Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 6Agua-solo CONF4 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.3727,-.4406,1.774;-.4219,.0182,1.3846;.3516,-.2908,2.7201;.1453,3.492,.1548;-1.2483,1.5742,.2138;1.6297,.4624,.2055;-.3163,-1.0499,-1.6262;-.3426,-1.4316,-2.5044;.1636,-2.7661,.3926;-.6249,-3.2054,.7158;-.1445,-1.7867,-.9983;.3333,-2.0375,1.0262;-1.6212,.7107,.4974;-1.6127,.1817,-.31;-.1777,2.8176,-.4438;.5802,2.2133,-.6055;1.6486,.8175,-.691;1.096,.194,-1.1919; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212842/Gau-1643.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212842/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF4/ #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 6Agua-solo CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 5 5 6 7 7 9 9 9 13 15 16 17 2 3 12 13 15 13 15 17 8 11 10 11 12 14 16 17 18 0.9968 0.9581 1.7638 1.6447 0.9579 0.9824 1.7677 0.9645 0.9579 0.9831 0.9587 1.7289 0.9803 0.9653 0.9827 1.7598 0.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 13 8 10 10 11 1 2 2 5 4 4 5 15 6 6 16 1 1 1 5 7 9 9 9 12 13 13 13 15 15 15 16 17 17 17 3 12 12 15 11 11 12 12 9 5 14 14 5 16 16 17 16 18 18 107.2269 103.492 124.0367 162.852 106.9622 112.5956 105.3677 97.4534 161.95 104.4206 102.3612 103.7025 117.8427 106.0069 95.4974 164.5631 103.5957 103.3948 100.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 1 7 1 7 2 11 2 11 13 9 13 9 7 2 7 2 -1 -1 -2 -2 170.7409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.9573 182.8436 182.0101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 12 12 2 3 15 15 13 13 8 8 10 11 4 5 15 15 18 1 1 1 1 1 1 5 5 5 5 7 7 9 9 15 15 16 16 16 13 13 13 13 12 12 13 13 15 15 9 9 12 12 16 16 17 17 17 5 14 5 14 9 9 2 14 4 16 10 12 1 1 17 17 6 18 6 94.0272 -159.3354 -132.0494 -25.412 26.2798 148.2572 50.197 -56.6735 -117.4546 -6.1004 -85.0894 167.0163 -97.3667 18.5983 117.5255 -3.5214 -49.445 57.362 -106.8071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 300.4411952083 18 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= 204 RedAO= T EigKep= 3.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 32 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00162 0.00327 0.00396 0.00499 0.00706 0.01226 0.01739 0.01956 0.02177 0.02687 0.03227 0.03919 0.04127 0.04463 0.05796 0.06351 0.06601 0.06865 0.07726 0.08496 0.09055 0.11568 0.12617 0.12903 0.14138 0.16236 0.16425 0.18028 0.18157 0.19178 0.20753 0.27939 0.47981 0.49242 0.50239 0.51159 0.52274 0.52541 0.54382 0.54863 0.55786 0.55890 0.56159 0.60311 0.83748 1.48460 2.44214 -1.14803394e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 1.88765 1.81661 3.38931 3.16191 1.81452 1.84812 3.47295 1.83366 1.81679 1.86054 1.81651 3.32563 1.85427 1.83695 1.85885 3.37323 1.83836 1.87717 1.81811 2.20231 2.72741 1.87351 2.15411 1.85791 1.74871 2.79547 1.85810 1.77535 1.81676 2.40918 1.87649 1.68892 2.80140 1.83952 1.80320 1.78178 2.90284 2.81330 3.20203 3.25527 1.48022 -2.93785 -2.39736 -0.53225 0.72271 2.90011 0.95661 -0.91110 -2.40325 -0.20732 -1.19221 3.11093 -2.26526 -0.00437 2.74742 0.21060 -1.09414 0.78480 -1.87894 0.00005 0.00003 0.00003 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 0.00005 0.00000 0.00003 0.00001 0.00003 -0.00005 0.00006 -0.00001 -0.00005 -0.00000 0.00000 -0.00003 0.00011 0.00012 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00005 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00064 0.00014 -0.00001 -0.00003 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00008 0.00006 -0.00002 0.00001 -0.00010 0.00001 -0.00009 0.00006 0.00023 -0.00048 -0.00004 -0.00042 -0.00012 -0.00015 0.00008 0.00010 0.00017 0.00006 0.00126 -0.00000 0.00038 -0.00016 -0.00033 -0.00001 -0.00000 0.00006 0.00011 -0.00008 -0.00001 -0.00054 -0.00039 -0.00029 -0.00014 -0.00190 -0.00179 -0.00042 -0.00066 -0.00101 0.00073 -0.00139 -0.00093 0.00258 0.00197 0.00105 -0.00079 0.00047 0.00036 0.00011 0.00004 0.00002 0.00011 -0.00014 0.00002 0.00001 0.00019 0.00001 0.00001 -0.00003 0.00001 0.00036 -0.00000 0.00000 0.00000 0.00015 0.00001 -0.00006 -0.00005 0.00026 -0.00024 -0.00001 0.00042 0.00003 0.00009 -0.00001 0.00013 0.00006 0.00000 -0.00026 0.00002 0.00012 -0.00008 0.00009 0.00002 -0.00001 0.00009 -0.00019 -0.00001 0.00007 -0.00033 -0.00028 -0.00009 -0.00003 -0.00024 -0.00018 -0.00002 -0.00013 -0.00018 -0.00022 0.00030 0.00005 -0.00021 0.00033 0.00003 0.00025 -0.00004 0.00001 -0.00005 0.00001 0.00003 -0.00053 -0.00000 0.00001 -0.00002 0.00022 -0.00000 0.00001 -0.00003 0.00001 0.00044 0.00006 -0.00002 0.00002 0.00005 0.00002 -0.00016 0.00001 0.00048 -0.00071 -0.00005 0.00000 -0.00009 -0.00007 0.00007 0.00023 0.00023 0.00006 0.00101 0.00002 0.00050 -0.00024 -0.00024 0.00001 -0.00001 0.00016 -0.00008 -0.00009 0.00006 -0.00088 -0.00066 -0.00038 -0.00017 -0.00214 -0.00197 -0.00044 -0.00079 -0.00119 0.00052 -0.00109 -0.00088 0.00237 0.00230 0.00108 -0.00054 0.00043 0.00036 0.00007 1.88766 1.81664 3.38878 3.16191 1.81453 1.84810 3.47317 1.83366 1.81680 1.86052 1.81652 3.32607 1.85433 1.83693 1.85887 3.37328 1.83837 1.87702 1.81812 2.20279 2.72670 1.87346 2.15412 1.85782 1.74865 2.79554 1.85832 1.77558 1.81682 2.41018 1.87651 1.68941 2.80116 1.83928 1.80321 1.78177 2.90299 2.81322 3.20194 3.25533 1.47934 -2.93852 -2.39774 -0.53241 0.72057 2.89814 0.95617 -0.91189 -2.40445 -0.20680 -1.19331 3.11005 -2.26289 -0.00207 2.74851 0.21006 -1.09371 0.78516 -1.87887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000032 0.001358 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.430723e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 4 5 5 6 7 7 9 9 9 13 15 16 17 2 3 12 13 15 13 15 17 8 11 10 11 12 14 16 17 18 0.9989 0.9613 1.7935 1.6732 0.9602 0.978 1.8378 0.9703 0.9614 0.9846 0.9613 1.7598 0.9812 0.9721 0.9837 1.785 0.9728 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 13 8 10 10 11 1 2 2 5 4 4 5 15 6 6 16 1 1 1 5 7 9 9 9 12 13 13 13 15 15 15 16 17 17 17 3 12 12 15 11 11 12 12 9 5 14 14 5 16 16 17 16 18 18 107.5542 104.1703 126.1829 156.2691 107.3445 123.4215 106.4503 100.1939 160.1685 106.4612 101.7203 104.0928 138.0357 107.5151 96.7679 160.5086 105.3968 103.3157 102.0886 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 1 7 1 2 11 2 13 9 13 7 2 7 -1 -1 -2 166.3204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 161.1901 183.4627 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3 3 12 12 2 3 15 15 13 13 8 8 10 11 4 5 15 15 1 1 1 1 1 1 5 5 5 5 7 7 9 9 15 15 16 16 13 13 13 13 12 12 13 13 15 15 9 9 12 12 16 16 17 17 5 14 5 14 9 9 2 14 4 16 10 12 1 1 17 17 6 18 84.8103 -168.3265 -137.3588 -30.4956 41.4084 166.1642 54.8098 -52.2019 -137.6962 -11.8783 -68.3088 178.2432 -129.7899 -0.2504 157.4158 12.0664 -62.6896 44.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0152933815 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.3727,-.4406,1.774;-.4219,.0182,1.3846;.3516,-.2908,2.72;.1453,3.492,.1548;-1.2483,1.5742,.2138;1.6297,.4624,.2055;-.3163,-1.0499,-1.6262;-.3426,-1.4316,-2.5044;.1636,-2.7661,.3926;-.6249,-3.2054,.7158;-.1445,-1.7866,-.9983;.3333,-2.0375,1.0262;-1.6212,.7107,.4974;-1.6127,.1817,-.31;-.1777,2.8176,-.4438;.5802,2.2133,-.6055;1.6486,.8176,-.691;1.096,.194,-1.1919; 0.000000 0.996767 0.000000 0.958069 1.573875 0.000000 4.258977 3.728481 4.575228 0.000000 3.020181 2.115419 3.509893 2.371451 0.000000 2.203537 2.407675 2.919558 3.374116 3.085361 0.000000 3.522401 3.196437 4.462299 4.900429 3.337690 3.070712 0.000000 4.449541 4.151251 5.392411 5.617061 4.152544 3.849796 0.957920 0.000000 2.712918 3.013199 3.402840 6.262673 4.567696 3.550750 2.692827 3.229551 0.000000 3.123927 3.298480 3.669472 6.764834 4.846134 4.335470 3.197872 3.687270 0.958719 0.000000 3.124902 3.002144 4.038534 5.410899 3.739351 3.107297 0.983111 1.560002 1.728884 2.276377 0.000000 1.763775 2.219188 2.433199 5.600914 4.025661 2.933218 2.903863 3.645406 0.980330 1.542187 2.095186 0.000000 2.632659 1.644699 3.136095 3.312695 0.982431 3.273444 3.051551 3.903168 3.909530 4.046679 3.264065 3.413515 0.000000 2.944862 2.077638 3.641831 3.776910 1.531751 3.295127 2.220296 3.005159 3.512597 3.674258 2.550184 3.239910 0.965300 0.000000 3.979607 3.352511 4.466774 0.957861 1.767678 3.038972 4.046595 4.725348 5.656311 6.149863 4.637618 5.098421 2.721893 3.004193 0.000000 3.570502 3.127860 4.169222 1.549923 2.103130 2.196628 3.534702 4.212196 5.095556 5.706180 4.084007 4.559938 2.884522 3.003917 0.982674 0.000000 3.047454 3.038784 3.813911 3.182423 3.127809 0.964496 2.867543 3.508835 4.027682 4.830317 3.176714 3.581924 3.480682 3.344444 2.719644 1.759813 0.000000 3.118100 2.995606 4.011574 3.687023 3.062137 1.519790 1.931456 2.536683 3.484633 4.261103 2.345077 3.237516 3.240952 2.848642 3.010819 2.165055 0.972154 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6561,-1.5702,.7614;.144,-1.4389,-.0835;.6205,-2.504,.9727;-3.4447,-.5099,.3166;-1.5514,-.6864,-1.1005;-.4123,.1429,1.6443;.8449,1.6092,-.7429;1.1183,2.4925,-.9935;2.7966,-.0261,.1335;3.2614,-.4784,-.5726;1.6537,1.129,-.4568;2.1513,-.6782,.4792;-.6649,-.952,-1.4302;-.2364,-.1119,-1.6362;-2.851,.0653,-.1673;-2.2609,.4727,.5046;-.8721,.9712,1.4635;-.3201,1.3911,.7822; 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0.000000 0.998901 0.000000 0.961309 1.581505 0.000000 4.628813 4.088744 4.958982 0.000000 3.073601 2.164130 3.565964 2.631309 0.000000 2.056145 2.289528 2.743144 3.646156 3.096159 0.000000 3.509771 3.170437 4.456689 4.940834 3.257822 3.068463 0.000000 4.459994 4.119486 5.408143 5.555994 4.001281 3.908700 0.961404 0.000000 2.736907 3.055070 3.464076 6.515637 4.611815 3.430266 2.706521 3.294048 0.000000 3.253523 3.523619 3.827844 7.239984 5.134444 4.296471 3.376067 3.874439 0.961257 0.000000 3.184669 3.051318 4.114405 5.581546 3.742781 3.126359 0.984557 1.567807 1.759846 2.425817 0.000000 1.793545 2.256496 2.485291 5.927090 4.085715 2.838140 2.928991 3.713091 0.981235 1.555970 2.161274 0.000000 2.653289 1.673210 3.197301 3.580946 0.977982 3.175890 2.885777 3.672877 3.906234 4.315285 3.184524 3.418905 0.000000 2.931764 2.098889 3.674982 3.922602 1.537637 3.134079 1.993439 2.719572 3.482119 3.946347 2.417036 3.218201 0.972070 0.000000 4.019408 3.402823 4.485711 0.960202 1.837805 3.085734 4.008397 4.631545 5.685662 6.399099 4.668544 5.159764 2.761287 2.995710 0.000000 3.571335 3.151481 4.125903 1.567831 2.184308 2.246695 3.574816 4.236048 5.122019 5.918642 4.168213 4.612586 2.910930 2.987573 0.983661 0.000000 2.934152 2.956191 3.664275 3.306754 3.141819 0.970332 2.892544 3.592718 3.927546 4.838930 3.207891 3.515647 3.395959 3.192381 2.732112 1.785036 0.000000 3.060302 2.962673 3.935125 3.766450 3.077716 1.524051 1.971339 2.624460 3.414824 4.321250 2.380998 3.208989 3.162342 2.695896 3.012337 2.204554 0.972816 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6855,-1.706,.3659;.1592,-1.4022,-.4269;.624,-2.6645,.4047;-3.7098,-.26,.2391;-1.5635,-.405,-1.2762;-.3107,-.3562,1.5548;.7705,1.7088,-.4408;.9536,2.6354,-.62;2.7993,.02,.1572;3.4991,-.2793,-.4299;1.6343,1.2648,-.2792;2.1973,-.7444,.2841;-.6477,-.5218,-1.5988;-.2466,.3577,-1.4962;-2.8804,.0908,-.094;-2.2913,.2422,.679;-.8075,.4724,1.6444;-.3024,1.097,1.0957; 2.2919393 1.1638647 1.1060178 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 6.53051991e-01 -6.61331464e-01 -1.29785639e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003155178 -0.000947662 -0.002854927 -0.001739393 0.001304553 0.000698982 0.000359887 0.000506609 0.003373943 0.001319490 0.003769996 0.001171942 -0.000776663 0.001498756 -0.000855739 0.000311385 -0.002293208 0.003983318 -0.000117775 0.005440061 0.002393459 -0.000565193 -0.001297224 -0.003376098 0.001503365 0.000363179 -0.002676997 -0.002186007 -0.002748268 0.001677820 0.000426681 -0.002954048 0.000456537 0.000377381 0.000973217 0.002222386 -0.000082656 -0.000531324 0.001524396 -0.000381525 -0.001977882 -0.003745023 -0.003302402 -0.000888576 -0.000361376 0.002890416 -0.000373583 -0.000487152 0.000206323 0.002705939 -0.001561530 -0.001398492 -0.002550533 -0.001583940 0.005440061 0.002058112 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.844172037957 -458.844173351499 -0.000001313541 -458.844173347414 0.000000004085 -458.844173370950 -0.000000023536 -458.844173371716 -0.000000000766 -458.844173371745 -0.000000000029 -458.844173371751 -0.000000000006 -458.844173372 7 4.573762330453e+02 -1.687278820538e+03 4.701697577594e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT6505.800S Fri Sep 30 02:15:57 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.739685 0.379591 0.302117 0.265588 0.382134 0.296553 -0.734948 0.305993 -0.642907 0.264244 0.398762 0.389052 -0.607765 0.285365 -0.666181 0.379876 -0.591587 0.333798 0.00000 -19.14191 -19.14013 -19.13808 -19.11780 -19.11565 -19.11479 -1.03941 -1.02803 -1.02198 -1.01186 -1.00384 -0.99506 -0.56789 -0.55404 -0.54480 -0.53850 -0.52414 -0.51867 -0.44520 -0.41588 -0.41503 -0.39563 -0.39028 -0.36520 -0.34112 -0.33945 -0.33061 -0.32184 -0.31005 -0.30889 -0.00300 0.02931 0.03467 0.05156 0.08012 0.09412 0.11162 0.12125 0.12412 0.12836 0.13411 0.15117 0.16582 0.17654 0.19158 0.19249 0.19957 0.20433 0.21386 0.22087 0.22620 0.22947 0.23390 0.24671 0.25223 0.25662 0.27060 0.27742 0.28813 0.30273 0.31392 0.32811 0.36574 0.40757 0.44068 0.48735 0.49521 0.51029 0.52352 0.53971 0.54834 0.55138 0.55848 0.57678 0.58556 0.60252 0.61550 0.63299 0.91166 0.91605 0.95003 0.96330 0.97212 0.98184 0.99122 1.00080 1.01862 1.02091 1.02879 1.04442 1.05066 1.06169 1.06362 1.08667 1.09657 1.12279 1.20810 1.23263 1.23622 1.26690 1.28724 1.30225 1.31763 1.33528 1.34170 1.34592 1.36508 1.38943 1.41731 1.45569 1.46214 1.47841 1.51153 1.54268 1.54817 1.58549 1.60645 1.61576 1.65403 1.68234 1.72234 1.74908 1.77607 1.78557 1.82543 1.84564 2.00656 2.01777 2.02939 2.04047 2.13314 2.16712 2.23614 2.27389 2.28517 2.30489 2.35037 2.41578 2.45587 2.46595 2.48388 2.49708 2.60954 2.65323 2.65851 2.67454 2.70795 2.76389 2.77369 2.82170 3.05968 3.06941 3.09133 3.10513 3.11551 3.12071 3.13710 3.14833 3.15700 3.16412 3.18481 3.20814 3.28723 3.30770 3.32110 3.32372 3.35340 3.38244 3.66778 3.67742 3.68601 3.71777 3.73440 3.77549 3.88595 3.90144 3.90457 3.91803 3.92736 3.93859 4.96240 4.97392 4.98147 5.00816 5.02015 5.05244 5.34662 5.36951 5.40273 5.41059 5.43831 5.45879 5.61756 5.64445 5.65094 5.66252 5.67299 5.68260 49.85480 49.87180 49.89300 49.90769 49.92118 49.97284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.734220 0.375737 0.308391 0.279492 0.353863 0.307952 -0.719065 0.309735 -0.641616 0.271742 0.381026 0.373322 -0.596071 0.303418 -0.670681 0.364923 -0.587177 0.319230 -0.00000 6.61385069e-01 -4.27110016e-01 -2.50457916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6811 -1.0856 -0.6366 2.1000 -32.1397 -29.0903 -49.1146 2.3709 -6.3821 -4.7509 4.6419 7.6913 -12.3331 2.3709 -6.3821 -4.7509 -6.0724 -0.5206 -1.3446 13.4542 -16.1726 -7.5098 5.4400 0.4083 -1.4827 0.1320 -565.7484 -178.0000 -316.5991 17.4390 -91.6471 12.8429 -25.1702 1.5707 -22.4139 -178.2952 -181.6035 -98.0342 -2.2445 -5.2401 2.3578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8441734 2.336E-9 2.213E-5 -9.3682504,4.0718517,5.2963987,4.9278235,2.7696264,2.0709683 C01 [X(H12O6)] -0.2453353 -0.6071985 0.5036893 0.000032920 -0.000045284 -0.000001729 -0.000055554 0.000029727 -0.000018001 -0.000005834 0.000026660 0.000026992 0.000000081 0.000030544 0.000002798 -0.000037070 0.000043814 0.000001682 0.000004360 -0.000011635 0.000017427 0.000012290 -0.000001575 -0.000001651 -0.000007720 -0.000008630 -0.000023001 -0.000029481 -0.000009134 0.000007003 -0.000009348 -0.000021843 0.000007603 0.000002547 0.000006800 -0.000015829 0.000053128 0.000016020 -0.000010919 0.000032552 -0.000029311 0.000027583 -0.000009248 0.000004028 -0.000009207 -0.000008678 -0.000037464 0.000003544 0.000025785 0.000003919 -0.000010138 0.000015188 0.000022950 0.000011290 -0.000015920 -0.000019584 -0.000015448 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.3611,-.4647,1.7917;-.436,.0078,1.4187;.3895,-.2846,2.7355;.1868,3.7156,-.1884;-1.2995,1.5809,.209;1.5491,.3748,.3386;-.4105,-.9837,-1.5926;-.578,-1.2827,-2.4909;.1992,-2.7787,.3391;-.3809,-3.445,.718;-.2411,-1.7834,-1.0439;.3101,-2.0849,1.0241;-1.6104,.6818,.4357;-1.4935,.1766,-.3865;-.1311,2.8441,-.4365;.6516,2.2526,-.5075;1.6399,.7666,-.5445;1.1046,.1798,-1.1061; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 6Agua-solo CONF4 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.3611,-.4647,1.7917;-.436,.0078,1.4187;.3895,-.2846,2.7355;.1868,3.7156,-.1884;-1.2995,1.5809,.209;1.5491,.3748,.3386;-.4105,-.9837,-1.5926;-.578,-1.2827,-2.4909;.1992,-2.7787,.3391;-.3809,-3.445,.718;-.2411,-1.7834,-1.0439;.3101,-2.0849,1.0241;-1.6104,.6818,.4357;-1.4935,.1766,-.3865;-.1311,2.8441,-.4365;.6516,2.2526,-.5075;1.6399,.7666,-.5445;1.1046,.1798,-1.1061; Optimization 6Agua-solo CONF4 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 4 5 5 6 7 7 9 9 9 13 15 16 17 2 3 12 13 15 13 15 17 8 11 10 11 12 14 16 17 18 0.9989 0.9613 1.7935 1.6732 0.9602 0.978 1.8378 0.9703 0.9614 0.9846 0.9613 1.7598 0.9812 0.9721 0.9837 1.785 0.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 13 8 10 10 11 1 2 2 5 4 4 5 15 6 6 16 1 1 1 5 7 9 9 9 12 13 13 13 15 15 15 16 17 17 17 3 12 12 15 11 11 12 12 9 5 14 14 5 16 16 17 16 18 18 107.5542 104.1703 126.1829 156.2691 107.3445 123.4215 106.4503 100.1939 160.1685 106.4612 101.7203 104.0928 138.0357 107.5151 96.7679 160.5086 105.3968 103.3157 102.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 1 7 1 7 2 11 2 11 13 9 13 9 7 2 7 2 -1 -1 -2 -2 166.3204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 161.1901 183.4627 186.5134 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 12 12 2 3 15 15 13 13 8 8 10 11 4 5 15 15 18 1 1 1 1 1 1 5 5 5 5 7 7 9 9 15 15 16 16 16 13 13 13 13 12 12 13 13 15 15 9 9 12 12 16 16 17 17 17 5 14 5 14 9 9 2 14 4 16 10 12 1 1 17 17 6 18 6 84.8103 -168.3265 -137.3588 -30.4956 41.4084 166.1642 54.8098 -52.2019 -137.6962 -11.8783 -68.3088 178.2432 -129.7899 -0.2504 157.4158 12.0664 -62.6896 44.9656 -107.6552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00060 0.00095 0.00158 0.00298 0.00319 0.00586 0.00665 0.01068 0.01329 0.01387 0.01474 0.01664 0.01732 0.01902 0.02107 0.02226 0.02361 0.02526 0.02581 0.02948 0.03269 0.04059 0.05303 0.06672 0.06988 0.07755 0.08127 0.09358 0.11291 0.12901 0.14089 0.14906 0.40603 0.45445 0.46075 0.46507 0.48102 0.48472 0.49358 0.50000 0.54237 0.54274 0.54302 0.54605 0.71351 0.91532 1.63185 Angle between quadratic step and forces= 83.15 degrees. 1 2 3 0.00180887 0.00002035 0.00000000 0.00000724 0.00000300 0.00000300 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 1.88765 1.81661 3.38931 3.16191 1.81452 1.84812 3.47295 1.83366 1.81679 1.86054 1.81651 3.32563 1.85427 1.83695 1.85885 3.37323 1.83836 1.87717 1.81811 2.20231 2.72741 1.87351 2.15411 1.85791 1.74871 2.79547 1.85810 1.77535 1.81676 2.40918 1.87649 1.68892 2.80140 1.83952 1.80320 1.78178 2.90284 2.81330 3.20203 3.25527 1.48022 -2.93785 -2.39736 -0.53225 0.72271 2.90011 0.95661 -0.91110 -2.40325 -0.20732 -1.19221 3.11093 -2.26526 -0.00437 2.74742 0.21060 -1.09414 0.78480 -1.87894 0.00005 0.00003 0.00003 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 0.00005 0.00000 0.00003 0.00001 0.00003 -0.00005 0.00006 -0.00001 -0.00005 -0.00000 0.00000 -0.00003 0.00011 0.00012 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00005 -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 0.00016 0.00006 0.00097 -0.00059 0.00002 -0.00002 0.00071 0.00006 0.00004 -0.00009 0.00004 0.00135 -0.00004 -0.00000 0.00001 0.00016 0.00005 -0.00016 -0.00029 0.00204 -0.00274 -0.00004 0.00055 -0.00011 0.00041 -0.00002 0.00068 0.00063 0.00002 0.00406 0.00038 0.00178 -0.00085 -0.00023 0.00004 -0.00010 0.00037 -0.00036 -0.00012 0.00006 -0.00337 -0.00293 -0.00109 -0.00065 -0.00909 -0.00798 0.00009 -0.00085 -0.00718 -0.00006 -0.00183 -0.00206 0.00926 0.01006 0.00668 0.00010 0.00056 0.00050 0.00007 0.00016 0.00006 0.00097 -0.00059 0.00002 -0.00002 0.00071 0.00006 0.00004 -0.00009 0.00004 0.00135 -0.00004 -0.00000 0.00001 0.00016 0.00005 -0.00016 -0.00029 0.00204 -0.00274 -0.00004 0.00055 -0.00011 0.00041 -0.00002 0.00068 0.00063 0.00002 0.00405 0.00037 0.00177 -0.00085 -0.00023 0.00004 -0.00010 0.00037 -0.00036 -0.00012 0.00006 -0.00337 -0.00293 -0.00109 -0.00065 -0.00909 -0.00798 0.00009 -0.00085 -0.00719 -0.00006 -0.00183 -0.00206 0.00926 0.01006 0.00668 0.00010 0.00056 0.00050 0.00006 1.88781 1.81667 3.39028 3.16131 1.81454 1.84810 3.47366 1.83373 1.81683 1.86045 1.81655 3.32698 1.85422 1.83694 1.85886 3.37339 1.83840 1.87701 1.81782 2.20435 2.72467 1.87348 2.15467 1.85780 1.74912 2.79544 1.85878 1.77598 1.81678 2.41323 1.87686 1.69069 2.80056 1.83929 1.80324 1.78168 2.90321 2.81294 3.20191 3.25533 1.47685 -2.94078 -2.39846 -0.53290 0.71362 2.89214 0.95670 -0.91195 -2.41045 -0.20737 -1.19404 3.10887 -2.25600 0.00569 2.75411 0.21070 -1.09358 0.78529 -1.87887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000032 0.007795 0.001807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.281347e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 300.9039263091 18 18 18 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) -0.0152699477 0.000000 0.998901 0.000000 0.961309 1.581505 0.000000 4.628813 4.088744 4.958982 0.000000 3.073601 2.164130 3.565964 2.631309 0.000000 2.056145 2.289528 2.743144 3.646156 3.096159 0.000000 3.509771 3.170437 4.456689 4.940834 3.257822 3.068463 0.000000 4.459994 4.119486 5.408143 5.555994 4.001281 3.908700 0.961404 0.000000 2.736907 3.055070 3.464076 6.515637 4.611815 3.430266 2.706521 3.294048 0.000000 3.253523 3.523619 3.827844 7.239984 5.134444 4.296471 3.376067 3.874439 0.961257 0.000000 3.184669 3.051318 4.114405 5.581546 3.742781 3.126359 0.984557 1.567807 1.759846 2.425817 0.000000 1.793545 2.256496 2.485291 5.927090 4.085715 2.838140 2.928991 3.713091 0.981235 1.555970 2.161274 0.000000 2.653289 1.673210 3.197301 3.580946 0.977982 3.175890 2.885777 3.672877 3.906234 4.315285 3.184524 3.418905 0.000000 2.931764 2.098889 3.674982 3.922602 1.537637 3.134079 1.993439 2.719572 3.482119 3.946347 2.417036 3.218201 0.972070 0.000000 4.019408 3.402823 4.485711 0.960202 1.837805 3.085734 4.008397 4.631545 5.685662 6.399099 4.668544 5.159764 2.761287 2.995710 0.000000 3.571335 3.151481 4.125903 1.567831 2.184308 2.246695 3.574816 4.236048 5.122019 5.918642 4.168213 4.612586 2.910930 2.987573 0.983661 0.000000 2.934152 2.956191 3.664275 3.306754 3.141819 0.970332 2.892544 3.592718 3.927546 4.838930 3.207891 3.515647 3.395959 3.192381 2.732112 1.785036 0.000000 3.060302 2.962673 3.935125 3.766450 3.077716 1.524051 1.971339 2.624460 3.414824 4.321250 2.380998 3.208989 3.162342 2.695896 3.012337 2.204554 0.972816 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6855,-1.706,.3659;.1592,-1.4022,-.4269;.624,-2.6645,.4047;-3.7098,-.26,.2391;-1.5635,-.405,-1.2762;-.3107,-.3562,1.5548;.7705,1.7088,-.4408;.9536,2.6354,-.62;2.7993,.02,.1572;3.4991,-.2793,-.4299;1.6343,1.2648,-.2792;2.1973,-.7444,.2841;-.6477,-.5218,-1.5988;-.2466,.3577,-1.4962;-2.8804,.0908,-.094;-2.2913,.2422,.679;-.8075,.4724,1.6444;-.3024,1.097,1.0957; 2.2919393 1.1638647 1.1060178 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= 204 RedAO= T EigKep= 3.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844173371755 -458.844173372 1 4.573762284136e+02 -1.687278819452e+03 4.701697613054e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929590. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.68D+01 1.36D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.53D+00 2.16D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.36D-02 1.21D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.60D-05 6.23D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.79D-08 2.24D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.61D-11 5.88D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.63D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.861 -0.287 51.619 -0.020 -1.104 47.587 64.302 0.324 62.296 -0.558 -1.752 56.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1355.500S Fri Sep 30 02:19:04 2022 -19.14191 -19.14013 -19.13808 -19.11780 -19.11565 -19.11479 -1.03941 -1.02803 -1.02198 -1.01186 -1.00384 -0.99506 -0.56789 -0.55404 -0.54480 -0.53850 -0.52414 -0.51867 -0.44520 -0.41588 -0.41503 -0.39563 -0.39028 -0.36520 -0.34112 -0.33945 -0.33061 -0.32184 -0.31005 -0.30889 -0.00300 0.02931 0.03467 0.05156 0.08012 0.09412 0.11162 0.12125 0.12412 0.12836 0.13411 0.15117 0.16582 0.17654 0.19158 0.19249 0.19957 0.20433 0.21386 0.22087 0.22620 0.22947 0.23390 0.24671 0.25223 0.25662 0.27060 0.27742 0.28813 0.30273 0.31392 0.32811 0.36574 0.40757 0.44068 0.48735 0.49521 0.51029 0.52352 0.53971 0.54834 0.55138 0.55848 0.57678 0.58556 0.60252 0.61550 0.63299 0.91166 0.91605 0.95003 0.96330 0.97212 0.98184 0.99122 1.00080 1.01862 1.02091 1.02879 1.04442 1.05066 1.06169 1.06362 1.08667 1.09657 1.12279 1.20810 1.23263 1.23622 1.26690 1.28724 1.30225 1.31763 1.33528 1.34170 1.34592 1.36508 1.38943 1.41731 1.45569 1.46214 1.47841 1.51153 1.54268 1.54817 1.58549 1.60645 1.61576 1.65403 1.68234 1.72234 1.74908 1.77607 1.78557 1.82543 1.84564 2.00656 2.01777 2.02939 2.04047 2.13314 2.16712 2.23614 2.27389 2.28517 2.30489 2.35037 2.41578 2.45587 2.46595 2.48388 2.49708 2.60954 2.65323 2.65851 2.67454 2.70795 2.76389 2.77369 2.82170 3.05968 3.06941 3.09133 3.10513 3.11551 3.12071 3.13710 3.14833 3.15700 3.16412 3.18481 3.20814 3.28723 3.30770 3.32110 3.32372 3.35340 3.38244 3.66778 3.67742 3.68601 3.71777 3.73440 3.77549 3.88595 3.90144 3.90457 3.91803 3.92736 3.93859 4.96240 4.97392 4.98147 5.00816 5.02015 5.05244 5.34662 5.36951 5.40273 5.41059 5.43831 5.45879 5.61756 5.64445 5.65094 5.66252 5.67299 5.68260 49.85480 49.87180 49.89300 49.90769 49.92118 49.97284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.734220 0.375737 0.308391 0.279492 0.353863 0.307952 -0.719065 0.309734 -0.641616 0.271742 0.381026 0.373322 -0.596072 0.303418 -0.670681 0.364923 -0.587177 0.319230 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.050092 -0.028305 0.003449 0.061209 -0.026266 0.040005 0.00000 6.61384952e-01 -4.27109919e-01 -2.50457601e-01 5.78608480e+01 -2.87499652e-01 5.16185042e+01 -2.01765239e-02 -1.10374452e+00 4.75865250e+01 -6.1060 -4.7772 -3.4007 -0.0014 -0.0013 -0.0012 50.0973 64.4838 85.1428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.0969 64.4835 85.1426 113.8473 133.2914 158.9844 168.1914 202.0288 221.5506 241.2717 248.1773 250.0114 259.6116 270.0140 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13.132873 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6811 -1.0856 -0.6366 2.1000 -32.1397 -29.0903 -49.1146 2.3709 -6.3821 -4.7509 4.6419 7.6913 -12.3331 2.3709 -6.3821 -4.7509 -6.0724 -0.5206 -1.3446 13.4542 -16.1726 -7.5098 5.4400 0.4083 -1.4827 0.1320 -565.7485 -178.0001 -316.5992 17.4390 -91.6471 12.8429 -25.1702 1.5707 -22.4139 -178.2952 -181.6035 -98.0342 -2.2445 -5.2401 2.3578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8441734 1.46E-9 2.212E-5 0.1507107 0.1650448 -458.6791286 -458.6781844 -458.7326415 -9.3682495,4.0718512,5.2963982,4.9278236,2.7696264,2.0709677 C01 [X(H12O6)] -0.245335 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-0.000001595 -0.000001655 -0.000007718 -0.000008627 -0.000022984 -0.000029483 -0.000009132 0.000007010 -0.000009346 -0.000021842 0.000007603 0.000002540 0.000006814 -0.000015849 0.000053130 0.000016012 -0.000010921 0.000032544 -0.000029307 0.000027582 -0.000009248 0.000004024 -0.000009211 -0.000008676 -0.000037460 0.000003546 0.000025787 0.000003918 -0.000010138 0.000015150 0.000022924 0.000011304 -0.000015888 -0.000019564 -0.000015427 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.3611,-.4647,1.7917;-.436,.0078,1.4187;.3895,-.2846,2.7355;.1868,3.7156,-.1884;-1.2995,1.5809,.209;1.5491,.3748,.3386;-.4105,-.9837,-1.5926;-.578,-1.2827,-2.4909;.1992,-2.7787,.3391;-.3809,-3.445,.718;-.2411,-1.7834,-1.0439;.3101,-2.0849,1.0241;-1.6104,.6818,.4357;-1.4935,.1766,-.3865;-.1311,2.8441,-.4365;.6516,2.2526,-.5075;1.6399,.7666,-.5445;1.1046,.1798,-1.1061; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.3611,-.4647,1.7917;-.436,.0078,1.4187;.3895,-.2846,2.7355;.1868,3.7156,-.1884;-1.2995,1.5809,.209;1.5491,.3748,.3386;-.4105,-.9837,-1.5926;-.578,-1.2827,-2.4909;.1992,-2.7787,.3391;-.3809,-3.445,.718;-.2411,-1.7834,-1.0439;.3101,-2.0849,1.0241;-1.6104,.6818,.4357;-1.4935,.1766,-.3865;-.1311,2.8441,-.4365;.6516,2.2526,-.5075;1.6399,.7666,-.5445;1.1046,.1798,-1.1061; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF4 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 300.9039263091 18 18 18 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) -0.0152699477 0.000000 0.998901 0.000000 0.961309 1.581505 0.000000 4.628813 4.088744 4.958982 0.000000 3.073601 2.164130 3.565964 2.631309 0.000000 2.056145 2.289528 2.743144 3.646156 3.096159 0.000000 3.509771 3.170437 4.456689 4.940834 3.257822 3.068463 0.000000 4.459994 4.119486 5.408143 5.555994 4.001281 3.908700 0.961404 0.000000 2.736907 3.055070 3.464076 6.515637 4.611815 3.430266 2.706521 3.294048 0.000000 3.253523 3.523619 3.827844 7.239984 5.134444 4.296471 3.376067 3.874439 0.961257 0.000000 3.184669 3.051318 4.114405 5.581546 3.742781 3.126359 0.984557 1.567807 1.759846 2.425817 0.000000 1.793545 2.256496 2.485291 5.927090 4.085715 2.838140 2.928991 3.713091 0.981235 1.555970 2.161274 0.000000 2.653289 1.673210 3.197301 3.580946 0.977982 3.175890 2.885777 3.672877 3.906234 4.315285 3.184524 3.418905 0.000000 2.931764 2.098889 3.674982 3.922602 1.537637 3.134079 1.993439 2.719572 3.482119 3.946347 2.417036 3.218201 0.972070 0.000000 4.019408 3.402823 4.485711 0.960202 1.837805 3.085734 4.008397 4.631545 5.685662 6.399099 4.668544 5.159764 2.761287 2.995710 0.000000 3.571335 3.151481 4.125903 1.567831 2.184308 2.246695 3.574816 4.236048 5.122019 5.918642 4.168213 4.612586 2.910930 2.987573 0.983661 0.000000 2.934152 2.956191 3.664275 3.306754 3.141819 0.970332 2.892544 3.592718 3.927546 4.838930 3.207891 3.515647 3.395959 3.192381 2.732112 1.785036 0.000000 3.060302 2.962673 3.935125 3.766450 3.077716 1.524051 1.971339 2.624460 3.414824 4.321250 2.380998 3.208989 3.162342 2.695896 3.012337 2.204554 0.972816 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6855,-1.706,.3659;.1592,-1.4022,-.4269;.624,-2.6645,.4047;-3.7098,-.26,.2391;-1.5635,-.405,-1.2762;-.3107,-.3562,1.5548;.7705,1.7088,-.4408;.9536,2.6354,-.62;2.7993,.02,.1572;3.4991,-.2793,-.4299;1.6343,1.2648,-.2792;2.1973,-.7444,.2841;-.6477,-.5218,-1.5988;-.2466,.3577,-1.4962;-2.8804,.0908,-.094;-2.2913,.2422,.679;-.8075,.4724,1.6444;-.3024,1.097,1.0957; 2.2919393 1.1638647 1.1060178 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= 204 RedAO= T EigKep= 3.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844173371748 -458.844173372 1 4.573762354144e+02 -1.687278821458e+03 4.701697563100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT44.100S Fri Sep 30 02:19:10 2022 -19.14191 -19.14013 -19.13808 -19.11780 -19.11565 -19.11479 -1.03941 -1.02803 -1.02198 -1.01186 -1.00384 -0.99506 -0.56789 -0.55404 -0.54480 -0.53850 -0.52414 -0.51867 -0.44520 -0.41588 -0.41503 -0.39563 -0.39028 -0.36520 -0.34112 -0.33945 -0.33061 -0.32184 -0.31005 -0.30889 -0.00300 0.02931 0.03467 0.05156 0.08012 0.09412 0.11162 0.12125 0.12412 0.12836 0.13411 0.15117 0.16582 0.17654 0.19158 0.19249 0.19957 0.20433 0.21386 0.22087 0.22620 0.22947 0.23390 0.24671 0.25223 0.25662 0.27060 0.27742 0.28813 0.30273 0.31392 0.32811 0.36574 0.40757 0.44068 0.48735 0.49521 0.51029 0.52352 0.53971 0.54834 0.55138 0.55848 0.57678 0.58556 0.60252 0.61550 0.63299 0.91166 0.91605 0.95003 0.96330 0.97212 0.98184 0.99122 1.00080 1.01862 1.02091 1.02879 1.04442 1.05066 1.06169 1.06362 1.08667 1.09657 1.12279 1.20810 1.23263 1.23622 1.26690 1.28724 1.30225 1.31763 1.33528 1.34170 1.34592 1.36508 1.38943 1.41731 1.45569 1.46214 1.47841 1.51153 1.54268 1.54817 1.58549 1.60645 1.61576 1.65403 1.68234 1.72234 1.74908 1.77607 1.78557 1.82543 1.84564 2.00656 2.01777 2.02939 2.04047 2.13314 2.16712 2.23614 2.27389 2.28517 2.30489 2.35037 2.41578 2.45587 2.46595 2.48388 2.49708 2.60954 2.65323 2.65851 2.67454 2.70795 2.76389 2.77369 2.82170 3.05968 3.06941 3.09133 3.10513 3.11551 3.12071 3.13710 3.14833 3.15700 3.16412 3.18481 3.20814 3.28723 3.30770 3.32110 3.32372 3.35340 3.38244 3.66778 3.67742 3.68601 3.71777 3.73440 3.77549 3.88595 3.90144 3.90457 3.91803 3.92736 3.93859 4.96240 4.97392 4.98147 5.00816 5.02015 5.05244 5.34662 5.36951 5.40273 5.41059 5.43831 5.45879 5.61756 5.64445 5.65094 5.66252 5.67299 5.68260 49.85480 49.87180 49.89300 49.90769 49.92118 49.97284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.734220 0.375737 0.308391 0.279492 0.353863 0.307952 -0.719065 0.309735 -0.641616 0.271742 0.381026 0.373322 -0.596071 0.303418 -0.670681 0.364923 -0.587177 0.319230 0.00000 1.6811 -1.0856 -0.6366 2.1000 -32.1396 -29.0903 -49.1146 2.3709 -6.3821 -4.7509 4.6419 7.6913 -12.3331 2.3709 -6.3821 -4.7509 -6.0724 -0.5206 -1.3446 13.4542 -16.1726 -7.5098 5.4400 0.4083 -1.4827 0.1320 -565.7484 -178.0000 -316.5991 17.4390 -91.6471 12.8429 -25.1702 1.5707 -22.4139 -178.2952 -181.6035 -98.0342 -2.2445 -5.2401 2.3578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8441734 RMSD=2.162e-09 Dipole=-0.2453354,-0.6071986,0.5036894 Quadrupole=-9.368251,4.0718521,5.296399,4.9278232,2.7696265,2.0709688 PG=C01 [X(H12O6)] 0 0.3611132035 -0.4647170458 1.7917014834 0 -0.4359788148 0.0078209262 1.4186656294 0 0.3895475276 -0.2845539003 2.7355487135 0 0.1867885905 3.7155600524 -0.1883999012 0 -1.2994971573 1.5808950627 0.2090236085 0 1.5491385828 0.3747896197 0.3385813686 0 -0.4105461156 -0.9837146133 -1.5926269728 0 -0.5780167199 -1.2827139982 -2.4908756118 0 0.1991852286 -2.7786768254 0.3391069482 0 -0.380872113 -3.4449950373 0.7180108875 0 -0.2411463317 -1.7834127838 -1.0438660092 0 0.3101180062 -2.0848815536 1.0240625544 0 -1.6103860023 0.6817828964 0.4357244947 0 -1.49346664 0.1765897522 -0.3864857437 0 -0.1311388825 2.8441431871 -0.436476001 0 0.651561171 2.2525967883 -0.507489054 0 1.6399332158 0.7666260596 -0.5444618038 0 1.1046091237 0.1798035652 -1.1061004098 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.3611,-.4647,1.7917;-.436,.0078,1.4187;.3895,-.2846,2.7355;.1868,3.7156,-.1884;-1.2995,1.5809,.209;1.5491,.3748,.3386;-.4105,-.9837,-1.5926;-.578,-1.2827,-2.4909;.1992,-2.7787,.3391;-.3809,-3.445,.718;-.2411,-1.7834,-1.0439;.3101,-2.0849,1.0241;-1.6104,.6818,.4357;-1.4935,.1766,-.3865;-.1311,2.8441,-.4365;.6516,2.2526,-.5075;1.6399,.7666,-.5445;1.1046,.1798,-1.1061; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF4 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 300.9039263091 18 18 18 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) -0.0152699477 0.000000 0.998901 0.000000 0.961309 1.581505 0.000000 4.628813 4.088744 4.958982 0.000000 3.073601 2.164130 3.565964 2.631309 0.000000 2.056145 2.289528 2.743144 3.646156 3.096159 0.000000 3.509771 3.170437 4.456689 4.940834 3.257822 3.068463 0.000000 4.459994 4.119486 5.408143 5.555994 4.001281 3.908700 0.961404 0.000000 2.736907 3.055070 3.464076 6.515637 4.611815 3.430266 2.706521 3.294048 0.000000 3.253523 3.523619 3.827844 7.239984 5.134444 4.296471 3.376067 3.874439 0.961257 0.000000 3.184669 3.051318 4.114405 5.581546 3.742781 3.126359 0.984557 1.567807 1.759846 2.425817 0.000000 1.793545 2.256496 2.485291 5.927090 4.085715 2.838140 2.928991 3.713091 0.981235 1.555970 2.161274 0.000000 2.653289 1.673210 3.197301 3.580946 0.977982 3.175890 2.885777 3.672877 3.906234 4.315285 3.184524 3.418905 0.000000 2.931764 2.098889 3.674982 3.922602 1.537637 3.134079 1.993439 2.719572 3.482119 3.946347 2.417036 3.218201 0.972070 0.000000 4.019408 3.402823 4.485711 0.960202 1.837805 3.085734 4.008397 4.631545 5.685662 6.399099 4.668544 5.159764 2.761287 2.995710 0.000000 3.571335 3.151481 4.125903 1.567831 2.184308 2.246695 3.574816 4.236048 5.122019 5.918642 4.168213 4.612586 2.910930 2.987573 0.983661 0.000000 2.934152 2.956191 3.664275 3.306754 3.141819 0.970332 2.892544 3.592718 3.927546 4.838930 3.207891 3.515647 3.395959 3.192381 2.732112 1.785036 0.000000 3.060302 2.962673 3.935125 3.766450 3.077716 1.524051 1.971339 2.624460 3.414824 4.321250 2.380998 3.208989 3.162342 2.695896 3.012337 2.204554 0.972816 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6855,-1.706,.3659;.1592,-1.4022,-.4269;.624,-2.6645,.4047;-3.7098,-.26,.2391;-1.5635,-.405,-1.2762;-.3107,-.3562,1.5548;.7705,1.7088,-.4408;.9536,2.6354,-.62;2.7993,.02,.1572;3.4991,-.2793,-.4299;1.6343,1.2648,-.2792;2.1973,-.7444,.2841;-.6477,-.5218,-1.5988;-.2466,.3577,-1.4962;-2.8804,.0908,-.094;-2.2913,.2422,.679;-.8075,.4724,1.6444;-.3024,1.097,1.0957; 2.2919393 1.1638647 1.1060178 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= 204 RedAO= T EigKep= 3.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844173371748 -458.844173372 1 4.573762354144e+02 -1.687278821458e+03 4.701697563100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.4803 165.75 0.0497 0.000 30 31 0.69711 -458.569276473 2 Singlet-A 7.5485 164.25 0.0104 0.000 28 31 -0.13806 29 31 0.67324 29 33 -0.12933 3 Singlet-A 7.8213 158.52 0.0892 0.000 27 31 -0.22345 28 31 0.61159 28 33 -0.11092 29 33 -0.16000 4 Singlet-A 7.8739 157.46 0.0203 0.000 26 31 -0.10558 27 31 0.62970 28 31 0.20703 5 Singlet-A 8.0733 153.57 0.0197 0.000 25 32 0.14042 26 31 0.63890 27 32 -0.17133 6 Singlet-A 8.1359 152.39 0.0795 0.000 25 31 0.64648 26 32 0.17381 27 33 0.11583 7 Singlet-A 8.3073 149.25 0.0173 0.000 28 31 0.19886 28 33 0.17364 28 34 -0.13719 29 31 0.18150 29 32 0.19979 29 33 0.50216 29 34 -0.25375 8 Singlet-A 8.4119 147.39 0.0086 0.000 29 32 0.12825 30 32 0.68817 9 Singlet-A 8.5094 145.70 0.0065 0.000 28 32 -0.22593 29 32 0.59912 29 33 -0.18992 30 32 -0.11579 30 33 -0.13042 10 Singlet-A 8.5634 144.78 0.0393 0.000 29 32 0.14915 30 33 0.66688 30 34 -0.11064 11 Singlet-A 8.7861 141.11 0.0088 0.000 28 32 0.45150 28 33 0.37558 29 32 0.11404 29 33 -0.30145 12 Singlet-A 8.8298 140.42 0.0071 0.000 24 31 0.24182 26 31 0.10952 27 32 0.23750 27 33 -0.15085 28 32 -0.31739 28 33 0.39322 29 32 -0.17478 29 33 -0.13049 13 Singlet-A 8.8786 139.64 0.0009 0.000 25 32 -0.14984 26 31 0.19357 26 32 -0.12670 26 34 0.10275 27 32 0.55336 28 32 0.22892 28 33 -0.13544 14 Singlet-A 8.9097 139.16 0.0071 0.000 24 31 0.36652 25 31 0.15915 26 32 -0.20434 27 32 -0.11953 27 33 -0.35219 27 34 -0.20861 28 32 0.14600 28 33 -0.14896 28 34 0.11912 30 34 0.14093 15 Singlet-A 8.9845 138.00 0.0065 0.000 24 31 0.37981 25 31 -0.15998 26 32 0.45232 27 34 0.14638 28 32 0.22443 16 Singlet-A 9.0098 137.61 0.0020 0.000 24 31 0.33656 25 33 0.19089 25 34 0.17936 26 32 -0.33094 27 31 -0.15218 27 33 0.36931 27 34 0.14723 17 Singlet-A 9.1060 136.16 0.0014 0.000 26 32 0.10478 30 33 0.10056 30 34 0.66274 18 Singlet-A 9.1442 135.59 0.0194 0.000 25 32 0.48975 27 32 0.21540 28 33 -0.13102 28 34 0.10654 29 33 -0.10630 29 34 -0.37038 19 Singlet-A 9.1698 135.21 0.0055 0.000 25 32 0.37904 27 32 0.11402 28 33 0.17910 29 33 0.16788 29 34 0.48961 20 Singlet-A 9.3661 132.38 0.0055 0.000 25 32 0.11521 25 33 0.52702 25 34 0.12506 26 33 0.15607 27 33 -0.32862 27 34 0.12851 28 34 -0.11803 PT1366.300S Fri Sep 30 02:22:17 2022 -19.14191 -19.14013 -19.13808 -19.11780 -19.11565 -19.11479 -1.03941 -1.02803 -1.02198 -1.01186 -1.00384 -0.99506 -0.56789 -0.55404 -0.54480 -0.53850 -0.52414 -0.51867 -0.44520 -0.41588 -0.41503 -0.39563 -0.39028 -0.36520 -0.34112 -0.33945 -0.33061 -0.32184 -0.31005 -0.30889 -0.00300 0.02931 0.03467 0.05156 0.08012 0.09412 0.11162 0.12125 0.12412 0.12836 0.13411 0.15117 0.16582 0.17654 0.19158 0.19249 0.19957 0.20433 0.21386 0.22087 0.22620 0.22947 0.23390 0.24671 0.25223 0.25662 0.27060 0.27742 0.28813 0.30273 0.31392 0.32811 0.36574 0.40757 0.44068 0.48735 0.49521 0.51029 0.52352 0.53971 0.54834 0.55138 0.55848 0.57678 0.58556 0.60252 0.61550 0.63299 0.91166 0.91605 0.95003 0.96330 0.97212 0.98184 0.99122 1.00080 1.01862 1.02091 1.02879 1.04442 1.05066 1.06169 1.06362 1.08667 1.09657 1.12279 1.20810 1.23263 1.23622 1.26690 1.28724 1.30225 1.31763 1.33528 1.34170 1.34592 1.36508 1.38943 1.41731 1.45569 1.46214 1.47841 1.51153 1.54268 1.54817 1.58549 1.60645 1.61576 1.65403 1.68234 1.72234 1.74908 1.77607 1.78557 1.82543 1.84564 2.00656 2.01777 2.02939 2.04047 2.13314 2.16712 2.23614 2.27389 2.28517 2.30489 2.35037 2.41578 2.45587 2.46595 2.48388 2.49708 2.60954 2.65323 2.65851 2.67454 2.70795 2.76389 2.77369 2.82170 3.05968 3.06941 3.09133 3.10513 3.11551 3.12071 3.13710 3.14833 3.15700 3.16412 3.18481 3.20814 3.28723 3.30770 3.32110 3.32372 3.35340 3.38244 3.66778 3.67742 3.68601 3.71777 3.73440 3.77549 3.88595 3.90144 3.90457 3.91803 3.92736 3.93859 4.96240 4.97392 4.98147 5.00816 5.02015 5.05244 5.34662 5.36951 5.40273 5.41059 5.43831 5.45879 5.61756 5.64445 5.65094 5.66252 5.67299 5.68260 49.85480 49.87180 49.89300 49.90769 49.92118 49.97284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.734220 0.375737 0.308391 0.279492 0.353863 0.307952 -0.719065 0.309735 -0.641616 0.271742 0.381026 0.373322 -0.596071 0.303418 -0.670681 0.364923 -0.587177 0.319230 -0.00000 1.6811 -1.0856 -0.6366 2.1000 -32.1396 -29.0903 -49.1146 2.3709 -6.3821 -4.7509 4.6419 7.6913 -12.3331 2.3709 -6.3821 -4.7509 -6.0724 -0.5206 -1.3446 13.4542 -16.1726 -7.5098 5.4400 0.4083 -1.4827 0.1320 -565.7484 -178.0000 -316.5991 17.4390 -91.6471 12.8429 -25.1702 1.5707 -22.4139 -178.2952 -181.6035 -98.0342 -2.2445 -5.2401 2.3578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8441734 RMSD=2.163e-09 PG=C01 [X(H12O6)] 0 0.3611132035 -0.4647170458 1.7917014834 0 -0.4359788148 0.0078209262 1.4186656294 0 0.3895475276 -0.2845539003 2.7355487135 0 0.1867885905 3.7155600524 -0.1883999012 0 -1.2994971573 1.5808950627 0.2090236085 0 1.5491385828 0.3747896197 0.3385813686 0 -0.4105461156 -0.9837146133 -1.5926269728 0 -0.5780167199 -1.2827139982 -2.4908756118 0 0.1991852286 -2.7786768254 0.3391069482 0 -0.380872113 -3.4449950373 0.7180108875 0 -0.2411463317 -1.7834127838 -1.0438660092 0 0.3101180062 -2.0848815536 1.0240625544 0 -1.6103860023 0.6817828964 0.4357244947 0 -1.49346664 0.1765897522 -0.3864857437 0 -0.1311388825 2.8441431871 -0.436476001 0 0.651561171 2.2525967883 -0.507489054 0 1.6399332158 0.7666260596 -0.5444618038 0 1.1046091237 0.1798035652 -1.1061004098 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.3611,-.4647,1.7917;-.436,.0078,1.4187;.3895,-.2846,2.7355;.1868,3.7156,-.1884;-1.2995,1.5809,.209;1.5491,.3748,.3386;-.4105,-.9837,-1.5926;-.578,-1.2827,-2.4909;.1992,-2.7787,.3391;-.3809,-3.445,.718;-.2411,-1.7834,-1.0439;.3101,-2.0849,1.0241;-1.6104,.6818,.4357;-1.4935,.1766,-.3865;-.1311,2.8441,-.4365;.6516,2.2526,-.5075;1.6399,.7666,-.5445;1.1046,.1798,-1.1061; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF4 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 300.9039263091 18 18 18 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) -0.0152699477 0.000000 0.998901 0.000000 0.961309 1.581505 0.000000 4.628813 4.088744 4.958982 0.000000 3.073601 2.164130 3.565964 2.631309 0.000000 2.056145 2.289528 2.743144 3.646156 3.096159 0.000000 3.509771 3.170437 4.456689 4.940834 3.257822 3.068463 0.000000 4.459994 4.119486 5.408143 5.555994 4.001281 3.908700 0.961404 0.000000 2.736907 3.055070 3.464076 6.515637 4.611815 3.430266 2.706521 3.294048 0.000000 3.253523 3.523619 3.827844 7.239984 5.134444 4.296471 3.376067 3.874439 0.961257 0.000000 3.184669 3.051318 4.114405 5.581546 3.742781 3.126359 0.984557 1.567807 1.759846 2.425817 0.000000 1.793545 2.256496 2.485291 5.927090 4.085715 2.838140 2.928991 3.713091 0.981235 1.555970 2.161274 0.000000 2.653289 1.673210 3.197301 3.580946 0.977982 3.175890 2.885777 3.672877 3.906234 4.315285 3.184524 3.418905 0.000000 2.931764 2.098889 3.674982 3.922602 1.537637 3.134079 1.993439 2.719572 3.482119 3.946347 2.417036 3.218201 0.972070 0.000000 4.019408 3.402823 4.485711 0.960202 1.837805 3.085734 4.008397 4.631545 5.685662 6.399099 4.668544 5.159764 2.761287 2.995710 0.000000 3.571335 3.151481 4.125903 1.567831 2.184308 2.246695 3.574816 4.236048 5.122019 5.918642 4.168213 4.612586 2.910930 2.987573 0.983661 0.000000 2.934152 2.956191 3.664275 3.306754 3.141819 0.970332 2.892544 3.592718 3.927546 4.838930 3.207891 3.515647 3.395959 3.192381 2.732112 1.785036 0.000000 3.060302 2.962673 3.935125 3.766450 3.077716 1.524051 1.971339 2.624460 3.414824 4.321250 2.380998 3.208989 3.162342 2.695896 3.012337 2.204554 0.972816 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6855,-1.706,.3659;.1592,-1.4022,-.4269;.624,-2.6645,.4047;-3.7098,-.26,.2391;-1.5635,-.405,-1.2762;-.3107,-.3562,1.5548;.7705,1.7088,-.4408;.9536,2.6354,-.62;2.7993,.02,.1572;3.4991,-.2793,-.4299;1.6343,1.2648,-.2792;2.1973,-.7444,.2841;-.6477,-.5218,-1.5988;-.2466,.3577,-1.4962;-2.8804,.0908,-.094;-2.2913,.2422,.679;-.8075,.4724,1.6444;-.3024,1.097,1.0957; 2.2919393 1.1638647 1.1060178 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= 342 RedAO= T EigKep= 2.05D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.849041152871 -458.863139064794 -0.014097911923 -458.863239808275 -0.000100743481 -458.863294580285 -0.000054772010 -458.863306533919 -0.000011953634 -458.863306732565 -0.000000198646 -458.863306768035 -0.000000035470 -458.863306772358 -0.000000004323 -458.863306772392 -0.000000000033 -458.863306772 9 4.573230580438e+02 -1.687342986170e+03 4.702679649927e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT441.600S Fri Sep 30 02:23:13 2022 -19.14031 -19.13801 -19.13708 -19.11700 -19.11518 -19.11447 -1.03683 -1.02522 -1.01960 -1.00957 -1.00193 -0.99296 -0.56518 -0.55104 -0.54229 -0.53614 -0.52238 -0.51684 -0.44444 -0.41515 -0.41434 -0.39562 -0.39021 -0.36546 -0.34019 -0.33820 -0.33000 -0.32149 -0.31003 -0.30902 -0.00334 0.02842 0.03386 0.05093 0.07880 0.09327 0.11185 0.12044 0.12398 0.12871 0.13361 0.15104 0.16463 0.17505 0.18883 0.19074 0.19582 0.20225 0.21024 0.21606 0.22258 0.22669 0.23030 0.24410 0.25032 0.25307 0.26904 0.27411 0.28466 0.29594 0.30774 0.32244 0.34963 0.39751 0.42630 0.46381 0.47537 0.47950 0.49981 0.50355 0.51158 0.51778 0.52354 0.53296 0.54296 0.56344 0.56809 0.58464 0.59282 0.60909 0.61685 0.62271 0.69079 0.70204 0.70691 0.71405 0.73354 0.74358 0.77569 0.78272 0.79424 0.80731 0.81622 0.82486 0.84199 0.85603 0.86139 0.87962 0.88347 0.89750 0.91087 0.91213 0.93481 0.94479 0.95349 0.97351 0.98594 0.99787 1.00005 1.01437 1.02819 1.03369 1.04500 1.05453 1.07118 1.08204 1.08787 1.09518 1.12080 1.14323 1.15015 1.16259 1.17683 1.19025 1.19960 1.20362 1.22003 1.22770 1.26421 1.27697 1.29110 1.30307 1.31209 1.32554 1.34329 1.35292 1.36786 1.38522 1.41052 1.43523 1.45599 1.48236 1.49614 1.50559 1.53219 1.54301 1.55103 1.56507 1.58181 1.61495 1.64555 1.65846 1.70908 1.76155 1.77996 1.81215 1.85742 1.91510 1.94376 1.94706 1.97624 2.01122 2.04736 2.12305 2.12585 2.18685 2.23550 2.28709 2.65134 2.68004 2.70998 2.71503 2.73876 2.75301 2.80176 2.83550 2.84632 2.87764 2.90991 2.99132 3.07487 3.08762 3.13839 3.15151 3.17391 3.20380 3.23554 3.26015 3.26248 3.29066 3.31070 3.34190 3.35957 3.36958 3.37816 3.39570 3.41229 3.41933 3.42975 3.45388 3.45878 3.46679 3.47872 3.48225 3.48504 3.52269 3.52563 3.55351 3.58237 3.59448 3.76146 3.79615 3.82974 3.83957 3.87294 3.94725 4.00327 4.01908 4.02088 4.04381 4.08754 4.12465 4.13465 4.15420 4.15764 4.20685 4.25860 4.27234 4.31266 4.31594 4.36502 4.38670 4.39730 4.40298 4.62346 4.62534 4.64226 4.64564 4.69438 4.73072 4.79176 4.81565 4.82638 4.85538 4.87548 4.88532 5.03421 5.04329 5.05408 5.07639 5.08901 5.11180 5.14342 5.15909 5.17027 5.18519 5.21415 5.23221 5.24966 5.26760 5.27123 5.28444 5.30295 5.31303 5.32829 5.33495 5.34758 5.36044 5.38539 5.39648 5.41722 5.42578 5.45823 5.46355 5.47807 5.48618 5.49538 5.53547 5.54457 5.58070 5.59131 5.60564 5.61175 5.61486 5.65539 5.72258 5.74043 5.74899 5.76090 5.77218 5.78247 5.80479 5.82158 5.86773 6.90297 6.94448 6.95582 6.97428 7.00725 7.01456 7.03274 7.04351 7.06197 7.07512 7.08531 7.13692 14.33637 14.34383 14.34560 14.35448 14.37020 14.38752 14.39396 14.40682 14.41238 14.42528 14.43555 14.43889 14.44573 14.45321 14.46670 14.47221 14.49336 14.50978 14.65348 14.66319 14.67415 14.68445 14.69846 14.70325 15.03287 15.05163 15.06058 15.07910 15.09343 15.10626 49.99105 50.00066 50.00591 50.02831 50.04085 50.07253 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.702954 0.439419 0.259810 0.231624 0.344450 0.279926 -0.643759 0.259814 -0.651616 0.229878 0.405770 0.403074 -0.597654 0.273394 -0.661190 0.408496 -0.576872 0.298389 -0.00000 1.6103 -0.9950 -0.6015 1.9862 -32.0842 -29.2046 -48.2896 2.2767 -5.9317 -4.5281 4.4419 7.3215 -11.7635 2.2767 -5.9317 -4.5281 -5.6503 -0.3776 -1.1322 12.8864 -15.1129 -7.4510 4.9675 0.1668 -1.4496 0.0671 -565.3358 -179.7631 -310.9701 18.3143 -86.3378 12.2322 -24.8846 0.8870 -20.5290 -178.5434 -180.1038 -97.0237 -1.8120 -4.7095 2.0709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8633068 RMSD=9.999e-09 Dipole=-0.2315572,-0.5837859,0.464984 Quadrupole=-8.9322248,3.8934848,5.03874,4.5849004,2.6535233,1.9829504 PG=C01 [X(H12O6)] 0 0.3611132035 -0.4647170458 1.7917014834 0 -0.4359788148 0.0078209262 1.4186656294 0 0.3895475276 -0.2845539003 2.7355487135 0 0.1867885905 3.7155600524 -0.1883999012 0 -1.2994971573 1.5808950627 0.2090236085 0 1.5491385828 0.3747896197 0.3385813686 0 -0.4105461156 -0.9837146133 -1.5926269728 0 -0.5780167199 -1.2827139982 -2.4908756118 0 0.1991852286 -2.7786768254 0.3391069482 0 -0.380872113 -3.4449950373 0.7180108875 0 -0.2411463317 -1.7834127838 -1.0438660092 0 0.3101180062 -2.0848815536 1.0240625544 0 -1.6103860023 0.6817828964 0.4357244947 0 -1.49346664 0.1765897522 -0.3864857437 0 -0.1311388825 2.8441431871 -0.436476001 0 0.651561171 2.2525967883 -0.507489054 0 1.6399332158 0.7666260596 -0.5444618038 0 1.1046091237 0.1798035652 -1.1061004098