Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization basicity/ CONF81 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1229,.5833,-.5382;-.8103,.0406,.0276;.7854,.6935,-.0459;4.5192,-1.071,-.3805;-4.0173,-2.8904,-.0266;-1.729,3.3528,-.7012;2.022,.8328,.6967;2.4353,1.6979,.7429;-1.8014,-.6537,.8021;-1.563,-.8962,1.7004;2.7377,.1681,.563;-2.2683,-1.4296,.4097;-3.068,-2.795,-.1315;-2.8262,-3.2994,-.9112;3.9399,-.9859,.3795;4.4172,-1.3434,1.1315;-1.002,2.9385,-1.1732;-1.1056,3.1723,-2.0993;-.4968,1.4785,-.7885; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187985/Gau-12765.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187985/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF81 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (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 1 1 1 2 3 4 5 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0427 1.039 1.0019 1.4367 1.4491 0.9594 0.9598 0.9608 0.9599 0.9858 0.9605 0.9869 1.6766 1.6723 0.9596 0.9597 0.9608 1.5921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 111.9912 110.7729 110.471 118.6018 119.0242 107.5536 117.0603 119.4659 106.9007 121.2542 106.6036 124.8586 125.4993 106.6994 121.8221 106.6811 121.1251 119.3633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 7 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 16 10 5 4 8 16 10 5 4 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.4482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5132 179.2726 180.9941 176.6444 178.5781 180.7663 181.7444 174.9182 178.9373 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -132.8155 92.0215 -9.5617 -144.7247 4.743 -127.9859 -118.5243 108.7468 18.8364 -119.0342 -105.5582 116.5713 74.5998 -136.0124 -64.8905 84.4972 -135.3081 12.6462 89.5391 -122.5067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 A 210 A 320 216 270.0918599148 19 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= 210 RedAO= T EigKep= 5.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 23 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00066 0.00148 0.00214 0.00227 0.00231 0.00246 0.00309 0.00465 0.00531 0.01017 0.01235 0.01409 0.01494 0.01738 0.01852 0.02158 0.02595 0.02878 0.03252 0.03280 0.04218 0.05981 0.07650 0.09006 0.10180 0.12423 0.12997 0.13885 0.14471 0.15060 0.15563 0.15873 0.16039 0.16071 0.16127 0.16480 0.16924 0.38719 0.41021 0.46297 0.50032 0.50158 0.54721 0.55313 0.55429 0.55492 0.55542 0.55556 0.55580 0.56340 -2.36515886e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94914 1.94628 1.88595 2.78711 2.79319 1.81993 1.82017 1.82072 1.81781 1.86106 1.81802 1.86118 3.22618 3.22579 1.81985 1.82012 1.82121 3.05622 1.99261 1.97046 1.97529 2.18046 2.15127 1.88676 2.16679 2.14126 1.88633 2.18680 1.86409 2.22940 2.22574 1.86394 2.18962 1.87046 2.21911 2.15524 3.18377 3.12324 3.14241 3.16388 3.13856 3.17757 3.08680 3.16436 3.15840 3.08085 -1.59246 1.95640 0.70905 -2.02528 0.47577 -2.19033 -1.82210 1.79498 0.70890 -2.10908 -1.60929 1.85592 1.33619 -1.91635 -1.45274 1.57791 -1.97002 1.26452 1.58101 -1.46763 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00005 0.00001 0.00003 0.00011 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00009 0.00007 -0.00001 0.00000 0.00000 -0.00014 -0.00008 0.00016 0.00020 0.00017 0.00008 0.00000 0.00012 0.00026 -0.00006 0.00016 0.00011 -0.00017 -0.00014 -0.00002 0.00016 0.00005 0.00005 -0.00016 -0.00017 0.00001 0.00018 0.00012 -0.00006 0.00004 -0.00008 -0.00019 -0.00026 -0.00009 0.00015 -0.00065 0.00055 -0.00025 0.00054 -0.00021 0.00012 -0.00063 0.00031 0.00051 0.00004 0.00025 0.00001 -0.00016 -0.00057 -0.00074 0.00076 -0.00076 0.00005 -0.00147 -0.00002 -0.00003 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00011 -0.00001 -0.00002 -0.00001 -0.00015 0.00001 -0.00001 -0.00007 0.00003 0.00001 0.00001 -0.00002 0.00010 0.00001 0.00007 -0.00005 -0.00005 -0.00007 0.00002 0.00004 0.00004 -0.00002 -0.00005 0.00012 -0.00008 -0.00031 -0.00020 0.00007 -0.00016 0.00005 0.00005 0.00011 -0.00000 -0.00004 -0.00024 -0.00017 -0.00036 0.00013 -0.00020 0.00030 -0.00002 0.00005 0.00017 0.00011 0.00022 -0.00011 -0.00007 -0.00036 -0.00032 0.00007 0.00029 -0.00008 0.00014 -0.00004 -0.00007 0.00002 -0.00000 0.00010 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00001 -0.00001 -0.00030 -0.00007 0.00015 0.00013 0.00020 0.00009 0.00001 0.00010 0.00035 -0.00005 0.00024 0.00006 -0.00022 -0.00022 0.00000 0.00020 0.00009 0.00003 -0.00021 -0.00005 -0.00007 -0.00014 -0.00008 0.00001 -0.00012 -0.00003 -0.00014 -0.00015 -0.00009 0.00011 -0.00089 0.00038 -0.00061 0.00066 -0.00040 0.00042 -0.00064 0.00036 0.00068 0.00015 0.00046 -0.00010 -0.00022 -0.00093 -0.00106 0.00083 -0.00047 -0.00003 -0.00133 1.94911 1.94621 1.88598 2.78711 2.79329 1.81991 1.82015 1.82071 1.81779 1.86104 1.81802 1.86117 3.22624 3.22575 1.81984 1.82010 1.82120 3.05593 1.99255 1.97060 1.97542 2.18067 2.15137 1.88677 2.16689 2.14161 1.88629 2.18703 1.86415 2.22918 2.22552 1.86395 2.18982 1.87056 2.21914 2.15503 3.18371 3.12318 3.14228 3.16380 3.13857 3.17745 3.08677 3.16422 3.15824 3.08076 -1.59235 1.95551 0.70943 -2.02589 0.47644 -2.19073 -1.82168 1.79434 0.70926 -2.10840 -1.60914 1.85639 1.33609 -1.91657 -1.45367 1.57685 -1.96920 1.26405 1.58098 -1.46896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001463 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.824588e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0314 1.0299 0.998 1.4749 1.4781 0.9631 0.9632 0.9635 0.9619 0.9848 0.9621 0.9849 1.7072 1.707 0.963 0.9632 0.9637 1.6173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.1683 112.8988 113.1756 124.9314 123.2587 108.1034 124.1479 122.685 108.079 125.2942 106.8046 127.7353 127.5253 106.7961 125.4559 107.1697 127.1458 123.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 7 9 1 1 1 7 9 2 3 11 12 19 2 3 11 12 9 7 15 13 17 9 7 15 13 16 10 5 4 8 16 10 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 182.4163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9487 180.0471 181.2768 179.8262 182.0611 176.8604 181.3046 180.9628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 -91.2411 112.0935 40.6255 -116.04 27.2599 -125.4965 -104.3989 102.8448 40.6167 -120.8413 -92.2055 106.3366 76.5581 -109.7986 -83.2358 90.4075 -112.8741 72.4517 90.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0112803299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1229,.5833,-.5382;-.8103,.0406,.0276;.7854,.6935,-.0459;4.5192,-1.071,-.3805;-4.0173,-2.8904,-.0266;-1.729,3.3528,-.7012;2.022,.8328,.6967;2.4353,1.6979,.7429;-1.8014,-.6537,.8021;-1.563,-.8962,1.7004;2.7377,.1681,.563;-2.2683,-1.4296,.4097;-3.068,-2.795,-.1315;-2.8262,-3.2993,-.9112;3.9399,-.9859,.3795;4.4172,-1.3433,1.1315;-1.002,2.9385,-1.1732;-1.1056,3.1723,-2.0993;-.4968,1.4785,-.7885; 0.000000 1.042679 0.000000 1.039015 1.725714 0.000000 4.930602 5.459470 4.143256 0.000000 5.243482 4.344907 5.992558 8.735392 0.000000 3.205701 3.513733 3.718002 7.662437 6.683528 0.000000 2.487529 3.016148 1.449130 3.319770 7.131501 4.730134 0.000000 3.070514 3.713803 2.086423 3.643019 7.954917 4.707975 0.959888 0.000000 2.478682 1.436710 3.037422 6.443853 3.255735 4.279871 4.103573 4.845969 0.000000 3.045327 2.059676 3.330478 6.430716 3.603177 4.883596 4.104786 4.861374 0.960502 0.000000 3.093213 3.590411 2.111426 2.366314 7.438535 5.629510 0.985840 1.569735 4.619101 4.574116 0.000000 3.090770 2.105507 3.747058 6.842734 2.320190 4.939336 4.858744 5.658290 0.986934 1.564535 5.256991 0.000000 4.500161 3.628059 5.198635 7.784618 0.959774 6.317677 6.305146 7.158012 2.657252 3.037448 6.555036 1.672307 0.000000 4.745672 4.012502 5.453002 7.694277 1.538972 6.745341 6.569990 7.442571 3.314400 3.767120 6.719614 2.356262 0.959635 0.000000 4.450969 4.872570 3.598930 0.959405 8.191984 7.220042 2.662110 3.098230 5.766443 5.659931 1.676569 6.224082 7.255671 7.266198 0.000000 5.206946 5.519095 4.327228 1.539655 8.653028 7.949101 3.265243 3.650812 6.265421 6.023838 2.329928 6.724871 7.728571 7.775914 0.959661 0.000000 2.592870 3.142710 3.083083 6.869339 6.662010 0.960752 4.132149 4.126157 4.176664 4.824639 4.967315 4.815546 6.182704 6.504352 6.498785 7.281009 0.000000 3.178986 3.797246 3.733194 7.252468 7.037815 1.541448 4.803382 4.773837 4.851895 5.585708 5.557299 5.368917 6.582713 6.801076 6.992324 7.831363 0.960778 0.000000 1.001919 1.682868 1.676767 5.641474 5.662324 2.244807 2.994435 3.315126 2.962839 3.601493 3.742333 3.609888 5.030465 5.316871 5.207837 5.982971 1.592098 2.226654 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0048,.7301,-.3581;-.7639,.2248,.1475;.9348,.5024,.0226;4.08,-1.8967,-1.2095;-4.5941,-1.7999,-.1814;-.8798,3.7305,.3553;2.2162,.1633,.6081;2.8337,.8715,.8042;-1.8394,-.4101,.8577;-1.6061,-.9267,1.6331;2.7331,-.5848,.2273;-2.5108,-.9318,.3566;-3.6607,-1.8938,-.3842;-3.6072,-2.2164,-1.2864;3.595,-1.8876,-.3819;4.0202,-2.5267,.194;-.3136,3.3037,-.2931;-.4207,3.7895,-1.115;-.1611,1.7195,-.3367; 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1.3947103 0.6421045 0.4799692 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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 1.98548194e-03 2.33234964e-01 -4.43192127e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000140154 0.000432774 -0.000258975 0.001216445 0.001315485 -0.001158181 -0.001762519 -0.000304968 -0.000922639 0.002341797 -0.000764065 -0.003391715 -0.004060455 -0.000779126 0.000655517 -0.002422067 0.002282417 0.002020259 -0.000566662 -0.001104166 -0.000008741 0.001471043 0.002869042 0.001118446 -0.000434226 -0.000031798 -0.000551492 0.000055628 -0.000398456 0.003277958 0.001142607 -0.000473009 0.000156124 -0.000576637 -0.000730974 0.000089315 0.001852763 0.002265971 0.001189085 0.001159051 -0.002618913 -0.002781507 -0.003154038 0.001669157 0.000193227 0.001929932 -0.001956053 0.003123959 0.001252001 -0.001889204 0.000648261 -0.000002978 0.001622179 -0.003651138 0.000698470 -0.001406293 0.000252234 0.004060455 0.001707541 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209288800485 -459.209289639232 -0.000000838747 -459.209289642384 -0.000000003152 -459.209289648704 -0.000000006320 -459.209289648999 -0.000000000296 -459.209289649022 -0.000000000023 -459.209289649 6 4.577445519786e+02 -1.607876691086e+03 4.254697374710e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT3260.400S Tue Jul 18 19:11:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.678522 0.520025 0.504950 0.309552 0.306668 0.311779 -0.721818 0.305468 -0.707512 0.298444 0.484164 0.476719 -0.605566 0.307661 -0.611055 0.307331 -0.599065 0.313856 0.476922 1.00000 -19.31392 -19.29328 -19.27235 -19.27223 -19.27127 -19.27126 -1.21924 -1.18068 -1.16736 -1.16511 -1.15445 -1.15173 -0.73237 -0.73049 -0.70297 -0.68875 -0.68833 -0.68226 -0.68214 -0.59301 -0.56259 -0.56042 -0.53695 -0.52027 -0.51404 -0.48516 -0.46992 -0.46941 -0.46379 -0.46367 -0.12462 -0.10485 -0.10432 -0.07712 -0.06459 -0.03169 -0.02244 -0.01806 -0.01599 -0.01326 -0.00755 -0.00205 0.02363 0.02581 0.02977 0.03741 0.04287 0.05505 0.05797 0.06409 0.07946 0.09118 0.09537 0.10384 0.10850 0.11242 0.12768 0.13855 0.14983 0.15483 0.16069 0.17186 0.17659 0.18964 0.19740 0.20566 0.24505 0.35049 0.36027 0.36286 0.36841 0.37222 0.37975 0.38163 0.38406 0.44227 0.44430 0.46405 0.48919 0.51849 0.75382 0.78089 0.78326 0.78825 0.79353 0.82183 0.83717 0.83962 0.85277 0.86511 0.86562 0.86849 0.88511 0.89379 0.91444 0.92639 0.94698 0.95298 1.09585 1.09962 1.10438 1.12015 1.12029 1.14275 1.15358 1.15400 1.19635 1.21940 1.22518 1.24812 1.26064 1.26602 1.31648 1.32403 1.34788 1.36092 1.38142 1.39813 1.40744 1.45994 1.47605 1.49042 1.53188 1.56002 1.57459 1.59513 1.60151 1.79731 1.80469 1.82933 1.84344 1.84478 1.89366 1.89786 1.90278 1.93511 1.94768 1.96694 2.14692 2.15656 2.21134 2.21888 2.22730 2.23879 2.25966 2.26291 2.33027 2.33608 2.42188 2.42387 2.42522 2.55281 2.58157 2.58890 2.62098 2.62307 2.93142 2.93283 2.93316 2.97708 2.98379 2.99812 2.99986 3.00007 3.01325 3.01451 3.12130 3.13082 3.15436 3.16668 3.17600 3.18682 3.19869 3.53008 3.55044 3.55225 3.56959 3.57980 3.60183 3.70034 3.71691 3.71853 3.72589 3.73744 3.74458 3.75946 4.78011 4.79426 4.79520 4.80749 4.82285 4.86739 5.17346 5.17595 5.21534 5.21988 5.26920 5.46473 5.48096 5.48232 5.53810 5.54251 5.66666 5.74477 49.68519 49.71340 49.71702 49.74260 49.76962 49.78384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714826 0.538364 0.542693 0.311991 0.309415 0.317905 -0.743894 0.309780 -0.739697 0.308847 0.488157 0.487838 -0.623015 0.311969 -0.623058 0.309447 -0.624793 0.318589 0.514288 1.00000 -8.26774034e-03 1.95180836e-01 -1.57903706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0210 0.4961 -0.4014 0.6385 19.8207 -1.4166 -28.1857 -1.2366 -0.1048 1.2300 23.0813 1.8439 -24.9252 -1.2366 -0.1048 1.2300 1.8050 55.9943 6.6983 -11.1650 -106.9898 -45.4639 4.1888 4.4598 -26.2364 0.2522 -345.2516 -180.7167 -101.3000 -9.3259 -7.8348 -81.1532 -17.0401 -15.2413 -14.7808 -131.3311 -190.3314 -87.7349 115.8372 19.0014 15.9893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092896 7.348E-9 6.273E-6 16.2739727,0.9771211,-17.2510937,3.682181,2.8413846,-4.2708199 C01 [X(H13O6)] -0.036458 0.1353354 -0.208453 0.000002478 0.000001593 0.000012069 0.000013183 0.000003872 0.000000810 -0.000017857 -0.000005151 -0.000011479 -0.000007057 0.000003708 0.000002114 0.000004789 -0.000004840 -0.000001770 0.000002153 -0.000006318 0.000005276 0.000001273 0.000005900 0.000003492 0.000004282 -0.000005469 -0.000001141 0.000001813 -0.000002213 -0.000009991 0.000001369 -0.000000015 -0.000002120 -0.000000008 0.000005154 -0.000001014 -0.000004583 -0.000010733 0.000005323 -0.000009424 0.000008857 0.000002238 0.000003294 0.000004676 0.000001998 0.000005066 -0.000011851 0.000005504 0.000000480 0.000004753 -0.000003402 -0.000002918 0.000010799 -0.000002053 0.000003820 -0.000010663 0.000001820 -0.000002151 0.000007941 -0.000007672 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1385,.5381,-.3314;-.871,.0329,.1903;.7564,.621,.1716;4.8532,-.4065,-.6359;-4.2097,-2.7376,-.4822;-1.4965,3.4693,-1.0012;2.0464,.6645,.8918;2.3219,1.3688,1.4863;-1.9655,-.6779,.8774;-2.0532,-.7391,1.8335;2.8531,.1909,.5838;-2.434,-1.4464,.4776;-3.2834,-2.7531,-.2188;-2.9689,-3.6524,-.3598;4.2542,-.6442,.0798;4.6389,-1.4082,.5226;-.9212,2.7989,-1.3857;-.8779,2.9705,-2.333;-.4585,1.4046,-.7093; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization basicity/ CONF81 gas EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1385,.5381,-.3314;-.871,.0329,.1903;.7564,.621,.1716;4.8532,-.4066,-.6359;-4.2097,-2.7376,-.4822;-1.4965,3.4693,-1.0012;2.0464,.6645,.8918;2.3219,1.3688,1.4863;-1.9655,-.6779,.8774;-2.0532,-.7391,1.8335;2.8531,.1909,.5838;-2.434,-1.4464,.4777;-3.2834,-2.7531,-.2188;-2.9689,-3.6524,-.3598;4.2542,-.6442,.0798;4.6389,-1.4082,.5226;-.9212,2.7989,-1.3857;-.8779,2.9705,-2.333;-.4585,1.4046,-.7093; Optimization basicity/ CONF81 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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/6H2O/6Agua-solo/basicity/gas/CONF81/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0314 1.0299 0.998 1.4749 1.4781 0.9631 0.9632 0.9635 0.9619 0.9848 0.9621 0.9849 1.7072 1.707 0.963 0.9632 0.9637 1.6173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.1683 112.8988 113.1756 124.9314 123.2587 108.1034 124.1479 122.685 108.079 125.2942 106.8046 127.7353 127.5253 106.7961 125.4559 107.1697 127.1458 123.486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 7 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 16 10 5 4 8 16 10 5 4 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.4163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9487 180.0471 181.2768 179.8262 182.0611 176.8604 181.3046 180.9628 176.5197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -91.2411 112.0935 40.6255 -116.04 27.2599 -125.4965 -104.3989 102.8448 40.6167 -120.8413 -92.2055 106.3366 76.5581 -109.7986 -83.2358 90.4075 -112.8741 72.4517 90.585 -84.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00106 0.00109 0.00116 0.00171 0.00189 0.00550 0.01099 0.01140 0.01369 0.01485 0.01511 0.01705 0.01874 0.01948 0.02018 0.02080 0.02153 0.02299 0.02447 0.02467 0.02753 0.02917 0.03045 0.03165 0.03503 0.04446 0.07323 0.07953 0.09286 0.09340 0.10331 0.10356 0.10360 0.35343 0.36224 0.42752 0.46358 0.46418 0.53386 0.53513 0.53516 0.53827 0.54018 0.54023 0.54109 0.54153 Angle between quadratic step and forces= 72.03 degrees. 1 2 3 0.00145653 0.00000116 0.00000000 0.00000081 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94914 1.94628 1.88595 2.78711 2.79319 1.81993 1.82017 1.82072 1.81781 1.86106 1.81802 1.86118 3.22618 3.22579 1.81985 1.82012 1.82121 3.05622 1.99261 1.97046 1.97529 2.18046 2.15127 1.88676 2.16679 2.14126 1.88633 2.18680 1.86409 2.22940 2.22574 1.86394 2.18962 1.87046 2.21911 2.15524 3.18377 3.12324 3.14241 3.16388 3.13856 3.17757 3.08680 3.16436 3.15840 3.08085 -1.59246 1.95640 0.70905 -2.02528 0.47577 -2.19033 -1.82210 1.79498 0.70890 -2.10908 -1.60929 1.85592 1.33619 -1.91635 -1.45274 1.57791 -1.97002 1.26452 1.58101 -1.46763 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00014 0.00007 0.00006 0.00037 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00009 -0.00035 -0.00000 -0.00001 -0.00001 -0.00047 -0.00010 0.00013 0.00002 0.00031 -0.00001 -0.00003 -0.00016 0.00078 -0.00002 0.00077 0.00001 -0.00069 -0.00072 0.00002 0.00063 0.00010 -0.00007 -0.00040 -0.00009 -0.00008 -0.00003 -0.00012 -0.00012 -0.00017 0.00005 -0.00034 -0.00031 -0.00017 -0.00149 -0.00231 -0.00141 -0.00223 0.00128 -0.00029 0.00124 -0.00032 -0.00014 0.00130 -0.00019 0.00126 -0.00073 -0.00161 -0.00136 -0.00224 0.00171 0.00023 0.00059 -0.00090 -0.00005 -0.00014 0.00007 0.00006 0.00037 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00009 -0.00035 -0.00000 -0.00001 -0.00001 -0.00047 -0.00010 0.00013 0.00002 0.00031 -0.00001 -0.00003 -0.00016 0.00078 -0.00002 0.00077 0.00001 -0.00069 -0.00072 0.00002 0.00063 0.00010 -0.00007 -0.00040 -0.00009 -0.00008 -0.00003 -0.00012 -0.00012 -0.00017 0.00005 -0.00034 -0.00031 -0.00017 -0.00149 -0.00231 -0.00141 -0.00223 0.00128 -0.00029 0.00124 -0.00032 -0.00014 0.00130 -0.00019 0.00126 -0.00073 -0.00161 -0.00136 -0.00224 0.00171 0.00023 0.00059 -0.00090 1.94909 1.94614 1.88602 2.78717 2.79356 1.81992 1.82016 1.82072 1.81780 1.86105 1.81802 1.86120 3.22627 3.22544 1.81985 1.82010 1.82121 3.05575 1.99252 1.97058 1.97531 2.18077 2.15126 1.88673 2.16663 2.14203 1.88632 2.18757 1.86411 2.22871 2.22502 1.86396 2.19025 1.87056 2.21904 2.15484 3.18368 3.12317 3.14238 3.16376 3.13844 3.17739 3.08685 3.16402 3.15808 3.08068 -1.59395 1.95409 0.70763 -2.02751 0.47705 -2.19061 -1.82086 1.79466 0.70875 -2.10777 -1.60948 1.85718 1.33546 -1.91796 -1.45410 1.57567 -1.96831 1.26475 1.58159 -1.46853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.005089 0.001457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.761522e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4639753383 19 19 19 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) -0.0108633505 0.000000 1.031443 0.000000 1.029927 1.730457 0.000000 5.089457 5.800162 4.300253 0.000000 5.227555 4.390342 6.030752 9.359190 0.000000 3.299226 3.690551 3.816203 7.448122 6.793896 0.000000 2.507219 3.066269 1.478092 3.370320 7.252662 4.899228 0.000000 3.169826 3.695740 2.176779 3.750043 7.962362 5.017942 0.961942 0.000000 2.505506 1.474877 3.097379 6.989847 3.335820 4.576978 4.230503 4.789665 0.000000 3.159757 2.166512 3.536320 7.342121 3.742619 5.104561 4.434352 4.868777 0.962055 0.000000 3.147715 3.748133 2.179746 2.417653 7.719852 5.672673 0.984833 1.576062 4.905049 5.147645 0.000000 3.140421 2.171207 3.814023 7.444812 2.396159 5.218333 4.970077 5.617955 0.984893 1.575960 5.535870 0.000000 4.553581 3.707983 5.278004 8.478521 0.963192 6.521100 6.428088 7.163564 2.691690 3.127535 6.853344 1.707016 0.000000 5.056847 4.276098 5.694043 8.473330 1.546447 7.300575 6.734605 7.524110 3.374167 3.759790 7.039666 2.419401 0.963025 0.000000 4.567627 5.170894 3.720801 0.963063 8.737071 7.152654 2.691935 3.124773 6.270694 6.547343 1.707220 6.747915 7.832782 7.836812 0.000000 5.228903 5.704908 4.394919 1.546370 9.004212 7.984690 3.339676 3.742822 6.654101 6.852035 2.397908 7.073196 8.069823 7.980863 0.963164 0.000000 2.614424 3.183864 3.159450 6.646846 6.502569 0.963486 4.306840 4.561876 4.277870 4.915489 4.992556 4.876848 6.145490 6.845772 6.386496 7.228804 0.000000 3.235662 3.872536 3.803103 6.865144 6.863546 1.550912 4.926294 5.233653 4.979984 5.701072 5.491295 5.461735 6.558683 7.219973 6.725055 7.600163 0.963744 0.000000 0.998004 1.691438 1.692867 5.612492 5.592924 2.329328 3.063618 3.542943 3.020812 3.688400 3.756592 3.666051 5.050492 5.656603 5.199054 5.950894 1.617284 2.294412 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6378,-.1346;-.8184,.1923,.3101;.904,.3528,.2653;4.5507,-1.3413,-1.259;-4.7919,-1.3755,-.704;-.5692,3.8723,.1832;2.1889,-.1271,.8162;2.6638,.2843,1.5446;-2.0316,-.4054,.8984;-2.0927,-.7218,1.8049;2.8296,-.6679,.2997;-2.7015,-.8872,.3607;-3.892,-1.6889,-.5634;-3.8306,-2.555,-.98;3.9405,-1.6281,-.5713;4.1293,-2.5571,-.4015;-.2064,3.227,-.4335;-.1588,3.6536,-1.2964;-.0981,1.6273,-.2218; 1.3947103 0.6421045 0.4799692 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289649020 -459.209289649 1 4.577445526625e+02 -1.607876707792e+03 4.254697534931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.15D+01 1.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.47D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.26D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.02D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 26 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.35D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.84D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 314 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.866 -0.502 49.585 0.007 0.244 43.590 55.745 -0.927 55.582 -0.389 0.488 52.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1004.700S Tue Jul 18 19:14:01 2023 -19.31392 -19.29328 -19.27235 -19.27223 -19.27127 -19.27126 -1.21924 -1.18068 -1.16736 -1.16511 -1.15445 -1.15173 -0.73237 -0.73049 -0.70297 -0.68875 -0.68833 -0.68226 -0.68214 -0.59301 -0.56259 -0.56042 -0.53695 -0.52027 -0.51404 -0.48516 -0.46992 -0.46941 -0.46379 -0.46367 -0.12462 -0.10485 -0.10432 -0.07712 -0.06459 -0.03169 -0.02244 -0.01806 -0.01599 -0.01326 -0.00755 -0.00205 0.02363 0.02581 0.02977 0.03741 0.04287 0.05505 0.05797 0.06409 0.07946 0.09118 0.09537 0.10384 0.10850 0.11242 0.12768 0.13855 0.14983 0.15483 0.16069 0.17186 0.17659 0.18964 0.19740 0.20566 0.24505 0.35049 0.36027 0.36286 0.36841 0.37222 0.37975 0.38163 0.38406 0.44227 0.44430 0.46405 0.48919 0.51849 0.75382 0.78089 0.78326 0.78825 0.79353 0.82183 0.83717 0.83962 0.85277 0.86511 0.86562 0.86849 0.88511 0.89379 0.91444 0.92639 0.94698 0.95298 1.09585 1.09962 1.10438 1.12015 1.12029 1.14275 1.15358 1.15400 1.19635 1.21940 1.22518 1.24812 1.26064 1.26602 1.31648 1.32403 1.34788 1.36092 1.38142 1.39813 1.40744 1.45994 1.47605 1.49042 1.53188 1.56002 1.57459 1.59513 1.60151 1.79731 1.80469 1.82933 1.84344 1.84478 1.89366 1.89786 1.90278 1.93511 1.94768 1.96694 2.14692 2.15656 2.21134 2.21888 2.22730 2.23879 2.25966 2.26291 2.33027 2.33608 2.42188 2.42387 2.42522 2.55281 2.58157 2.58890 2.62098 2.62307 2.93142 2.93283 2.93316 2.97708 2.98379 2.99812 2.99986 3.00007 3.01325 3.01451 3.12130 3.13082 3.15436 3.16668 3.17600 3.18682 3.19869 3.53008 3.55044 3.55225 3.56959 3.57980 3.60183 3.70034 3.71691 3.71853 3.72589 3.73744 3.74458 3.75946 4.78011 4.79426 4.79520 4.80749 4.82285 4.86739 5.17346 5.17595 5.21534 5.21988 5.26920 5.46473 5.48096 5.48232 5.53810 5.54251 5.66666 5.74477 49.68519 49.71340 49.71702 49.74260 49.76962 49.78384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714826 0.538364 0.542693 0.311991 0.309415 0.317905 -0.743894 0.309780 -0.739697 0.308847 0.488158 0.487838 -0.623015 0.311969 -0.623058 0.309447 -0.624793 0.318589 0.514288 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880519 0.054043 0.056987 -0.001631 -0.001621 0.011701 1.00000 -8.26760274e-03 1.95181083e-01 -1.57904030e-01 5.28662161e+01 -5.02092614e-01 4.95847568e+01 7.49613461e-03 2.44141381e-01 4.35904523e+01 -0.9324 -0.0010 -0.0009 0.0004 1.2560 1.5251 14.7716 18.3798 34.2988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7709 18.3777 34.2987 49.0190 62.4019 67.4497 73.5470 92.8763 97.0526 107.4841 180.9284 185.5478 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1385,.5381,-.3314;-.871,.0329,.1903;.7564,.621,.1716;4.8532,-.4065,-.6359;-4.2097,-2.7376,-.4822;-1.4965,3.4693,-1.0012;2.0464,.6645,.8918;2.3219,1.3688,1.4863;-1.9655,-.6779,.8774;-2.0532,-.7391,1.8335;2.8531,.1909,.5838;-2.434,-1.4464,.4776;-3.2834,-2.7531,-.2188;-2.9689,-3.6524,-.3598;4.2542,-.6442,.0798;4.6389,-1.4082,.5226;-.9212,2.7989,-1.3857;-.8779,2.9705,-2.333;-.4585,1.4046,-.7093; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1385,.5381,-.3314;-.871,.0329,.1903;.7564,.621,.1716;4.8532,-.4066,-.6359;-4.2097,-2.7376,-.4822;-1.4965,3.4693,-1.0012;2.0464,.6645,.8918;2.3219,1.3688,1.4863;-1.9655,-.6779,.8774;-2.0532,-.7391,1.8335;2.8531,.1909,.5838;-2.434,-1.4464,.4777;-3.2834,-2.7531,-.2188;-2.9689,-3.6524,-.3598;4.2542,-.6442,.0798;4.6389,-1.4082,.5226;-.9212,2.7989,-1.3857;-.8779,2.9705,-2.333;-.4585,1.4046,-.7093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF81 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 216 A 210 A 210 320 216 30 30 265.4639753383 19 19 19 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) -0.0108633505 0.000000 1.031443 0.000000 1.029927 1.730457 0.000000 5.089457 5.800162 4.300253 0.000000 5.227555 4.390342 6.030752 9.359190 0.000000 3.299226 3.690551 3.816203 7.448122 6.793896 0.000000 2.507219 3.066269 1.478092 3.370320 7.252662 4.899228 0.000000 3.169826 3.695740 2.176779 3.750043 7.962362 5.017942 0.961942 0.000000 2.505506 1.474877 3.097379 6.989847 3.335820 4.576978 4.230503 4.789665 0.000000 3.159757 2.166512 3.536320 7.342121 3.742619 5.104561 4.434352 4.868777 0.962055 0.000000 3.147715 3.748133 2.179746 2.417653 7.719852 5.672673 0.984833 1.576062 4.905049 5.147645 0.000000 3.140421 2.171207 3.814023 7.444812 2.396159 5.218333 4.970077 5.617955 0.984893 1.575960 5.535870 0.000000 4.553581 3.707983 5.278004 8.478521 0.963192 6.521100 6.428088 7.163564 2.691690 3.127535 6.853344 1.707016 0.000000 5.056847 4.276098 5.694043 8.473330 1.546447 7.300575 6.734605 7.524110 3.374167 3.759790 7.039666 2.419401 0.963025 0.000000 4.567627 5.170894 3.720801 0.963063 8.737071 7.152654 2.691935 3.124773 6.270694 6.547343 1.707220 6.747915 7.832782 7.836812 0.000000 5.228903 5.704908 4.394919 1.546370 9.004212 7.984690 3.339676 3.742822 6.654101 6.852035 2.397908 7.073196 8.069823 7.980863 0.963164 0.000000 2.614424 3.183864 3.159450 6.646846 6.502569 0.963486 4.306840 4.561876 4.277870 4.915489 4.992556 4.876848 6.145490 6.845772 6.386496 7.228804 0.000000 3.235662 3.872536 3.803103 6.865144 6.863546 1.550912 4.926294 5.233653 4.979984 5.701072 5.491295 5.461735 6.558683 7.219973 6.725055 7.600163 0.963744 0.000000 0.998004 1.691438 1.692867 5.612492 5.592924 2.329328 3.063618 3.542943 3.020812 3.688400 3.756592 3.666051 5.050492 5.656603 5.199054 5.950894 1.617284 2.294412 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6378,-.1346;-.8184,.1923,.3101;.904,.3528,.2653;4.5507,-1.3413,-1.259;-4.7919,-1.3755,-.704;-.5692,3.8723,.1832;2.1889,-.1271,.8162;2.6638,.2843,1.5446;-2.0316,-.4054,.8984;-2.0927,-.7218,1.8049;2.8296,-.6679,.2997;-2.7015,-.8872,.3607;-3.892,-1.6889,-.5634;-3.8306,-2.555,-.98;3.9405,-1.6281,-.5713;4.1293,-2.5571,-.4015;-.2064,3.227,-.4335;-.1588,3.6536,-1.2964;-.0981,1.6273,-.2218; 1.3947103 0.6421045 0.4799692 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289649017 -459.209289649 1 4.577445515682e+02 -1.607876707473e+03 4.254697542679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT21.700S Tue Jul 18 19:14:04 2023 -19.31392 -19.29327 -19.27235 -19.27223 -19.27127 -19.27126 -1.21924 -1.18068 -1.16736 -1.16511 -1.15445 -1.15173 -0.73237 -0.73049 -0.70297 -0.68875 -0.68833 -0.68226 -0.68214 -0.59301 -0.56259 -0.56042 -0.53695 -0.52027 -0.51404 -0.48516 -0.46992 -0.46941 -0.46379 -0.46367 -0.12462 -0.10485 -0.10432 -0.07712 -0.06459 -0.03169 -0.02244 -0.01806 -0.01599 -0.01326 -0.00755 -0.00205 0.02363 0.02581 0.02977 0.03741 0.04287 0.05505 0.05797 0.06409 0.07946 0.09118 0.09537 0.10384 0.10850 0.11242 0.12768 0.13855 0.14983 0.15483 0.16069 0.17186 0.17659 0.18964 0.19740 0.20566 0.24505 0.35049 0.36027 0.36286 0.36841 0.37222 0.37975 0.38163 0.38406 0.44227 0.44430 0.46405 0.48919 0.51849 0.75382 0.78089 0.78326 0.78825 0.79353 0.82183 0.83717 0.83962 0.85277 0.86511 0.86562 0.86849 0.88511 0.89379 0.91444 0.92639 0.94698 0.95298 1.09585 1.09962 1.10438 1.12015 1.12029 1.14275 1.15358 1.15400 1.19635 1.21940 1.22518 1.24812 1.26064 1.26602 1.31648 1.32403 1.34788 1.36092 1.38142 1.39813 1.40744 1.45994 1.47605 1.49042 1.53188 1.56002 1.57459 1.59513 1.60151 1.79731 1.80469 1.82933 1.84344 1.84478 1.89366 1.89786 1.90278 1.93511 1.94768 1.96694 2.14692 2.15656 2.21134 2.21888 2.22730 2.23879 2.25966 2.26291 2.33027 2.33608 2.42188 2.42387 2.42522 2.55281 2.58157 2.58890 2.62098 2.62307 2.93142 2.93283 2.93316 2.97708 2.98379 2.99812 2.99986 3.00007 3.01325 3.01451 3.12130 3.13082 3.15436 3.16668 3.17600 3.18682 3.19869 3.53008 3.55044 3.55225 3.56959 3.57980 3.60183 3.70034 3.71691 3.71853 3.72589 3.73744 3.74458 3.75946 4.78011 4.79426 4.79520 4.80749 4.82285 4.86739 5.17346 5.17595 5.21534 5.21988 5.26920 5.46473 5.48096 5.48232 5.53810 5.54251 5.66666 5.74477 49.68519 49.71340 49.71702 49.74260 49.76962 49.78384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714826 0.538364 0.542693 0.311991 0.309415 0.317905 -0.743894 0.309780 -0.739697 0.308847 0.488157 0.487838 -0.623015 0.311969 -0.623058 0.309447 -0.624793 0.318589 0.514288 1.00000 -0.0210 0.4961 -0.4014 0.6385 19.8208 -1.4166 -28.1857 -1.2366 -0.1048 1.2300 23.0813 1.8439 -24.9252 -1.2366 -0.1048 1.2300 1.8050 55.9943 6.6983 -11.1650 -106.9898 -45.4639 4.1888 4.4598 -26.2364 0.2522 -345.2516 -180.7167 -101.3000 -9.3258 -7.8348 -81.1532 -17.0401 -15.2413 -14.7808 -131.3311 -190.3314 -87.7349 115.8372 19.0015 15.9893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.181e-09 Dipole=-0.036458,0.1353354,-0.2084531 Quadrupole=16.2739731,0.9771207,-17.2510938,3.6821824,2.8413841,-4.2708202 PG=C01 [X(H13O6)] 0 -0.1385399316 0.5380763321 -0.3314490428 0 -0.8709703465 0.0328783088 0.1902739669 0 0.7563544819 0.6210493544 0.1715703447 0 4.8532099163 -0.4065496045 -0.6358904482 0 -4.2097453096 -2.7375732222 -0.482248358 0 -1.4964736827 3.4693493911 -1.0011858193 0 2.0463911023 0.6644795677 0.8917619053 0 2.3218876742 1.3687579087 1.4862581401 0 -1.9654617094 -0.6779022324 0.8773998104 0 -2.0531858453 -0.7391213523 1.8334894476 0 2.8530959949 0.1908934947 0.5838027892 0 -2.4340307665 -1.4464444911 0.4776495101 0 -3.2834253486 -2.7531386065 -0.2187580936 0 -2.968920842 -3.6523699983 -0.3597799712 0 4.2542072201 -0.6442428525 0.0797829517 0 4.638919504 -1.4081849261 0.5225852503 0 -0.9211720895 2.7988986425 -1.3856706176 0 -0.8779052296 2.970464609 -2.3330328662 0 -0.4585173114 1.4045918141 -0.7093079213 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1385,.5381,-.3314;-.871,.0329,.1903;.7564,.621,.1716;4.8532,-.4066,-.6359;-4.2097,-2.7376,-.4822;-1.4965,3.4693,-1.0012;2.0464,.6645,.8918;2.3219,1.3688,1.4863;-1.9655,-.6779,.8774;-2.0532,-.7391,1.8335;2.8531,.1909,.5838;-2.434,-1.4464,.4777;-3.2834,-2.7531,-.2188;-2.9689,-3.6524,-.3598;4.2542,-.6442,.0798;4.6389,-1.4082,.5226;-.9212,2.7989,-1.3857;-.8779,2.9705,-2.333;-.4585,1.4046,-.7093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF81 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 216 A 210 A 210 320 216 30 30 265.4639753383 19 19 19 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) -0.0108633505 0.000000 1.031443 0.000000 1.029927 1.730457 0.000000 5.089457 5.800162 4.300253 0.000000 5.227555 4.390342 6.030752 9.359190 0.000000 3.299226 3.690551 3.816203 7.448122 6.793896 0.000000 2.507219 3.066269 1.478092 3.370320 7.252662 4.899228 0.000000 3.169826 3.695740 2.176779 3.750043 7.962362 5.017942 0.961942 0.000000 2.505506 1.474877 3.097379 6.989847 3.335820 4.576978 4.230503 4.789665 0.000000 3.159757 2.166512 3.536320 7.342121 3.742619 5.104561 4.434352 4.868777 0.962055 0.000000 3.147715 3.748133 2.179746 2.417653 7.719852 5.672673 0.984833 1.576062 4.905049 5.147645 0.000000 3.140421 2.171207 3.814023 7.444812 2.396159 5.218333 4.970077 5.617955 0.984893 1.575960 5.535870 0.000000 4.553581 3.707983 5.278004 8.478521 0.963192 6.521100 6.428088 7.163564 2.691690 3.127535 6.853344 1.707016 0.000000 5.056847 4.276098 5.694043 8.473330 1.546447 7.300575 6.734605 7.524110 3.374167 3.759790 7.039666 2.419401 0.963025 0.000000 4.567627 5.170894 3.720801 0.963063 8.737071 7.152654 2.691935 3.124773 6.270694 6.547343 1.707220 6.747915 7.832782 7.836812 0.000000 5.228903 5.704908 4.394919 1.546370 9.004212 7.984690 3.339676 3.742822 6.654101 6.852035 2.397908 7.073196 8.069823 7.980863 0.963164 0.000000 2.614424 3.183864 3.159450 6.646846 6.502569 0.963486 4.306840 4.561876 4.277870 4.915489 4.992556 4.876848 6.145490 6.845772 6.386496 7.228804 0.000000 3.235662 3.872536 3.803103 6.865144 6.863546 1.550912 4.926294 5.233653 4.979984 5.701072 5.491295 5.461735 6.558683 7.219973 6.725055 7.600163 0.963744 0.000000 0.998004 1.691438 1.692867 5.612492 5.592924 2.329328 3.063618 3.542943 3.020812 3.688400 3.756592 3.666051 5.050492 5.656603 5.199054 5.950894 1.617284 2.294412 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6378,-.1346;-.8184,.1923,.3101;.904,.3528,.2653;4.5507,-1.3413,-1.259;-4.7919,-1.3755,-.704;-.5692,3.8723,.1832;2.1889,-.1271,.8162;2.6638,.2843,1.5446;-2.0316,-.4054,.8984;-2.0927,-.7218,1.8049;2.8296,-.6679,.2997;-2.7015,-.8872,.3607;-3.892,-1.6889,-.5634;-3.8306,-2.555,-.98;3.9405,-1.6281,-.5713;4.1293,-2.5571,-.4015;-.2064,3.227,-.4335;-.1588,3.6536,-1.2964;-.0981,1.6273,-.2218; 1.3947103 0.6421045 0.4799692 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289649017 -459.209289649 1 4.577445515682e+02 -1.607876707473e+03 4.254697542679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT158S Tue Jul 18 19:14:26 2023 -19.31392 -19.29327 -19.27235 -19.27223 -19.27127 -19.27126 -1.21924 -1.18068 -1.16736 -1.16511 -1.15445 -1.15173 -0.73237 -0.73049 -0.70297 -0.68875 -0.68833 -0.68226 -0.68214 -0.59301 -0.56259 -0.56042 -0.53695 -0.52027 -0.51404 -0.48516 -0.46992 -0.46941 -0.46379 -0.46367 -0.12462 -0.10485 -0.10432 -0.07712 -0.06459 -0.03169 -0.02244 -0.01806 -0.01599 -0.01326 -0.00755 -0.00205 0.02363 0.02581 0.02977 0.03741 0.04287 0.05505 0.05797 0.06409 0.07946 0.09118 0.09537 0.10384 0.10850 0.11242 0.12768 0.13855 0.14983 0.15483 0.16069 0.17186 0.17659 0.18964 0.19740 0.20566 0.24505 0.35049 0.36027 0.36286 0.36841 0.37222 0.37975 0.38163 0.38406 0.44227 0.44430 0.46405 0.48919 0.51849 0.75382 0.78089 0.78326 0.78825 0.79353 0.82183 0.83717 0.83962 0.85277 0.86511 0.86562 0.86849 0.88511 0.89379 0.91444 0.92639 0.94698 0.95298 1.09585 1.09962 1.10438 1.12015 1.12029 1.14275 1.15358 1.15400 1.19635 1.21940 1.22518 1.24812 1.26064 1.26602 1.31648 1.32403 1.34788 1.36092 1.38142 1.39813 1.40744 1.45994 1.47605 1.49042 1.53188 1.56002 1.57459 1.59513 1.60151 1.79731 1.80469 1.82933 1.84344 1.84478 1.89366 1.89786 1.90278 1.93511 1.94768 1.96694 2.14692 2.15656 2.21134 2.21888 2.22730 2.23879 2.25966 2.26291 2.33027 2.33608 2.42188 2.42387 2.42522 2.55281 2.58157 2.58890 2.62098 2.62307 2.93142 2.93283 2.93316 2.97708 2.98379 2.99812 2.99986 3.00007 3.01325 3.01451 3.12130 3.13082 3.15436 3.16668 3.17600 3.18682 3.19869 3.53008 3.55044 3.55225 3.56959 3.57980 3.60183 3.70034 3.71691 3.71853 3.72589 3.73744 3.74458 3.75946 4.78011 4.79426 4.79520 4.80749 4.82285 4.86739 5.17346 5.17595 5.21534 5.21988 5.26920 5.46473 5.48096 5.48232 5.53810 5.54251 5.66666 5.74477 49.68519 49.71340 49.71702 49.74260 49.76962 49.78384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714826 0.538364 0.542693 0.311991 0.309415 0.317905 -0.743894 0.309780 -0.739697 0.308847 0.488157 0.487838 -0.623015 0.311969 -0.623058 0.309447 -0.624793 0.318589 0.514288 1.00000 -0.0210 0.4961 -0.4014 0.6385 19.8208 -1.4166 -28.1857 -1.2366 -0.1048 1.2300 23.0813 1.8439 -24.9252 -1.2366 -0.1048 1.2300 1.8050 55.9943 6.6983 -11.1650 -106.9898 -45.4639 4.1888 4.4598 -26.2364 0.2522 -345.2516 -180.7167 -101.3000 -9.3258 -7.8348 -81.1532 -17.0401 -15.2413 -14.7808 -131.3311 -190.3314 -87.7349 115.8372 19.0015 15.9893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.181e-09 Dipole=-0.036458,0.1353354,-0.2084531 Quadrupole=16.2739731,0.9771207,-17.2510938,3.6821824,2.8413841,-4.2708202 PG=C01 [X(H13O6)] 0 -0.1385399316 0.5380763321 -0.3314490428 0 -0.8709703465 0.0328783088 0.1902739669 0 0.7563544819 0.6210493544 0.1715703447 0 4.8532099163 -0.4065496045 -0.6358904482 0 -4.2097453096 -2.7375732222 -0.482248358 0 -1.4964736827 3.4693493911 -1.0011858193 0 2.0463911023 0.6644795677 0.8917619053 0 2.3218876742 1.3687579087 1.4862581401 0 -1.9654617094 -0.6779022324 0.8773998104 0 -2.0531858453 -0.7391213523 1.8334894476 0 2.8530959949 0.1908934947 0.5838027892 0 -2.4340307665 -1.4464444911 0.4776495101 0 -3.2834253486 -2.7531386065 -0.2187580936 0 -2.968920842 -3.6523699983 -0.3597799712 0 4.2542072201 -0.6442428525 0.0797829517 0 4.638919504 -1.4081849261 0.5225852503 0 -0.9211720895 2.7988986425 -1.3856706176 0 -0.8779052296 2.970464609 -2.3330328662 0 -0.4585173114 1.4045918141 -0.7093079213 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1385,.5381,-.3314;-.871,.0329,.1903;.7564,.621,.1716;4.8532,-.4066,-.6359;-4.2097,-2.7376,-.4822;-1.4965,3.4693,-1.0012;2.0464,.6645,.8918;2.3219,1.3688,1.4863;-1.9655,-.6779,.8774;-2.0532,-.7391,1.8335;2.8531,.1909,.5838;-2.434,-1.4464,.4777;-3.2834,-2.7531,-.2188;-2.9689,-3.6524,-.3598;4.2542,-.6442,.0798;4.6389,-1.4082,.5226;-.9212,2.7989,-1.3857;-.8779,2.9705,-2.333;-.4585,1.4046,-.7093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF81 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 387 A 351 A 351 491 387 30 30 265.4639753383 19 19 19 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) -0.0108633505 0.000000 1.031443 0.000000 1.029927 1.730457 0.000000 5.089457 5.800162 4.300253 0.000000 5.227555 4.390342 6.030752 9.359190 0.000000 3.299226 3.690551 3.816203 7.448122 6.793896 0.000000 2.507219 3.066269 1.478092 3.370320 7.252662 4.899228 0.000000 3.169826 3.695740 2.176779 3.750043 7.962362 5.017942 0.961942 0.000000 2.505506 1.474877 3.097379 6.989847 3.335820 4.576978 4.230503 4.789665 0.000000 3.159757 2.166512 3.536320 7.342121 3.742619 5.104561 4.434352 4.868777 0.962055 0.000000 3.147715 3.748133 2.179746 2.417653 7.719852 5.672673 0.984833 1.576062 4.905049 5.147645 0.000000 3.140421 2.171207 3.814023 7.444812 2.396159 5.218333 4.970077 5.617955 0.984893 1.575960 5.535870 0.000000 4.553581 3.707983 5.278004 8.478521 0.963192 6.521100 6.428088 7.163564 2.691690 3.127535 6.853344 1.707016 0.000000 5.056847 4.276098 5.694043 8.473330 1.546447 7.300575 6.734605 7.524110 3.374167 3.759790 7.039666 2.419401 0.963025 0.000000 4.567627 5.170894 3.720801 0.963063 8.737071 7.152654 2.691935 3.124773 6.270694 6.547343 1.707220 6.747915 7.832782 7.836812 0.000000 5.228903 5.704908 4.394919 1.546370 9.004212 7.984690 3.339676 3.742822 6.654101 6.852035 2.397908 7.073196 8.069823 7.980863 0.963164 0.000000 2.614424 3.183864 3.159450 6.646846 6.502569 0.963486 4.306840 4.561876 4.277870 4.915489 4.992556 4.876848 6.145490 6.845772 6.386496 7.228804 0.000000 3.235662 3.872536 3.803103 6.865144 6.863546 1.550912 4.926294 5.233653 4.979984 5.701072 5.491295 5.461735 6.558683 7.219973 6.725055 7.600163 0.963744 0.000000 0.998004 1.691438 1.692867 5.612492 5.592924 2.329328 3.063618 3.542943 3.020812 3.688400 3.756592 3.666051 5.050492 5.656603 5.199054 5.950894 1.617284 2.294412 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6378,-.1346;-.8184,.1923,.3101;.904,.3528,.2653;4.5507,-1.3413,-1.259;-4.7919,-1.3755,-.704;-.5692,3.8723,.1832;2.1889,-.1271,.8162;2.6638,.2843,1.5446;-2.0316,-.4054,.8984;-2.0927,-.7218,1.8049;2.8296,-.6679,.2997;-2.7015,-.8872,.3607;-3.892,-1.6889,-.5634;-3.8306,-2.555,-.98;3.9405,-1.6281,-.5713;4.1293,-2.5571,-.4015;-.2064,3.227,-.4335;-.1588,3.6536,-1.2964;-.0981,1.6273,-.2218; 1.3947103 0.6421045 0.4799692 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= 351 RedAO= T EigKep= 4.69D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214949630998 -459.227382816392 -0.012433185394 -459.227427879426 -0.000045063034 -459.227459370459 -0.000031491033 -459.227467503911 -0.000008133452 -459.227467598998 -0.000000095086 -459.227467628306 -0.000000029308 -459.227467628776 -0.000000000470 -459.227467628786 -0.000000000010 -459.227467629 9 4.577001307219e+02 -1.607849700235e+03 4.254689898964e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT338.600S Tue Jul 18 19:15:09 2023 -19.31500 -19.29340 -19.27222 -19.27215 -19.27214 -19.27205 -1.21974 -1.17997 -1.16699 -1.16448 -1.15381 -1.15130 -0.73262 -0.73078 -0.70208 -0.68868 -0.68827 -0.68099 -0.68090 -0.59360 -0.56301 -0.56077 -0.53791 -0.52078 -0.51573 -0.48644 -0.47180 -0.47119 -0.46475 -0.46465 -0.12613 -0.10561 -0.10524 -0.07796 -0.06574 -0.03373 -0.02404 -0.01991 -0.01766 -0.01372 -0.00857 -0.00290 0.02226 0.02464 0.02918 0.03624 0.04058 0.05228 0.05541 0.06223 0.07822 0.08984 0.09247 0.09974 0.10631 0.10844 0.12293 0.13322 0.14533 0.14636 0.15589 0.16583 0.17235 0.18390 0.19111 0.20035 0.23927 0.33611 0.34369 0.34855 0.35019 0.35411 0.36393 0.36661 0.36715 0.41568 0.42078 0.43398 0.45652 0.46191 0.47545 0.49187 0.49456 0.49840 0.50031 0.51197 0.53697 0.53742 0.57432 0.58392 0.60257 0.60955 0.61558 0.62082 0.63503 0.64746 0.65485 0.66181 0.67481 0.68114 0.72119 0.73256 0.74466 0.77053 0.77987 0.80420 0.80696 0.81433 0.82689 0.83405 0.84451 0.86368 0.86692 0.87317 0.88043 0.88424 0.89954 0.90611 0.90981 0.96007 0.96669 0.97374 0.98445 0.98787 0.99791 1.01023 1.01451 1.02519 1.03400 1.03785 1.05058 1.05548 1.06415 1.06775 1.07375 1.09627 1.12770 1.14230 1.15842 1.18330 1.20597 1.22481 1.22767 1.24660 1.25833 1.27744 1.31134 1.33217 1.34356 1.35098 1.36001 1.38371 1.39604 1.41205 1.41576 1.45548 1.47161 1.49006 1.50887 1.51727 1.54818 1.58122 1.60609 1.61484 1.62407 1.76227 1.78136 1.80621 2.06643 2.08310 2.08968 2.13480 2.15773 2.55065 2.55187 2.55395 2.59585 2.59783 2.60961 2.63391 2.64393 2.66516 2.73146 2.75493 2.78378 2.86034 2.90240 2.91159 2.91326 2.96506 2.97805 3.03050 3.04000 3.07810 3.09434 3.10646 3.11123 3.11292 3.13112 3.14500 3.14946 3.16401 3.17878 3.19071 3.20442 3.20729 3.21075 3.23533 3.25194 3.27399 3.28064 3.36054 3.36354 3.37974 3.43845 3.44739 3.53793 3.55263 3.55590 3.65302 3.65730 3.70438 3.78923 3.81179 3.81243 3.82376 3.83660 3.85763 3.87338 3.87506 3.88173 3.90347 3.94836 4.01998 4.03217 4.07630 4.08117 4.09943 4.14825 4.15947 4.23579 4.25045 4.42648 4.44243 4.44439 4.49040 4.52374 4.56889 4.62757 4.64958 4.64985 4.76652 4.77449 4.77908 4.79333 4.84764 4.84878 4.86544 4.89735 4.91300 4.96722 4.97739 4.98261 5.00930 5.05695 5.06169 5.07447 5.08932 5.09372 5.09548 5.09684 5.11619 5.15556 5.16792 5.19807 5.22363 5.26917 5.30265 5.31242 5.31798 5.32413 5.33006 5.33153 5.36582 5.37660 5.39419 5.42564 5.43828 5.44250 5.44539 5.44554 5.46203 5.55323 5.55457 5.61653 5.63017 5.64051 5.64213 5.66850 5.68095 5.71380 5.74701 6.54575 6.60415 6.77261 6.80266 6.82384 6.85682 6.87892 6.88029 6.88059 6.88133 6.89782 6.94214 6.96435 14.17721 14.18822 14.18884 14.19292 14.20065 14.20791 14.21093 14.21352 14.22018 14.22554 14.25305 14.25911 14.30696 14.33838 14.34367 14.36028 14.37318 14.41811 14.51549 14.53365 14.53497 14.54894 14.55249 14.68590 14.74507 14.92573 14.92879 14.93186 14.95510 14.95540 49.78812 49.83557 49.83756 49.84912 49.89680 49.92956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.747012 0.569193 0.567567 0.253634 0.251851 0.254631 -0.654796 0.239192 -0.656030 0.239842 0.453044 0.454324 -0.497543 0.253432 -0.497553 0.251797 -0.496444 0.254994 0.505875 1.00000 -0.0257 0.5282 -0.3942 0.6595 18.7163 -2.0549 -28.1806 -1.2305 -0.1318 1.1610 22.5560 1.7848 -24.3409 -1.2305 -0.1318 1.1610 1.2406 54.7082 6.7502 -10.5805 -103.6031 -43.9316 4.2192 4.6129 -25.3828 0.0634 -377.6422 -192.3908 -101.3815 -9.5342 -8.1893 -78.9546 -16.1636 -15.2320 -15.0207 -139.0814 -192.3574 -88.4215 111.8574 18.6947 15.8622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF81 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274676 RMSD=3.347e-09 Dipole=-0.0415787,0.1473078,-0.2095332 Quadrupole=15.9138146,0.9184172,-16.8322318,3.5873735,2.7651286,-4.1964719 PG=C01 [X(H13O6)] 0 -0.1385399316 0.5380763321 -0.3314490428 0 -0.8709703465 0.0328783088 0.1902739669 0 0.7563544819 0.6210493544 0.1715703447 0 4.8532099163 -0.4065496045 -0.6358904482 0 -4.2097453096 -2.7375732222 -0.482248358 0 -1.4964736827 3.4693493911 -1.0011858193 0 2.0463911023 0.6644795677 0.8917619053 0 2.3218876742 1.3687579087 1.4862581401 0 -1.9654617094 -0.6779022324 0.8773998104 0 -2.0531858453 -0.7391213523 1.8334894476 0 2.8530959949 0.1908934947 0.5838027892 0 -2.4340307665 -1.4464444911 0.4776495101 0 -3.2834253486 -2.7531386065 -0.2187580936 0 -2.968920842 -3.6523699983 -0.3597799712 0 4.2542072201 -0.6442428525 0.0797829517 0 4.638919504 -1.4081849261 0.5225852503 0 -0.9211720895 2.7988986425 -1.3856706176 0 -0.8779052296 2.970464609 -2.3330328662 0 -0.4585173114 1.4045918141 -0.7093079213