Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF65 gas 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 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:.2146,2.3233,-1.5296;.9442,1.9686,-.9477;.4337,2.0406,-2.4197;-.7043,1.1907,2.6533;-1.7347,1.0805,-.3791;-2.5678,1.5409,-.4924;-.3451,-2.1488,1.6949;-.8526,-2.588,2.3778;-1.0428,1.5894,-.8981;-.3365,-1.2036,1.9277;-.4399,.6145,1.935;-1.0033,.8398,1.1607;-1.0647,-1.7017,-1.0103;-1.4417,-.8145,-.9331;-1.0233,-2.0274,-.0968;1.6569,-1.3874,-.8758;1.8084,-2.0098,-.1607;.7043,-1.4979,-1.0862;1.9076,1.1279,.0797;1.9225,.2127,-.2851;1.3893,1.0508,.8897; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071396/Gau-33779.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071396/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF65/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF65 gas 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 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9984 0.9593 1.5869 1.6402 0.9581 0.9586 1.0035 1.7216 0.9575 0.9734 1.9196 1.8211 0.9838 0.967 0.9707 1.7824 0.96 0.9818 1.7262 0.9853 0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 4 4 10 14 14 15 7 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 9 9 9 12 12 10 15 15 10 12 12 15 18 18 13 18 20 20 20 21 21 105.6124 100.5306 114.4539 107.1288 122.8214 103.9168 106.2275 120.4886 99.4944 128.2528 107.121 104.9462 104.4432 106.584 92.066 156.1546 103.8756 108.7731 109.0848 104.6638 104.5567 104.1708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 7 5 13 16 1 1 7 5 13 16 2 9 10 12 18 20 2 9 10 12 18 20 19 5 11 11 16 19 19 5 11 11 16 19 12 16 14 15 1 3 12 16 14 15 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.6652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0499 165.9549 172.7958 181.6237 176.3512 172.9163 172.6711 181.3462 170.6751 165.268 170.5384 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 2 2 3 3 3 3 9 9 6 6 9 9 8 8 15 15 8 10 14 18 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 6 12 6 12 20 21 20 21 4 10 4 10 4 12 4 12 13 13 7 7 17 20 17 20 2 21 2 21 154.2173 23.7478 -94.4998 135.0307 -43.5002 -150.9343 73.2334 -34.2006 -19.7583 121.5961 102.3408 -116.3047 15.8923 -108.902 139.2668 14.4725 166.2345 50.9404 -74.1576 33.5536 126.241 14.4322 22.0318 -89.7771 -153.1091 -45.8611 -41.9973 65.2507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.5748710364 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= 4.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 58 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00180 0.00210 0.00317 0.00428 0.00696 0.00864 0.00992 0.01151 0.01213 0.01601 0.01639 0.02015 0.02111 0.02265 0.02491 0.02884 0.03297 0.03347 0.03553 0.04556 0.04784 0.05107 0.05447 0.05917 0.06391 0.06950 0.07355 0.07703 0.08023 0.08496 0.09005 0.09807 0.10299 0.10936 0.11713 0.13358 0.14317 0.14830 0.16502 0.19616 0.36720 0.46665 0.48551 0.49282 0.50306 0.51648 0.52756 0.53242 0.54503 0.55141 0.55779 0.56016 0.56419 0.56898 0.60584 1.17986 -1.18353462e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.85293 1.83758 3.09501 3.55754 1.81753 1.81745 1.89722 3.33284 1.81598 1.84416 3.46745 3.47857 1.86149 1.83578 1.84647 3.21694 1.81635 1.87435 3.81322 1.83623 1.83249 1.76284 1.77294 1.84980 1.87414 2.20360 1.83580 1.86499 2.19869 1.78430 2.24246 1.86849 1.88487 1.82775 1.84425 1.93262 2.85839 1.86707 2.25160 1.81108 1.56988 1.83800 1.83872 2.92582 2.98687 2.79435 2.93483 2.94197 2.60776 2.64741 2.99895 3.26024 2.96138 3.06298 3.00332 2.36487 -0.03220 -2.10986 1.77625 -0.15798 -1.97158 1.68869 -0.12491 -0.46415 2.07578 1.75355 -1.98970 0.45067 -1.82836 2.73346 0.45443 2.38393 0.26157 -0.80357 1.17657 -2.64857 1.18703 1.70163 -0.74595 2.29906 -2.22151 -1.66178 0.10083 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00007 0.00026 -0.00001 -0.00002 0.00000 0.00019 -0.00001 -0.00003 -0.00019 0.00010 -0.00004 0.00003 0.00003 -0.00066 0.00003 0.00013 0.00013 -0.00002 0.00001 -0.00007 -0.00026 0.00012 0.00011 0.00030 -0.00001 0.00009 0.00075 0.00031 -0.00023 0.00015 -0.00003 -0.00001 0.00011 -0.00020 -0.00055 -0.00032 -0.00018 0.00012 0.00060 0.00013 -0.00000 0.00035 -0.00008 0.00007 -0.00034 0.00028 -0.00070 -0.00042 0.00005 0.00026 -0.00003 0.00011 -0.00028 0.00030 -0.00021 0.00017 -0.00034 0.00008 0.00002 0.00018 0.00012 -0.00033 -0.00055 0.00022 -0.00000 -0.00118 -0.00125 0.00012 0.00005 0.00057 -0.00039 0.00058 0.00061 -0.00066 -0.00027 -0.00067 -0.00029 0.00086 0.00101 0.00037 0.00052 -0.00002 -0.00003 0.00008 0.00006 -0.00000 0.00000 -0.00002 0.00010 -0.00001 0.00003 -0.00002 -0.00013 -0.00001 -0.00002 -0.00001 0.00029 0.00001 -0.00005 -0.00018 0.00002 -0.00002 0.00006 -0.00014 -0.00004 -0.00009 0.00014 0.00011 -0.00002 0.00026 -0.00017 0.00017 -0.00012 -0.00013 0.00007 -0.00019 0.00025 0.00005 0.00006 0.00009 -0.00015 -0.00019 0.00003 0.00001 0.00006 0.00011 0.00014 0.00026 -0.00000 0.00023 0.00018 0.00001 -0.00004 0.00006 0.00007 0.00004 0.00019 0.00002 0.00021 0.00004 -0.00003 -0.00001 -0.00005 -0.00003 -0.00005 -0.00009 0.00001 -0.00004 -0.00048 -0.00024 -0.00024 -0.00000 0.00011 0.00012 -0.00016 -0.00022 0.00018 0.00012 0.00008 0.00002 -0.00006 -0.00004 -0.00011 -0.00009 -0.00002 0.00002 0.00001 0.00032 -0.00001 -0.00002 -0.00002 0.00030 -0.00002 -0.00001 -0.00021 -0.00003 -0.00005 0.00001 0.00002 -0.00037 0.00003 0.00008 -0.00005 -0.00001 -0.00002 -0.00001 -0.00041 0.00008 0.00002 0.00044 0.00010 0.00007 0.00101 0.00014 -0.00006 0.00002 -0.00016 0.00006 -0.00008 0.00005 -0.00050 -0.00026 -0.00008 -0.00003 0.00041 0.00017 0.00001 0.00041 0.00004 0.00021 -0.00008 0.00027 -0.00047 -0.00024 0.00006 0.00022 0.00003 0.00018 -0.00024 0.00049 -0.00020 0.00038 -0.00030 0.00005 0.00001 0.00013 0.00009 -0.00038 -0.00064 0.00023 -0.00004 -0.00165 -0.00149 -0.00011 0.00005 0.00068 -0.00027 0.00042 0.00039 -0.00048 -0.00015 -0.00059 -0.00026 0.00079 0.00097 0.00026 0.00044 1.85291 1.83761 3.09502 3.55786 1.81751 1.81744 1.89720 3.33313 1.81597 1.84415 3.46724 3.47854 1.86144 1.83579 1.84650 3.21657 1.81639 1.87443 3.81316 1.83622 1.83247 1.76283 1.77254 1.84988 1.87416 2.20403 1.83590 1.86506 2.19971 1.78444 2.24240 1.86851 1.88470 1.82781 1.84417 1.93267 2.85789 1.86681 2.25151 1.81105 1.57029 1.83816 1.83873 2.92623 2.98691 2.79456 2.93475 2.94225 2.60729 2.64718 2.99901 3.26047 2.96141 3.06316 3.00308 2.36536 -0.03240 -2.10948 1.77595 -0.15793 -1.97157 1.68882 -0.12482 -0.46453 2.07514 1.75378 -1.98974 0.44902 -1.82986 2.73335 0.45447 2.38460 0.26130 -0.80314 1.17696 -2.64905 1.18688 1.70104 -0.74621 2.29986 -2.22054 -1.66152 0.10127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000009 0.001272 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.788362e-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 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9805 0.9724 1.6378 1.8826 0.9618 0.9618 1.004 1.7637 0.961 0.9759 1.8349 1.8408 0.9851 0.9715 0.9771 1.7023 0.9612 0.9919 2.0179 0.9717 0.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 6 6 9 8 8 10 4 4 10 14 14 15 7 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 9 9 9 12 12 10 15 15 10 12 12 15 18 18 13 18 20 20 20 21 21 101.003 101.5822 105.9859 107.3801 126.2568 105.1839 106.8559 125.9759 102.2331 128.4837 107.0565 107.9949 104.7223 105.6677 110.731 163.7736 106.9753 129.0069 103.767 89.9474 105.3096 105.3506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 7 5 13 16 1 1 7 5 13 2 9 10 12 18 20 2 9 10 12 18 19 5 11 11 16 19 19 5 11 11 16 12 16 14 15 1 3 12 16 14 15 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.6372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1353 160.1042 168.1534 168.5626 149.4137 151.6857 171.8272 186.7981 169.6746 175.4958 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 2 2 3 3 3 3 9 9 6 6 9 9 8 8 15 15 8 10 14 18 14 14 15 15 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 6 12 6 12 20 21 20 21 4 10 4 10 4 12 4 12 13 13 7 7 17 20 17 20 2 21 2 135.497 -1.8451 -120.8861 101.7718 -9.0518 -112.9634 96.7547 -7.1568 -26.5938 118.9335 100.4712 -114.0014 25.8216 -104.7575 156.6157 26.0366 136.5889 14.9868 -46.041 67.4127 -151.7521 68.012 97.4962 -42.7397 131.7267 -127.2832 -95.2131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185669605 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:.2146,2.3233,-1.5296;.9442,1.9686,-.9477;.4337,2.0406,-2.4197;-.7043,1.1907,2.6533;-1.7347,1.0805,-.3791;-2.5678,1.5409,-.4924;-.3451,-2.1488,1.6949;-.8526,-2.588,2.3778;-1.0427,1.5894,-.8981;-.3365,-1.2036,1.9277;-.4399,.6145,1.935;-1.0033,.8398,1.1607;-1.0647,-1.7017,-1.0103;-1.4417,-.8145,-.9331;-1.0233,-2.0274,-.0968;1.6569,-1.3874,-.8758;1.8084,-2.0098,-.1607;.7043,-1.4979,-1.0862;1.9076,1.1279,.0797;1.9225,.2127,-.2851;1.3893,1.0508,.8897; 0.000000 0.998425 0.000000 0.959286 1.559684 0.000000 4.429909 4.036092 5.268118 0.000000 2.582219 2.878979 3.128538 3.204639 0.000000 3.070763 3.567144 3.601866 3.672983 0.958625 0.000000 5.541673 5.059456 5.923437 3.492837 4.081736 4.831014 0.000000 6.366128 5.920289 6.789284 3.791647 4.672923 5.312983 0.957542 0.000000 1.586915 2.023435 2.167690 3.589716 1.003545 1.578840 4.602641 5.312081 0.000000 4.969497 4.468890 5.478868 2.528775 3.534595 4.285793 0.973441 1.544485 4.035446 0.000000 3.918163 3.472649 4.664822 0.958053 2.692391 3.358365 2.775342 3.259222 3.056206 1.821104 0.000000 3.304802 3.084197 4.040553 1.562259 1.721567 2.381552 3.106460 3.640556 2.191334 2.282195 0.983792 0.000000 4.255239 4.184595 4.270434 4.681663 2.930440 3.611369 2.834735 3.508490 3.293087 3.067579 3.798706 3.343011 0.000000 3.597952 3.665889 3.725458 4.174620 1.995930 2.647748 3.144714 3.801875 2.437087 3.091453 3.357409 2.704221 0.967002 0.000000 4.744939 4.534692 4.905900 4.245151 3.200757 3.908367 1.919558 2.542977 3.704608 2.291012 3.383570 3.130873 0.970744 1.531568 0.000000 4.034510 3.431581 3.953613 4.967534 4.223715 5.154636 3.345995 4.280725 4.018711 3.444812 4.037911 4.022935 2.743045 3.151656 2.863551 0.000000 4.815630 4.146551 4.837209 4.947342 4.706501 5.645290 2.846069 3.722836 4.650527 3.100355 4.041576 4.215702 3.011956 3.548068 2.832502 0.960013 0.000000 3.877904 3.477536 3.791093 4.816303 3.618903 4.504863 3.042878 3.951123 3.552331 3.202076 3.859953 3.664550 1.782375 2.257396 2.060087 0.981802 1.528930 0.000000 2.623955 1.640222 3.041736 3.667355 3.671335 4.530653 4.291802 5.167929 3.142199 3.726505 3.035847 3.118456 4.246064 4.002051 4.310104 2.702263 3.148439 3.114752 0.000000 2.986778 2.116462 3.180331 4.060905 3.759927 4.687253 3.826032 4.757716 3.326272 3.464877 3.266693 3.323240 3.621400 3.576771 3.705588 1.726176 2.228883 2.247640 0.985313 0.000000 2.975269 2.101501 3.583963 2.741046 3.371975 4.220097 3.727463 4.525690 3.066136 3.023008 2.151547 2.417180 4.148346 3.849297 4.033560 3.022141 3.262915 3.296867 0.964677 1.538454 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:2.7761,.085,.3798;2.2983,.5599,-.357;2.9388,.7494,1.0524;-.1686,-2.1316,-2.0777;.9228,-1.6378,.8947;1.2781,-2.4383,1.2844;-2.6843,-.3104,-.4792;-3.4366,-.8877,-.6115;1.6892,-1.0005,.7781;-1.9417,-.7168,-.9599;-.3367,-1.4071,-1.4737;.1302,-1.6162,-.6334;-1.1992,.1169,1.8973;-.4891,-.5254,1.7623;-1.8818,-.1385,1.2561;-.6359,2.2339,.2464;-1.4829,2.2551,-.205;-.7624,1.5642,.9531;1.2227,1.1971,-1.4188;.5672,1.6707,-.8559;.7366,.4358,-1.7578; 1.3668661 0.9861737 0.9094865 -19.15242 -19.14774 -19.13664 -19.13098 -19.11732 -19.11385 -19.11291 -1.05015 -1.03712 -1.02719 -1.02165 -1.01532 -1.00171 -0.99499 -0.57698 -0.56349 -0.55143 -0.54190 -0.52873 -0.52740 -0.52328 -0.45429 -0.42938 -0.41898 -0.40896 -0.39738 -0.39096 -0.37172 -0.35080 -0.34563 -0.33306 -0.33105 -0.31702 -0.31048 -0.30529 -0.01225 0.02240 0.03203 0.04143 0.06093 0.08373 0.09629 0.10280 0.10756 0.12461 0.13436 0.14186 0.15318 0.15769 0.16090 0.16523 0.17406 0.18109 0.19155 0.20240 0.20971 0.21564 0.22048 0.22538 0.23807 0.24586 0.25240 0.25800 0.26406 0.26740 0.27068 0.28397 0.28884 0.30496 0.31322 0.33124 0.34057 0.38049 0.42127 0.43158 0.44139 0.45569 0.49187 0.50675 0.51394 0.53103 0.53286 0.54416 0.55897 0.56694 0.59345 0.60342 0.62339 0.63462 0.64745 0.65033 0.88977 0.92167 0.93509 0.95040 0.96574 0.96906 0.99821 1.00432 1.01605 1.01773 1.03257 1.04382 1.05346 1.05871 1.06683 1.06888 1.07597 1.08675 1.09431 1.10096 1.11806 1.20678 1.22694 1.24350 1.26166 1.27899 1.28777 1.31324 1.31442 1.33427 1.34321 1.36211 1.37973 1.40017 1.41162 1.42193 1.45064 1.46784 1.48864 1.51740 1.52951 1.55654 1.57252 1.59680 1.60698 1.62911 1.64194 1.65371 1.67405 1.71242 1.72790 1.73773 1.76333 1.79584 1.81004 1.82814 2.00422 2.01879 2.02901 2.04263 2.05125 2.12776 2.17979 2.24676 2.29763 2.31003 2.32662 2.35256 2.39574 2.43166 2.46500 2.49234 2.51140 2.58295 2.59776 2.64801 2.65809 2.66907 2.68294 2.69362 2.74143 2.77614 2.80936 2.82807 3.06167 3.06919 3.08014 3.10595 3.10990 3.11710 3.13160 3.14211 3.14613 3.16084 3.18020 3.18540 3.20300 3.21436 3.27790 3.30461 3.31717 3.32781 3.34097 3.35613 3.36572 3.63801 3.68363 3.69446 3.71046 3.71611 3.74832 3.76582 3.88588 3.89787 3.90291 3.91039 3.92131 3.93108 3.94086 4.95874 4.97978 4.99806 5.00827 5.01385 5.03356 5.05595 5.35372 5.36506 5.40147 5.41804 5.42086 5.46475 5.49331 5.64415 5.64902 5.67036 5.68206 5.69196 5.69688 5.71576 49.87088 49.87591 49.88588 49.91695 49.92550 49.94551 49.96126 1-A. -0.8629 -4.9106 -0.9185 5.0697 -44.9242 -41.9357 -49.5588 1.0936 10.1899 3.1542 0.5487 3.5372 -4.0859 1.0936 10.1899 3.1542 -40.6249 -43.6487 -16.4680 0.6278 -6.9540 7.2877 11.2457 -20.3908 -3.3367 3.5578 -784.4055 -489.2574 -441.4734 69.7029 57.1324 -29.9065 -4.1698 47.3104 27.7469 -182.1552 -207.8285 -125.9614 20.5254 33.5831 -6.8139 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:.4586,1.827,-1.6573;1.0407,1.8911,-.8709;.8003,1.0185,-2.0757;-.8051,1.4142,2.6716;-1.7358,1.043,-.439;-2.5338,1.496,-.727;-.6014,-2.0431,2.0108;-1.1724,-2.4982,2.6355;-.9714,1.4122,-.9751;-.6216,-1.0963,2.2467;-.6107,.7308,2.0233;-1.1333,.9418,1.2154;-.8721,-1.7031,-.7416;-1.388,-.8804,-.7134;-.8187,-1.9947,.1894;1.5073,-.8128,-1.5949;2.0233,-1.4573,-2.0871;.6654,-1.2618,-1.324;1.9288,1.0614,.5668;2.0295,.2531,.0369;1.2353,.8593,1.2138; 0.000000 0.980530 0.000000 0.972408 1.506976 0.000000 4.528442 4.022858 5.026979 0.000000 2.629498 2.935059 3.018447 3.267977 0.000000 3.151140 3.599158 3.628130 3.813856 0.961755 0.000000 5.436580 5.145725 5.295006 3.525740 4.100319 4.873911 0.000000 6.308435 6.038116 6.201131 3.929739 4.723420 5.395727 0.960978 0.000000 1.637807 2.070917 2.122546 3.650456 1.003967 1.584226 4.581626 5.326176 0.000000 4.995421 4.626823 5.017683 2.552840 3.609881 4.384005 0.975885 1.555536 4.098150 0.000000 3.986512 3.528420 4.344603 0.961793 2.725173 3.442160 2.773926 3.334171 3.095959 1.840781 0.000000 3.401571 3.159157 3.817897 1.565622 1.763661 2.458001 3.134469 3.721769 2.246327 2.340764 0.985059 0.000000 3.882155 4.073578 3.461730 4.622953 2.894617 3.604964 2.786491 3.482448 3.125600 3.059513 3.692838 3.300551 0.000000 3.410458 3.688481 3.201590 4.130757 1.973830 2.638282 3.064608 3.725476 2.344809 3.065292 3.269570 2.665675 0.971455 0.000000 4.432571 4.436364 4.102571 4.216835 3.234818 3.995842 1.834893 2.522298 3.603671 2.253446 3.291625 3.126443 0.977112 1.543026 0.000000 2.841234 2.837867 2.021062 5.339470 3.911296 4.734444 4.354457 5.283755 3.388063 4.401211 4.467707 4.236720 2.680009 3.027303 3.160864 0.000000 3.663327 3.695540 2.761406 6.236238 4.806125 5.598162 4.901526 5.796495 4.294049 5.089965 5.349902 5.160119 3.202218 3.722476 3.680806 0.961173 0.000000 3.113674 3.207413 2.404770 5.028776 3.444064 4.265831 3.651887 4.537009 3.154575 3.799202 4.099262 3.813189 1.702332 2.175976 2.242829 0.991866 1.569819 0.000000 2.773853 1.882567 2.873677 3.468224 3.800106 4.666623 4.257266 5.154337 3.303222 3.739280 2.946078 3.132289 4.147162 4.050964 4.126778 2.891920 3.660058 3.250938 0.000000 2.795584 2.117753 2.561203 4.040401 3.876611 4.790878 4.011326 4.957337 3.372395 3.705812 3.338379 3.444825 3.585038 3.677978 3.631589 2.017868 2.727118 2.451158 0.971689 0.000000 3.127793 2.334185 3.321951 2.568307 3.404824 4.286991 3.525960 4.369322 3.156950 2.887831 2.019742 2.370024 3.851052 3.690860 3.662434 3.280084 4.108996 3.356294 0.969713 1.543827 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:2.4024,-.6457,.4538;2.1088,-.9091,-.4438;2.4321,.322,.3629;-1.5371,-2.5994,-.628;.1523,-1.1027,1.7354;.2584,-1.563,2.5732;-2.7794,.6976,-.4954;-3.7227,.6518,-.318;1.0685,-.9742,1.3457;-2.4643,-.2211,-.59;-1.3362,-1.6712,-.4754;-.8569,-1.6168,.3834;-.6959,1.596,1.1221;-.5065,.7496,1.5596;-1.5098,1.4326,.6067;1.4215,1.8437,-.502;1.6665,2.7505,-.7056;.6248,1.8843,.0873;.9992,-.6302,-1.9389;1.0074,.3258,-1.7655;.1197,-.9333,-1.665; 1.3607737 1.0010045 0.9159286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -3.39501072e-01 -1.93198047e+00 -3.61366957e-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 -0.000661450 0.001282916 0.000328256 0.001316876 0.000174343 -0.000723869 0.001200749 0.000409034 -0.003405611 -0.000916592 0.001958507 0.002760995 0.000899701 -0.003569121 0.000604121 -0.003033162 0.001243934 -0.000460238 0.001365825 -0.001826538 -0.005271995 -0.001379118 -0.002052567 0.003145852 -0.000903767 0.001239163 -0.000422547 -0.000136259 0.003541488 0.002245759 0.004339608 -0.002709829 -0.001458262 -0.002233547 0.001262471 -0.001076031 0.001702946 -0.000985442 -0.002407944 -0.002472838 0.003400780 0.000456954 -0.000354453 -0.001225125 0.002893832 0.001933840 0.001942076 -0.001568034 0.001004360 -0.003057480 0.002205025 -0.001900830 -0.000973883 -0.001120192 0.001338424 0.002028912 -0.000661411 0.000504497 -0.001231758 -0.000054375 -0.001614809 -0.000851883 0.003989716 0.005271995 0.002015726 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323229503004 -535.323230706057 -0.000001203053 -535.323230699004 0.000000007053 -535.323230725450 -0.000000026446 -535.323230725911 -0.000000000461 -535.323230725924 -0.000000000013 -535.323230725923 0.000000000000 -535.323230726 7 5.336075704334e+02 -2.057046536449e+03 5.927549568545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT10879.400S Mon Apr 24 13:31:12 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 -0.674791 0.410944 0.269105 0.300900 -0.773045 0.306676 -0.679595 0.286707 0.434270 0.377423 -0.703740 0.387812 -0.636165 0.343557 0.335117 -0.644753 0.267525 0.359639 -0.678693 0.410131 0.300975 -0.00000 -19.15439 -19.14700 -19.13455 -19.12614 -19.11969 -19.11465 -19.10960 -1.04769 -1.03348 -1.02456 -1.01834 -1.00970 -0.99757 -0.99528 -0.57427 -0.55841 -0.54949 -0.54291 -0.52615 -0.52318 -0.51897 -0.44921 -0.43090 -0.41703 -0.40726 -0.39535 -0.38700 -0.36538 -0.34965 -0.34467 -0.32810 -0.32531 -0.32261 -0.31329 -0.30166 -0.00962 0.02630 0.03037 0.04018 0.07518 0.08979 0.09195 0.10305 0.10740 0.12821 0.13298 0.13985 0.15327 0.15907 0.16698 0.17352 0.17641 0.18103 0.19828 0.20276 0.21497 0.22096 0.22820 0.23513 0.23724 0.23877 0.25008 0.25388 0.25502 0.26097 0.26802 0.27152 0.27987 0.28773 0.31680 0.31837 0.35023 0.39278 0.41681 0.42382 0.44477 0.45749 0.49542 0.50647 0.51227 0.52570 0.53998 0.55434 0.56414 0.56511 0.58243 0.60276 0.61544 0.63104 0.63971 0.65096 0.88606 0.92119 0.93081 0.95158 0.96482 0.97670 0.97953 0.99161 1.00474 1.01758 1.02100 1.02355 1.03952 1.04796 1.05215 1.06915 1.07575 1.08573 1.09342 1.09707 1.14433 1.19025 1.24244 1.25644 1.26737 1.28222 1.29390 1.29692 1.31963 1.32914 1.34766 1.36327 1.38316 1.39878 1.40828 1.42767 1.45485 1.46234 1.47908 1.51818 1.54420 1.55238 1.56865 1.58486 1.58921 1.62125 1.64875 1.67932 1.69628 1.71248 1.74305 1.76312 1.77510 1.80366 1.82391 1.83826 2.00701 2.01588 2.02317 2.04555 2.11094 2.15434 2.18341 2.20316 2.27896 2.29297 2.29612 2.32126 2.37388 2.41286 2.45479 2.47257 2.49191 2.50417 2.61720 2.63466 2.64178 2.65809 2.69522 2.69819 2.73417 2.75306 2.83008 2.86687 3.05224 3.07029 3.07738 3.08691 3.10900 3.12020 3.13389 3.13742 3.14500 3.15404 3.16741 3.18303 3.19965 3.20735 3.27048 3.30941 3.31019 3.32366 3.34651 3.34842 3.38320 3.63318 3.67959 3.69761 3.70323 3.73271 3.75281 3.78797 3.87660 3.88778 3.89994 3.90897 3.91741 3.92445 3.95153 4.96069 4.98223 4.99644 5.00720 5.01346 5.03773 5.05874 5.34647 5.36972 5.39943 5.42397 5.43266 5.46002 5.46971 5.61093 5.63447 5.64709 5.65479 5.67021 5.68878 5.69732 49.85858 49.88717 49.90386 49.91092 49.91714 49.93498 49.95056 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 -0.591652 0.322777 0.310242 0.298509 -0.772460 0.311909 -0.650218 0.276868 0.425052 0.361290 -0.694094 0.376572 -0.656626 0.320891 0.372272 -0.769246 0.305789 0.416567 -0.644308 0.333580 0.346286 -0.00000 -1.18279601e+00 -7.08402030e-01 7.40554151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0064 -1.8006 1.8823 3.9779 -44.0328 -38.2080 -50.0677 10.3388 1.5597 -6.4233 0.0701 5.8948 -5.9649 10.3388 1.5597 -6.4233 -62.0476 -11.7667 32.5874 1.9204 10.1939 -1.9947 -1.3253 -11.1331 -7.8299 -7.5536 -680.2866 -389.2119 -407.2377 30.2970 -13.7569 83.2841 -31.2398 27.2395 -58.4367 -197.7999 -224.9708 -146.2573 6.8310 3.1518 18.7957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3232307 1.479E-9 1.394E-5 -0.0315866,-3.6191883,3.6507749,-6.7441191,-6.2113331,2.3230906 C01 [X(H14O7)] -1.3324321 -0.013239 0.8207983 0.000030891 0.000013614 -0.000009403 -0.000028373 0.000000576 -0.000011819 -0.000011338 -0.000003352 0.000000236 -0.000003973 0.000004509 -0.000015841 -0.000003955 0.000016949 0.000017341 0.000008586 -0.000005461 -0.000017093 -0.000024116 -0.000022639 -0.000016397 0.000016554 0.000008940 0.000013106 -0.000005982 -0.000008538 0.000000616 -0.000004949 0.000017514 -0.000009041 0.000000482 -0.000002446 0.000016149 0.000010385 -0.000012407 0.000016300 -0.000028849 0.000002565 0.000015995 0.000017813 0.000004712 -0.000011685 0.000017930 -0.000019081 0.000005223 -0.000003798 0.000026815 0.000020091 0.000000371 -0.000018984 -0.000007324 0.000012700 0.000007176 -0.000005288 -0.000016945 0.000004754 0.000017649 -0.000002578 -0.000011761 -0.000013494 0.000019146 -0.000003457 -0.000005320 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:.4586,1.827,-1.6573;1.0407,1.8911,-.8709;.8003,1.0185,-2.0757;-.8051,1.4142,2.6716;-1.7358,1.043,-.439;-2.5338,1.496,-.727;-.6014,-2.0431,2.0108;-1.1724,-2.4982,2.6355;-.9714,1.4122,-.9751;-.6216,-1.0963,2.2467;-.6107,.7308,2.0233;-1.1333,.9418,1.2154;-.8721,-1.7031,-.7416;-1.388,-.8804,-.7134;-.8187,-1.9947,.1894;1.5073,-.8128,-1.5949;2.0233,-1.4573,-2.0871;.6654,-1.2618,-1.324;1.9288,1.0614,.5668;2.0295,.2531,.0369;1.2353,.8593,1.2138; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF65 gas 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:.4586,1.827,-1.6573;1.0407,1.8911,-.8709;.8003,1.0185,-2.0757;-.8051,1.4142,2.6716;-1.7358,1.043,-.439;-2.5338,1.496,-.727;-.6014,-2.0431,2.0108;-1.1724,-2.4982,2.6355;-.9714,1.4122,-.9751;-.6216,-1.0963,2.2467;-.6107,.7308,2.0233;-1.1333,.9418,1.2154;-.8721,-1.7031,-.7416;-1.388,-.8804,-.7134;-.8187,-1.9947,.1894;1.5073,-.8128,-1.5949;2.0233,-1.4573,-2.0871;.6654,-1.2618,-1.324;1.9288,1.0614,.5668;2.0295,.2531,.0369;1.2353,.8593,1.2138; Optimization 7H2O-solo/ CONF65 gas 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/gas/CONF65/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 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9805 0.9724 1.6378 1.8826 0.9618 0.9618 1.004 1.7637 0.961 0.9759 1.8349 1.8408 0.9851 0.9715 0.9771 1.7023 0.9612 0.9919 2.0179 0.9717 0.9697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 4 4 10 14 14 15 7 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 9 9 9 12 12 10 15 15 10 12 12 15 18 18 13 18 20 20 20 21 21 101.003 101.5822 105.9859 107.3801 126.2568 105.1839 106.8559 125.9759 102.2331 128.4837 107.0565 107.9949 104.7223 105.6677 110.731 163.7736 106.9753 129.0069 103.767 89.9474 105.3096 105.3506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 7 5 13 16 1 1 7 5 13 16 2 9 10 12 18 20 2 9 10 12 18 20 19 5 11 11 16 19 19 5 11 11 16 19 12 16 14 15 1 3 12 16 14 15 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.6372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1353 160.1042 168.1534 168.5626 149.4137 151.6857 171.8272 186.7981 169.6746 175.4958 172.0778 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 2 2 3 3 3 3 9 9 6 6 9 9 8 8 15 15 8 10 14 18 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 6 12 6 12 20 21 20 21 4 10 4 10 4 12 4 12 13 13 7 7 17 20 17 20 2 21 2 21 135.497 -1.8451 -120.8861 101.7718 -9.0518 -112.9634 96.7547 -7.1568 -26.5938 118.9335 100.4712 -114.0014 25.8216 -104.7575 156.6157 26.0366 136.5889 14.9868 -46.041 67.4127 -151.7521 68.012 97.4962 -42.7397 131.7267 -127.2832 -95.2131 5.777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00124 0.00142 0.00192 0.00297 0.00359 0.00428 0.00459 0.00516 0.00760 0.00825 0.00935 0.01010 0.01072 0.01224 0.01271 0.01541 0.01589 0.01687 0.01812 0.01873 0.02019 0.02182 0.02360 0.02507 0.02562 0.02644 0.03012 0.03130 0.03476 0.03941 0.04625 0.05938 0.06295 0.07193 0.07403 0.07583 0.08006 0.09458 0.10471 0.13276 0.28917 0.40840 0.42623 0.44452 0.46522 0.47300 0.48233 0.48755 0.49178 0.49562 0.50186 0.54078 0.54145 0.54291 0.54369 0.59978 Angle between quadratic step and forces= 63.87 degrees. 1 2 3 0.00124141 0.00000328 0.00000000 0.00000327 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.85293 1.83758 3.09501 3.55754 1.81753 1.81745 1.89722 3.33284 1.81598 1.84416 3.46745 3.47857 1.86149 1.83578 1.84647 3.21694 1.81635 1.87435 3.81322 1.83623 1.83249 1.76284 1.77294 1.84980 1.87414 2.20360 1.83580 1.86499 2.19869 1.78430 2.24246 1.86849 1.88487 1.82775 1.84425 1.93262 2.85839 1.86707 2.25160 1.81108 1.56988 1.83800 1.83872 2.92582 2.98687 2.79435 2.93483 2.94197 2.60776 2.64741 2.99895 3.26024 2.96138 3.06298 3.00332 2.36487 -0.03220 -2.10986 1.77625 -0.15798 -1.97158 1.68869 -0.12491 -0.46415 2.07578 1.75355 -1.98970 0.45067 -1.82836 2.73346 0.45443 2.38393 0.26157 -0.80357 1.17657 -2.64857 1.18703 1.70163 -0.74595 2.29906 -2.22151 -1.66178 0.10083 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00055 0.00086 -0.00001 -0.00001 -0.00008 0.00060 -0.00004 0.00003 0.00002 -0.00040 -0.00009 0.00001 -0.00004 0.00024 0.00004 -0.00001 -0.00259 0.00006 -0.00006 0.00008 -0.00114 -0.00048 -0.00017 0.00126 0.00098 0.00012 0.00462 0.00061 0.00081 -0.00023 -0.00066 0.00014 -0.00093 0.00048 -0.00163 -0.00018 -0.00001 0.00009 -0.00026 0.00148 0.00003 0.00008 0.00018 0.00036 0.00053 0.00015 0.00090 -0.00047 0.00015 -0.00019 0.00006 0.00021 -0.00004 0.00182 -0.00050 0.00149 -0.00083 0.00018 0.00040 -0.00025 -0.00003 -0.00235 -0.00216 -0.00030 -0.00011 -0.00736 -0.00682 -0.00082 -0.00028 0.00364 -0.00038 0.00088 0.00009 -0.00148 -0.00145 -0.00143 -0.00140 0.00007 0.00162 -0.00030 0.00124 -0.00008 -0.00002 0.00055 0.00086 -0.00001 -0.00001 -0.00008 0.00060 -0.00004 0.00003 0.00002 -0.00040 -0.00009 0.00001 -0.00004 0.00024 0.00004 -0.00001 -0.00259 0.00006 -0.00006 0.00008 -0.00114 -0.00048 -0.00017 0.00126 0.00098 0.00011 0.00462 0.00061 0.00081 -0.00023 -0.00066 0.00014 -0.00093 0.00048 -0.00163 -0.00018 -0.00001 0.00009 -0.00026 0.00148 0.00003 0.00008 0.00018 0.00036 0.00053 0.00015 0.00090 -0.00047 0.00015 -0.00020 0.00006 0.00021 -0.00004 0.00182 -0.00050 0.00149 -0.00083 0.00018 0.00040 -0.00025 -0.00003 -0.00235 -0.00216 -0.00030 -0.00011 -0.00736 -0.00682 -0.00082 -0.00028 0.00364 -0.00039 0.00088 0.00009 -0.00148 -0.00145 -0.00143 -0.00140 0.00007 0.00162 -0.00030 0.00124 1.85286 1.83756 3.09556 3.55840 1.81752 1.81745 1.89714 3.33344 1.81595 1.84418 3.46746 3.47817 1.86140 1.83579 1.84643 3.21718 1.81639 1.87434 3.81063 1.83629 1.83243 1.76292 1.77180 1.84932 1.87397 2.20486 1.83678 1.86510 2.20331 1.78491 2.24328 1.86826 1.88421 1.82789 1.84332 1.93310 2.85676 1.86689 2.25159 1.81116 1.56962 1.83948 1.83874 2.92590 2.98705 2.79471 2.93536 2.94213 2.60866 2.64695 2.99910 3.26005 2.96144 3.06319 3.00328 2.36669 -0.03271 -2.10837 1.77542 -0.15780 -1.97118 1.68844 -0.12494 -0.46650 2.07362 1.75325 -1.98981 0.44331 -1.83518 2.73264 0.45414 2.38757 0.26118 -0.80269 1.17666 -2.65005 1.18558 1.70020 -0.74735 2.29914 -2.21990 -1.66208 0.10207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000009 0.004962 0.001241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.402060e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3795233138 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) -0.0187448788 0.000000 0.980530 0.000000 0.972408 1.506976 0.000000 4.528442 4.022858 5.026979 0.000000 2.629498 2.935059 3.018447 3.267977 0.000000 3.151140 3.599158 3.628130 3.813856 0.961755 0.000000 5.436580 5.145725 5.295006 3.525740 4.100319 4.873911 0.000000 6.308435 6.038116 6.201131 3.929739 4.723420 5.395727 0.960978 0.000000 1.637807 2.070917 2.122546 3.650456 1.003967 1.584226 4.581626 5.326176 0.000000 4.995421 4.626823 5.017683 2.552840 3.609881 4.384005 0.975885 1.555536 4.098150 0.000000 3.986512 3.528420 4.344603 0.961793 2.725173 3.442160 2.773926 3.334171 3.095959 1.840781 0.000000 3.401571 3.159157 3.817897 1.565622 1.763661 2.458001 3.134469 3.721769 2.246327 2.340764 0.985059 0.000000 3.882155 4.073578 3.461730 4.622953 2.894617 3.604964 2.786491 3.482448 3.125600 3.059513 3.692838 3.300551 0.000000 3.410458 3.688481 3.201590 4.130757 1.973830 2.638282 3.064608 3.725476 2.344809 3.065292 3.269570 2.665675 0.971455 0.000000 4.432571 4.436364 4.102571 4.216835 3.234818 3.995842 1.834893 2.522298 3.603671 2.253446 3.291625 3.126443 0.977112 1.543026 0.000000 2.841234 2.837867 2.021062 5.339470 3.911296 4.734444 4.354457 5.283755 3.388063 4.401211 4.467707 4.236720 2.680009 3.027303 3.160864 0.000000 3.663327 3.695540 2.761406 6.236238 4.806125 5.598162 4.901526 5.796495 4.294049 5.089965 5.349902 5.160119 3.202218 3.722476 3.680806 0.961173 0.000000 3.113674 3.207413 2.404770 5.028776 3.444064 4.265831 3.651887 4.537009 3.154575 3.799202 4.099262 3.813189 1.702332 2.175976 2.242829 0.991866 1.569819 0.000000 2.773853 1.882567 2.873677 3.468224 3.800106 4.666623 4.257266 5.154337 3.303222 3.739280 2.946078 3.132289 4.147162 4.050964 4.126778 2.891920 3.660058 3.250938 0.000000 2.795584 2.117753 2.561203 4.040401 3.876611 4.790878 4.011326 4.957337 3.372395 3.705812 3.338379 3.444825 3.585038 3.677978 3.631589 2.017868 2.727118 2.451158 0.971689 0.000000 3.127793 2.334185 3.321951 2.568307 3.404824 4.286991 3.525960 4.369322 3.156950 2.887831 2.019742 2.370024 3.851052 3.690860 3.662434 3.280084 4.108996 3.356294 0.969713 1.543827 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:2.4024,-.6457,.4538;2.1088,-.9091,-.4438;2.4321,.322,.3629;-1.5371,-2.5994,-.628;.1523,-1.1027,1.7354;.2584,-1.563,2.5732;-2.7794,.6976,-.4954;-3.7227,.6518,-.318;1.0685,-.9742,1.3457;-2.4643,-.2211,-.59;-1.3362,-1.6712,-.4754;-.8569,-1.6168,.3834;-.6959,1.596,1.1221;-.5065,.7496,1.5596;-1.5098,1.4326,.6067;1.4215,1.8437,-.502;1.6665,2.7505,-.7056;.6248,1.8843,.0873;.9992,-.6302,-1.9389;1.0074,.3258,-1.7655;.1197,-.9333,-1.665; 1.3607737 1.0010045 0.9159286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323230725929 -535.323230726 1 5.336075670914e+02 -2.057046535791e+03 5.927549595382e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.06D+01 1.03D+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= 1.46D+00 2.10D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.27D-02 1.47D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.09D-05 7.21D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.66D-08 2.55D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.52D-11 6.32D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.94D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.244 1.608 60.698 0.501 -1.005 59.154 73.003 2.178 72.748 0.361 -1.348 69.816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1685.700S Mon Apr 24 13:34:45 2023 -19.15439 -19.14700 -19.13455 -19.12614 -19.11969 -19.11465 -19.10960 -1.04769 -1.03348 -1.02456 -1.01834 -1.00970 -0.99757 -0.99528 -0.57427 -0.55841 -0.54949 -0.54291 -0.52615 -0.52318 -0.51897 -0.44921 -0.43090 -0.41703 -0.40726 -0.39535 -0.38700 -0.36538 -0.34965 -0.34467 -0.32810 -0.32531 -0.32261 -0.31329 -0.30166 -0.00962 0.02630 0.03037 0.04018 0.07518 0.08979 0.09195 0.10305 0.10740 0.12821 0.13298 0.13985 0.15327 0.15907 0.16698 0.17352 0.17641 0.18103 0.19828 0.20276 0.21497 0.22096 0.22820 0.23513 0.23724 0.23877 0.25008 0.25388 0.25502 0.26097 0.26802 0.27152 0.27987 0.28773 0.31680 0.31837 0.35023 0.39278 0.41681 0.42382 0.44477 0.45749 0.49542 0.50647 0.51227 0.52570 0.53998 0.55434 0.56414 0.56511 0.58243 0.60276 0.61544 0.63104 0.63971 0.65096 0.88606 0.92119 0.93081 0.95158 0.96482 0.97670 0.97953 0.99161 1.00474 1.01758 1.02100 1.02355 1.03952 1.04796 1.05215 1.06915 1.07575 1.08573 1.09342 1.09707 1.14433 1.19025 1.24244 1.25644 1.26737 1.28222 1.29390 1.29692 1.31963 1.32914 1.34766 1.36327 1.38316 1.39878 1.40828 1.42767 1.45485 1.46234 1.47908 1.51818 1.54420 1.55238 1.56865 1.58486 1.58921 1.62125 1.64875 1.67932 1.69628 1.71248 1.74305 1.76312 1.77510 1.80366 1.82391 1.83826 2.00701 2.01588 2.02317 2.04555 2.11094 2.15434 2.18341 2.20316 2.27896 2.29297 2.29612 2.32126 2.37388 2.41286 2.45479 2.47257 2.49191 2.50417 2.61720 2.63466 2.64178 2.65809 2.69522 2.69819 2.73417 2.75306 2.83008 2.86687 3.05224 3.07029 3.07738 3.08691 3.10900 3.12020 3.13389 3.13742 3.14500 3.15404 3.16741 3.18303 3.19965 3.20735 3.27048 3.30941 3.31019 3.32366 3.34651 3.34842 3.38320 3.63318 3.67959 3.69761 3.70323 3.73271 3.75281 3.78797 3.87660 3.88778 3.89994 3.90897 3.91741 3.92445 3.95153 4.96069 4.98223 4.99644 5.00720 5.01346 5.03773 5.05874 5.34647 5.36972 5.39943 5.42397 5.43266 5.46002 5.46971 5.61093 5.63447 5.64709 5.65479 5.67021 5.68878 5.69732 49.85858 49.88717 49.90386 49.91092 49.91714 49.93498 49.95056 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 -0.591652 0.322777 0.310242 0.298509 -0.772460 0.311909 -0.650218 0.276868 0.425052 0.361290 -0.694094 0.376572 -0.656626 0.320891 0.372272 -0.769246 0.305789 0.416567 -0.644308 0.333580 0.346286 -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 0.041368 -0.035498 -0.012060 -0.019013 0.036537 -0.046891 0.035558 -0.00000 -1.18279604e+00 -7.08401885e-01 7.40554177e-01 6.42439619e+01 1.60788106e+00 6.06982765e+01 5.01347950e-01 -1.00476165e+00 5.91536583e+01 -3.4542 -1.3163 0.0006 0.0012 0.0012 3.1585 44.3037 60.5211 79.0915 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 44.3032 60.5195 79.0913 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20 0.446867e+00 -0.349821 -0.805494 21 0.424806e+00 -0.371810 -0.856124 22 0.372400e+00 -0.428990 -0.987786 23 0.346675e+00 -0.460077 -1.059368 24 0.317615e+00 -0.498099 -1.146916 25 0.304449e+00 -0.516486 -1.189253 26 0.265331e+00 -0.576213 -1.326779 27 0.255324e+00 -0.592909 -1.365223 0.545513e+06 5.736805 13.209483 1 0.519522e+01 0.715604 1.647739 2 0.394840e+01 0.596421 1.373311 3 0.315180e+01 0.498558 1.147973 4 0.308962e+01 0.489905 1.128049 5 0.266002e+01 0.424885 0.978335 6 0.232833e+01 0.367044 0.845150 7 0.185793e+01 0.269029 0.619461 8 0.179703e+01 0.254554 0.586133 9 0.170988e+01 0.232965 0.536421 10 0.157266e+01 0.196634 0.452767 11 0.155324e+01 0.191239 0.440344 12 0.150905e+01 0.178705 0.411483 13 0.146573e+01 0.166055 0.382356 14 0.140493e+01 0.147653 0.339985 15 0.133130e+01 0.124276 0.286157 16 0.132298e+01 0.121555 0.279890 17 0.128761e+01 0.109785 0.252790 18 0.127747e+01 0.106352 0.244885 19 0.125016e+01 0.096966 0.223272 20 0.117059e+01 0.068405 0.157508 21 0.115609e+01 0.062993 0.145047 22 0.112344e+01 0.050551 0.116399 23 0.110843e+01 0.044707 0.102942 24 0.109235e+01 0.038362 0.088332 25 0.108540e+01 0.035588 0.081945 26 0.106604e+01 0.027773 0.063950 27 0.106142e+01 0.025886 0.059606 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.777009e+06 5.890426 13.563208 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0064 -1.8006 1.8823 3.9779 -44.0328 -38.2080 -50.0677 10.3388 1.5597 -6.4233 0.0701 5.8948 -5.9649 10.3388 1.5597 -6.4233 -62.0476 -11.7667 32.5874 1.9204 10.1939 -1.9947 -1.3253 -11.1331 -7.8299 -7.5536 -680.2867 -389.2119 -407.2377 30.2970 -13.7569 83.2840 -31.2398 27.2395 -58.4367 -197.7999 -224.9708 -146.2573 6.8310 3.1518 18.7957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3232307 9.474E-10 1.394E-5 0.1768641 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.4586,1.827,-1.6573;1.0407,1.8911,-.8709;.8003,1.0185,-2.0757;-.8051,1.4142,2.6716;-1.7358,1.043,-.439;-2.5338,1.496,-.727;-.6014,-2.0431,2.0108;-1.1724,-2.4982,2.6355;-.9714,1.4122,-.9751;-.6216,-1.0963,2.2467;-.6107,.7308,2.0233;-1.1333,.9418,1.2154;-.8721,-1.7031,-.7416;-1.388,-.8804,-.7134;-.8187,-1.9947,.1894;1.5073,-.8128,-1.5949;2.0233,-1.4573,-2.0871;.6654,-1.2618,-1.324;1.9288,1.0614,.5668;2.0295,.2531,.0369;1.2353,.8593,1.2138; 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 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:.4586,1.827,-1.6573;1.0407,1.8911,-.8709;.8003,1.0185,-2.0757;-.8051,1.4142,2.6716;-1.7358,1.043,-.439;-2.5338,1.496,-.727;-.6014,-2.0431,2.0108;-1.1724,-2.4982,2.6355;-.9714,1.4122,-.9751;-.6216,-1.0963,2.2467;-.6107,.7308,2.0233;-1.1333,.9418,1.2154;-.8721,-1.7031,-.7416;-1.388,-.8804,-.7134;-.8187,-1.9947,.1894;1.5073,-.8128,-1.5949;2.0233,-1.4573,-2.0871;.6654,-1.2618,-1.324;1.9288,1.0614,.5668;2.0295,.2531,.0369;1.2353,.8593,1.2138; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF65 gas 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 35 395.3795233138 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) -0.0187448788 0.000000 0.980530 0.000000 0.972408 1.506976 0.000000 4.528442 4.022858 5.026979 0.000000 2.629498 2.935059 3.018447 3.267977 0.000000 3.151140 3.599158 3.628130 3.813856 0.961755 0.000000 5.436580 5.145725 5.295006 3.525740 4.100319 4.873911 0.000000 6.308435 6.038116 6.201131 3.929739 4.723420 5.395727 0.960978 0.000000 1.637807 2.070917 2.122546 3.650456 1.003967 1.584226 4.581626 5.326176 0.000000 4.995421 4.626823 5.017683 2.552840 3.609881 4.384005 0.975885 1.555536 4.098150 0.000000 3.986512 3.528420 4.344603 0.961793 2.725173 3.442160 2.773926 3.334171 3.095959 1.840781 0.000000 3.401571 3.159157 3.817897 1.565622 1.763661 2.458001 3.134469 3.721769 2.246327 2.340764 0.985059 0.000000 3.882155 4.073578 3.461730 4.622953 2.894617 3.604964 2.786491 3.482448 3.125600 3.059513 3.692838 3.300551 0.000000 3.410458 3.688481 3.201590 4.130757 1.973830 2.638282 3.064608 3.725476 2.344809 3.065292 3.269570 2.665675 0.971455 0.000000 4.432571 4.436364 4.102571 4.216835 3.234818 3.995842 1.834893 2.522298 3.603671 2.253446 3.291625 3.126443 0.977112 1.543026 0.000000 2.841234 2.837867 2.021062 5.339470 3.911296 4.734444 4.354457 5.283755 3.388063 4.401211 4.467707 4.236720 2.680009 3.027303 3.160864 0.000000 3.663327 3.695540 2.761406 6.236238 4.806125 5.598162 4.901526 5.796495 4.294049 5.089965 5.349902 5.160119 3.202218 3.722476 3.680806 0.961173 0.000000 3.113674 3.207413 2.404770 5.028776 3.444064 4.265831 3.651887 4.537009 3.154575 3.799202 4.099262 3.813189 1.702332 2.175976 2.242829 0.991866 1.569819 0.000000 2.773853 1.882567 2.873677 3.468224 3.800106 4.666623 4.257266 5.154337 3.303222 3.739280 2.946078 3.132289 4.147162 4.050964 4.126778 2.891920 3.660058 3.250938 0.000000 2.795584 2.117753 2.561203 4.040401 3.876611 4.790878 4.011326 4.957337 3.372395 3.705812 3.338379 3.444825 3.585038 3.677978 3.631589 2.017868 2.727118 2.451158 0.971689 0.000000 3.127793 2.334185 3.321951 2.568307 3.404824 4.286991 3.525960 4.369322 3.156950 2.887831 2.019742 2.370024 3.851052 3.690860 3.662434 3.280084 4.108996 3.356294 0.969713 1.543827 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:2.4024,-.6457,.4538;2.1088,-.9091,-.4438;2.4321,.322,.3629;-1.5371,-2.5994,-.628;.1523,-1.1027,1.7354;.2584,-1.563,2.5732;-2.7794,.6976,-.4954;-3.7227,.6518,-.318;1.0685,-.9742,1.3457;-2.4643,-.2211,-.59;-1.3362,-1.6712,-.4754;-.8569,-1.6168,.3834;-.6959,1.596,1.1221;-.5065,.7496,1.5596;-1.5098,1.4326,.6067;1.4215,1.8437,-.502;1.6665,2.7505,-.7056;.6248,1.8843,.0873;.9992,-.6302,-1.9389;1.0074,.3258,-1.7655;.1197,-.9333,-1.665; 1.3607737 1.0010045 0.9159286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323230725924 -535.323230726 1 5.336075720946e+02 -2.057046537035e+03 5.927549557792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT29.500S Mon Apr 24 13:34:49 2023 -19.15439 -19.14700 -19.13455 -19.12614 -19.11969 -19.11465 -19.10960 -1.04769 -1.03348 -1.02456 -1.01834 -1.00970 -0.99757 -0.99528 -0.57427 -0.55841 -0.54949 -0.54291 -0.52615 -0.52318 -0.51897 -0.44921 -0.43090 -0.41703 -0.40726 -0.39535 -0.38700 -0.36538 -0.34965 -0.34467 -0.32810 -0.32531 -0.32261 -0.31329 -0.30166 -0.00962 0.02630 0.03037 0.04018 0.07518 0.08979 0.09195 0.10305 0.10740 0.12821 0.13298 0.13985 0.15327 0.15907 0.16698 0.17352 0.17641 0.18103 0.19828 0.20276 0.21497 0.22096 0.22820 0.23513 0.23724 0.23877 0.25008 0.25388 0.25502 0.26097 0.26802 0.27152 0.27987 0.28773 0.31680 0.31837 0.35023 0.39278 0.41681 0.42382 0.44477 0.45749 0.49542 0.50647 0.51227 0.52570 0.53998 0.55434 0.56414 0.56511 0.58243 0.60276 0.61544 0.63104 0.63971 0.65096 0.88606 0.92119 0.93081 0.95158 0.96482 0.97670 0.97953 0.99161 1.00474 1.01758 1.02100 1.02355 1.03952 1.04796 1.05215 1.06915 1.07575 1.08573 1.09342 1.09707 1.14433 1.19025 1.24244 1.25644 1.26737 1.28222 1.29390 1.29692 1.31963 1.32914 1.34766 1.36327 1.38316 1.39878 1.40828 1.42767 1.45485 1.46234 1.47908 1.51818 1.54420 1.55238 1.56865 1.58486 1.58921 1.62125 1.64875 1.67932 1.69628 1.71248 1.74305 1.76312 1.77510 1.80366 1.82391 1.83826 2.00701 2.01588 2.02317 2.04555 2.11094 2.15434 2.18341 2.20316 2.27896 2.29297 2.29612 2.32126 2.37388 2.41286 2.45479 2.47257 2.49191 2.50417 2.61720 2.63466 2.64178 2.65809 2.69522 2.69819 2.73417 2.75306 2.83008 2.86687 3.05224 3.07029 3.07738 3.08691 3.10900 3.12020 3.13389 3.13742 3.14500 3.15404 3.16741 3.18303 3.19965 3.20735 3.27048 3.30941 3.31019 3.32366 3.34651 3.34842 3.38320 3.63318 3.67959 3.69761 3.70323 3.73271 3.75281 3.78797 3.87660 3.88778 3.89994 3.90897 3.91741 3.92445 3.95153 4.96069 4.98223 4.99644 5.00720 5.01346 5.03773 5.05874 5.34647 5.36972 5.39943 5.42397 5.43266 5.46002 5.46971 5.61093 5.63447 5.64709 5.65479 5.67021 5.68878 5.69732 49.85858 49.88717 49.90386 49.91092 49.91714 49.93498 49.95056 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 -0.591652 0.322777 0.310242 0.298509 -0.772460 0.311909 -0.650218 0.276868 0.425052 0.361290 -0.694094 0.376572 -0.656626 0.320891 0.372272 -0.769246 0.305789 0.416567 -0.644308 0.333580 0.346286 -0.00000 -3.0064 -1.8006 1.8823 3.9779 -44.0328 -38.2080 -50.0677 10.3388 1.5597 -6.4233 0.0701 5.8948 -5.9649 10.3388 1.5597 -6.4233 -62.0476 -11.7667 32.5874 1.9204 10.1939 -1.9947 -1.3253 -11.1331 -7.8299 -7.5536 -680.2866 -389.2119 -407.2377 30.2970 -13.7569 83.2841 -31.2398 27.2395 -58.4367 -197.7999 -224.9708 -146.2572 6.8310 3.1518 18.7957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3232307 RMSD=1.442e-09 Dipole=-1.3324321,-0.0132388,0.8207982 Quadrupole=-0.0315864,-3.6191883,3.6507748,-6.7441194,-6.2113333,2.3230902 PG=C01 [X(H14O7)] 0 0.4586164586 1.8270263951 -1.6573237421 0 1.040695626 1.8911383051 -0.8708685634 0 0.8003028475 1.0184520699 -2.0756952406 0 -0.8051165668 1.4141871789 2.6715710076 0 -1.735781013 1.0430492227 -0.4390224442 0 -2.5338144022 1.4960094081 -0.7270183444 0 -0.6013926584 -2.0430811006 2.0107890789 0 -1.172393653 -2.4981853994 2.6355419512 0 -0.9713787979 1.4121894874 -0.9750961435 0 -0.6216485752 -1.0963484631 2.2466666693 0 -0.6106631155 0.7308008017 2.0233293808 0 -1.1333053025 0.9417802926 1.2154470138 0 -0.8721046145 -1.7030959434 -0.7416023678 0 -1.3879950051 -0.8804253866 -0.7134190176 0 -0.8186690406 -1.9947095998 0.1894477796 0 1.5073414697 -0.8128397123 -1.5949067315 0 2.0233055801 -1.457329825 -2.0871139251 0 0.6654225231 -1.2618441773 -1.3240463728 0 1.9287509605 1.0613643804 0.5668001855 0 2.0295436983 0.2531444395 0.0368941256 0 1.2352830182 0.8593039248 1.213806843 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 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:.4586,1.827,-1.6573;1.0407,1.8911,-.8709;.8003,1.0185,-2.0757;-.8051,1.4142,2.6716;-1.7358,1.043,-.439;-2.5338,1.496,-.727;-.6014,-2.0431,2.0108;-1.1724,-2.4982,2.6355;-.9714,1.4122,-.9751;-.6216,-1.0963,2.2467;-.6107,.7308,2.0233;-1.1333,.9418,1.2154;-.8721,-1.7031,-.7416;-1.388,-.8804,-.7134;-.8187,-1.9947,.1894;1.5073,-.8128,-1.5949;2.0233,-1.4573,-2.0871;.6654,-1.2618,-1.324;1.9288,1.0614,.5668;2.0295,.2531,.0369;1.2353,.8593,1.2138; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF65 gas 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 35 395.3795233138 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) -0.0187448788 0.000000 0.980530 0.000000 0.972408 1.506976 0.000000 4.528442 4.022858 5.026979 0.000000 2.629498 2.935059 3.018447 3.267977 0.000000 3.151140 3.599158 3.628130 3.813856 0.961755 0.000000 5.436580 5.145725 5.295006 3.525740 4.100319 4.873911 0.000000 6.308435 6.038116 6.201131 3.929739 4.723420 5.395727 0.960978 0.000000 1.637807 2.070917 2.122546 3.650456 1.003967 1.584226 4.581626 5.326176 0.000000 4.995421 4.626823 5.017683 2.552840 3.609881 4.384005 0.975885 1.555536 4.098150 0.000000 3.986512 3.528420 4.344603 0.961793 2.725173 3.442160 2.773926 3.334171 3.095959 1.840781 0.000000 3.401571 3.159157 3.817897 1.565622 1.763661 2.458001 3.134469 3.721769 2.246327 2.340764 0.985059 0.000000 3.882155 4.073578 3.461730 4.622953 2.894617 3.604964 2.786491 3.482448 3.125600 3.059513 3.692838 3.300551 0.000000 3.410458 3.688481 3.201590 4.130757 1.973830 2.638282 3.064608 3.725476 2.344809 3.065292 3.269570 2.665675 0.971455 0.000000 4.432571 4.436364 4.102571 4.216835 3.234818 3.995842 1.834893 2.522298 3.603671 2.253446 3.291625 3.126443 0.977112 1.543026 0.000000 2.841234 2.837867 2.021062 5.339470 3.911296 4.734444 4.354457 5.283755 3.388063 4.401211 4.467707 4.236720 2.680009 3.027303 3.160864 0.000000 3.663327 3.695540 2.761406 6.236238 4.806125 5.598162 4.901526 5.796495 4.294049 5.089965 5.349902 5.160119 3.202218 3.722476 3.680806 0.961173 0.000000 3.113674 3.207413 2.404770 5.028776 3.444064 4.265831 3.651887 4.537009 3.154575 3.799202 4.099262 3.813189 1.702332 2.175976 2.242829 0.991866 1.569819 0.000000 2.773853 1.882567 2.873677 3.468224 3.800106 4.666623 4.257266 5.154337 3.303222 3.739280 2.946078 3.132289 4.147162 4.050964 4.126778 2.891920 3.660058 3.250938 0.000000 2.795584 2.117753 2.561203 4.040401 3.876611 4.790878 4.011326 4.957337 3.372395 3.705812 3.338379 3.444825 3.585038 3.677978 3.631589 2.017868 2.727118 2.451158 0.971689 0.000000 3.127793 2.334185 3.321951 2.568307 3.404824 4.286991 3.525960 4.369322 3.156950 2.887831 2.019742 2.370024 3.851052 3.690860 3.662434 3.280084 4.108996 3.356294 0.969713 1.543827 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:2.4024,-.6457,.4538;2.1088,-.9091,-.4438;2.4321,.322,.3629;-1.5371,-2.5994,-.628;.1523,-1.1027,1.7354;.2584,-1.563,2.5732;-2.7794,.6976,-.4954;-3.7227,.6518,-.318;1.0685,-.9742,1.3457;-2.4643,-.2211,-.59;-1.3362,-1.6712,-.4754;-.8569,-1.6168,.3834;-.6959,1.596,1.1221;-.5065,.7496,1.5596;-1.5098,1.4326,.6067;1.4215,1.8437,-.502;1.6665,2.7505,-.7056;.6248,1.8843,.0873;.9992,-.6302,-1.9389;1.0074,.3258,-1.7655;.1197,-.9333,-1.665; 1.3607737 1.0010045 0.9159286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323230725924 -535.323230726 1 5.336075720946e+02 -2.057046537035e+03 5.927549557792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.1556 173.27 0.0252 0.000 35 36 0.69791 -535.060267976 2 Singlet-A 7.4523 166.37 0.0389 0.000 34 36 0.69498 3 Singlet-A 7.7003 161.01 0.0162 0.000 31 36 -0.43335 31 37 0.14034 32 36 0.44716 33 36 0.24363 4 Singlet-A 7.7143 160.72 0.0465 0.000 31 36 0.12193 32 36 -0.21839 33 36 0.63672 5 Singlet-A 7.8195 158.56 0.0473 0.000 31 36 0.48535 32 36 0.43926 32 37 0.15989 6 Singlet-A 8.0411 154.19 0.0335 0.000 29 36 0.16837 29 37 -0.10420 30 36 0.64421 30 38 -0.11165 7 Singlet-A 8.1311 152.48 0.0269 0.000 29 36 0.38112 30 36 -0.18439 35 37 0.45490 35 38 0.28596 8 Singlet-A 8.1948 151.30 0.0503 0.000 29 36 0.51677 35 37 -0.33851 35 38 -0.26848 9 Singlet-A 8.3250 148.93 0.0013 0.000 35 37 -0.39026 35 38 0.54505 35 39 -0.15436 10 Singlet-A 8.4056 147.50 0.0339 0.000 31 36 0.10126 32 36 0.14084 32 37 -0.16822 32 38 -0.19593 33 37 -0.11628 33 38 -0.14993 34 37 0.46349 34 38 0.29853 11 Singlet-A 8.4969 145.92 0.0118 0.000 31 38 0.10707 32 36 -0.10251 32 37 0.20574 32 38 0.20595 33 37 0.20066 33 38 0.13561 34 37 0.50688 34 38 -0.19151 12 Singlet-A 8.5562 144.91 0.0166 0.000 31 37 0.12254 32 38 0.22829 33 37 0.12876 33 38 0.15987 34 38 0.57780 13 Singlet-A 8.5891 144.35 0.0333 0.000 28 36 -0.14342 31 36 0.17541 31 37 0.32779 31 38 -0.24544 31 39 -0.26707 32 37 -0.22448 32 38 0.12212 32 39 0.17899 34 38 -0.12379 35 39 0.24559 14 Singlet-A 8.6274 143.71 0.0025 0.000 31 37 -0.14202 31 38 0.10216 31 39 0.10103 32 37 0.11050 35 38 0.15062 35 39 0.61751 15 Singlet-A 8.7346 141.95 0.0118 0.000 31 37 -0.12171 32 37 -0.29293 32 38 -0.16352 33 37 0.55738 33 38 0.15808 16 Singlet-A 8.7889 141.07 0.0009 0.000 28 36 0.43867 31 39 -0.11927 32 38 0.23695 33 37 0.10314 33 38 -0.35070 34 39 -0.25405 17 Singlet-A 8.8653 139.85 0.0225 0.000 28 36 0.37766 31 38 -0.13737 32 38 -0.10476 33 37 -0.20857 33 38 0.46330 33 39 -0.13788 34 39 -0.12116 18 Singlet-A 8.8938 139.41 0.0024 0.000 28 36 0.24647 34 39 0.62014 19 Singlet-A 8.9759 138.13 0.0060 0.000 28 36 0.20062 31 37 0.40516 31 38 0.36466 31 39 0.16806 32 37 -0.27462 32 38 -0.11535 32 39 -0.14400 20 Singlet-A 9.0134 137.56 0.0075 0.000 30 36 -0.11783 30 37 0.33240 30 38 -0.23641 30 39 0.13848 31 37 0.22476 31 38 -0.18918 32 37 0.29409 32 38 -0.26470 33 37 0.11833 PT1544.900S Mon Apr 24 13:38:02 2023 -19.15439 -19.14700 -19.13455 -19.12614 -19.11969 -19.11465 -19.10960 -1.04769 -1.03348 -1.02456 -1.01834 -1.00970 -0.99757 -0.99528 -0.57427 -0.55841 -0.54949 -0.54291 -0.52615 -0.52318 -0.51897 -0.44921 -0.43090 -0.41703 -0.40726 -0.39535 -0.38700 -0.36538 -0.34965 -0.34467 -0.32810 -0.32531 -0.32261 -0.31329 -0.30166 -0.00962 0.02630 0.03037 0.04018 0.07518 0.08979 0.09195 0.10305 0.10740 0.12821 0.13298 0.13985 0.15327 0.15907 0.16698 0.17352 0.17641 0.18103 0.19828 0.20276 0.21497 0.22096 0.22820 0.23513 0.23724 0.23877 0.25008 0.25388 0.25502 0.26097 0.26802 0.27152 0.27987 0.28773 0.31680 0.31837 0.35023 0.39278 0.41681 0.42382 0.44477 0.45749 0.49542 0.50647 0.51227 0.52570 0.53998 0.55434 0.56414 0.56511 0.58243 0.60276 0.61544 0.63104 0.63971 0.65096 0.88606 0.92119 0.93081 0.95158 0.96482 0.97670 0.97953 0.99161 1.00474 1.01758 1.02100 1.02355 1.03952 1.04796 1.05215 1.06915 1.07575 1.08573 1.09342 1.09707 1.14433 1.19025 1.24244 1.25644 1.26737 1.28222 1.29390 1.29692 1.31963 1.32914 1.34766 1.36327 1.38316 1.39878 1.40828 1.42767 1.45485 1.46234 1.47908 1.51818 1.54420 1.55238 1.56865 1.58486 1.58921 1.62125 1.64875 1.67932 1.69628 1.71248 1.74305 1.76312 1.77510 1.80366 1.82391 1.83826 2.00701 2.01588 2.02317 2.04555 2.11094 2.15434 2.18341 2.20316 2.27896 2.29297 2.29612 2.32126 2.37388 2.41286 2.45479 2.47257 2.49191 2.50417 2.61720 2.63466 2.64178 2.65809 2.69522 2.69819 2.73417 2.75306 2.83008 2.86687 3.05224 3.07029 3.07738 3.08691 3.10900 3.12020 3.13389 3.13742 3.14500 3.15404 3.16741 3.18303 3.19965 3.20735 3.27048 3.30941 3.31019 3.32366 3.34651 3.34842 3.38320 3.63318 3.67959 3.69761 3.70323 3.73271 3.75281 3.78797 3.87660 3.88778 3.89994 3.90897 3.91741 3.92445 3.95153 4.96069 4.98223 4.99644 5.00720 5.01346 5.03773 5.05874 5.34647 5.36972 5.39943 5.42397 5.43266 5.46002 5.46971 5.61093 5.63447 5.64709 5.65479 5.67021 5.68878 5.69732 49.85858 49.88717 49.90386 49.91092 49.91714 49.93498 49.95056 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 -0.591652 0.322777 0.310242 0.298509 -0.772460 0.311909 -0.650218 0.276868 0.425052 0.361290 -0.694094 0.376572 -0.656626 0.320891 0.372272 -0.769246 0.305789 0.416567 -0.644308 0.333580 0.346286 0.00000 -3.0064 -1.8006 1.8823 3.9779 -44.0328 -38.2080 -50.0677 10.3388 1.5597 -6.4233 0.0701 5.8948 -5.9649 10.3388 1.5597 -6.4233 -62.0476 -11.7667 32.5874 1.9204 10.1939 -1.9947 -1.3253 -11.1331 -7.8299 -7.5536 -680.2866 -389.2119 -407.2377 30.2970 -13.7569 83.2841 -31.2398 27.2395 -58.4367 -197.7999 -224.9708 -146.2572 6.8310 3.1518 18.7957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3232307 RMSD=1.442e-09 PG=C01 [X(H14O7)] 0 0.4586164586 1.8270263951 -1.6573237421 0 1.040695626 1.8911383051 -0.8708685634 0 0.8003028475 1.0184520699 -2.0756952406 0 -0.8051165668 1.4141871789 2.6715710076 0 -1.735781013 1.0430492227 -0.4390224442 0 -2.5338144022 1.4960094081 -0.7270183444 0 -0.6013926584 -2.0430811006 2.0107890789 0 -1.172393653 -2.4981853994 2.6355419512 0 -0.9713787979 1.4121894874 -0.9750961435 0 -0.6216485752 -1.0963484631 2.2466666693 0 -0.6106631155 0.7308008017 2.0233293808 0 -1.1333053025 0.9417802926 1.2154470138 0 -0.8721046145 -1.7030959434 -0.7416023678 0 -1.3879950051 -0.8804253866 -0.7134190176 0 -0.8186690406 -1.9947095998 0.1894477796 0 1.5073414697 -0.8128397123 -1.5949067315 0 2.0233055801 -1.457329825 -2.0871139251 0 0.6654225231 -1.2618441773 -1.3240463728 0 1.9287509605 1.0613643804 0.5668001855 0 2.0295436983 0.2531444395 0.0368941256 0 1.2352830182 0.8593039248 1.213806843 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 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:.4586,1.827,-1.6573;1.0407,1.8911,-.8709;.8003,1.0185,-2.0757;-.8051,1.4142,2.6716;-1.7358,1.043,-.439;-2.5338,1.496,-.727;-.6014,-2.0431,2.0108;-1.1724,-2.4982,2.6355;-.9714,1.4122,-.9751;-.6216,-1.0963,2.2467;-.6107,.7308,2.0233;-1.1333,.9418,1.2154;-.8721,-1.7031,-.7416;-1.388,-.8804,-.7134;-.8187,-1.9947,.1894;1.5073,-.8128,-1.5949;2.0233,-1.4573,-2.0871;.6654,-1.2618,-1.324;1.9288,1.0614,.5668;2.0295,.2531,.0369;1.2353,.8593,1.2138; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF65 gas 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 35 395.3795233138 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) -0.0187448788 0.000000 0.980530 0.000000 0.972408 1.506976 0.000000 4.528442 4.022858 5.026979 0.000000 2.629498 2.935059 3.018447 3.267977 0.000000 3.151140 3.599158 3.628130 3.813856 0.961755 0.000000 5.436580 5.145725 5.295006 3.525740 4.100319 4.873911 0.000000 6.308435 6.038116 6.201131 3.929739 4.723420 5.395727 0.960978 0.000000 1.637807 2.070917 2.122546 3.650456 1.003967 1.584226 4.581626 5.326176 0.000000 4.995421 4.626823 5.017683 2.552840 3.609881 4.384005 0.975885 1.555536 4.098150 0.000000 3.986512 3.528420 4.344603 0.961793 2.725173 3.442160 2.773926 3.334171 3.095959 1.840781 0.000000 3.401571 3.159157 3.817897 1.565622 1.763661 2.458001 3.134469 3.721769 2.246327 2.340764 0.985059 0.000000 3.882155 4.073578 3.461730 4.622953 2.894617 3.604964 2.786491 3.482448 3.125600 3.059513 3.692838 3.300551 0.000000 3.410458 3.688481 3.201590 4.130757 1.973830 2.638282 3.064608 3.725476 2.344809 3.065292 3.269570 2.665675 0.971455 0.000000 4.432571 4.436364 4.102571 4.216835 3.234818 3.995842 1.834893 2.522298 3.603671 2.253446 3.291625 3.126443 0.977112 1.543026 0.000000 2.841234 2.837867 2.021062 5.339470 3.911296 4.734444 4.354457 5.283755 3.388063 4.401211 4.467707 4.236720 2.680009 3.027303 3.160864 0.000000 3.663327 3.695540 2.761406 6.236238 4.806125 5.598162 4.901526 5.796495 4.294049 5.089965 5.349902 5.160119 3.202218 3.722476 3.680806 0.961173 0.000000 3.113674 3.207413 2.404770 5.028776 3.444064 4.265831 3.651887 4.537009 3.154575 3.799202 4.099262 3.813189 1.702332 2.175976 2.242829 0.991866 1.569819 0.000000 2.773853 1.882567 2.873677 3.468224 3.800106 4.666623 4.257266 5.154337 3.303222 3.739280 2.946078 3.132289 4.147162 4.050964 4.126778 2.891920 3.660058 3.250938 0.000000 2.795584 2.117753 2.561203 4.040401 3.876611 4.790878 4.011326 4.957337 3.372395 3.705812 3.338379 3.444825 3.585038 3.677978 3.631589 2.017868 2.727118 2.451158 0.971689 0.000000 3.127793 2.334185 3.321951 2.568307 3.404824 4.286991 3.525960 4.369322 3.156950 2.887831 2.019742 2.370024 3.851052 3.690860 3.662434 3.280084 4.108996 3.356294 0.969713 1.543827 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:2.4024,-.6457,.4538;2.1088,-.9091,-.4438;2.4321,.322,.3629;-1.5371,-2.5994,-.628;.1523,-1.1027,1.7354;.2584,-1.563,2.5732;-2.7794,.6976,-.4954;-3.7227,.6518,-.318;1.0685,-.9742,1.3457;-2.4643,-.2211,-.59;-1.3362,-1.6712,-.4754;-.8569,-1.6168,.3834;-.6959,1.596,1.1221;-.5065,.7496,1.5596;-1.5098,1.4326,.6067;1.4215,1.8437,-.502;1.6665,2.7505,-.7056;.6248,1.8843,.0873;.9992,-.6302,-1.9389;1.0074,.3258,-1.7655;.1197,-.9333,-1.665; 1.3607737 1.0010045 0.9159286 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= 2.65D-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 -535.328857134532 -535.344992046192 -0.016134911660 -535.345102728463 -0.000110682271 -535.345173495338 -0.000070766875 -535.345188303067 -0.000014807729 -535.345188557262 -0.000000254195 -535.345188598785 -0.000000041523 -535.345188604078 -0.000000005294 -535.345188604087 -0.000000000008 -535.345188604 9 5.335458761185e+02 -2.057131749567e+03 5.928799064093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT500.800S Mon Apr 24 13:39:05 2023 -19.15204 -19.14463 -19.13351 -19.12456 -19.11924 -19.11397 -19.10958 -1.04451 -1.03051 -1.02207 -1.01584 -1.00761 -0.99532 -0.99340 -0.57094 -0.55533 -0.54680 -0.54023 -0.52422 -0.52150 -0.51718 -0.44765 -0.42984 -0.41623 -0.40643 -0.39520 -0.38731 -0.36547 -0.34823 -0.34289 -0.32759 -0.32460 -0.32218 -0.31305 -0.30216 -0.00957 0.02576 0.02945 0.03967 0.07420 0.08895 0.09126 0.10373 0.10777 0.12832 0.13216 0.13893 0.15254 0.15790 0.16456 0.17146 0.17512 0.17985 0.19642 0.20056 0.21223 0.21745 0.22464 0.23199 0.23436 0.23701 0.24521 0.25146 0.25349 0.25768 0.26488 0.26783 0.27785 0.28454 0.30445 0.31324 0.34137 0.36994 0.39947 0.40851 0.42377 0.44069 0.45757 0.47503 0.48474 0.49595 0.50535 0.51681 0.52329 0.53214 0.54112 0.54647 0.55771 0.57174 0.58199 0.59181 0.60390 0.62426 0.64241 0.64884 0.66161 0.68253 0.69389 0.70869 0.72275 0.73018 0.74522 0.76574 0.79104 0.80308 0.81042 0.81822 0.82612 0.83343 0.84200 0.85822 0.87171 0.87485 0.88975 0.90670 0.91425 0.91894 0.92467 0.92809 0.94168 0.95263 0.95672 0.96729 0.98192 0.98954 0.99668 1.00820 1.02137 1.02510 1.04130 1.04886 1.05428 1.06682 1.07629 1.07811 1.09911 1.10119 1.11108 1.12882 1.13534 1.14287 1.15440 1.17091 1.19359 1.19479 1.21153 1.22227 1.22400 1.23867 1.25730 1.26422 1.27817 1.29052 1.31495 1.32780 1.33948 1.35666 1.36444 1.38335 1.39351 1.40135 1.41556 1.42804 1.46709 1.48880 1.49440 1.51046 1.52145 1.53379 1.55339 1.56145 1.57055 1.58703 1.63251 1.65359 1.66841 1.70036 1.71902 1.75343 1.77908 1.82909 1.85221 1.88490 1.89133 1.94782 1.95566 1.99717 2.01925 2.06569 2.07172 2.10556 2.14045 2.18345 2.21881 2.24340 2.28531 2.65975 2.67346 2.69307 2.70747 2.71487 2.73729 2.76877 2.80575 2.83772 2.86066 2.89032 2.93431 2.96632 2.98361 3.07633 3.10224 3.11936 3.16421 3.18549 3.20403 3.21860 3.23496 3.25089 3.26061 3.29217 3.31657 3.33156 3.33679 3.34922 3.36764 3.37916 3.38854 3.39836 3.40631 3.42428 3.43453 3.44616 3.45573 3.46034 3.48288 3.48822 3.49659 3.50140 3.51305 3.52737 3.53579 3.55161 3.58094 3.62223 3.75492 3.77154 3.82370 3.83194 3.87054 3.89981 3.92437 3.98462 4.00992 4.03142 4.04394 4.11263 4.12259 4.13685 4.14567 4.15743 4.19002 4.19213 4.23340 4.25303 4.29919 4.32540 4.33101 4.33860 4.35793 4.37198 4.38723 4.39938 4.61951 4.62668 4.63236 4.65174 4.69158 4.70933 4.72839 4.77927 4.82820 4.83660 4.84487 4.86625 4.87790 4.89170 5.02401 5.04032 5.06291 5.07511 5.09900 5.10798 5.13865 5.15230 5.15438 5.18390 5.19031 5.21750 5.22105 5.23229 5.23916 5.25849 5.26214 5.28392 5.29493 5.30142 5.32283 5.33734 5.34010 5.35362 5.36902 5.37139 5.39116 5.40985 5.43008 5.44572 5.46367 5.46628 5.48171 5.49275 5.50788 5.52151 5.54799 5.56025 5.58990 5.59086 5.60205 5.60414 5.61857 5.63145 5.64399 5.66774 5.70213 5.74030 5.74228 5.75977 5.77396 5.78013 5.79144 5.81386 5.85313 5.88191 6.89416 6.94206 6.95855 6.98509 6.99140 7.00146 7.00804 7.02173 7.04030 7.04926 7.06342 7.07397 7.09613 7.14368 14.33741 14.34383 14.35154 14.35729 14.37342 14.38408 14.39358 14.39771 14.40435 14.40598 14.41249 14.42378 14.43693 14.44298 14.44767 14.45978 14.46344 14.47129 14.47853 14.48691 14.49780 14.64995 14.66132 14.66337 14.67206 14.68933 14.69619 14.71976 15.02179 15.04070 15.06776 15.06864 15.09020 15.09562 15.10721 49.97734 49.99968 50.02049 50.03161 50.05528 50.05929 50.07322 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 -0.598709 0.313223 0.274510 0.255455 -0.752461 0.269659 -0.636021 0.233207 0.487169 0.379932 -0.656248 0.401315 -0.684199 0.307832 0.382936 -0.711368 0.262899 0.463485 -0.628025 0.307615 0.327794 -0.00000 -2.8020 -1.7152 1.7592 3.7267 -43.6743 -38.0190 -49.4503 9.6530 1.4665 -6.0516 0.0402 5.6955 -5.7358 9.6530 1.4665 -6.0516 -58.8003 -10.8882 31.3057 1.7309 10.0239 -2.2462 -0.7100 -11.2061 -7.7448 -7.2567 -679.2937 -389.8001 -403.3553 25.8785 -12.5685 80.0819 -28.9959 24.6802 -55.7851 -195.7519 -222.7226 -144.3065 6.1069 3.0032 17.4727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3451886 RMSD=9.646e-09 Dipole=-1.2472754,0.0000756,0.7707241 Quadrupole=-0.1036754,-3.2805106,3.3841861,-6.3648809,-5.8715077,2.2128899 PG=C01 [X(H14O7)] 0 0.4586164586 1.8270263951 -1.6573237421 0 1.040695626 1.8911383051 -0.8708685634 0 0.8003028475 1.0184520699 -2.0756952406 0 -0.8051165668 1.4141871789 2.6715710076 0 -1.735781013 1.0430492227 -0.4390224442 0 -2.5338144022 1.4960094081 -0.7270183444 0 -0.6013926584 -2.0430811006 2.0107890789 0 -1.172393653 -2.4981853994 2.6355419512 0 -0.9713787979 1.4121894874 -0.9750961435 0 -0.6216485752 -1.0963484631 2.2466666693 0 -0.6106631155 0.7308008017 2.0233293808 0 -1.1333053025 0.9417802926 1.2154470138 0 -0.8721046145 -1.7030959434 -0.7416023678 0 -1.3879950051 -0.8804253866 -0.7134190176 0 -0.8186690406 -1.9947095998 0.1894477796 0 1.5073414697 -0.8128397123 -1.5949067315 0 2.0233055801 -1.457329825 -2.0871139251 0 0.6654225231 -1.2618441773 -1.3240463728 0 1.9287509605 1.0613643804 0.5668001855 0 2.0295436983 0.2531444395 0.0368941256 0 1.2352830182 0.8593039248 1.213806843