Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF5 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2411,.4787,-.7846;1.6528,1.13,-1.2084;1.8132,-.3778,-.9854;-.5993,2.2972,-.0939;-3.2832,.0821,.4473;.1974,-2.0178,-.5391;1.4319,.8989,1.7304;2.0779,1.4594,2.1724;-.802,-2.2754,.7836;-.2752,-2.01,1.569;1.7958,.7286,.8228;-1.4297,-1.5397,.6469;-2.3699,-.0543,.177;-1.875,.7493,.4722;-.9048,2.119,.8146;-.1151,1.7378,1.2458;.7196,-1.7648,-1.3448;1.0244,-2.5893,-1.7364;.1536,2.1083,-1.7868;-.382,1.3479,-2.1164;.1505,2.7613,-2.4935;.6941,-1.4284,2.9251;1.0193,-.5883,2.536;1.4693,-1.9956,2.9707;-1.2764,-.1058,-2.4334;-1.8278,-.0846,-1.63;-.5806,-.7514,-2.2058; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211477/Gau-16420.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211477/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF5 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 17 17 19 19 20 22 22 25 25 2 3 11 19 17 15 19 13 9 17 8 11 16 23 10 12 22 13 14 26 15 16 18 27 20 21 25 23 24 26 27 0.9747 0.9783 1.6865 1.8813 1.8025 0.9749 1.8624 0.9622 1.6777 0.9928 0.9627 0.9926 1.8253 1.741 0.9822 0.9767 1.7655 1.8197 0.9888 1.8868 1.7131 0.9772 0.9623 1.8598 0.9867 0.9623 1.736 0.9813 0.9616 0.9746 0.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 15 8 8 8 11 11 16 6 6 10 5 5 5 12 12 14 4 4 14 3 3 3 6 6 18 2 2 2 4 4 20 10 10 23 20 20 26 13 1 1 1 2 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 11 11 19 19 11 16 23 16 23 23 10 12 12 12 14 26 14 26 26 14 16 16 6 18 27 18 27 27 4 20 21 20 21 21 23 24 24 26 27 27 25 103.4044 98.9783 102.1149 164.1972 162.7878 105.8841 115.0265 116.3554 98.4401 111.3116 108.3355 105.633 99.0235 104.6536 122.2509 106.0279 122.9582 109.1244 94.9184 98.9217 97.895 103.2524 103.5309 110.6931 123.2432 95.5768 106.1712 98.4474 119.9946 95.4765 97.7328 125.5388 99.349 126.6918 106.0095 99.1727 106.5398 104.8663 97.0533 98.2836 103.0369 162.2345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 9 1 9 13 7 19 7 17 1 9 9 1 9 13 7 19 7 17 3 6 10 11 12 14 16 20 23 27 3 6 10 11 12 14 16 20 23 27 17 17 22 7 13 15 15 25 22 25 17 17 22 7 13 15 15 25 22 25 14 4 1 4 1 3 2 3 5 2 14 4 1 4 1 3 2 3 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.3679 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 173.7297 176.574 173.9312 170.1522 174.3426 169.4853 173.3933 173.5446 171.9663 175.6181 183.4894 178.1047 177.8822 176.2015 176.1046 176.3692 172.9892 178.5733 192.9131 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 11 2 2 2 3 3 3 2 2 2 11 11 11 1 1 1 19 19 15 15 15 8 8 11 11 23 23 8 8 11 11 16 16 6 6 6 10 10 10 10 10 10 12 12 12 6 6 12 12 5 5 12 12 26 26 5 12 14 3 3 6 6 18 18 2 2 4 4 21 21 20 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 25 25 2 2 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 15 15 19 19 19 15 15 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 26 26 26 25 25 25 25 25 25 25 25 25 25 25 25 26 26 19 19 8 16 23 8 16 23 6 18 27 6 18 27 4 20 21 14 16 2 20 21 4 14 4 14 4 14 10 24 10 24 10 24 5 14 26 5 14 26 3 18 27 3 18 27 23 24 23 24 4 16 4 16 4 16 25 25 25 20 26 20 26 20 26 26 27 26 27 26 27 13 13 47.3589 -57.4787 -100.8361 17.5022 129.3302 153.9171 -87.7446 24.0834 -100.1696 130.4015 -0.4651 0.2231 -129.2058 99.9276 49.702 -50.5343 -166.5769 -55.7227 50.259 -40.8022 57.9855 176.1013 93.5502 -166.9481 -17.0143 82.4874 -131.4888 -31.9871 -173.309 -63.9961 -50.6103 58.7025 55.3019 164.6147 156.2539 -77.88 22.1104 -96.8595 29.0067 128.997 -29.5871 108.8279 -127.0631 77.7377 -143.8473 -19.7383 45.4419 -62.798 -57.5224 -165.7623 -122.2758 132.6784 102.0538 -2.9921 5.2483 -99.7975 172.0937 -53.949 56.3163 -1.6738 -99.0902 109.4437 12.0273 -136.6716 125.912 101.782 -1.9228 5.927 -97.7779 -127.1342 129.161 -58.7267 41.5068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 616.0113136178 27 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= 306 RedAO= T EigKep= 2.36D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00223 0.00250 0.00376 0.00467 0.00504 0.00625 0.00731 0.00884 0.01029 0.01126 0.01409 0.01610 0.01856 0.02124 0.02253 0.02935 0.03163 0.03336 0.03430 0.03637 0.03742 0.03880 0.04205 0.04303 0.04427 0.04652 0.04839 0.04870 0.05110 0.05251 0.05347 0.05435 0.05585 0.05664 0.05821 0.06092 0.06223 0.06370 0.06596 0.06710 0.06750 0.06819 0.06857 0.07077 0.07214 0.07509 0.07559 0.07880 0.08129 0.08448 0.09260 0.09541 0.10540 0.10815 0.12281 0.13735 0.39271 0.40587 0.41717 0.45256 0.47234 0.47834 0.48536 0.49073 0.49277 0.49997 0.50887 0.51277 0.53059 0.54930 0.54994 0.55006 0.55125 0.57696 -7.82418386e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1.84818 1.85226 3.27204 3.50749 3.42721 1.84895 3.48516 1.82330 3.26440 1.87232 1.82414 1.87256 3.48865 3.33446 1.85534 1.85109 3.40966 3.44569 1.86855 3.50379 3.30807 1.84990 1.82307 3.51256 1.86614 1.82290 3.33757 1.85901 1.82354 1.84891 1.84909 1.81280 1.76547 1.83168 2.91051 2.90417 1.85058 2.03466 2.03770 1.64858 1.91966 1.92727 1.85256 1.75282 1.83471 2.12734 1.85659 2.20458 1.88606 1.59576 1.74511 1.71659 1.81263 1.84207 1.90031 2.18401 1.59571 1.85846 1.68921 2.16896 1.56958 1.69665 2.20874 1.76455 2.25392 1.86338 1.73451 1.91557 1.83591 1.71199 1.75521 1.80678 2.88690 2.99331 2.98550 3.08152 3.01779 3.01942 2.99653 2.95448 2.96328 3.00567 3.02612 3.09129 3.20142 3.12964 3.08526 3.06698 3.07351 3.07423 2.97872 3.12463 3.36059 0.76568 -1.13028 -1.76892 0.29595 2.24639 2.65034 -1.56797 0.38247 -1.72148 2.31232 -0.03333 0.08947 -2.15992 1.77763 0.96591 -0.80005 -2.84400 -0.77539 1.11604 -0.92170 0.77712 2.91675 1.61470 -2.91584 -0.28376 1.46889 -2.23395 -0.48130 -3.01637 -1.04542 -0.88060 1.09035 0.89203 2.86298 2.71109 -1.39010 0.35704 -1.67825 0.50374 2.25088 -0.62139 1.81880 -2.22584 1.26557 -2.57743 -0.33888 0.86768 -1.04324 -0.96381 -2.87473 -2.18754 2.24712 1.73957 -0.10895 0.11939 -1.72913 2.88403 -1.08858 0.80725 0.04429 -1.68229 1.94450 0.21792 -2.34310 2.21350 1.71987 -0.10210 0.14873 -1.67324 -2.25865 2.20257 -0.91428 0.88312 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00018 0.00005 -0.00202 0.00342 -0.00230 -0.00018 0.00236 0.00006 -0.00087 0.00015 0.00002 0.00025 -0.00273 -0.00018 0.00006 -0.00002 -0.00040 0.00047 -0.00030 0.00105 0.00438 0.00018 0.00002 -0.00011 -0.00034 0.00004 0.00412 0.00009 0.00002 -0.00010 0.00007 0.00044 -0.00138 0.00472 0.00138 0.00126 0.00005 -0.00143 -0.00210 0.00079 -0.00134 0.00423 0.00113 0.00196 0.00005 0.00046 -0.00023 -0.00023 0.00185 -0.00122 -0.00044 -0.00365 -0.00017 -0.00233 0.00285 0.00262 -0.00156 0.00039 -0.00065 -0.00405 0.00142 -0.00442 0.00236 -0.00060 -0.00001 -0.00047 0.00039 0.00248 0.00014 -0.00240 0.00197 -0.00022 0.00283 -0.00220 -0.00344 -0.00019 0.00084 -0.00078 0.00061 0.00223 0.00078 -0.00174 -0.00033 0.00290 -0.00331 0.00008 -0.00162 0.00005 0.00042 -0.00056 -0.00009 -0.00002 0.00004 0.01059 0.00586 -0.00012 -0.00098 0.00376 -0.00128 -0.00214 0.00260 0.00034 -0.00567 -0.00072 -0.00030 -0.00631 -0.00136 -0.00787 -0.00734 -0.00395 -0.01723 -0.02085 0.02152 0.01728 0.01591 0.00360 -0.00040 0.00291 -0.00109 0.00312 -0.00089 0.00004 0.00280 -0.00223 0.00054 -0.00030 0.00246 -0.00417 -0.00216 -0.00299 -0.00246 -0.00045 -0.00128 -0.00168 0.00404 0.00007 -0.00115 0.00457 0.00060 0.00336 0.00237 0.00085 -0.00014 0.00251 0.00411 0.00077 0.00237 0.00189 0.00349 0.00280 0.00205 0.00366 -0.00095 0.00133 0.00181 0.00409 0.00016 0.00245 -0.00068 -0.00035 -0.00176 -0.00143 -0.00087 -0.00054 -0.00327 -0.00192 0.00022 -0.00004 0.00198 -0.00387 0.00247 0.00019 -0.00238 -0.00005 0.00097 -0.00012 -0.00001 -0.00021 0.00287 -0.00014 -0.00004 0.00004 0.00016 -0.00077 0.00031 -0.00161 -0.00437 -0.00017 -0.00001 0.00020 0.00036 -0.00003 -0.00411 -0.00005 -0.00001 0.00014 -0.00006 -0.00044 0.00130 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-0.00170 -0.00304 0.00080 -0.00130 -0.00185 -0.00395 -0.00042 -0.00252 0.00072 0.00046 0.00195 0.00169 0.00098 0.00072 0.00274 0.00148 0.00004 0.00000 -0.00005 -0.00046 0.00018 0.00001 -0.00001 0.00001 0.00009 0.00002 0.00001 0.00004 0.00014 -0.00032 0.00002 0.00003 -0.00024 -0.00030 0.00001 -0.00056 0.00001 0.00002 0.00002 0.00009 0.00002 0.00001 0.00001 0.00004 0.00001 0.00005 0.00002 -0.00000 -0.00007 -0.00022 0.00003 0.00020 0.00000 0.00011 -0.00014 -0.00029 0.00045 -0.00010 -0.00011 -0.00014 0.00000 -0.00043 0.00007 -0.00018 0.00020 0.00024 0.00026 -0.00019 -0.00004 0.00004 0.00012 0.00009 -0.00003 -0.00005 -0.00021 0.00004 -0.00014 0.00020 -0.00006 0.00017 -0.00007 0.00002 0.00012 0.00024 0.00001 -0.00018 0.00015 -0.00005 0.00005 0.00003 0.00026 0.00007 0.00038 -0.00016 -0.00029 -0.00014 -0.00015 -0.00010 -0.00019 0.00013 -0.00011 0.00009 0.00001 -0.00004 0.00010 0.00001 -0.00008 -0.00012 -0.00001 -0.00070 -0.00044 -0.00026 -0.00017 -0.00026 -0.00022 -0.00014 -0.00022 0.00046 0.00037 0.00025 0.00035 0.00026 0.00013 0.00065 0.00050 0.00032 0.00076 0.00074 -0.00098 -0.00080 -0.00063 0.00011 -0.00011 0.00028 0.00006 -0.00006 -0.00028 0.00007 0.00035 0.00035 0.00063 0.00013 0.00041 -0.00019 -0.00022 0.00012 -0.00039 -0.00042 -0.00008 -0.00013 -0.00004 -0.00009 -0.00017 -0.00008 -0.00013 -0.00018 -0.00032 -0.00002 -0.00015 -0.00016 -0.00004 0.00016 0.00028 -0.00014 -0.00002 0.00084 0.00035 0.00062 -0.00015 0.00003 -0.00004 0.00014 -0.00025 -0.00006 0.00005 0.00012 0.00018 0.00025 0.00011 0.00017 -0.00053 -0.00044 1.84822 1.85227 3.27199 3.50703 3.42738 1.84896 3.48515 1.82330 3.26449 1.87234 1.82415 1.87260 3.48879 3.33414 1.85536 1.85112 3.40942 3.44539 1.86856 3.50323 3.30808 1.84991 1.82309 3.51265 1.86616 1.82291 3.33758 1.85906 1.82356 1.84896 1.84910 1.81280 1.76540 1.83146 2.91054 2.90437 1.85059 2.03477 2.03756 1.64829 1.92011 1.92716 1.85245 1.75267 1.83472 2.12691 1.85665 2.20440 1.88626 1.59600 1.74537 1.71641 1.81258 1.84211 1.90043 2.18410 1.59567 1.85841 1.68901 2.16900 1.56943 1.69685 2.20868 1.76472 2.25386 1.86340 1.73463 1.91581 1.83592 1.71182 1.75536 1.80673 2.88695 2.99335 2.98576 3.08159 3.01817 3.01926 2.99625 2.95434 2.96313 3.00557 3.02593 3.09141 3.20131 3.12972 3.08528 3.06694 3.07361 3.07425 2.97864 3.12452 3.36058 0.76498 -1.13072 -1.76918 0.29577 2.24614 2.65012 -1.56811 0.38225 -1.72102 2.31269 -0.03308 0.08982 -2.15966 1.77776 0.96656 -0.79955 -2.84368 -0.77464 1.11677 -0.92268 0.77632 2.91612 1.61481 -2.91595 -0.28347 1.46895 -2.23401 -0.48158 -3.01630 -1.04507 -0.88025 1.09098 0.89216 2.86339 2.71090 -1.39031 0.35716 -1.67864 0.50333 2.25080 -0.62153 1.81876 -2.22594 1.26539 -2.57751 -0.33902 0.86750 -1.04356 -0.96383 -2.87488 -2.18770 2.24708 1.73973 -0.10867 0.11925 -1.72915 2.88487 -1.08823 0.80787 0.04414 -1.68226 1.94446 0.21806 -2.34335 2.21343 1.71992 -0.10198 0.14891 -1.67299 -2.25854 2.20274 -0.91482 0.88268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.000776 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.860757e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 17 17 19 19 20 22 22 25 25 2 3 11 19 17 15 19 13 9 17 8 11 16 23 10 12 22 13 14 26 15 16 18 27 20 21 25 23 24 26 27 0.978 0.9802 1.7315 1.8561 1.8136 0.9784 1.8443 0.9648 1.7274 0.9908 0.9653 0.9909 1.8461 1.7645 0.9818 0.9796 1.8043 1.8234 0.9888 1.8541 1.7506 0.9789 0.9647 1.8588 0.9875 0.9646 1.7662 0.9837 0.965 0.9784 0.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 15 8 8 8 11 11 16 6 6 10 5 5 5 12 12 14 4 4 14 3 3 3 6 6 18 2 2 2 4 4 20 10 10 23 20 20 26 13 1 1 1 2 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 11 11 19 19 11 16 23 16 23 23 10 12 12 12 14 26 14 26 26 14 16 16 6 18 27 18 27 27 4 20 21 20 21 21 23 24 24 26 27 27 25 103.8658 101.154 104.9478 166.7602 166.3966 106.0306 116.5772 116.7518 94.4566 109.9885 110.4242 106.1441 100.429 105.1213 121.8876 106.3746 126.3131 108.0633 91.4305 99.9876 98.3535 103.8558 105.5428 108.8798 125.1348 91.4272 106.4821 96.7849 124.2723 89.9301 97.2112 126.5517 101.1015 129.1401 106.7635 99.38 109.7542 105.1902 98.09 100.5659 103.5207 165.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 9 9 1 9 13 7 19 7 17 1 9 9 1 9 13 7 19 7 3 6 10 11 12 14 16 20 23 27 3 6 10 11 12 14 16 20 23 17 17 22 7 13 15 15 25 22 25 17 17 22 7 13 15 15 25 22 14 4 1 4 1 3 2 3 5 2 14 4 1 4 1 3 2 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.5043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0564 176.5579 172.9068 172.9998 171.6887 169.279 169.7837 172.2124 173.3839 177.1177 183.4278 179.3149 176.7726 175.7249 176.0993 176.1406 170.6679 179.0284 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 11 2 2 2 3 3 3 2 2 2 11 11 11 1 1 1 19 19 15 15 15 8 8 11 11 23 23 8 8 11 11 16 16 6 6 6 10 10 10 10 10 10 12 12 12 6 6 12 12 5 5 12 12 26 26 5 12 14 3 3 6 6 18 18 2 2 4 4 21 21 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 25 2 2 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 15 15 19 19 19 15 15 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 26 26 26 25 25 25 25 25 25 25 25 25 25 25 25 26 19 19 8 16 23 8 16 23 6 18 27 6 18 27 4 20 21 14 16 2 20 21 4 14 4 14 4 14 10 24 10 24 10 24 5 14 26 5 14 26 3 18 27 3 18 27 23 24 23 24 4 16 4 16 4 16 25 25 25 20 26 20 26 20 26 26 27 26 27 26 27 13 43.8704 -64.7603 -101.3516 16.9566 128.7087 151.8535 -89.8382 21.9139 -98.6335 132.4859 -1.9094 5.1264 -123.7541 101.8505 55.3428 -45.8393 -162.9495 -44.4268 63.9441 -52.8098 44.5258 167.1176 92.5153 -167.0652 -16.258 84.1614 -127.9962 -27.5767 -172.8253 -59.8982 -50.4549 62.4722 51.1096 164.0367 155.3342 -79.6467 20.4568 -96.1566 28.8624 128.966 -35.6033 104.2094 -127.5315 72.5116 -147.6757 -19.4166 49.7142 -59.7731 -55.2223 -164.7096 -125.3369 128.7507 99.6701 -6.2423 6.8408 -99.0716 165.2426 -62.3709 46.2518 2.5379 -96.3882 111.4118 12.4858 -134.25 126.824 98.5411 -5.8499 8.5216 -95.8694 -129.4111 126.1979 -52.3846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264196378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2411,.4787,-.7846;1.6528,1.13,-1.2084;1.8132,-.3778,-.9854;-.5993,2.2972,-.0939;-3.2833,.0821,.4473;.1974,-2.0178,-.5391;1.4319,.8989,1.7304;2.0779,1.4594,2.1724;-.802,-2.2754,.7836;-.2752,-2.01,1.569;1.7958,.7286,.8228;-1.4297,-1.5397,.6469;-2.3699,-.0543,.177;-1.875,.7493,.4722;-.9048,2.119,.8146;-.1151,1.7378,1.2458;.7195,-1.7648,-1.3448;1.0244,-2.5893,-1.7364;.1536,2.1083,-1.7868;-.382,1.3479,-2.1164;.1505,2.7613,-2.4936;.6941,-1.4284,2.9251;1.0193,-.5883,2.536;1.4693,-1.9956,2.9707;-1.2764,-.1058,-2.4334;-1.8278,-.0846,-1.63;-.5806,-.7514,-2.2059; 0.000000 0.974666 0.000000 0.978253 1.532652 0.000000 3.442655 2.770635 3.710883 0.000000 5.673911 5.310751 5.313956 3.521809 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0.6461339 0.5852868 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.65D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.62736125e-01 8.19187633e-01 -7.00199774e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002380274 0.000110577 0.000167923 -0.001923096 0.002398882 -0.001305251 -0.001269724 -0.002390381 -0.000847024 0.001256565 0.000540145 -0.002858230 -0.002588406 -0.000066451 0.000731201 -0.000253242 -0.000518562 0.000254175 -0.001824741 -0.000529350 0.000711823 0.001669219 0.001462723 0.001585419 -0.000334090 -0.002185624 0.000264028 0.000307188 0.000076592 0.001100830 0.000389345 0.000247765 -0.000125402 -0.001926001 0.002215938 -0.000712828 0.000777595 -0.001961634 -0.001966802 -0.000014745 0.001091907 0.000630352 -0.002136048 0.001282821 0.001328464 0.002328291 -0.000898567 0.001453348 0.000519244 0.001926694 -0.001127529 0.001029663 -0.002155870 -0.001192556 0.001477966 0.000174701 0.002159335 -0.000988848 -0.000779313 -0.001030935 0.000279956 0.002036391 -0.001670685 -0.002771108 -0.000969971 0.001451852 0.000931257 0.002692896 -0.001035896 0.002781341 -0.002307899 0.000771076 -0.000607604 0.000870727 -0.002223108 -0.001775133 -0.000299883 0.002795294 0.002284882 -0.002065253 0.000691125 0.002858230 0.001513643 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330701519593 -688.330710799979 -0.000009280386 -688.330710582864 0.000000217115 -688.330711063124 -0.000000480261 -688.330711064594 -0.000000001470 -688.330711064949 -0.000000000355 -688.330711064997 -0.000000000048 -688.330711065 7 6.859675191214e+02 -2.851473943055e+03 8.651895453241e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT10854.300S Sat Oct 1 07:33:23 2022 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.709009 0.361172 0.378581 0.365924 0.343120 0.411387 -0.767906 0.337255 -0.773685 0.416656 0.413612 0.375585 -0.781380 0.420065 -0.729636 0.381961 -0.775105 0.344139 -0.781113 0.406283 0.349797 -0.749920 0.425828 0.316519 -0.701932 0.360720 0.361084 0.00000 -19.12914 -19.12804 -19.12755 -19.12655 -19.12217 -19.11549 -19.11531 -19.11529 -19.11218 -1.02836 -1.02045 -1.01714 -1.01642 -1.00917 -1.00139 -0.99967 -0.99427 -0.98978 -0.54286 -0.53860 -0.53830 -0.53733 -0.53171 -0.52513 -0.52241 -0.52140 -0.51986 -0.44434 -0.42761 -0.41724 -0.40866 -0.40627 -0.38871 -0.38694 -0.38613 -0.36479 -0.32801 -0.32744 -0.32624 -0.32564 -0.32246 -0.31913 -0.31785 -0.31676 -0.31505 0.00502 0.04078 0.04828 0.05091 0.07236 0.09139 0.09474 0.10125 0.10489 0.11578 0.12397 0.13186 0.14040 0.14170 0.15134 0.15563 0.15726 0.16951 0.17167 0.18173 0.19660 0.20290 0.20784 0.20969 0.21232 0.21798 0.22857 0.23209 0.23699 0.24194 0.24855 0.25708 0.26110 0.26317 0.26787 0.27268 0.27675 0.28287 0.28687 0.29144 0.29460 0.29884 0.30016 0.30439 0.32447 0.33970 0.36951 0.43465 0.44546 0.45879 0.45924 0.47296 0.48671 0.49302 0.51608 0.52802 0.53245 0.54618 0.56252 0.56663 0.57692 0.58471 0.59319 0.60391 0.60587 0.62224 0.62614 0.63803 0.65142 0.66621 0.67410 0.67682 0.93793 0.94177 0.95039 0.96729 0.97351 0.98729 1.00063 1.00411 1.00702 1.01983 1.02947 1.03678 1.04321 1.04663 1.06231 1.06993 1.07510 1.07972 1.08261 1.09032 1.09631 1.11506 1.11917 1.12384 1.13026 1.14396 1.17118 1.22038 1.23516 1.24436 1.27157 1.28957 1.29663 1.29972 1.30838 1.31453 1.32184 1.33804 1.35442 1.35730 1.37924 1.39155 1.39847 1.42100 1.43063 1.44505 1.46343 1.47726 1.49052 1.49491 1.49902 1.53996 1.54587 1.56277 1.57321 1.59264 1.60017 1.62453 1.64197 1.65171 1.68708 1.69094 1.71041 1.71919 1.75782 1.76013 1.78462 1.79231 1.79937 1.81938 1.83419 1.84473 2.02499 2.04113 2.05074 2.05279 2.05846 2.18659 2.20848 2.24427 2.27699 2.30682 2.34561 2.35082 2.35768 2.37059 2.40010 2.41983 2.42864 2.46349 2.52674 2.54712 2.55350 2.57681 2.60245 2.67772 2.68356 2.69050 2.71367 2.72924 2.73874 2.76393 2.77427 2.79738 2.82135 2.83972 2.85196 2.86859 3.06440 3.07539 3.08701 3.09180 3.09718 3.10269 3.10922 3.11312 3.11800 3.13079 3.14431 3.16050 3.16140 3.16728 3.17015 3.18402 3.19086 3.20974 3.29502 3.30285 3.30413 3.32266 3.33088 3.34589 3.35827 3.37012 3.39854 3.67509 3.69767 3.70342 3.71145 3.72023 3.73728 3.75008 3.75087 3.76653 3.89963 3.91602 3.91960 3.92818 3.93432 3.93752 3.94244 3.95102 3.96073 5.00411 5.01057 5.01878 5.02297 5.02863 5.03716 5.04638 5.06586 5.07357 5.37225 5.38611 5.42195 5.43537 5.44053 5.46468 5.47890 5.48739 5.50531 5.65107 5.66520 5.67126 5.67644 5.67867 5.69265 5.71325 5.75182 5.76232 49.87951 49.91304 49.92130 49.92320 49.92524 49.93077 49.93641 49.95245 49.97688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.733805 0.367683 0.387095 0.373314 0.349884 0.401928 -0.757873 0.338949 -0.774182 0.410327 0.412860 0.379819 -0.773507 0.410544 -0.738116 0.377605 -0.770968 0.352347 -0.778560 0.399539 0.359524 -0.744592 0.417654 0.317247 -0.716002 0.367199 0.364089 -0.00000 -8.32100576e-02 8.16391706e-01 -8.23943751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2115 2.0751 -2.0943 2.9558 -58.3961 -61.6597 -58.5544 0.9866 -9.3820 -0.1501 1.1406 -2.1229 0.9823 0.9866 -9.3820 -0.1501 -21.7127 41.9911 16.1967 11.9503 52.4613 -36.6138 4.1089 -55.4484 -18.4292 6.5511 -1067.4158 -808.9576 -592.6108 -104.3367 -113.8873 67.2455 7.2191 -27.1712 1.5440 -349.8103 -311.0766 -234.7348 -13.3101 -13.8702 19.2460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3307111 2.075E-9 1.406E-5 3.2516575,0.9765843,-4.2282417,-4.3176487,4.1253104,-0.8449436 C01[X(H18O9)] 1.0737781 0.4104607 -0.1755709 0.000015881 -0.000014942 -0.000007196 -0.000008729 0.000018063 0.000020442 -0.000000635 -0.000013377 -0.000006893 0.000040295 -0.000008625 0.000001625 -0.000006893 -0.000001930 0.000002081 -0.000011631 -0.000006442 0.000009397 0.000008089 -0.000013461 -0.000004284 0.000002746 -0.000001019 0.000008129 0.000003713 -0.000004158 0.000011709 -0.000010686 0.000003718 0.000010056 0.000001510 0.000014418 -0.000024249 -0.000013545 0.000010134 -0.000005888 0.000038064 0.000003839 -0.000007673 -0.000015447 -0.000004483 -0.000004949 -0.000025630 0.000020891 0.000001038 0.000005905 0.000004507 -0.000004847 0.000000504 -0.000001593 0.000023006 0.000001323 -0.000005504 -0.000004845 -0.000001404 -0.000013313 -0.000003747 -0.000004179 0.000003985 -0.000009474 0.000001104 -0.000003715 -0.000015289 -0.000018005 -0.000007151 -0.000009101 0.000008246 0.000023329 0.000016555 0.000008395 0.000008158 0.000011575 0.000014768 -0.000046652 -0.000011359 -0.000022872 0.000037936 0.000011666 -0.000010886 -0.000002613 -0.000007486 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1519,.5031,-.7827;1.5565,1.1548,-1.2039;1.747,-.3619,-1.0032;-.5342,2.2923,-.1209;-3.3189,.0986,.4429;.2205,-2.0741,-.5887;1.4547,.9117,1.8109;2.1201,1.4596,2.2455;-.8295,-2.2485,.7719;-.2977,-2.004,1.5601;1.7896,.7518,.8921;-1.4345,-1.4919,.627;-2.4048,-.021,.1582;-1.9115,.7809,.4605;-.8595,2.1409,.7893;-.0847,1.7663,1.2559;.7499,-1.8269,-1.3889;1.0925,-2.6507,-1.7557;.1194,2.1429,-1.839;-.4123,1.3836,-2.1794;.1422,2.8036,-2.5414;.7263,-1.475,2.9483;1.0613,-.6242,2.5854;1.5027,-2.044,3.0163;-1.2674,-.1445,-2.4104;-1.8051,-.1263,-1.5931;-.5551,-.782,-2.2014; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF5 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1519,.5031,-.7827;1.5565,1.1548,-1.2039;1.747,-.3619,-1.0032;-.5342,2.2923,-.1209;-3.3189,.0986,.4429;.2205,-2.0741,-.5887;1.4547,.9117,1.8109;2.1201,1.4596,2.2455;-.8295,-2.2485,.7719;-.2977,-2.004,1.5601;1.7896,.7518,.8921;-1.4345,-1.4919,.627;-2.4048,-.021,.1582;-1.9115,.7809,.4605;-.8595,2.1409,.7893;-.0847,1.7663,1.2559;.7499,-1.8269,-1.3889;1.0925,-2.6507,-1.7557;.1194,2.1429,-1.839;-.4123,1.3836,-2.1794;.1422,2.8036,-2.5414;.7263,-1.475,2.9483;1.0613,-.6242,2.5854;1.5027,-2.044,3.0163;-1.2674,-.1445,-2.4104;-1.8051,-.1263,-1.5931;-.5551,-.782,-2.2014; Optimization 9Agua-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 17 17 19 19 20 22 22 25 25 2 3 11 19 17 15 19 13 9 17 8 11 16 23 10 12 22 13 14 26 15 16 18 27 20 21 25 23 24 26 27 0.978 0.9802 1.7315 1.8561 1.8136 0.9784 1.8443 0.9648 1.7274 0.9908 0.9653 0.9909 1.8461 1.7645 0.9818 0.9796 1.8043 1.8234 0.9888 1.8541 1.7506 0.9789 0.9647 1.8588 0.9875 0.9646 1.7662 0.9837 0.965 0.9784 0.9785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 15 8 8 8 11 11 16 6 6 10 5 5 5 12 12 14 4 4 14 3 3 3 6 6 18 2 2 2 4 4 20 10 10 23 20 20 26 13 1 1 1 2 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 11 11 19 19 11 16 23 16 23 23 10 12 12 12 14 26 14 26 26 14 16 16 6 18 27 18 27 27 4 20 21 20 21 21 23 24 24 26 27 27 25 103.8658 101.154 104.9478 166.7602 166.3966 106.0306 116.5772 116.7518 94.4566 109.9885 110.4242 106.1441 100.429 105.1213 121.8876 106.3746 126.3131 108.0633 91.4305 99.9876 98.3535 103.8558 105.5428 108.8798 125.1348 91.4272 106.4821 96.7849 124.2723 89.9301 97.2112 126.5517 101.1015 129.1401 106.7635 99.38 109.7542 105.1902 98.09 100.5659 103.5207 165.4072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 9 1 9 13 7 19 7 17 1 9 9 1 9 13 7 19 7 17 3 6 10 11 12 14 16 20 23 27 3 6 10 11 12 14 16 20 23 27 17 17 22 7 13 15 15 25 22 25 17 17 22 7 13 15 15 25 22 25 14 4 1 4 1 3 2 3 5 2 14 4 1 4 1 3 2 3 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.5043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0564 176.5579 172.9068 172.9998 171.6887 169.279 169.7837 172.2124 173.3839 177.1177 183.4278 179.3149 176.7726 175.7249 176.0993 176.1406 170.6679 179.0284 192.5476 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 11 2 2 2 3 3 3 2 2 2 11 11 11 1 1 1 19 19 15 15 15 8 8 11 11 23 23 8 8 11 11 16 16 6 6 6 10 10 10 10 10 10 12 12 12 6 6 12 12 5 5 12 12 26 26 5 12 14 3 3 6 6 18 18 2 2 4 4 21 21 20 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 25 25 2 2 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 15 15 19 19 19 15 15 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 26 26 26 25 25 25 25 25 25 25 25 25 25 25 25 26 26 19 19 8 16 23 8 16 23 6 18 27 6 18 27 4 20 21 14 16 2 20 21 4 14 4 14 4 14 10 24 10 24 10 24 5 14 26 5 14 26 3 18 27 3 18 27 23 24 23 24 4 16 4 16 4 16 25 25 25 20 26 20 26 20 26 26 27 26 27 26 27 13 13 43.8704 -64.7603 -101.3516 16.9566 128.7087 151.8535 -89.8382 21.9139 -98.6335 132.4859 -1.9094 5.1264 -123.7541 101.8505 55.3428 -45.8393 -162.9495 -44.4268 63.9441 -52.8098 44.5258 167.1176 92.5153 -167.0652 -16.258 84.1614 -127.9962 -27.5767 -172.8253 -59.8982 -50.4549 62.4722 51.1096 164.0367 155.3342 -79.6467 20.4568 -96.1566 28.8624 128.966 -35.6033 104.2094 -127.5315 72.5116 -147.6757 -19.4166 49.7142 -59.7731 -55.2223 -164.7096 -125.3369 128.7507 99.6701 -6.2423 6.8408 -99.0716 165.2426 -62.3709 46.2518 2.5379 -96.3882 111.4118 12.4858 -134.25 126.824 98.5411 -5.8499 8.5216 -95.8694 -129.4111 126.1979 -52.3846 50.5988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00026 0.00028 0.00047 0.00098 0.00117 0.00136 0.00147 0.00182 0.00233 0.00253 0.00328 0.00348 0.00394 0.00412 0.00506 0.00526 0.00546 0.00578 0.00589 0.00646 0.00724 0.00773 0.00843 0.00871 0.00983 0.01028 0.01031 0.01064 0.01129 0.01144 0.01187 0.01249 0.01272 0.01336 0.01377 0.01385 0.01406 0.01482 0.01485 0.01556 0.01655 0.01707 0.01807 0.01835 0.01884 0.01939 0.02029 0.03767 0.03914 0.04076 0.04407 0.04494 0.04586 0.05042 0.05555 0.06335 0.33168 0.33965 0.36188 0.40490 0.42279 0.42609 0.43401 0.44267 0.44362 0.45435 0.46009 0.46655 0.47535 0.52694 0.52716 0.52719 0.52829 0.52853 Angle between quadratic step and forces= 72.67 degrees. 1 2 3 0.00169198 0.00000369 0.00000000 0.00000851 0.00000159 0.00000159 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1.84818 1.85226 3.27204 3.50749 3.42721 1.84895 3.48516 1.82330 3.26440 1.87232 1.82414 1.87256 3.48865 3.33446 1.85534 1.85109 3.40966 3.44569 1.86855 3.50379 3.30807 1.84990 1.82307 3.51256 1.86614 1.82290 3.33757 1.85901 1.82354 1.84891 1.84909 1.81280 1.76547 1.83168 2.91051 2.90417 1.85058 2.03466 2.03770 1.64858 1.91966 1.92727 1.85256 1.75282 1.83471 2.12734 1.85659 2.20458 1.88606 1.59576 1.74511 1.71659 1.81263 1.84207 1.90031 2.18401 1.59571 1.85846 1.68921 2.16896 1.56958 1.69665 2.20874 1.76455 2.25392 1.86338 1.73451 1.91557 1.83591 1.71199 1.75521 1.80678 2.88690 2.99331 2.98550 3.08152 3.01779 3.01942 2.99653 2.95448 2.96328 3.00567 3.02612 3.09129 3.20142 3.12964 3.08526 3.06698 3.07351 3.07423 2.97872 3.12463 3.36059 0.76568 -1.13028 -1.76892 0.29595 2.24639 2.65034 -1.56797 0.38247 -1.72148 2.31232 -0.03333 0.08947 -2.15992 1.77763 0.96591 -0.80005 -2.84400 -0.77539 1.11604 -0.92170 0.77712 2.91675 1.61470 -2.91584 -0.28376 1.46889 -2.23395 -0.48130 -3.01637 -1.04542 -0.88060 1.09035 0.89203 2.86298 2.71109 -1.39010 0.35704 -1.67825 0.50374 2.25088 -0.62139 1.81880 -2.22584 1.26557 -2.57743 -0.33888 0.86768 -1.04324 -0.96381 -2.87473 -2.18754 2.24712 1.73957 -0.10895 0.11939 -1.72913 2.88403 -1.08858 0.80725 0.04429 -1.68229 1.94450 0.21792 -2.34310 2.21350 1.71987 -0.10210 0.14873 -1.67324 -2.25865 2.20257 -0.91428 0.88312 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00007 -0.00038 -0.00019 0.00004 -0.00038 0.00002 0.00018 0.00000 -0.00000 0.00003 0.00130 -0.00042 -0.00000 0.00007 -0.00019 -0.00083 -0.00008 -0.00075 0.00086 -0.00004 0.00001 0.00045 -0.00008 0.00001 0.00126 0.00005 0.00001 0.00006 -0.00002 -0.00001 -0.00017 -0.00041 0.00044 0.00118 0.00018 0.00124 -0.00053 -0.00042 0.00246 -0.00243 0.00018 -0.00132 -0.00014 -0.00226 0.00003 -0.00026 0.00040 0.00156 0.00120 -0.00067 -0.00009 0.00037 0.00140 -0.00047 0.00050 0.00008 0.00055 -0.00161 -0.00218 0.00127 -0.00004 0.00177 -0.00004 0.00004 0.00092 0.00191 -0.00007 -0.00187 -0.00038 -0.00003 -0.00054 0.00006 -0.00020 -0.00017 -0.00015 -0.00021 -0.00056 -0.00108 -0.00058 0.00024 -0.00018 0.00051 0.00028 -0.00067 -0.00063 0.00082 -0.00024 0.00004 -0.00056 -0.00010 -0.00053 -0.00886 -0.00837 -0.00163 -0.00039 -0.00293 -0.00142 -0.00017 -0.00272 0.00125 0.00003 0.00206 0.00101 -0.00021 0.00182 0.00884 0.00730 0.00613 0.00882 0.00898 -0.00984 -0.00894 -0.00698 0.00117 0.00032 0.00114 0.00029 -0.00084 -0.00170 0.00119 0.00369 0.00306 0.00556 0.00253 0.00503 0.00108 -0.00059 0.00123 0.00076 -0.00091 0.00090 0.00042 0.00127 -0.00026 -0.00019 0.00066 -0.00088 -0.00289 -0.00376 -0.00134 -0.00222 -0.00221 -0.00191 0.00015 0.00044 -0.00178 -0.00148 0.00994 0.00812 0.00893 -0.00105 0.00090 0.00039 0.00234 0.00050 0.00245 0.00043 0.00086 0.00252 0.00295 0.00124 0.00167 -0.00910 -0.01002 0.00004 0.00003 -0.00008 -0.00038 -0.00019 0.00004 -0.00038 0.00002 0.00018 0.00000 -0.00000 0.00003 0.00130 -0.00042 -0.00000 0.00007 -0.00019 -0.00083 -0.00008 -0.00075 0.00086 -0.00005 0.00001 0.00045 -0.00008 0.00001 0.00126 0.00005 0.00001 0.00006 -0.00001 -0.00001 -0.00017 -0.00041 0.00043 0.00118 0.00018 0.00124 -0.00053 -0.00042 0.00245 -0.00243 0.00018 -0.00132 -0.00014 -0.00226 0.00003 -0.00026 0.00039 0.00156 0.00120 -0.00068 -0.00008 0.00037 0.00140 -0.00047 0.00049 0.00008 0.00055 -0.00161 -0.00218 0.00127 -0.00004 0.00177 -0.00004 0.00004 0.00092 0.00191 -0.00007 -0.00188 -0.00038 -0.00003 -0.00054 0.00006 -0.00020 -0.00017 -0.00015 -0.00021 -0.00056 -0.00108 -0.00058 0.00024 -0.00018 0.00051 0.00029 -0.00067 -0.00063 0.00082 -0.00024 0.00004 -0.00056 -0.00010 -0.00053 -0.00886 -0.00837 -0.00163 -0.00039 -0.00294 -0.00142 -0.00017 -0.00272 0.00125 0.00003 0.00206 0.00101 -0.00021 0.00182 0.00883 0.00730 0.00613 0.00882 0.00898 -0.00984 -0.00894 -0.00698 0.00118 0.00032 0.00115 0.00029 -0.00084 -0.00170 0.00119 0.00369 0.00306 0.00556 0.00253 0.00503 0.00108 -0.00059 0.00122 0.00076 -0.00091 0.00090 0.00042 0.00127 -0.00026 -0.00019 0.00066 -0.00087 -0.00289 -0.00377 -0.00134 -0.00222 -0.00221 -0.00191 0.00015 0.00044 -0.00178 -0.00148 0.00993 0.00812 0.00893 -0.00105 0.00090 0.00039 0.00234 0.00050 0.00245 0.00043 0.00086 0.00252 0.00295 0.00124 0.00167 -0.00909 -0.01002 1.84821 1.85230 3.27196 3.50711 3.42702 1.84899 3.48478 1.82332 3.26458 1.87232 1.82413 1.87259 3.48995 3.33403 1.85533 1.85117 3.40947 3.44486 1.86847 3.50304 3.30893 1.84985 1.82308 3.51301 1.86606 1.82291 3.33883 1.85907 1.82356 1.84898 1.84907 1.81279 1.76531 1.83127 2.91095 2.90535 1.85076 2.03589 2.03717 1.64816 1.92212 1.92484 1.85274 1.75150 1.83457 2.12508 1.85662 2.20432 1.88645 1.59733 1.74631 1.71591 1.81254 1.84244 1.90171 2.18355 1.59620 1.85854 1.68977 2.16735 1.56740 1.69792 2.20870 1.76632 2.25388 1.86341 1.73543 1.91748 1.83585 1.71012 1.75483 1.80674 2.88636 2.99338 2.98529 3.08134 3.01765 3.01920 2.99597 2.95340 2.96270 3.00591 3.02594 3.09180 3.20171 3.12897 3.08464 3.06780 3.07328 3.07427 2.97815 3.12454 3.36006 0.75682 -1.13865 -1.77055 0.29556 2.24346 2.64893 -1.56814 0.37975 -1.72023 2.31234 -0.03126 0.09049 -2.16013 1.77945 0.97475 -0.79275 -2.83787 -0.76657 1.12502 -0.93155 0.76818 2.90977 1.61587 -2.91552 -0.28261 1.46918 -2.23479 -0.48300 -3.01518 -1.04173 -0.87754 1.09591 0.89456 2.86801 2.71217 -1.39069 0.35826 -1.67749 0.50283 2.25178 -0.62098 1.82007 -2.22611 1.26537 -2.57677 -0.33976 0.86479 -1.04700 -0.96515 -2.87694 -2.18975 2.24521 1.73972 -0.10851 0.11762 -1.73061 2.89396 -1.08046 0.81618 0.04324 -1.68139 1.94489 0.22026 -2.34260 2.21595 1.72030 -0.10124 0.15125 -1.67029 -2.25741 2.20424 -0.92338 0.87310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.009628 0.001693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.363323e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.0023105133 27 27 27 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) -0.0260522894 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978013 0.000000 0.980175 1.541661 0.000000 3.294612 2.614961 3.609335 0.000000 5.620958 5.253279 5.288363 3.589524 0.000000 3.226410 3.548060 2.331029 4.455775 4.279270 0.000000 2.716579 3.026269 3.102725 3.097407 5.031898 4.024487 0.000000 3.175830 3.508379 3.743165 3.652247 5.889353 4.912046 0.965292 0.000000 4.344703 4.602018 3.653575 4.637154 3.437186 1.727449 4.035353 4.962013 0.000000 4.216052 4.588650 3.667223 4.619537 3.846616 2.211601 3.411052 4.279257 0.981801 0.000000 1.731488 2.147029 2.198710 2.966375 5.169586 3.555308 0.990916 1.562688 3.984394 3.520982 0.000000 4.339319 4.393547 3.749260 3.961075 2.472720 2.134530 3.940370 4.895510 0.979557 1.557313 3.936867 0.000000 4.682243 4.350824 4.324662 2.988052 0.964846 3.415443 4.300863 5.198460 2.796417 3.215186 4.327638 1.823381 0.000000 4.258364 3.864829 4.102795 2.125892 1.564148 3.714413 3.629350 4.461038 3.231814 3.401288 3.726237 2.328198 0.988795 0.000000 3.771203 3.283651 4.033718 0.978423 3.215499 4.564112 2.812471 3.385650 4.389479 4.253157 2.992913 3.681532 2.731294 1.750555 0.000000 3.279290 3.019581 3.603879 1.540892 3.728600 4.271351 1.846115 2.436085 4.111906 3.788560 2.162023 3.582375 3.127705 2.222861 0.978924 0.000000 2.785992 3.094334 1.813599 4.497154 4.859833 0.990788 4.270285 5.087939 2.709447 3.134622 3.596273 2.991322 3.950536 4.159727 4.803915 4.538982 0.000000 3.466413 3.873220 2.496733 5.454597 5.643828 1.566760 5.054047 5.827605 3.200678 3.653227 4.367402 3.661454 4.775914 5.070608 5.766014 5.474123 0.964729 0.000000 2.817021 1.856084 3.101833 1.844268 4.605210 4.399556 4.076834 4.599217 5.196248 5.378157 3.490462 4.659123 3.878491 3.356658 2.804700 3.124365 4.044612 4.892093 0.000000 3.049789 2.209162 3.015404 2.253413 4.120104 3.858219 4.430668 5.098880 4.698446 5.047022 3.831621 4.145937 3.377380 3.095048 3.096218 3.471995 3.504626 4.326600 0.987518 0.000000 3.524833 2.551109 3.868060 2.564719 5.310589 5.254633 4.923906 5.351009 6.119299 6.334785 4.325840 5.565654 4.664067 4.161794 3.540702 3.942963 4.810301 5.592003 0.964635 1.566912 0.000000 4.457041 4.984485 4.230289 5.020123 5.011703 3.622884 2.742344 3.323876 2.784921 1.804313 3.211977 3.171415 4.438796 4.270390 4.500024 3.745404 4.351507 4.862548 6.031192 5.980018 6.984599 0.000000 3.715381 4.215230 3.662945 4.286669 4.929348 3.589432 1.764518 2.361925 3.082563 2.191320 2.300177 3.288919 4.274200 3.914922 3.815814 2.965669 4.163923 4.790955 5.302697 5.376351 6.235262 0.983748 0.000000 4.619637 5.295683 4.364117 5.726661 5.870365 3.826360 3.192375 3.640072 3.243226 2.315961 3.522866 3.826336 5.246914 5.115546 5.296433 4.487454 4.474307 4.827895 6.558721 6.512300 7.499214 0.964978 1.548037 0.000000 3.841905 3.334396 3.333768 3.423007 3.522584 3.042302 5.132691 5.977063 3.839933 4.490307 4.588506 3.327031 2.811793 3.084250 3.953103 4.300142 2.818394 3.504122 2.735265 1.766165 3.270387 5.870290 5.532635 6.382008 0.000000 4.087860 3.618424 3.608452 3.103564 2.547063 2.984257 4.826097 5.714652 3.323962 3.967490 4.457434 2.632735 1.854125 2.247539 3.422006 3.828657 3.075982 3.846438 2.985499 2.136112 3.643555 5.371369 5.091535 5.988809 0.978404 0.000000 3.315467 3.034028 2.629084 3.712204 3.925069 2.207221 4.796563 5.653043 3.326582 3.963436 4.173717 3.045881 3.093227 3.371624 4.192896 4.320682 1.858767 2.530873 3.023470 2.170386 3.668612 5.351811 5.054803 5.749057 0.978494 1.537004 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3753,1.2426,-1.9582;-1.1903,1.3326,-1.4252;-.241,.2736,-2.0203;-1.3432,1.533,1.1776;-.4897,-1.4572,2.9707;.5621,-1.7417,-1.1675;1.435,2.0378,-.0953;1.6979,2.9511,-.2644;1.5324,-1.9823,.2413;2.2065,-1.2685,.2336;.8226,1.7883,-.8332;.8963,-1.7256,.9406;-.4471,-1.1817,2.047;-.4605,-.193,2.05;-.5849,1.5345,1.7959;.1781,1.7721,1.2304;-.1001,-1.5285,-1.873;.0744,-2.1333,-2.604;-2.5541,1.2004,-.1731;-2.6027,.2145,-.1464;-3.4585,1.521,-.2727;3.3674,.1118,.1817;2.7327,.8498,.0394;3.8901,.0681,-.6283;-2.2666,-1.5177,-.0703;-1.7205,-1.5165,.7415;-1.608,-1.6044,-.7888; 0.8082521 0.6461339 0.5852868 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= 306 RedAO= T EigKep= 2.65D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330711064979 -688.330711065 1 6.859675298039e+02 -2.851473943726e+03 8.651895353128e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.89D+01 1.30D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.22D+00 1.33D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.20D-02 1.22D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.63D-05 5.30D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.28D-08 1.97D-05. 45 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.73D-11 6.65D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.15D-14 2.56D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 3.38D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.379 -0.472 99.624 -0.044 0.314 97.736 93.763 -0.734 92.084 -0.593 0.443 91.206 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4428.700S Sat Oct 1 07:42:40 2022 -19.12914 -19.12804 -19.12755 -19.12656 -19.12217 -19.11549 -19.11531 -19.11529 -19.11218 -1.02836 -1.02045 -1.01714 -1.01642 -1.00917 -1.00139 -0.99967 -0.99427 -0.98978 -0.54286 -0.53860 -0.53830 -0.53733 -0.53171 -0.52513 -0.52241 -0.52140 -0.51986 -0.44434 -0.42761 -0.41724 -0.40866 -0.40627 -0.38871 -0.38694 -0.38613 -0.36479 -0.32801 -0.32744 -0.32624 -0.32564 -0.32247 -0.31913 -0.31785 -0.31676 -0.31505 0.00502 0.04078 0.04828 0.05091 0.07236 0.09139 0.09474 0.10125 0.10489 0.11578 0.12397 0.13186 0.14040 0.14170 0.15134 0.15563 0.15726 0.16951 0.17167 0.18173 0.19660 0.20290 0.20784 0.20969 0.21232 0.21798 0.22857 0.23209 0.23699 0.24194 0.24855 0.25708 0.26110 0.26317 0.26787 0.27268 0.27675 0.28287 0.28687 0.29144 0.29460 0.29884 0.30016 0.30439 0.32447 0.33970 0.36951 0.43465 0.44546 0.45879 0.45924 0.47296 0.48671 0.49302 0.51608 0.52802 0.53245 0.54618 0.56252 0.56663 0.57692 0.58471 0.59319 0.60391 0.60587 0.62224 0.62614 0.63803 0.65142 0.66621 0.67410 0.67682 0.93793 0.94177 0.95039 0.96729 0.97351 0.98729 1.00063 1.00411 1.00702 1.01983 1.02947 1.03678 1.04321 1.04663 1.06231 1.06993 1.07510 1.07972 1.08261 1.09032 1.09631 1.11506 1.11917 1.12384 1.13026 1.14396 1.17118 1.22038 1.23516 1.24436 1.27157 1.28957 1.29663 1.29972 1.30838 1.31453 1.32184 1.33804 1.35442 1.35730 1.37924 1.39155 1.39847 1.42100 1.43063 1.44505 1.46343 1.47726 1.49052 1.49491 1.49902 1.53996 1.54587 1.56277 1.57321 1.59264 1.60017 1.62453 1.64197 1.65171 1.68708 1.69094 1.71041 1.71919 1.75782 1.76013 1.78462 1.79231 1.79937 1.81938 1.83419 1.84473 2.02499 2.04113 2.05074 2.05279 2.05846 2.18659 2.20848 2.24427 2.27699 2.30682 2.34561 2.35082 2.35768 2.37059 2.40010 2.41983 2.42864 2.46349 2.52674 2.54712 2.55350 2.57681 2.60245 2.67772 2.68356 2.69050 2.71367 2.72924 2.73874 2.76392 2.77427 2.79738 2.82135 2.83972 2.85196 2.86859 3.06440 3.07539 3.08701 3.09180 3.09718 3.10269 3.10922 3.11312 3.11800 3.13079 3.14431 3.16050 3.16140 3.16728 3.17015 3.18402 3.19086 3.20974 3.29502 3.30285 3.30413 3.32266 3.33088 3.34589 3.35827 3.37012 3.39854 3.67509 3.69767 3.70342 3.71145 3.72023 3.73728 3.75008 3.75087 3.76653 3.89963 3.91602 3.91960 3.92818 3.93432 3.93752 3.94244 3.95102 3.96073 5.00411 5.01057 5.01878 5.02297 5.02863 5.03716 5.04638 5.06586 5.07357 5.37225 5.38611 5.42195 5.43537 5.44053 5.46468 5.47890 5.48739 5.50531 5.65107 5.66520 5.67126 5.67644 5.67867 5.69265 5.71325 5.75182 5.76232 49.87951 49.91304 49.92130 49.92320 49.92524 49.93077 49.93641 49.95245 49.97688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.733805 0.367683 0.387095 0.373314 0.349884 0.401928 -0.757873 0.338949 -0.774182 0.410327 0.412860 0.379819 -0.773507 0.410544 -0.738116 0.377605 -0.770968 0.352347 -0.778560 0.399539 0.359524 -0.744593 0.417654 0.317248 -0.716002 0.367199 0.364089 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.020972 -0.006064 0.015964 -0.013079 0.012803 -0.016693 -0.019498 -0.009691 0.015286 -0.00000 -8.32101176e-02 8.16391727e-01 -8.23943991e-01 1.01378590e+02 -4.72438269e-01 9.96238555e+01 -4.38882768e-02 3.14410219e-01 9.77359381e+01 -11.5065 -5.5879 -0.0009 0.0003 0.0009 5.6843 32.2462 52.3943 58.3955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1616 52.3687 58.3150 64.4759 67.3294 71.1185 77.2105 104.8993 164.3453 169.8162 172.6099 187.5634 188.6689 198.7135 199.5320 211.5786 222.0654 233.9673 240.1639 243.3186 249.5709 257.3625 262.5011 268.3638 276.4339 296.4323 391.7541 407.0466 432.8113 456.4247 467.9909 506.9846 540.8956 555.8690 598.2809 610.6512 630.3788 648.7541 659.8560 704.1096 714.8542 725.2318 747.9509 781.7280 829.6455 866.7550 886.1279 896.6670 1595.9881 1599.8368 1600.5248 1606.9492 1621.6087 1642.2406 1652.7109 1656.7913 1662.1889 3249.2759 3261.0148 3301.2061 3330.0243 3406.5466 3468.4214 3496.1990 3508.5112 3519.6925 3535.9904 3540.9401 3556.7145 3561.3358 3829.2646 3831.3009 3831.3425 3835.6593 3836.0870 5.6682 6.0490 6.3759 6.5088 6.4848 6.8264 6.7606 7.7547 2.3710 3.3968 3.1847 5.1738 3.5801 5.7038 4.7150 5.4833 4.3747 3.1591 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3307111 1.775E-9 1.406E-5 0.2213696 0.2435825 -688.0871286 -688.0861844 -688.1587259 3.2516581,0.9765856,-4.2282438,-4.3176489,4.1253122,-0.8449432 C01 [X(H18O9)] 1.0737783 0.4104607 -0.1755711 -0.8931696 0.0241139 0.0656519 0.0342948 -1.1220729 -0.0184521 0.0669249 -0.0266003 -1.1722556 0.583243 -0.1854468 0.0930633 -0.2347301 0.5804507 -0.1459748 0.0971559 -0.1133204 0.4631881 0.463979 0.1796131 0.0122238 0.2303592 0.8188001 0.1057393 0.0097455 0.0711022 0.4031603 0.3753306 0.0168438 -0.0868324 0.031131 0.4166324 -0.0270452 -0.1390166 -0.0086856 0.8404698 0.3467995 0.0103185 0.0259847 0.0673273 0.3493027 -0.0498387 0.0599569 -0.0399309 0.3854649 0.6742752 0.0500029 -0.3662874 0.0322073 0.3065968 -0.0429534 -0.3561038 -0.0673374 0.9249735 -0.8461513 0.1517576 0.025496 0.1298598 -1.0393771 0.082672 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1519,.5031,-.7827;1.5565,1.1548,-1.2039;1.747,-.3619,-1.0032;-.5342,2.2923,-.1209;-3.3189,.0986,.4429;.2205,-2.0741,-.5887;1.4547,.9117,1.8109;2.1201,1.4596,2.2455;-.8295,-2.2485,.7719;-.2977,-2.004,1.5601;1.7896,.7518,.8921;-1.4345,-1.4919,.627;-2.4048,-.021,.1582;-1.9115,.7809,.4605;-.8595,2.1409,.7893;-.0847,1.7663,1.2559;.7499,-1.8269,-1.3889;1.0925,-2.6507,-1.7557;.1194,2.1429,-1.839;-.4123,1.3836,-2.1794;.1422,2.8036,-2.5414;.7263,-1.475,2.9483;1.0613,-.6242,2.5854;1.5027,-2.044,3.0163;-1.2674,-.1445,-2.4104;-1.8051,-.1263,-1.5931;-.5551,-.782,-2.2014; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1519,.5031,-.7827;1.5565,1.1548,-1.2039;1.747,-.3619,-1.0032;-.5342,2.2923,-.1209;-3.3189,.0986,.4429;.2205,-2.0741,-.5887;1.4547,.9117,1.8109;2.1201,1.4596,2.2455;-.8295,-2.2485,.7719;-.2977,-2.004,1.5601;1.7896,.7518,.8921;-1.4345,-1.4919,.627;-2.4048,-.021,.1582;-1.9115,.7809,.4605;-.8595,2.1409,.7893;-.0847,1.7663,1.2559;.7499,-1.8269,-1.3889;1.0925,-2.6507,-1.7557;.1194,2.1429,-1.839;-.4123,1.3836,-2.1794;.1422,2.8036,-2.5414;.7263,-1.475,2.9483;1.0613,-.6242,2.5854;1.5027,-2.044,3.0163;-1.2674,-.1445,-2.4104;-1.8051,-.1263,-1.5931;-.5551,-.782,-2.2014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.0023105133 27 27 27 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) -0.0260522894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978013 0.000000 0.980175 1.541661 0.000000 3.294612 2.614961 3.609335 0.000000 5.620958 5.253279 5.288363 3.589524 0.000000 3.226410 3.548060 2.331029 4.455775 4.279270 0.000000 2.716579 3.026269 3.102725 3.097407 5.031898 4.024487 0.000000 3.175830 3.508379 3.743165 3.652247 5.889353 4.912046 0.965292 0.000000 4.344703 4.602018 3.653575 4.637154 3.437186 1.727449 4.035353 4.962013 0.000000 4.216052 4.588650 3.667223 4.619537 3.846616 2.211601 3.411052 4.279257 0.981801 0.000000 1.731488 2.147029 2.198710 2.966375 5.169586 3.555308 0.990916 1.562688 3.984394 3.520982 0.000000 4.339319 4.393547 3.749260 3.961075 2.472720 2.134530 3.940370 4.895510 0.979557 1.557313 3.936867 0.000000 4.682243 4.350824 4.324662 2.988052 0.964846 3.415443 4.300863 5.198460 2.796417 3.215186 4.327638 1.823381 0.000000 4.258364 3.864829 4.102795 2.125892 1.564148 3.714413 3.629350 4.461038 3.231814 3.401288 3.726237 2.328198 0.988795 0.000000 3.771203 3.283651 4.033718 0.978423 3.215499 4.564112 2.812471 3.385650 4.389479 4.253157 2.992913 3.681532 2.731294 1.750555 0.000000 3.279290 3.019581 3.603879 1.540892 3.728600 4.271351 1.846115 2.436085 4.111906 3.788560 2.162023 3.582375 3.127705 2.222861 0.978924 0.000000 2.785992 3.094334 1.813599 4.497154 4.859833 0.990788 4.270285 5.087939 2.709447 3.134622 3.596273 2.991322 3.950536 4.159727 4.803915 4.538982 0.000000 3.466413 3.873220 2.496733 5.454597 5.643828 1.566760 5.054047 5.827605 3.200678 3.653227 4.367402 3.661454 4.775914 5.070608 5.766014 5.474123 0.964729 0.000000 2.817021 1.856084 3.101833 1.844268 4.605210 4.399556 4.076834 4.599217 5.196248 5.378157 3.490462 4.659123 3.878491 3.356658 2.804700 3.124365 4.044612 4.892093 0.000000 3.049789 2.209162 3.015404 2.253413 4.120104 3.858219 4.430668 5.098880 4.698446 5.047022 3.831621 4.145937 3.377380 3.095048 3.096218 3.471995 3.504626 4.326600 0.987518 0.000000 3.524833 2.551109 3.868060 2.564719 5.310589 5.254633 4.923906 5.351009 6.119299 6.334785 4.325840 5.565654 4.664067 4.161794 3.540702 3.942963 4.810301 5.592003 0.964635 1.566912 0.000000 4.457041 4.984485 4.230289 5.020123 5.011703 3.622884 2.742344 3.323876 2.784921 1.804313 3.211977 3.171415 4.438796 4.270390 4.500024 3.745404 4.351507 4.862548 6.031192 5.980018 6.984599 0.000000 3.715381 4.215230 3.662945 4.286669 4.929348 3.589432 1.764518 2.361925 3.082563 2.191320 2.300177 3.288919 4.274200 3.914922 3.815814 2.965669 4.163923 4.790955 5.302697 5.376351 6.235262 0.983748 0.000000 4.619637 5.295683 4.364117 5.726661 5.870365 3.826360 3.192375 3.640072 3.243226 2.315961 3.522866 3.826336 5.246914 5.115546 5.296433 4.487454 4.474307 4.827895 6.558721 6.512300 7.499214 0.964978 1.548037 0.000000 3.841905 3.334396 3.333768 3.423007 3.522584 3.042302 5.132691 5.977063 3.839933 4.490307 4.588506 3.327031 2.811793 3.084250 3.953103 4.300142 2.818394 3.504122 2.735265 1.766165 3.270387 5.870290 5.532635 6.382008 0.000000 4.087860 3.618424 3.608452 3.103564 2.547063 2.984257 4.826097 5.714652 3.323962 3.967490 4.457434 2.632735 1.854125 2.247539 3.422006 3.828657 3.075982 3.846438 2.985499 2.136112 3.643555 5.371369 5.091535 5.988809 0.978404 0.000000 3.315467 3.034028 2.629084 3.712204 3.925069 2.207221 4.796563 5.653043 3.326582 3.963436 4.173717 3.045881 3.093227 3.371624 4.192896 4.320682 1.858767 2.530873 3.023470 2.170386 3.668612 5.351811 5.054803 5.749057 0.978494 1.537004 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3753,1.2426,-1.9582;-1.1903,1.3326,-1.4252;-.241,.2736,-2.0203;-1.3432,1.533,1.1776;-.4897,-1.4572,2.9707;.5621,-1.7417,-1.1675;1.435,2.0378,-.0953;1.6979,2.9511,-.2644;1.5324,-1.9823,.2413;2.2065,-1.2685,.2336;.8226,1.7883,-.8332;.8963,-1.7256,.9406;-.4471,-1.1817,2.047;-.4605,-.193,2.05;-.5849,1.5345,1.7959;.1781,1.7721,1.2304;-.1001,-1.5285,-1.873;.0744,-2.1333,-2.604;-2.5541,1.2004,-.1731;-2.6027,.2145,-.1464;-3.4585,1.521,-.2727;3.3674,.1118,.1817;2.7327,.8498,.0394;3.8901,.0681,-.6283;-2.2666,-1.5177,-.0703;-1.7205,-1.5165,.7415;-1.608,-1.6044,-.7888; 0.8082521 0.6461339 0.5852868 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= 306 RedAO= T EigKep= 2.65D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330711064973 -688.330711065 1 6.859675140042e+02 -2.851473939470e+03 8.651895468564e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT78.800S Sat Oct 1 07:42:50 2022 -19.12914 -19.12804 -19.12755 -19.12655 -19.12217 -19.11549 -19.11531 -19.11529 -19.11218 -1.02836 -1.02045 -1.01714 -1.01642 -1.00917 -1.00139 -0.99967 -0.99427 -0.98978 -0.54286 -0.53860 -0.53830 -0.53733 -0.53171 -0.52513 -0.52241 -0.52140 -0.51986 -0.44434 -0.42761 -0.41724 -0.40866 -0.40627 -0.38871 -0.38694 -0.38613 -0.36479 -0.32801 -0.32744 -0.32624 -0.32564 -0.32246 -0.31913 -0.31785 -0.31676 -0.31505 0.00502 0.04078 0.04828 0.05091 0.07236 0.09139 0.09474 0.10125 0.10489 0.11578 0.12397 0.13186 0.14040 0.14170 0.15134 0.15563 0.15726 0.16951 0.17167 0.18173 0.19660 0.20290 0.20784 0.20969 0.21232 0.21798 0.22857 0.23209 0.23699 0.24194 0.24855 0.25708 0.26110 0.26317 0.26787 0.27268 0.27675 0.28287 0.28687 0.29144 0.29460 0.29884 0.30016 0.30439 0.32447 0.33970 0.36951 0.43465 0.44546 0.45879 0.45924 0.47296 0.48671 0.49302 0.51608 0.52802 0.53245 0.54618 0.56252 0.56663 0.57692 0.58471 0.59319 0.60391 0.60587 0.62224 0.62614 0.63803 0.65142 0.66621 0.67410 0.67682 0.93793 0.94177 0.95039 0.96729 0.97351 0.98729 1.00063 1.00411 1.00702 1.01983 1.02947 1.03678 1.04321 1.04663 1.06231 1.06993 1.07510 1.07972 1.08261 1.09032 1.09631 1.11506 1.11917 1.12384 1.13026 1.14396 1.17118 1.22038 1.23516 1.24436 1.27157 1.28957 1.29663 1.29972 1.30838 1.31453 1.32184 1.33804 1.35442 1.35730 1.37924 1.39155 1.39847 1.42100 1.43063 1.44505 1.46343 1.47726 1.49052 1.49491 1.49902 1.53996 1.54587 1.56277 1.57321 1.59264 1.60017 1.62453 1.64197 1.65171 1.68708 1.69094 1.71041 1.71919 1.75782 1.76013 1.78462 1.79231 1.79937 1.81938 1.83419 1.84473 2.02499 2.04113 2.05074 2.05279 2.05846 2.18659 2.20848 2.24427 2.27699 2.30682 2.34561 2.35082 2.35768 2.37059 2.40010 2.41983 2.42864 2.46349 2.52674 2.54712 2.55350 2.57681 2.60245 2.67772 2.68356 2.69050 2.71367 2.72924 2.73874 2.76393 2.77427 2.79738 2.82135 2.83972 2.85196 2.86859 3.06440 3.07539 3.08701 3.09180 3.09718 3.10269 3.10922 3.11312 3.11800 3.13079 3.14431 3.16050 3.16140 3.16728 3.17015 3.18402 3.19086 3.20974 3.29502 3.30285 3.30413 3.32266 3.33088 3.34589 3.35827 3.37012 3.39854 3.67509 3.69767 3.70342 3.71145 3.72023 3.73728 3.75008 3.75087 3.76653 3.89963 3.91602 3.91960 3.92818 3.93432 3.93752 3.94244 3.95102 3.96073 5.00411 5.01057 5.01878 5.02297 5.02863 5.03716 5.04638 5.06586 5.07357 5.37225 5.38611 5.42195 5.43537 5.44053 5.46468 5.47890 5.48739 5.50531 5.65107 5.66520 5.67126 5.67644 5.67867 5.69265 5.71325 5.75182 5.76232 49.87951 49.91304 49.92130 49.92320 49.92524 49.93077 49.93641 49.95245 49.97688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.733805 0.367683 0.387095 0.373314 0.349884 0.401928 -0.757873 0.338949 -0.774182 0.410327 0.412860 0.379819 -0.773507 0.410544 -0.738116 0.377605 -0.770968 0.352347 -0.778560 0.399539 0.359524 -0.744592 0.417654 0.317247 -0.716002 0.367199 0.364089 0.00000 -0.2115 2.0751 -2.0943 2.9558 -58.3961 -61.6597 -58.5544 0.9866 -9.3820 -0.1501 1.1406 -2.1229 0.9823 0.9866 -9.3820 -0.1501 -21.7127 41.9911 16.1967 11.9503 52.4613 -36.6138 4.1089 -55.4484 -18.4292 6.5510 -1067.4159 -808.9576 -592.6109 -104.3367 -113.8872 67.2455 7.2191 -27.1712 1.5440 -349.8103 -311.0766 -234.7349 -13.3101 -13.8702 19.2460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307111 RMSD=2.712e-09 Dipole=1.0737779,0.4104608,-0.1755708 Quadrupole=3.2516566,0.9765831,-4.2282397,-4.3176485,4.1253099,-0.8449437 PG=C01 [X(H18O9)] 0 2.1519091396 0.5031010797 -0.7826885152 0 1.556542902 1.1547619492 -1.2038618576 0 1.7470334418 -0.3618727719 -1.0032328893 0 -0.5342013425 2.2923331013 -0.1209294646 0 -3.3188832571 0.0986236754 0.4428707734 0 0.2205169344 -2.0740721573 -0.5887265017 0 1.454724927 0.9117208477 1.810912803 0 2.1201164858 1.459594333 2.2455131372 0 -0.8294774434 -2.2484765108 0.7718519469 0 -0.2977477597 -2.0039662382 1.5601485214 0 1.7895602217 0.7517859883 0.8920980412 0 -1.4345259991 -1.4918556319 0.6270344312 0 -2.4047934643 -0.0209874505 0.1581579716 0 -1.9114770854 0.7808685711 0.4604519506 0 -0.8594818847 2.1408652172 0.7893239433 0 -0.0846586079 1.7663380487 1.2558746754 0 0.7499177682 -1.8268516743 -1.3888996645 0 1.0924539796 -2.6507461148 -1.7557350637 0 0.1194379106 2.1428829476 -1.8389942183 0 -0.4123256491 1.3835622719 -2.1793640237 0 0.1422217768 2.8036325688 -2.5414268338 0 0.7263418158 -1.4749662015 2.9482926684 0 1.0612693387 -0.62415883 2.5853737259 0 1.5027465184 -2.0439625916 3.0162715327 0 -1.2673904867 -0.1444585473 -2.4103529474 0 -1.8050686958 -0.1262645794 -1.5931351979 0 -0.555121041 -0.7820084334 -2.2014203198 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1519,.5031,-.7827;1.5565,1.1548,-1.2039;1.747,-.3619,-1.0032;-.5342,2.2923,-.1209;-3.3189,.0986,.4429;.2205,-2.0741,-.5887;1.4547,.9117,1.8109;2.1201,1.4596,2.2455;-.8295,-2.2485,.7719;-.2977,-2.004,1.5601;1.7896,.7518,.8921;-1.4345,-1.4919,.627;-2.4048,-.021,.1582;-1.9115,.7809,.4605;-.8595,2.1409,.7893;-.0847,1.7663,1.2559;.7499,-1.8269,-1.3889;1.0925,-2.6507,-1.7557;.1194,2.1429,-1.839;-.4123,1.3836,-2.1794;.1422,2.8036,-2.5414;.7263,-1.475,2.9483;1.0613,-.6242,2.5854;1.5027,-2.044,3.0163;-1.2674,-.1445,-2.4104;-1.8051,-.1263,-1.5931;-.5551,-.782,-2.2014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.0023105133 27 27 27 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) -0.0260522894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978013 0.000000 0.980175 1.541661 0.000000 3.294612 2.614961 3.609335 0.000000 5.620958 5.253279 5.288363 3.589524 0.000000 3.226410 3.548060 2.331029 4.455775 4.279270 0.000000 2.716579 3.026269 3.102725 3.097407 5.031898 4.024487 0.000000 3.175830 3.508379 3.743165 3.652247 5.889353 4.912046 0.965292 0.000000 4.344703 4.602018 3.653575 4.637154 3.437186 1.727449 4.035353 4.962013 0.000000 4.216052 4.588650 3.667223 4.619537 3.846616 2.211601 3.411052 4.279257 0.981801 0.000000 1.731488 2.147029 2.198710 2.966375 5.169586 3.555308 0.990916 1.562688 3.984394 3.520982 0.000000 4.339319 4.393547 3.749260 3.961075 2.472720 2.134530 3.940370 4.895510 0.979557 1.557313 3.936867 0.000000 4.682243 4.350824 4.324662 2.988052 0.964846 3.415443 4.300863 5.198460 2.796417 3.215186 4.327638 1.823381 0.000000 4.258364 3.864829 4.102795 2.125892 1.564148 3.714413 3.629350 4.461038 3.231814 3.401288 3.726237 2.328198 0.988795 0.000000 3.771203 3.283651 4.033718 0.978423 3.215499 4.564112 2.812471 3.385650 4.389479 4.253157 2.992913 3.681532 2.731294 1.750555 0.000000 3.279290 3.019581 3.603879 1.540892 3.728600 4.271351 1.846115 2.436085 4.111906 3.788560 2.162023 3.582375 3.127705 2.222861 0.978924 0.000000 2.785992 3.094334 1.813599 4.497154 4.859833 0.990788 4.270285 5.087939 2.709447 3.134622 3.596273 2.991322 3.950536 4.159727 4.803915 4.538982 0.000000 3.466413 3.873220 2.496733 5.454597 5.643828 1.566760 5.054047 5.827605 3.200678 3.653227 4.367402 3.661454 4.775914 5.070608 5.766014 5.474123 0.964729 0.000000 2.817021 1.856084 3.101833 1.844268 4.605210 4.399556 4.076834 4.599217 5.196248 5.378157 3.490462 4.659123 3.878491 3.356658 2.804700 3.124365 4.044612 4.892093 0.000000 3.049789 2.209162 3.015404 2.253413 4.120104 3.858219 4.430668 5.098880 4.698446 5.047022 3.831621 4.145937 3.377380 3.095048 3.096218 3.471995 3.504626 4.326600 0.987518 0.000000 3.524833 2.551109 3.868060 2.564719 5.310589 5.254633 4.923906 5.351009 6.119299 6.334785 4.325840 5.565654 4.664067 4.161794 3.540702 3.942963 4.810301 5.592003 0.964635 1.566912 0.000000 4.457041 4.984485 4.230289 5.020123 5.011703 3.622884 2.742344 3.323876 2.784921 1.804313 3.211977 3.171415 4.438796 4.270390 4.500024 3.745404 4.351507 4.862548 6.031192 5.980018 6.984599 0.000000 3.715381 4.215230 3.662945 4.286669 4.929348 3.589432 1.764518 2.361925 3.082563 2.191320 2.300177 3.288919 4.274200 3.914922 3.815814 2.965669 4.163923 4.790955 5.302697 5.376351 6.235262 0.983748 0.000000 4.619637 5.295683 4.364117 5.726661 5.870365 3.826360 3.192375 3.640072 3.243226 2.315961 3.522866 3.826336 5.246914 5.115546 5.296433 4.487454 4.474307 4.827895 6.558721 6.512300 7.499214 0.964978 1.548037 0.000000 3.841905 3.334396 3.333768 3.423007 3.522584 3.042302 5.132691 5.977063 3.839933 4.490307 4.588506 3.327031 2.811793 3.084250 3.953103 4.300142 2.818394 3.504122 2.735265 1.766165 3.270387 5.870290 5.532635 6.382008 0.000000 4.087860 3.618424 3.608452 3.103564 2.547063 2.984257 4.826097 5.714652 3.323962 3.967490 4.457434 2.632735 1.854125 2.247539 3.422006 3.828657 3.075982 3.846438 2.985499 2.136112 3.643555 5.371369 5.091535 5.988809 0.978404 0.000000 3.315467 3.034028 2.629084 3.712204 3.925069 2.207221 4.796563 5.653043 3.326582 3.963436 4.173717 3.045881 3.093227 3.371624 4.192896 4.320682 1.858767 2.530873 3.023470 2.170386 3.668612 5.351811 5.054803 5.749057 0.978494 1.537004 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3753,1.2426,-1.9582;-1.1903,1.3326,-1.4252;-.241,.2736,-2.0203;-1.3432,1.533,1.1776;-.4897,-1.4572,2.9707;.5621,-1.7417,-1.1675;1.435,2.0378,-.0953;1.6979,2.9511,-.2644;1.5324,-1.9823,.2413;2.2065,-1.2685,.2336;.8226,1.7883,-.8332;.8963,-1.7256,.9406;-.4471,-1.1817,2.047;-.4605,-.193,2.05;-.5849,1.5345,1.7959;.1781,1.7721,1.2304;-.1001,-1.5285,-1.873;.0744,-2.1333,-2.604;-2.5541,1.2004,-.1731;-2.6027,.2145,-.1464;-3.4585,1.521,-.2727;3.3674,.1118,.1817;2.7327,.8498,.0394;3.8901,.0681,-.6283;-2.2666,-1.5177,-.0703;-1.7205,-1.5165,.7415;-1.608,-1.6044,-.7888; 0.8082521 0.6461339 0.5852868 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= 306 RedAO= T EigKep= 2.65D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330711064974 -688.330711065 1 6.859675140042e+02 -2.851473939470e+03 8.651895468564e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.8460 158.02 0.0242 0.000 45 46 0.68586 -688.042376274 2 Singlet-A 7.8800 157.34 0.0212 0.000 43 46 0.10719 44 46 0.67938 3 Singlet-A 7.9258 156.43 0.0331 0.000 42 46 -0.18712 43 46 0.64287 43 47 0.10154 44 46 -0.10317 4 Singlet-A 7.9457 156.04 0.0443 0.000 42 46 0.65952 43 46 0.18504 5 Singlet-A 8.0380 154.25 0.0586 0.000 41 46 0.66509 41 47 -0.17356 6 Singlet-A 8.0871 153.31 0.0218 0.000 37 47 0.10662 39 46 -0.18123 40 46 0.64872 7 Singlet-A 8.1254 152.59 0.1586 0.000 39 46 0.63981 40 46 0.17911 8 Singlet-A 8.1497 152.13 0.0874 0.000 37 46 -0.24192 38 46 0.62373 39 49 -0.11613 9 Singlet-A 8.1848 151.48 0.1381 0.000 37 46 0.62380 38 46 0.23249 40 47 0.10658 10 Singlet-A 8.8869 139.51 0.0110 0.000 41 46 -0.16388 41 47 -0.27243 41 50 0.11220 44 47 0.14906 45 47 0.56239 45 50 -0.12506 11 Singlet-A 8.9615 138.35 0.0062 0.000 44 47 0.62127 45 47 -0.22150 12 Singlet-A 9.0089 137.62 0.0293 0.000 37 46 -0.10540 37 47 0.14686 38 47 0.13094 40 47 0.14378 42 47 0.49434 42 48 -0.12639 43 47 0.30609 13 Singlet-A 9.0267 137.35 0.0328 0.000 42 47 -0.25864 43 46 -0.11149 43 47 0.59194 44 47 -0.10008 14 Singlet-A 9.0286 137.32 0.0136 0.000 36 46 0.14811 41 46 0.11253 41 47 0.52387 41 50 -0.13761 44 47 0.16929 45 47 0.29974 15 Singlet-A 9.0764 136.60 0.0225 0.000 36 46 -0.10061 37 48 0.11998 38 47 -0.17611 39 49 0.12996 40 47 -0.28100 42 47 0.25089 42 48 0.17932 43 48 -0.14244 44 48 -0.10501 45 48 0.36963 16 Singlet-A 9.0985 136.27 0.0183 0.000 37 47 0.26625 38 47 0.14710 38 48 -0.12329 40 47 0.18612 42 47 -0.25594 43 48 -0.10555 45 48 0.40499 45 49 0.13268 17 Singlet-A 9.1026 136.21 0.0138 0.000 36 46 0.32484 37 47 -0.19472 38 49 -0.12642 39 48 0.11697 41 49 0.10227 42 47 0.11056 43 48 0.20154 43 49 -0.15390 44 47 -0.10692 45 49 0.34975 18 Singlet-A 9.1108 136.09 0.0259 0.000 37 47 -0.11862 37 49 -0.11044 38 47 -0.11565 38 49 0.17273 39 47 -0.19290 39 48 -0.12891 39 49 0.19514 40 47 0.19962 40 48 0.13762 41 48 0.11505 43 49 0.17950 44 48 0.34242 44 49 -0.12585 45 48 0.13658 19 Singlet-A 9.1235 135.90 0.0247 0.000 37 47 0.11641 38 46 -0.10544 38 48 0.13584 38 49 0.15664 39 48 -0.15638 39 49 -0.18941 40 47 -0.16439 40 48 -0.24506 42 48 -0.11800 42 49 -0.17529 43 48 0.24564 43 49 0.18347 45 48 0.18664 45 49 0.10978 20 Singlet-A 9.1575 135.39 0.0101 0.000 36 46 -0.13993 39 48 0.10664 40 47 -0.23761 42 48 -0.21571 43 49 -0.17271 44 48 0.51060 PT3968.600S Sat Oct 1 07:51:08 2022 -19.12914 -19.12804 -19.12755 -19.12655 -19.12217 -19.11549 -19.11531 -19.11529 -19.11218 -1.02836 -1.02045 -1.01714 -1.01642 -1.00917 -1.00139 -0.99967 -0.99427 -0.98978 -0.54286 -0.53860 -0.53830 -0.53733 -0.53171 -0.52513 -0.52241 -0.52140 -0.51986 -0.44434 -0.42761 -0.41724 -0.40866 -0.40627 -0.38871 -0.38694 -0.38613 -0.36479 -0.32801 -0.32744 -0.32624 -0.32564 -0.32246 -0.31913 -0.31785 -0.31676 -0.31505 0.00502 0.04078 0.04828 0.05091 0.07236 0.09139 0.09474 0.10125 0.10489 0.11578 0.12397 0.13186 0.14040 0.14170 0.15134 0.15563 0.15726 0.16951 0.17167 0.18173 0.19660 0.20290 0.20784 0.20969 0.21232 0.21798 0.22857 0.23209 0.23699 0.24194 0.24855 0.25708 0.26110 0.26317 0.26787 0.27268 0.27675 0.28287 0.28687 0.29144 0.29460 0.29884 0.30016 0.30439 0.32447 0.33970 0.36951 0.43465 0.44546 0.45879 0.45924 0.47296 0.48671 0.49302 0.51608 0.52802 0.53245 0.54618 0.56252 0.56663 0.57692 0.58471 0.59319 0.60391 0.60587 0.62224 0.62614 0.63803 0.65142 0.66621 0.67410 0.67682 0.93793 0.94177 0.95039 0.96729 0.97351 0.98729 1.00063 1.00411 1.00702 1.01983 1.02947 1.03678 1.04321 1.04663 1.06231 1.06993 1.07510 1.07972 1.08261 1.09032 1.09631 1.11506 1.11917 1.12384 1.13026 1.14396 1.17118 1.22038 1.23516 1.24436 1.27157 1.28957 1.29663 1.29972 1.30838 1.31453 1.32184 1.33804 1.35442 1.35730 1.37924 1.39155 1.39847 1.42100 1.43063 1.44505 1.46343 1.47726 1.49052 1.49491 1.49902 1.53996 1.54587 1.56277 1.57321 1.59264 1.60017 1.62453 1.64197 1.65171 1.68708 1.69094 1.71041 1.71919 1.75782 1.76013 1.78462 1.79231 1.79937 1.81938 1.83419 1.84473 2.02499 2.04113 2.05074 2.05279 2.05846 2.18659 2.20848 2.24427 2.27699 2.30682 2.34561 2.35082 2.35768 2.37059 2.40010 2.41983 2.42864 2.46349 2.52674 2.54712 2.55350 2.57681 2.60245 2.67772 2.68356 2.69050 2.71367 2.72924 2.73874 2.76393 2.77427 2.79738 2.82135 2.83972 2.85196 2.86859 3.06440 3.07539 3.08701 3.09180 3.09718 3.10269 3.10922 3.11312 3.11800 3.13079 3.14431 3.16050 3.16140 3.16728 3.17015 3.18402 3.19086 3.20974 3.29502 3.30285 3.30413 3.32266 3.33088 3.34589 3.35827 3.37012 3.39854 3.67509 3.69767 3.70342 3.71145 3.72023 3.73728 3.75008 3.75087 3.76653 3.89963 3.91602 3.91960 3.92818 3.93432 3.93752 3.94244 3.95102 3.96073 5.00411 5.01057 5.01878 5.02297 5.02863 5.03716 5.04638 5.06586 5.07357 5.37225 5.38611 5.42195 5.43537 5.44053 5.46468 5.47890 5.48739 5.50531 5.65107 5.66520 5.67126 5.67644 5.67867 5.69265 5.71325 5.75182 5.76232 49.87951 49.91304 49.92130 49.92320 49.92524 49.93077 49.93641 49.95245 49.97688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.733805 0.367683 0.387095 0.373314 0.349884 0.401928 -0.757873 0.338949 -0.774182 0.410327 0.412860 0.379819 -0.773507 0.410544 -0.738116 0.377605 -0.770968 0.352347 -0.778560 0.399539 0.359524 -0.744592 0.417654 0.317247 -0.716002 0.367199 0.364089 0.00000 -0.2115 2.0751 -2.0943 2.9558 -58.3961 -61.6597 -58.5544 0.9866 -9.3820 -0.1501 1.1406 -2.1229 0.9823 0.9866 -9.3820 -0.1501 -21.7127 41.9911 16.1967 11.9503 52.4613 -36.6138 4.1089 -55.4484 -18.4292 6.5510 -1067.4159 -808.9576 -592.6109 -104.3367 -113.8872 67.2455 7.2191 -27.1712 1.5440 -349.8103 -311.0766 -234.7349 -13.3101 -13.8702 19.2460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307111 RMSD=2.712e-09 PG=C01 [X(H18O9)] 0 2.1519091396 0.5031010797 -0.7826885152 0 1.556542902 1.1547619492 -1.2038618576 0 1.7470334418 -0.3618727719 -1.0032328893 0 -0.5342013425 2.2923331013 -0.1209294646 0 -3.3188832571 0.0986236754 0.4428707734 0 0.2205169344 -2.0740721573 -0.5887265017 0 1.454724927 0.9117208477 1.810912803 0 2.1201164858 1.459594333 2.2455131372 0 -0.8294774434 -2.2484765108 0.7718519469 0 -0.2977477597 -2.0039662382 1.5601485214 0 1.7895602217 0.7517859883 0.8920980412 0 -1.4345259991 -1.4918556319 0.6270344312 0 -2.4047934643 -0.0209874505 0.1581579716 0 -1.9114770854 0.7808685711 0.4604519506 0 -0.8594818847 2.1408652172 0.7893239433 0 -0.0846586079 1.7663380487 1.2558746754 0 0.7499177682 -1.8268516743 -1.3888996645 0 1.0924539796 -2.6507461148 -1.7557350637 0 0.1194379106 2.1428829476 -1.8389942183 0 -0.4123256491 1.3835622719 -2.1793640237 0 0.1422217768 2.8036325688 -2.5414268338 0 0.7263418158 -1.4749662015 2.9482926684 0 1.0612693387 -0.62415883 2.5853737259 0 1.5027465184 -2.0439625916 3.0162715327 0 -1.2673904867 -0.1444585473 -2.4103529474 0 -1.8050686958 -0.1262645794 -1.5931351979 0 -0.555121041 -0.7820084334 -2.2014203198 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1519,.5031,-.7827;1.5565,1.1548,-1.2039;1.747,-.3619,-1.0032;-.5342,2.2923,-.1209;-3.3189,.0986,.4429;.2205,-2.0741,-.5887;1.4547,.9117,1.8109;2.1201,1.4596,2.2455;-.8295,-2.2485,.7719;-.2977,-2.004,1.5601;1.7896,.7518,.8921;-1.4345,-1.4919,.627;-2.4048,-.021,.1582;-1.9115,.7809,.4605;-.8595,2.1409,.7893;-.0847,1.7663,1.2559;.7499,-1.8269,-1.3889;1.0925,-2.6507,-1.7557;.1194,2.1429,-1.839;-.4123,1.3836,-2.1794;.1422,2.8036,-2.5414;.7263,-1.475,2.9483;1.0613,-.6242,2.5854;1.5027,-2.044,3.0163;-1.2674,-.1445,-2.4104;-1.8051,-.1263,-1.5931;-.5551,-.782,-2.2014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 612.0023105133 27 27 27 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) -0.0260522894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978013 0.000000 0.980175 1.541661 0.000000 3.294612 2.614961 3.609335 0.000000 5.620958 5.253279 5.288363 3.589524 0.000000 3.226410 3.548060 2.331029 4.455775 4.279270 0.000000 2.716579 3.026269 3.102725 3.097407 5.031898 4.024487 0.000000 3.175830 3.508379 3.743165 3.652247 5.889353 4.912046 0.965292 0.000000 4.344703 4.602018 3.653575 4.637154 3.437186 1.727449 4.035353 4.962013 0.000000 4.216052 4.588650 3.667223 4.619537 3.846616 2.211601 3.411052 4.279257 0.981801 0.000000 1.731488 2.147029 2.198710 2.966375 5.169586 3.555308 0.990916 1.562688 3.984394 3.520982 0.000000 4.339319 4.393547 3.749260 3.961075 2.472720 2.134530 3.940370 4.895510 0.979557 1.557313 3.936867 0.000000 4.682243 4.350824 4.324662 2.988052 0.964846 3.415443 4.300863 5.198460 2.796417 3.215186 4.327638 1.823381 0.000000 4.258364 3.864829 4.102795 2.125892 1.564148 3.714413 3.629350 4.461038 3.231814 3.401288 3.726237 2.328198 0.988795 0.000000 3.771203 3.283651 4.033718 0.978423 3.215499 4.564112 2.812471 3.385650 4.389479 4.253157 2.992913 3.681532 2.731294 1.750555 0.000000 3.279290 3.019581 3.603879 1.540892 3.728600 4.271351 1.846115 2.436085 4.111906 3.788560 2.162023 3.582375 3.127705 2.222861 0.978924 0.000000 2.785992 3.094334 1.813599 4.497154 4.859833 0.990788 4.270285 5.087939 2.709447 3.134622 3.596273 2.991322 3.950536 4.159727 4.803915 4.538982 0.000000 3.466413 3.873220 2.496733 5.454597 5.643828 1.566760 5.054047 5.827605 3.200678 3.653227 4.367402 3.661454 4.775914 5.070608 5.766014 5.474123 0.964729 0.000000 2.817021 1.856084 3.101833 1.844268 4.605210 4.399556 4.076834 4.599217 5.196248 5.378157 3.490462 4.659123 3.878491 3.356658 2.804700 3.124365 4.044612 4.892093 0.000000 3.049789 2.209162 3.015404 2.253413 4.120104 3.858219 4.430668 5.098880 4.698446 5.047022 3.831621 4.145937 3.377380 3.095048 3.096218 3.471995 3.504626 4.326600 0.987518 0.000000 3.524833 2.551109 3.868060 2.564719 5.310589 5.254633 4.923906 5.351009 6.119299 6.334785 4.325840 5.565654 4.664067 4.161794 3.540702 3.942963 4.810301 5.592003 0.964635 1.566912 0.000000 4.457041 4.984485 4.230289 5.020123 5.011703 3.622884 2.742344 3.323876 2.784921 1.804313 3.211977 3.171415 4.438796 4.270390 4.500024 3.745404 4.351507 4.862548 6.031192 5.980018 6.984599 0.000000 3.715381 4.215230 3.662945 4.286669 4.929348 3.589432 1.764518 2.361925 3.082563 2.191320 2.300177 3.288919 4.274200 3.914922 3.815814 2.965669 4.163923 4.790955 5.302697 5.376351 6.235262 0.983748 0.000000 4.619637 5.295683 4.364117 5.726661 5.870365 3.826360 3.192375 3.640072 3.243226 2.315961 3.522866 3.826336 5.246914 5.115546 5.296433 4.487454 4.474307 4.827895 6.558721 6.512300 7.499214 0.964978 1.548037 0.000000 3.841905 3.334396 3.333768 3.423007 3.522584 3.042302 5.132691 5.977063 3.839933 4.490307 4.588506 3.327031 2.811793 3.084250 3.953103 4.300142 2.818394 3.504122 2.735265 1.766165 3.270387 5.870290 5.532635 6.382008 0.000000 4.087860 3.618424 3.608452 3.103564 2.547063 2.984257 4.826097 5.714652 3.323962 3.967490 4.457434 2.632735 1.854125 2.247539 3.422006 3.828657 3.075982 3.846438 2.985499 2.136112 3.643555 5.371369 5.091535 5.988809 0.978404 0.000000 3.315467 3.034028 2.629084 3.712204 3.925069 2.207221 4.796563 5.653043 3.326582 3.963436 4.173717 3.045881 3.093227 3.371624 4.192896 4.320682 1.858767 2.530873 3.023470 2.170386 3.668612 5.351811 5.054803 5.749057 0.978494 1.537004 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3753,1.2426,-1.9582;-1.1903,1.3326,-1.4252;-.241,.2736,-2.0203;-1.3432,1.533,1.1776;-.4897,-1.4572,2.9707;.5621,-1.7417,-1.1675;1.435,2.0378,-.0953;1.6979,2.9511,-.2644;1.5324,-1.9823,.2413;2.2065,-1.2685,.2336;.8226,1.7883,-.8332;.8963,-1.7256,.9406;-.4471,-1.1817,2.047;-.4605,-.193,2.05;-.5849,1.5345,1.7959;.1781,1.7721,1.2304;-.1001,-1.5285,-1.873;.0744,-2.1333,-2.604;-2.5541,1.2004,-.1731;-2.6027,.2145,-.1464;-3.4585,1.521,-.2727;3.3674,.1118,.1817;2.7327,.8498,.0394;3.8901,.0681,-.6283;-2.2666,-1.5177,-.0703;-1.7205,-1.5165,.7415;-1.608,-1.6044,-.7888; 0.8082521 0.6461339 0.5852868 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= 513 RedAO= T EigKep= 1.50D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337817582686 -688.354587765934 -0.016770183248 -688.354658101861 -0.000070335927 -688.354670530650 -0.000012428789 -688.354677261758 -0.000006731108 -688.354677317298 -0.000000055541 -688.354677328119 -0.000000010820 -688.354677328518 -0.000000000399 -688.354677329 8 6.859077117927e+02 -2.851660479740e+03 8.654119230742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1110.100S Sat Oct 1 07:53:28 2022 -19.12876 -19.12768 -19.12724 -19.12624 -19.12203 -19.11545 -19.11527 -19.11524 -19.11204 -1.02743 -1.01951 -1.01621 -1.01552 -1.00816 -1.00037 -0.99869 -0.99324 -0.98876 -0.54178 -0.53754 -0.53724 -0.53624 -0.53065 -0.52415 -0.52142 -0.52042 -0.51884 -0.44442 -0.42770 -0.41726 -0.40880 -0.40638 -0.38892 -0.38710 -0.38625 -0.36503 -0.32822 -0.32768 -0.32647 -0.32580 -0.32272 -0.31936 -0.31811 -0.31699 -0.31532 0.00402 0.03914 0.04646 0.04895 0.07053 0.08992 0.09319 0.10000 0.10431 0.11464 0.12289 0.13110 0.13817 0.13997 0.14964 0.15422 0.15584 0.16800 0.17020 0.17953 0.19396 0.20009 0.20479 0.20695 0.20923 0.21443 0.22289 0.22808 0.23379 0.23811 0.24447 0.25540 0.25612 0.25804 0.26494 0.27047 0.27492 0.27750 0.28218 0.28688 0.28854 0.29523 0.29645 0.30015 0.31874 0.32997 0.35560 0.39239 0.42285 0.43746 0.44650 0.45467 0.46127 0.47104 0.49219 0.49883 0.50033 0.50759 0.51366 0.52137 0.53202 0.54273 0.54534 0.55360 0.55901 0.56262 0.56946 0.57939 0.58011 0.59394 0.60165 0.60844 0.63302 0.64643 0.65782 0.66495 0.66586 0.68070 0.69012 0.69546 0.70373 0.71289 0.73272 0.74037 0.75095 0.77626 0.79173 0.80288 0.82823 0.83556 0.83707 0.84497 0.85352 0.85687 0.86169 0.86697 0.88031 0.88937 0.89395 0.89559 0.90335 0.90529 0.91270 0.92202 0.93726 0.93820 0.94407 0.95027 0.95679 0.97342 0.97499 0.98038 0.99314 0.99720 1.00097 1.00938 1.02150 1.02643 1.03545 1.04326 1.05416 1.05672 1.06284 1.07266 1.07544 1.08875 1.09256 1.09465 1.10941 1.12130 1.12749 1.13024 1.13717 1.14575 1.16957 1.17108 1.19417 1.20152 1.21076 1.21537 1.22898 1.24119 1.24662 1.25479 1.26120 1.27566 1.28571 1.30045 1.30691 1.31799 1.33466 1.34130 1.36174 1.37207 1.38710 1.39829 1.40953 1.41682 1.42642 1.43343 1.44853 1.46533 1.48407 1.48857 1.50082 1.51989 1.52719 1.53905 1.54599 1.54726 1.56097 1.57685 1.58367 1.58961 1.59851 1.61098 1.63892 1.66462 1.71039 1.71256 1.72812 1.73827 1.76870 1.79379 1.80815 1.82111 1.84818 1.89353 1.92059 1.92114 2.00406 2.02713 2.06499 2.09498 2.11284 2.15240 2.16493 2.19512 2.21935 2.23065 2.23450 2.25538 2.26767 2.30876 2.33225 2.34236 2.35967 2.69386 2.71605 2.72592 2.72905 2.73654 2.75741 2.76572 2.77709 2.78950 2.81488 2.83465 2.87266 2.88668 2.90321 2.92861 2.98227 2.99802 3.04497 3.07779 3.11057 3.11714 3.15909 3.18187 3.18658 3.20130 3.21129 3.22729 3.23782 3.24220 3.26811 3.29383 3.31037 3.32426 3.33019 3.33289 3.36205 3.37289 3.38032 3.38762 3.40298 3.40735 3.41623 3.42570 3.43052 3.44084 3.45253 3.46517 3.47159 3.48308 3.49119 3.49887 3.50885 3.51402 3.52548 3.53740 3.55128 3.55224 3.55601 3.58210 3.59537 3.60855 3.62148 3.62938 3.79372 3.81360 3.83143 3.83862 3.84114 3.93730 3.95283 3.96948 3.97667 4.02893 4.04581 4.05344 4.05787 4.06391 4.10858 4.14468 4.15022 4.16306 4.17096 4.18473 4.19090 4.20330 4.22121 4.23048 4.24430 4.27208 4.28511 4.31631 4.33336 4.35294 4.36365 4.36800 4.37964 4.38767 4.39780 4.41071 4.63993 4.64401 4.64702 4.65081 4.65888 4.73071 4.74597 4.75887 4.79489 4.83868 4.85142 4.86128 4.86698 4.88022 4.88712 4.89332 4.91261 4.92466 5.03275 5.04187 5.04573 5.05026 5.06089 5.14450 5.15273 5.16795 5.17077 5.18929 5.20855 5.21287 5.22283 5.22617 5.24363 5.26354 5.26988 5.27913 5.29122 5.29305 5.30515 5.31292 5.32654 5.34242 5.34846 5.35493 5.35860 5.37339 5.38228 5.39445 5.39674 5.40776 5.41759 5.42352 5.43796 5.44889 5.45624 5.45870 5.47099 5.47190 5.48133 5.52191 5.54024 5.54566 5.56874 5.57338 5.58071 5.58398 5.59326 5.59734 5.60080 5.60784 5.60853 5.61474 5.63598 5.66810 5.67674 5.69385 5.72112 5.73431 5.75453 5.75804 5.77117 5.78960 5.81223 5.82975 5.86787 5.89619 5.90953 5.93508 5.95151 5.96061 6.93364 6.94561 6.95537 6.96480 6.97515 6.99354 7.00402 7.00961 7.01834 7.02781 7.04015 7.06074 7.06585 7.07163 7.11392 7.11577 7.12564 7.19221 14.36311 14.37093 14.37543 14.37852 14.38294 14.38954 14.39194 14.39620 14.40131 14.40196 14.40826 14.41104 14.41900 14.42109 14.43106 14.43741 14.45286 14.45706 14.46041 14.47239 14.47927 14.48443 14.48831 14.50398 14.51523 14.51629 14.52262 14.66707 14.67088 14.67691 14.67837 14.68349 14.69128 14.70046 14.70279 14.71104 15.05102 15.05960 15.06390 15.06623 15.06686 15.07595 15.08336 15.08565 15.09039 50.00967 50.02433 50.03450 50.03929 50.04175 50.07028 50.07942 50.09124 50.10596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.828864 0.393229 0.421864 0.394923 0.313761 0.477590 -0.792305 0.296596 -0.878543 0.454645 0.495116 0.429516 -0.771711 0.472753 -0.823090 0.416637 -0.776183 0.314708 -0.747263 0.441050 0.321306 -0.805955 0.495376 0.295568 -0.795789 0.394324 0.390741 -0.00000 -0.2144 2.0035 -1.9901 2.8320 -57.7359 -60.8589 -57.8621 0.9063 -8.9996 -0.1114 1.0830 -2.0399 0.9569 0.9063 -8.9996 -0.1114 -21.4506 40.7660 15.9269 11.6089 50.4719 -35.1995 4.0309 -53.9217 -18.0137 6.5228 -1057.3762 -802.9220 -585.8732 -103.3507 -108.8722 65.0407 6.5996 -27.2145 1.8788 -345.3272 -310.0296 -231.3377 -12.5406 -13.3947 19.1370 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3546773 RMSD=7.832e-09 Dipole=1.025363,0.4026058,-0.1673604 Quadrupole=3.0978385,0.9711563,-4.0689948,-4.1553284,3.9352197,-0.8104862 PG=C01 [X(H18O9)] 0 2.1519091396 0.5031010797 -0.7826885152 0 1.556542902 1.1547619492 -1.2038618576 0 1.7470334418 -0.3618727719 -1.0032328893 0 -0.5342013425 2.2923331013 -0.1209294646 0 -3.3188832571 0.0986236754 0.4428707734 0 0.2205169344 -2.0740721573 -0.5887265017 0 1.454724927 0.9117208477 1.810912803 0 2.1201164858 1.459594333 2.2455131372 0 -0.8294774434 -2.2484765108 0.7718519469 0 -0.2977477597 -2.0039662382 1.5601485214 0 1.7895602217 0.7517859883 0.8920980412 0 -1.4345259991 -1.4918556319 0.6270344312 0 -2.4047934643 -0.0209874505 0.1581579716 0 -1.9114770854 0.7808685711 0.4604519506 0 -0.8594818847 2.1408652172 0.7893239433 0 -0.0846586079 1.7663380487 1.2558746754 0 0.7499177682 -1.8268516743 -1.3888996645 0 1.0924539796 -2.6507461148 -1.7557350637 0 0.1194379106 2.1428829476 -1.8389942183 0 -0.4123256491 1.3835622719 -2.1793640237 0 0.1422217768 2.8036325688 -2.5414268338 0 0.7263418158 -1.4749662015 2.9482926684 0 1.0612693387 -0.62415883 2.5853737259 0 1.5027465184 -2.0439625916 3.0162715327 0 -1.2673904867 -0.1444585473 -2.4103529474 0 -1.8050686958 -0.1262645794 -1.5931351979 0 -0.555121041 -0.7820084334 -2.2014203198