.5695;-2.1685,.183,-1.1503;-.5953,-1.3906,.799;-3.1603,1.0355,-.3283;2.8839,-.3344,-.0339;3.1763,-.3365,.886;.6635,-1.8803,-.4536;1.5329,-1.45,-.2762;.8523,-2.7881,-.7202;1.1368,1.7752,-.3764;.6971,1.7063,.4992;.5375,1.3023,-.987;-.0916,1.388,2.0981;-.4992,.5102,1.9054;.5915,1.2091,2.7559; 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/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.3211531155 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) -0.0183716818 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965197 0.000000 0.983160 1.558075 0.000000 3.426910 3.961583 3.087567 0.000000 3.574583 4.473492 3.164125 4.186701 0.000000 3.139750 4.012582 2.949924 4.521559 0.979496 0.000000 2.764643 3.405114 3.098163 5.328179 2.824502 1.856003 0.000000 1.797466 2.438360 2.252109 4.632446 2.947265 2.114359 0.981549 0.000000 3.111505 3.949177 2.487270 3.604413 0.978133 1.542755 3.121770 2.958185 0.000000 3.200536 3.852996 3.694351 5.531713 3.270527 2.350891 0.965024 1.544666 3.706192 0.000000 3.947934 4.414821 3.396318 0.986552 4.438891 4.905273 5.883801 5.200074 3.730074 6.204419 0.000000 4.692227 5.256724 4.124614 1.550334 4.520283 5.129316 6.320935 5.743087 3.917051 6.596086 0.965196 0.000000 2.754920 3.287497 1.795231 2.915806 2.812894 3.140859 4.140158 3.572571 1.842123 4.810334 2.737836 3.239095 0.000000 3.080719 3.601824 2.226274 2.100094 3.290367 3.723275 4.767189 4.138997 2.385072 5.310960 1.768736 2.300298 0.986089 0.000000 3.434093 3.783510 2.452506 3.641909 3.486508 3.833030 4.797424 4.258906 2.521249 5.556527 3.258680 3.740504 0.964830 1.565535 0.000000 2.838809 3.458475 3.019134 1.782690 4.075388 4.082369 4.419269 3.749563 3.795211 4.360544 2.760392 3.195598 3.686781 3.250951 4.585070 0.000000 3.166992 3.958860 3.266244 2.142936 3.460864 3.543512 4.123632 3.640445 3.369054 4.001712 3.038180 3.235532 3.711128 3.355884 4.659490 0.982258 0.000000 1.874213 2.503558 2.185561 2.157515 3.771144 3.614251 3.712101 2.932927 3.424103 3.765410 3.015439 3.627223 3.229482 3.011893 4.111241 0.977522 1.548326 0.000000 4.253078 5.184076 4.200354 3.420270 2.752579 3.044089 4.114470 4.039440 3.108320 3.927818 4.045403 3.888703 4.214613 4.041084 5.125796 2.789637 1.811004 3.149678 0.000000 3.857455 4.818525 3.675638 3.493886 1.769111 2.159737 3.509749 3.497231 2.201419 3.513735 3.989888 3.907069 3.554047 3.568062 4.427122 3.079518 2.199798 3.172993 0.986803 0.000000 4.948560 5.864098 4.762484 3.451846 3.191415 3.705493 4.983320 4.891730 3.463601 4.859850 3.926857 3.544918 4.455421 4.141362 5.303744 3.229440 2.313236 3.744427 0.965119 1.549718 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:-.6442,-1.5425,-1.1261;-.6121,-2.3944,-1.5786;-.2185,-1.6807,-.2508;2.3451,.0191,-.5185;-1.1921,.6759,1.6227;-1.8964,.3973,1.0016;-2.9729,-.2664,-.3568;-2.2158,-.7614,-.7379;-.5596,-.0701,1.6137;-3.1504,.4431,-.9863;2.8826,-.3742,.2093;3.2244,.3791,.7065;.623,-1.4513,1.3184;1.5062,-1.114,1.038;.7853,-2.179,1.9307;1.1469,.5803,-1.7133;.7544,1.2986,-1.1703;.5093,-.1569,-1.6382;.0495,2.5046,-.0177;-.3792,1.8864,.6209;.765,2.9218,.4778; 1.3455233 0.9558971 0.8584644 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= 2.39D-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 -535.361289329463 -535.361289329 1 5.335106941435e+02 -2.046204289502e+03 5.870209470059e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT50.900S Mon Apr 24 16:21:13 2023 -19.13197 -19.13120 -19.12405 -19.12289 -19.12118 -19.11418 -19.11310 -1.02978 -1.01795 -1.01424 -1.01135 -1.00779 -0.99469 -0.99258 -0.54969 -0.53909 -0.53073 -0.52908 -0.52712 -0.52245 -0.51983 -0.43524 -0.42326 -0.41369 -0.39620 -0.39356 -0.39068 -0.37332 -0.33282 -0.32837 -0.32536 -0.32267 -0.32163 -0.31537 -0.31300 0.00654 0.04386 0.05010 0.06330 0.07877 0.09690 0.10414 0.11315 0.11744 0.13709 0.14488 0.14951 0.15284 0.15897 0.16431 0.17190 0.17592 0.18273 0.19756 0.20900 0.21004 0.22729 0.22762 0.23026 0.23816 0.25206 0.25272 0.26004 0.26950 0.27338 0.27646 0.27853 0.28679 0.28819 0.29343 0.32415 0.37987 0.42640 0.42912 0.44202 0.47361 0.47999 0.49350 0.50734 0.53823 0.54120 0.55643 0.56736 0.57348 0.58819 0.59429 0.60665 0.63034 0.64187 0.64916 0.66514 0.91484 0.93660 0.96190 0.96783 0.97229 0.99235 1.01171 1.02618 1.02683 1.03634 1.04990 1.05200 1.06162 1.07093 1.07462 1.08363 1.09099 1.09801 1.11571 1.11631 1.14129 1.23649 1.24296 1.25215 1.25645 1.27316 1.28252 1.29837 1.31665 1.33424 1.34837 1.35744 1.38562 1.39585 1.40039 1.43609 1.44297 1.45531 1.47008 1.48813 1.51361 1.56415 1.57443 1.58736 1.59019 1.60957 1.64817 1.66468 1.69027 1.70275 1.73471 1.75440 1.76738 1.79975 1.81438 1.82279 2.01720 2.02644 2.03279 2.03959 2.06699 2.20549 2.25552 2.29206 2.30232 2.33843 2.34240 2.36375 2.43067 2.43336 2.54644 2.56012 2.58170 2.59437 2.61092 2.67722 2.69955 2.71159 2.71905 2.74407 2.75593 2.77408 2.80167 2.84275 3.06512 3.07031 3.07619 3.08696 3.09598 3.12195 3.12733 3.13575 3.14187 3.14983 3.16792 3.17786 3.19061 3.20261 3.29276 3.30505 3.31703 3.32012 3.33471 3.35490 3.36376 3.68842 3.70150 3.71446 3.71765 3.73489 3.74004 3.74730 3.89713 3.90927 3.91334 3.91505 3.93192 3.93715 3.94423 4.99638 5.00557 5.01431 5.02546 5.02862 5.05364 5.06419 5.34366 5.36586 5.39374 5.42476 5.44016 5.47402 5.49352 5.64426 5.64648 5.66352 5.67678 5.68484 5.73395 5.73783 49.87394 49.87795 49.90171 49.90629 49.93182 49.93512 49.96856 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 -0.713470 0.339758 0.388771 0.391196 -0.757483 0.377086 -0.702212 0.389034 0.385169 0.308109 -0.705131 0.309237 -0.755428 0.408056 0.350818 -0.776077 0.405193 0.373258 -0.726337 0.400871 0.309584 -0.00000 2.3713 -3.4658 1.4476 4.4419 -57.0407 -38.1702 -51.6871 4.8544 16.5144 2.1899 -8.0747 10.7958 -2.7211 4.8544 16.5144 2.1899 16.0859 -40.2980 6.4262 15.5208 34.1604 2.7108 0.6674 -27.2199 9.5138 7.2404 -1035.9976 -461.4420 -450.0368 7.9816 92.1200 48.3500 32.5024 71.1721 -8.0269 -228.8370 -212.5887 -114.2167 -6.0069 32.8399 -4.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612893 RMSD=8.401e-10 Dipole=0.9923877,-1.208442,-0.780292 Quadrupole=-6.797987,-0.7426613,7.5406483,-8.6037574,8.9413663,3.5942659 PG=C01 [X(H14O7)] 0 -0.5510708367 0.1031314964 -1.9301845343 0 -0.4658353635 0.0187435283 -2.8878996256 0 -0.1351587401 -0.7006072013 -1.545965742 0 2.3402383829 0.4831787721 -0.1302932464 0 -1.2661264356 -0.9998236972 1.3939440079 0 -1.9430484282 -0.6400121248 0.7842524325 0 -2.9576027713 0.1233767312 -0.5695067266 0 -2.1685438634 0.1829952292 -1.1502561295 0 -0.5952729046 -1.3905977129 0.7989691771 0 -3.1602690254 1.0355144683 -0.3282550336 0 2.8838545329 -0.3344206909 -0.0338677772 0 3.1762677693 -0.3364607352 0.8859658413 0 0.6635447054 -1.8803115405 -0.4536178024 0 1.5328826932 -1.450026924 -0.2761996812 0 0.8523279181 -2.7881492734 -0.7202408372 0 1.136818966 1.7751512358 -0.3764093698 0 0.697075723 1.7062559367 0.499210607 0 0.5374648587 1.3023309238 -0.9869535129 0 -0.0916387733 1.3879535036 2.0980693219 0 -0.4992200384 0.5101545591 1.9053859947 0 0.5915119902 1.2090959414 2.7559222557 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:-.5511,.1031,-1.9302;-.4658,.0187,-2.8879;-.1352,-.7006,-1.546;2.3402,.4832,-.1303;-1.2661,-.9998,1.3939;-1.943,-.64,.7843;-2.9576,.1234,-.5695;-2.1685,.183,-1.1503;-.5953,-1.3906,.799;-3.1603,1.0355,-.3283;2.8839,-.3344,-.0339;3.1763,-.3365,.886;.6635,-1.8803,-.4536;1.5329,-1.45,-.2762;.8523,-2.7881,-.7202;1.1368,1.7752,-.3764;.6971,1.7063,.4992;.5375,1.3023,-.987;-.0916,1.388,2.0981;-.4992,.5102,1.9054;.5915,1.2091,2.7559; 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/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.3211531155 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) -0.0183716818 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965197 0.000000 0.983160 1.558075 0.000000 3.426910 3.961583 3.087567 0.000000 3.574583 4.473492 3.164125 4.186701 0.000000 3.139750 4.012582 2.949924 4.521559 0.979496 0.000000 2.764643 3.405114 3.098163 5.328179 2.824502 1.856003 0.000000 1.797466 2.438360 2.252109 4.632446 2.947265 2.114359 0.981549 0.000000 3.111505 3.949177 2.487270 3.604413 0.978133 1.542755 3.121770 2.958185 0.000000 3.200536 3.852996 3.694351 5.531713 3.270527 2.350891 0.965024 1.544666 3.706192 0.000000 3.947934 4.414821 3.396318 0.986552 4.438891 4.905273 5.883801 5.200074 3.730074 6.204419 0.000000 4.692227 5.256724 4.124614 1.550334 4.520283 5.129316 6.320935 5.743087 3.917051 6.596086 0.965196 0.000000 2.754920 3.287497 1.795231 2.915806 2.812894 3.140859 4.140158 3.572571 1.842123 4.810334 2.737836 3.239095 0.000000 3.080719 3.601824 2.226274 2.100094 3.290367 3.723275 4.767189 4.138997 2.385072 5.310960 1.768736 2.300298 0.986089 0.000000 3.434093 3.783510 2.452506 3.641909 3.486508 3.833030 4.797424 4.258906 2.521249 5.556527 3.258680 3.740504 0.964830 1.565535 0.000000 2.838809 3.458475 3.019134 1.782690 4.075388 4.082369 4.419269 3.749563 3.795211 4.360544 2.760392 3.195598 3.686781 3.250951 4.585070 0.000000 3.166992 3.958860 3.266244 2.142936 3.460864 3.543512 4.123632 3.640445 3.369054 4.001712 3.038180 3.235532 3.711128 3.355884 4.659490 0.982258 0.000000 1.874213 2.503558 2.185561 2.157515 3.771144 3.614251 3.712101 2.932927 3.424103 3.765410 3.015439 3.627223 3.229482 3.011893 4.111241 0.977522 1.548326 0.000000 4.253078 5.184076 4.200354 3.420270 2.752579 3.044089 4.114470 4.039440 3.108320 3.927818 4.045403 3.888703 4.214613 4.041084 5.125796 2.789637 1.811004 3.149678 0.000000 3.857455 4.818525 3.675638 3.493886 1.769111 2.159737 3.509749 3.497231 2.201419 3.513735 3.989888 3.907069 3.554047 3.568062 4.427122 3.079518 2.199798 3.172993 0.986803 0.000000 4.948560 5.864098 4.762484 3.451846 3.191415 3.705493 4.983320 4.891730 3.463601 4.859850 3.926857 3.544918 4.455421 4.141362 5.303744 3.229440 2.313236 3.744427 0.965119 1.549718 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:-.6442,-1.5425,-1.1261;-.6121,-2.3944,-1.5786;-.2185,-1.6807,-.2508;2.3451,.0191,-.5185;-1.1921,.6759,1.6227;-1.8964,.3973,1.0016;-2.9729,-.2664,-.3568;-2.2158,-.7614,-.7379;-.5596,-.0701,1.6137;-3.1504,.4431,-.9863;2.8826,-.3742,.2093;3.2244,.3791,.7065;.623,-1.4513,1.3184;1.5062,-1.114,1.038;.7853,-2.179,1.9307;1.1469,.5803,-1.7133;.7544,1.2986,-1.1703;.5093,-.1569,-1.6382;.0495,2.5046,-.0177;-.3792,1.8864,.6209;.765,2.9218,.4778; 1.3455233 0.9558971 0.8584644 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= 2.39D-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 -535.361289329463 -535.361289329 1 5.335106941435e+02 -2.046204289502e+03 5.870209470059e+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 7.7911 159.14 0.0138 0.000 35 36 0.69300 -535.074972095 2 Singlet-A 7.8663 157.61 0.0742 0.000 34 36 0.69090 3 Singlet-A 7.9952 155.07 0.0689 0.000 32 36 -0.17705 33 36 0.65316 33 38 0.12124 4 Singlet-A 8.0389 154.23 0.0243 0.000 30 36 -0.15504 32 36 0.62451 32 37 0.13973 33 36 0.17129 5 Singlet-A 8.0857 153.34 0.0646 0.000 31 36 0.66707 31 37 -0.13600 6 Singlet-A 8.1475 152.18 0.1019 0.000 30 36 0.66500 32 36 0.15279 7 Singlet-A 8.2714 149.90 0.1725 0.000 29 36 0.67525 29 38 -0.10087 8 Singlet-A 8.8895 139.47 0.0062 0.000 35 37 0.63155 35 38 -0.21828 9 Singlet-A 8.9273 138.88 0.0072 0.000 32 36 -0.14892 32 37 0.19017 34 37 0.59407 35 38 -0.14743 10 Singlet-A 9.0080 137.64 0.0317 0.000 33 36 -0.14963 33 37 -0.35723 33 38 0.25321 34 37 0.17318 34 38 -0.16273 35 37 0.18472 35 38 0.37218 35 40 0.10260 11 Singlet-A 9.0785 136.57 0.0113 0.000 32 36 -0.12324 32 37 0.52230 32 38 0.16083 32 40 -0.11847 34 37 -0.21997 35 37 0.14619 35 38 0.26838 12 Singlet-A 9.1215 135.93 0.0110 0.000 32 37 -0.19209 33 37 0.44059 33 38 -0.19908 34 37 0.15444 35 38 0.41602 13 Singlet-A 9.1353 135.72 0.0281 0.000 31 36 0.11353 31 37 0.33282 32 37 -0.13703 34 38 0.53722 35 38 0.10843 14 Singlet-A 9.1574 135.39 0.0060 0.000 31 36 0.11388 31 37 0.49470 31 40 0.10883 32 38 0.10823 33 38 -0.16862 34 38 -0.37046 35 37 -0.12774 15 Singlet-A 9.2771 133.65 0.0259 0.000 28 36 -0.13968 29 38 0.15155 30 37 0.40444 30 39 0.14198 31 37 -0.15456 33 37 -0.25326 33 38 -0.36766 16 Singlet-A 9.2919 133.43 0.0122 0.000 29 37 -0.16276 30 37 0.42287 30 38 -0.15077 33 37 0.21702 33 38 0.36383 35 39 -0.11009 17 Singlet-A 9.3035 133.27 0.0105 0.000 29 37 0.24842 29 38 0.10186 29 39 0.16223 30 36 0.12135 30 37 0.12995 30 38 0.48066 32 38 -0.15639 33 37 0.13519 33 38 0.15102 35 39 0.10644 18 Singlet-A 9.3645 132.40 0.0391 0.000 28 36 0.42438 29 38 0.17339 31 38 0.15284 32 37 -0.10079 32 38 0.36435 34 39 -0.21885 35 39 -0.14711 19 Singlet-A 9.3875 132.07 0.0266 0.000 30 38 -0.16242 31 38 0.37526 35 39 0.51401 20 Singlet-A 9.4015 131.88 0.0242 0.000 28 36 -0.11453 29 37 0.19897 29 38 -0.12448 30 37 0.12948 31 38 -0.31049 32 37 -0.15401 32 38 0.41509 35 39 0.26897 PT1835.400S Mon Apr 24 16:25:03 2023 -19.13197 -19.13120 -19.12405 -19.12289 -19.12118 -19.11418 -19.11310 -1.02978 -1.01795 -1.01424 -1.01135 -1.00779 -0.99469 -0.99258 -0.54969 -0.53909 -0.53073 -0.52908 -0.52712 -0.52245 -0.51983 -0.43524 -0.42326 -0.41369 -0.39620 -0.39356 -0.39068 -0.37332 -0.33282 -0.32837 -0.32536 -0.32267 -0.32163 -0.31537 -0.31300 0.00654 0.04386 0.05010 0.06330 0.07877 0.09690 0.10414 0.11315 0.11744 0.13709 0.14488 0.14951 0.15284 0.15897 0.16431 0.17190 0.17592 0.18273 0.19756 0.20900 0.21004 0.22729 0.22762 0.23026 0.23816 0.25206 0.25272 0.26004 0.26950 0.27338 0.27646 0.27853 0.28679 0.28819 0.29343 0.32415 0.37987 0.42640 0.42912 0.44202 0.47361 0.47999 0.49350 0.50734 0.53823 0.54120 0.55643 0.56736 0.57348 0.58819 0.59429 0.60665 0.63034 0.64187 0.64916 0.66514 0.91484 0.93660 0.96190 0.96783 0.97229 0.99235 1.01171 1.02618 1.02683 1.03634 1.04990 1.05200 1.06162 1.07093 1.07462 1.08363 1.09099 1.09801 1.11571 1.11631 1.14129 1.23649 1.24296 1.25215 1.25645 1.27316 1.28252 1.29837 1.31665 1.33424 1.34837 1.35744 1.38562 1.39585 1.40039 1.43609 1.44297 1.45531 1.47008 1.48813 1.51361 1.56415 1.57443 1.58736 1.59019 1.60957 1.64817 1.66468 1.69027 1.70275 1.73471 1.75440 1.76738 1.79975 1.81438 1.82279 2.01720 2.02644 2.03279 2.03959 2.06699 2.20549 2.25552 2.29206 2.30232 2.33843 2.34240 2.36375 2.43067 2.43336 2.54644 2.56012 2.58170 2.59437 2.61092 2.67722 2.69955 2.71159 2.71905 2.74407 2.75593 2.77408 2.80167 2.84275 3.06512 3.07031 3.07619 3.08696 3.09598 3.12195 3.12733 3.13575 3.14187 3.14983 3.16792 3.17786 3.19061 3.20261 3.29276 3.30505 3.31703 3.32012 3.33471 3.35490 3.36376 3.68842 3.70150 3.71446 3.71765 3.73489 3.74004 3.74730 3.89713 3.90927 3.91334 3.91505 3.93192 3.93715 3.94423 4.99638 5.00557 5.01431 5.02546 5.02862 5.05364 5.06419 5.34366 5.36586 5.39374 5.42476 5.44016 5.47402 5.49352 5.64426 5.64648 5.66352 5.67678 5.68484 5.73395 5.73783 49.87394 49.87795 49.90171 49.90629 49.93182 49.93512 49.96856 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 -0.713470 0.339758 0.388771 0.391196 -0.757483 0.377086 -0.702212 0.389034 0.385169 0.308109 -0.705131 0.309237 -0.755428 0.408056 0.350818 -0.776077 0.405193 0.373258 -0.726337 0.400871 0.309584 -0.00000 2.3713 -3.4658 1.4476 4.4419 -57.0407 -38.1702 -51.6871 4.8544 16.5144 2.1899 -8.0747 10.7958 -2.7211 4.8544 16.5144 2.1899 16.0859 -40.2980 6.4262 15.5208 34.1604 2.7108 0.6674 -27.2199 9.5138 7.2404 -1035.9976 -461.4420 -450.0368 7.9816 92.1200 48.3500 32.5024 71.1721 -8.0269 -228.8370 -212.5887 -114.2167 -6.0069 32.8399 -4.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612893 RMSD=8.401e-10 PG=C01 [X(H14O7)] 0 -0.5510708367 0.1031314964 -1.9301845343 0 -0.4658353635 0.0187435283 -2.8878996256 0 -0.1351587401 -0.7006072013 -1.545965742 0 2.3402383829 0.4831787721 -0.1302932464 0 -1.2661264356 -0.9998236972 1.3939440079 0 -1.9430484282 -0.6400121248 0.7842524325 0 -2.9576027713 0.1233767312 -0.5695067266 0 -2.1685438634 0.1829952292 -1.1502561295 0 -0.5952729046 -1.3905977129 0.7989691771 0 -3.1602690254 1.0355144683 -0.3282550336 0 2.8838545329 -0.3344206909 -0.0338677772 0 3.1762677693 -0.3364607352 0.8859658413 0 0.6635447054 -1.8803115405 -0.4536178024 0 1.5328826932 -1.450026924 -0.2761996812 0 0.8523279181 -2.7881492734 -0.7202408372 0 1.136818966 1.7751512358 -0.3764093698 0 0.697075723 1.7062559367 0.499210607 0 0.5374648587 1.3023309238 -0.9869535129 0 -0.0916387733 1.3879535036 2.0980693219 0 -0.4992200384 0.5101545591 1.9053859947 0 0.5915119902 1.2090959414 2.7559222557 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:-.5511,.1031,-1.9302;-.4658,.0187,-2.8879;-.1352,-.7006,-1.546;2.3402,.4832,-.1303;-1.2661,-.9998,1.3939;-1.943,-.64,.7843;-2.9576,.1234,-.5695;-2.1685,.183,-1.1503;-.5953,-1.3906,.799;-3.1603,1.0355,-.3283;2.8839,-.3344,-.0339;3.1763,-.3365,.886;.6635,-1.8803,-.4536;1.5329,-1.45,-.2762;.8523,-2.7881,-.7202;1.1368,1.7752,-.3764;.6971,1.7063,.4992;.5375,1.3023,-.987;-.0916,1.388,2.0981;-.4992,.5102,1.9054;.5915,1.2091,2.7559; 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/ CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 390.3211531155 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) -0.0183716818 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965197 0.000000 0.983160 1.558075 0.000000 3.426910 3.961583 3.087567 0.000000 3.574583 4.473492 3.164125 4.186701 0.000000 3.139750 4.012582 2.949924 4.521559 0.979496 0.000000 2.764643 3.405114 3.098163 5.328179 2.824502 1.856003 0.000000 1.797466 2.438360 2.252109 4.632446 2.947265 2.114359 0.981549 0.000000 3.111505 3.949177 2.487270 3.604413 0.978133 1.542755 3.121770 2.958185 0.000000 3.200536 3.852996 3.694351 5.531713 3.270527 2.350891 0.965024 1.544666 3.706192 0.000000 3.947934 4.414821 3.396318 0.986552 4.438891 4.905273 5.883801 5.200074 3.730074 6.204419 0.000000 4.692227 5.256724 4.124614 1.550334 4.520283 5.129316 6.320935 5.743087 3.917051 6.596086 0.965196 0.000000 2.754920 3.287497 1.795231 2.915806 2.812894 3.140859 4.140158 3.572571 1.842123 4.810334 2.737836 3.239095 0.000000 3.080719 3.601824 2.226274 2.100094 3.290367 3.723275 4.767189 4.138997 2.385072 5.310960 1.768736 2.300298 0.986089 0.000000 3.434093 3.783510 2.452506 3.641909 3.486508 3.833030 4.797424 4.258906 2.521249 5.556527 3.258680 3.740504 0.964830 1.565535 0.000000 2.838809 3.458475 3.019134 1.782690 4.075388 4.082369 4.419269 3.749563 3.795211 4.360544 2.760392 3.195598 3.686781 3.250951 4.585070 0.000000 3.166992 3.958860 3.266244 2.142936 3.460864 3.543512 4.123632 3.640445 3.369054 4.001712 3.038180 3.235532 3.711128 3.355884 4.659490 0.982258 0.000000 1.874213 2.503558 2.185561 2.157515 3.771144 3.614251 3.712101 2.932927 3.424103 3.765410 3.015439 3.627223 3.229482 3.011893 4.111241 0.977522 1.548326 0.000000 4.253078 5.184076 4.200354 3.420270 2.752579 3.044089 4.114470 4.039440 3.108320 3.927818 4.045403 3.888703 4.214613 4.041084 5.125796 2.789637 1.811004 3.149678 0.000000 3.857455 4.818525 3.675638 3.493886 1.769111 2.159737 3.509749 3.497231 2.201419 3.513735 3.989888 3.907069 3.554047 3.568062 4.427122 3.079518 2.199798 3.172993 0.986803 0.000000 4.948560 5.864098 4.762484 3.451846 3.191415 3.705493 4.983320 4.891730 3.463601 4.859850 3.926857 3.544918 4.455421 4.141362 5.303744 3.229440 2.313236 3.744427 0.965119 1.549718 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:-.6442,-1.5425,-1.1261;-.6121,-2.3944,-1.5786;-.2185,-1.6807,-.2508;2.3451,.0191,-.5185;-1.1921,.6759,1.6227;-1.8964,.3973,1.0016;-2.9729,-.2664,-.3568;-2.2158,-.7614,-.7379;-.5596,-.0701,1.6137;-3.1504,.4431,-.9863;2.8826,-.3742,.2093;3.2244,.3791,.7065;.623,-1.4513,1.3184;1.5062,-1.114,1.038;.7853,-2.179,1.9307;1.1469,.5803,-1.7133;.7544,1.2986,-1.1703;.5093,-.1569,-1.6382;.0495,2.5046,-.0177;-.3792,1.8864,.6209;.765,2.9218,.4778; 1.3455233 0.9558971 0.8584644 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= 1.42D-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 -535.366777311781 -535.380380901437 -0.013603589655 -535.380444438477 -0.000063537040 -535.380456486263 -0.000012047786 -535.380463070936 -0.000006584673 -535.380463120584 -0.000000049648 -535.380463127948 -0.000000007364 -535.380463128265 -0.000000000317 -535.380463128 8 5.334628688654e+02 -2.046361783281e+03 5.872070922642e+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. PT553.400S Mon Apr 24 16:26:13 2023 -19.13168 -19.13089 -19.12376 -19.12273 -19.12085 -19.11402 -19.11293 -1.02884 -1.01693 -1.01311 -1.01028 -1.00663 -0.99357 -0.99139 -0.54866 -0.53800 -0.52954 -0.52783 -0.52594 -0.52130 -0.51871 -0.43523 -0.42338 -0.41380 -0.39645 -0.39380 -0.39081 -0.37356 -0.33307 -0.32857 -0.32553 -0.32293 -0.32181 -0.31559 -0.31320 0.00554 0.04242 0.04840 0.06173 0.07720 0.09501 0.10263 0.11249 0.11646 0.13611 0.14344 0.14800 0.15174 0.15765 0.16228 0.16955 0.17345 0.18072 0.19513 0.20560 0.20696 0.22226 0.22465 0.22729 0.23407 0.24597 0.24720 0.25633 0.26788 0.26982 0.27261 0.27596 0.28349 0.28415 0.28956 0.31117 0.35765 0.41121 0.41514 0.42024 0.45889 0.46250 0.46776 0.48710 0.50590 0.51440 0.52731 0.53332 0.53595 0.54131 0.54323 0.55335 0.56044 0.57441 0.58804 0.60017 0.61907 0.62922 0.65169 0.66197 0.66391 0.68608 0.70182 0.71426 0.72424 0.73195 0.75288 0.75844 0.76460 0.79063 0.80060 0.81724 0.84405 0.85283 0.85470 0.86890 0.87187 0.88435 0.89280 0.89934 0.90966 0.92019 0.93313 0.94159 0.94803 0.95601 0.95733 0.96637 0.98364 0.98997 1.00705 1.01404 1.02321 1.02826 1.03544 1.04061 1.05163 1.06751 1.07722 1.08196 1.08857 1.09999 1.10648 1.11326 1.13294 1.13550 1.14919 1.16063 1.19553 1.20330 1.20617 1.22779 1.25101 1.25515 1.26892 1.28729 1.29562 1.32094 1.33656 1.34532 1.35012 1.35970 1.37562 1.39335 1.40939 1.41504 1.44235 1.47108 1.48462 1.49712 1.52401 1.53230 1.54367 1.55644 1.56852 1.57603 1.60075 1.60349 1.61849 1.64829 1.67061 1.68825 1.73436 1.76015 1.78240 1.81596 1.85799 1.86779 1.92104 1.94143 2.04138 2.06528 2.08026 2.15053 2.17640 2.20939 2.23476 2.25155 2.28617 2.33201 2.35583 2.67851 2.70348 2.72825 2.73495 2.73800 2.75610 2.77603 2.78513 2.81052 2.84166 2.85462 2.87708 2.94388 2.98332 3.09650 3.10568 3.11767 3.12749 3.14839 3.18129 3.20551 3.22873 3.24603 3.26282 3.27654 3.30021 3.30763 3.32330 3.33634 3.35052 3.36880 3.38225 3.40241 3.41981 3.44551 3.44599 3.45191 3.47339 3.47528 3.48065 3.48935 3.50883 3.51821 3.53177 3.54990 3.55674 3.58013 3.60275 3.62862 3.76987 3.80390 3.82813 3.84823 3.85816 3.94110 3.95663 4.00367 4.03731 4.04792 4.05743 4.07786 4.10577 4.13220 4.14646 4.16365 4.18302 4.20080 4.20488 4.23364 4.24313 4.32198 4.33149 4.33679 4.34874 4.38105 4.38989 4.41082 4.63167 4.64096 4.64632 4.65424 4.65740 4.75211 4.76280 4.83173 4.84766 4.86177 4.87269 4.88450 4.89663 4.90047 5.01368 5.01935 5.02639 5.04010 5.04428 5.13585 5.15353 5.16746 5.17494 5.18710 5.20927 5.22683 5.22879 5.26356 5.27524 5.28033 5.29178 5.29967 5.31641 5.33015 5.33425 5.34489 5.35706 5.36925 5.38134 5.39094 5.40767 5.41711 5.42164 5.42839 5.44122 5.45717 5.47845 5.54758 5.55261 5.57439 5.58831 5.59014 5.60060 5.60342 5.60894 5.60942 5.64180 5.67830 5.69132 5.71186 5.71747 5.74730 5.76027 5.78720 5.79189 5.84242 5.86540 5.88744 5.91393 5.93697 6.92976 6.94393 6.95404 6.96953 6.98280 6.99056 7.01140 7.01245 7.02621 7.03236 7.07821 7.08971 7.10049 7.16313 14.35295 14.36421 14.37284 14.37507 14.37659 14.37934 14.38627 14.39180 14.39817 14.40191 14.40730 14.41745 14.43652 14.44148 14.45777 14.46015 14.46487 14.48087 14.48481 14.49927 14.52084 14.67185 14.67538 14.68077 14.68583 14.68897 14.69635 14.71024 15.05846 15.06076 15.06520 15.06708 15.07354 15.08169 15.08606 50.00276 50.01326 50.02637 50.03002 50.03917 50.07293 50.08165 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 -0.715140 0.296437 0.431820 0.477131 -0.832854 0.416787 -0.761210 0.465437 0.413074 0.284051 -0.773726 0.284429 -0.745564 0.463321 0.304350 -0.847613 0.443501 0.404096 -0.783892 0.486663 0.288901 -0.00000 2.2895 -3.4033 1.3975 4.3333 -56.0169 -37.8870 -50.9867 4.5655 15.8529 2.0450 -7.7200 10.4098 -2.6898 4.5655 15.8529 2.0450 15.1716 -38.9646 6.1291 15.1941 32.8190 3.1020 0.9975 -26.4590 8.9977 6.9011 -1018.7623 -458.8416 -444.0203 5.9890 88.3209 46.9760 30.3781 67.3038 -7.5875 -226.9086 -211.1597 -113.0812 -6.1027 32.3692 -4.8955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804631 RMSD=7.431e-09 Dipole=0.9593324,-1.178914,-0.7722151 Quadrupole=-6.4951832,-0.7054167,7.2005999,-8.3003241,8.5270108,3.5068236 PG=C01 [X(H14O7)] 0 -0.5510708367 0.1031314964 -1.9301845343 0 -0.4658353635 0.0187435283 -2.8878996256 0 -0.1351587401 -0.7006072013 -1.545965742 0 2.3402383829 0.4831787721 -0.1302932464 0 -1.2661264356 -0.9998236972 1.3939440079 0 -1.9430484282 -0.6400121248 0.7842524325 0 -2.9576027713 0.1233767312 -0.5695067266 0 -2.1685438634 0.1829952292 -1.1502561295 0 -0.5952729046 -1.3905977129 0.7989691771 0 -3.1602690254 1.0355144683 -0.3282550336 0 2.8838545329 -0.3344206909 -0.0338677772 0 3.1762677693 -0.3364607352 0.8859658413 0 0.6635447054 -1.8803115405 -0.4536178024 0 1.5328826932 -1.450026924 -0.2761996812 0 0.8523279181 -2.7881492734 -0.7202408372 0 1.136818966 1.7751512358 -0.3764093698 0 0.697075723 1.7062559367 0.499210607 0 0.5374648587 1.3023309238 -0.9869535129 0 -0.0916387733 1.3879535036 2.0980693219 0 -0.4992200384 0.5101545591 1.9053859947 0 0.5915119902 1.2090959414 2.7559222557