Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF28 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:1.7315,-1.715,-.6065;1.0822,-1.8221,-1.3453;2.4467,-2.3338,-.7834;-1.1265,-.9832,1.6214;.8684,-2.1982,2.4141;.273,-1.0001,-3.0772;-1.0252,2.0893,1.441;-1.2466,2.8641,1.9661;-.6844,1.8758,-1.3333;-.8456,2.106,-.3999;-.0961,1.8503,1.679;-1.1841,1.0477,-1.4428;.6057,-1.4773,1.8338;1.0152,-1.6685,.9603;-1.9865,-.5569,1.4373;-1.7926,.3929,1.5405;-.058,-1.7595,-2.5863;-.8427,-1.4102,-2.1102;1.9632,1.1085,-.8568;1.0457,1.3475,-1.1026;1.9661,.1354,-.8468;-2.0814,-.5916,-1.2322;-3.0004,-.6558,-1.5093;-2.0853,-.6329,-.2414;1.4873,1.232,1.8833;1.7516,1.2572,.9386;1.2622,.2957,2.0265; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211467/Gau-29243.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211467/" 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 CONF28 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 1 2 4 4 5 6 7 7 7 7 9 9 9 11 12 13 13 15 15 17 18 19 19 19 22 22 25 25 2 3 14 21 17 13 15 13 17 8 10 11 16 10 12 20 25 22 14 27 16 24 18 22 20 21 26 23 24 26 27 0.9894 0.9621 1.7234 1.8806 1.6864 1.8138 0.9774 0.962 0.9629 0.9618 1.8496 0.9884 1.8645 0.9748 0.9733 1.8236 1.712 1.8807 0.9835 1.9004 0.9749 1.6833 0.9821 1.7249 0.9795 0.9732 1.8139 0.962 0.9916 0.9813 0.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 14 8 8 8 10 10 11 10 10 12 4 4 4 5 5 14 4 4 16 7 2 2 6 20 20 21 12 12 12 18 18 23 11 11 26 13 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 14 21 14 21 21 10 11 16 11 16 16 12 20 20 5 14 27 14 27 27 16 24 24 15 6 18 18 21 26 26 18 23 24 23 24 24 26 27 27 25 106.3177 114.1424 95.3338 119.566 121.1065 98.1314 123.9439 106.244 127.5226 98.6604 95.8137 98.8583 102.9312 95.978 104.7597 122.3819 110.2767 95.0269 106.0469 122.9304 97.3322 103.2999 102.6979 99.2787 164.2883 99.9032 101.3411 103.9688 104.4344 96.8389 94.1338 90.8032 118.7916 98.6289 120.5112 119.4453 106.3434 97.1792 98.6859 103.2129 164.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 13 7 7 9 1 17 9 1 15 19 1 13 7 7 9 1 17 9 1 15 19 2 4 10 11 12 14 18 20 21 24 26 2 4 10 11 12 14 18 20 21 24 26 17 15 9 25 22 13 22 19 19 22 25 17 15 9 25 22 13 22 19 19 22 25 4 6 1 4 1 9 5 2 6 1 10 4 6 1 4 1 9 5 2 6 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8542 165.9205 173.1399 174.9641 171.7117 178.1836 183.2793 181.2992 177.9002 173.3418 171.972 189.9308 175.3788 172.9855 167.5565 185.1256 171.765 187.1428 169.3978 185.7766 171.1514 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 D74 D75 2 2 2 3 3 3 21 21 21 3 3 14 14 21 21 2 2 3 3 14 14 8 8 11 11 16 16 8 8 10 10 16 16 10 10 12 12 10 10 10 20 20 20 5 5 14 14 27 27 8 10 11 4 5 14 4 24 4 4 4 16 16 16 2 2 2 6 6 6 20 20 21 21 11 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 25 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 25 25 25 25 25 25 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 16 16 16 27 27 27 16 16 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 4 5 27 4 5 27 4 5 27 6 18 6 18 6 18 20 26 20 26 20 26 12 20 12 20 12 20 26 27 26 27 26 27 21 26 21 26 18 23 24 18 23 24 16 24 16 24 16 24 15 15 15 25 25 25 7 7 12 18 23 12 18 23 12 23 24 12 23 24 11 27 11 27 13 13 -19.547 117.9925 -115.4213 -149.9723 -12.4328 114.1533 78.4379 -144.0226 -17.4365 -96.8538 157.443 125.7663 20.0632 26.7731 -78.93 35.735 132.5312 149.696 -113.5078 -79.1503 17.6459 -136.1922 118.8656 107.1824 2.2402 8.0619 -96.8803 -125.4715 130.5958 4.1187 -99.814 100.3474 -3.5854 102.6832 7.7799 -1.7568 -96.6601 -135.8915 95.8716 -16.1306 -38.6296 -166.8665 81.1313 132.317 -126.8478 -99.8704 0.9648 -1.5567 99.2785 -168.6352 49.5637 -50.169 -58.2637 167.5085 52.9643 47.9094 -57.6051 -87.8584 5.7655 149.5082 17.5127 111.1366 -105.1206 78.1858 -158.4486 -20.5193 -23.5771 99.7885 -122.2822 -6.6932 92.5675 -111.3359 -12.0752 58.6755 -40.864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 617.5736659836 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= 2.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 33 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00045 0.00220 0.00327 0.00419 0.00484 0.00596 0.00669 0.00776 0.00900 0.00974 0.01030 0.01246 0.01389 0.01575 0.02131 0.02374 0.02570 0.02930 0.03063 0.03355 0.03531 0.03794 0.03937 0.04023 0.04090 0.04231 0.04483 0.04581 0.04829 0.04872 0.04978 0.05106 0.05298 0.05388 0.05586 0.05731 0.05777 0.05915 0.05985 0.06212 0.06339 0.06394 0.06760 0.06848 0.06950 0.06975 0.07144 0.07488 0.07681 0.08001 0.08374 0.08566 0.09729 0.10121 0.11368 0.13089 0.39218 0.39760 0.41389 0.46773 0.47475 0.47886 0.48559 0.49227 0.49259 0.50059 0.50981 0.51672 0.53750 0.55010 0.55072 0.55183 0.55297 0.62471 -5.22378457e-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 A63 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 D74 D75 1.86813 1.82387 3.32603 3.48705 3.28086 3.43539 1.85195 1.82321 1.82420 1.82304 3.51021 1.86685 3.51434 1.84685 1.84831 3.45652 3.32943 3.50482 1.86162 3.54256 1.84791 3.26726 1.86134 3.32603 1.85527 1.84832 3.45702 1.82405 1.87313 1.85761 1.84690 1.85621 1.93106 1.89939 2.02786 2.08215 1.66060 2.27232 1.86051 2.21048 1.75819 1.56061 1.68658 1.81253 1.69661 1.79506 2.13443 1.88826 1.58860 1.85503 2.20848 1.73858 1.81360 1.84412 1.77498 2.91048 1.91479 1.76761 1.83599 1.83194 1.68715 1.67702 1.93242 2.04646 1.63952 2.02023 1.93149 1.85098 1.69877 1.75376 1.79839 2.86052 3.01584 3.10762 2.90723 2.97849 3.03612 2.96748 3.04403 3.17448 3.20081 3.06803 3.02865 3.07683 3.28495 3.11629 2.98512 2.97878 3.18355 3.09019 3.26053 3.00242 3.26331 2.97508 -0.62814 1.72390 -2.23784 -2.78788 -0.43585 1.88560 1.30702 -2.62413 -0.30268 -1.22268 -3.14048 2.82394 0.90615 1.06694 -0.85086 0.55020 2.24824 2.71687 -1.86827 -1.42276 0.27528 -2.29676 2.18576 1.84855 0.04789 0.16908 -1.63158 -2.31838 2.15299 0.10270 -1.70912 1.66470 -0.14712 1.79175 0.09892 -0.04970 -1.74253 -2.23570 1.62530 -0.27446 -0.51155 -2.93373 1.44969 2.32670 -2.13015 -1.77199 0.05434 -0.03366 1.79268 -2.79689 0.99336 -0.76491 -1.15996 2.80707 0.73621 0.74759 -1.16510 -1.57795 0.37472 2.63154 0.29216 2.24482 -1.78154 0.89607 -2.98582 -0.87552 -1.08156 1.31973 -2.85315 -0.11447 1.65007 -1.95276 -0.18823 1.24746 -0.50034 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 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 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-0.00025 0.00005 -0.00005 0.00033 -0.00007 -0.00004 0.00001 -0.00002 0.00019 0.00000 0.00005 -0.00019 -0.00006 0.00019 0.00000 -0.00025 0.00024 0.00001 -0.00004 0.00024 -0.00017 0.00010 -0.00045 -0.00062 -0.00054 -0.00037 -0.00054 -0.00046 -0.00030 -0.00046 -0.00039 0.00029 0.00025 0.00054 0.00049 0.00052 0.00048 0.00016 -0.00002 0.00052 0.00035 0.00037 0.00019 -0.00045 -0.00030 -0.00017 -0.00002 -0.00010 0.00005 -0.00006 -0.00011 -0.00020 -0.00025 -0.00001 -0.00005 -0.00039 -0.00022 -0.00036 -0.00019 0.00012 -0.00002 0.00008 0.00030 0.00016 0.00026 0.00001 0.00002 -0.00029 -0.00028 -0.00034 -0.00034 -0.00051 -0.00080 -0.00067 0.00163 0.00152 0.00166 0.00084 0.00098 -0.00004 0.00044 0.00013 -0.00006 0.00042 0.00011 -0.00025 -0.00027 -0.00051 -0.00049 -0.00051 -0.00075 0.00028 0.00039 0.00027 0.00038 -0.00148 -0.00161 0.00001 0.00001 -0.00012 -0.00003 0.00005 -0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00011 0.00000 -0.00017 0.00001 0.00001 -0.00028 0.00006 -0.00010 0.00001 0.00014 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-0.00005 -0.00002 0.00008 0.00000 0.00011 -0.00023 -0.00018 -0.00020 0.00001 0.00011 0.00004 0.00013 0.00010 0.00008 -0.00013 0.00007 0.00011 -0.00010 0.00010 -0.00002 -0.00005 0.00012 -0.00007 -0.00010 0.00007 -0.00006 -0.00010 -0.00004 -0.00009 -0.00003 0.00005 -0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00015 0.00001 0.00001 -0.00000 0.00000 -0.00012 0.00000 -0.00043 0.00001 0.00002 -0.00066 -0.00003 -0.00029 0.00001 0.00043 0.00003 -0.00037 -0.00001 0.00010 0.00004 -0.00000 -0.00014 0.00000 0.00004 0.00002 -0.00002 0.00014 -0.00031 0.00008 -0.00008 -0.00004 0.00017 0.00001 -0.00004 0.00001 -0.00013 0.00018 -0.00009 -0.00005 0.00036 -0.00008 -0.00015 0.00005 0.00011 -0.00006 0.00014 -0.00007 -0.00000 -0.00014 0.00011 -0.00021 0.00022 0.00012 0.00003 0.00002 -0.00014 -0.00020 0.00021 -0.00020 0.00005 -0.00000 -0.00002 -0.00003 0.00003 0.00005 -0.00000 -0.00016 -0.00022 0.00013 -0.00020 0.00032 0.00002 -0.00013 -0.00011 -0.00001 0.00007 -0.00004 0.00007 -0.00012 -0.00011 0.00019 0.00003 -0.00020 0.00025 -0.00002 -0.00006 0.00027 -0.00015 0.00008 -0.00040 -0.00050 -0.00047 -0.00035 -0.00045 -0.00041 -0.00032 -0.00042 -0.00039 0.00040 0.00028 0.00059 0.00046 0.00055 0.00043 0.00016 -0.00000 0.00037 0.00020 0.00038 0.00021 -0.00043 -0.00038 -0.00011 -0.00006 -0.00006 -0.00000 0.00001 -0.00001 -0.00018 -0.00020 0.00001 -0.00001 -0.00034 -0.00011 -0.00038 -0.00015 -0.00011 -0.00017 -0.00010 0.00023 0.00016 0.00024 -0.00014 -0.00003 -0.00031 -0.00020 -0.00034 -0.00023 -0.00074 -0.00098 -0.00087 0.00164 0.00164 0.00170 0.00097 0.00108 0.00004 0.00031 0.00021 0.00005 0.00032 0.00022 -0.00026 -0.00032 -0.00038 -0.00055 -0.00061 -0.00067 0.00023 0.00029 0.00023 0.00029 -0.00151 -0.00155 1.86810 1.82385 3.32602 3.48709 3.28087 3.43524 1.85196 1.82322 1.82420 1.82304 3.51009 1.86685 3.51391 1.84686 1.84833 3.45586 3.32940 3.50453 1.86163 3.54299 1.84794 3.26689 1.86132 3.32613 1.85531 1.84832 3.45688 1.82405 1.87317 1.85764 1.84687 1.85635 1.93075 1.89948 2.02778 2.08211 1.66077 2.27233 1.86046 2.21049 1.75806 1.56079 1.68648 1.81247 1.69697 1.79498 2.13428 1.88831 1.58871 1.85497 2.20862 1.73851 1.81360 1.84398 1.77508 2.91027 1.91501 1.76773 1.83601 1.83196 1.68701 1.67683 1.93263 2.04625 1.63957 2.02023 1.93147 1.85095 1.69880 1.75380 1.79839 2.86035 3.01562 3.10775 2.90703 2.97881 3.03614 2.96735 3.04391 3.17447 3.20088 3.06799 3.02872 3.07671 3.28485 3.11649 2.98515 2.97858 3.18380 3.09017 3.26048 3.00269 3.26316 2.97516 -0.62854 1.72340 -2.23831 -2.78823 -0.43629 1.88519 1.30670 -2.62455 -0.30307 -1.22228 -3.14020 2.82453 0.90661 1.06749 -0.85043 0.55037 2.24824 2.71724 -1.86807 -1.42238 0.27549 -2.29719 2.18538 1.84844 0.04783 0.16902 -1.63159 -2.31836 2.15298 0.10253 -1.70931 1.66471 -0.14713 1.79141 0.09881 -0.05007 -1.74267 -2.23581 1.62513 -0.27455 -0.51133 -2.93357 1.44993 2.32656 -2.13017 -1.77230 0.05414 -0.03400 1.79245 -2.79763 0.99237 -0.76578 -1.15832 2.80871 0.73792 0.74856 -1.16402 -1.57791 0.37503 2.63175 0.29221 2.24514 -1.78132 0.89581 -2.98614 -0.87591 -1.08211 1.31912 -2.85383 -0.11424 1.65035 -1.95253 -0.18794 1.24595 -0.50189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001448 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.584164e-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 1 2 4 4 5 6 7 7 7 7 9 9 9 11 12 13 13 15 15 17 18 19 19 19 22 22 25 25 2 3 14 21 17 13 15 13 17 8 10 11 16 10 12 20 25 22 14 27 16 24 18 22 20 21 26 23 24 26 27 0.9886 0.9651 1.7601 1.8453 1.7362 1.8179 0.98 0.9648 0.9653 0.9647 1.8575 0.9879 1.8597 0.9773 0.9781 1.8291 1.7619 1.8547 0.9851 1.8746 0.9779 1.729 0.985 1.7601 0.9818 0.9781 1.8294 0.9652 0.9912 0.983 0.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 8 8 8 10 10 11 10 10 12 4 4 4 5 5 14 4 4 16 7 2 2 6 20 20 21 12 12 12 18 18 23 11 11 26 13 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 14 21 14 21 21 10 11 16 11 16 16 12 20 20 5 14 27 14 27 27 16 24 24 15 6 18 18 21 26 26 18 23 24 23 24 24 26 27 27 25 106.3533 110.6416 108.8272 116.1878 119.2982 95.1455 130.1946 106.5991 126.6513 100.7368 89.4161 96.6337 103.8501 97.2087 102.8494 122.2937 108.1893 91.0199 106.2856 126.5364 99.6134 103.9114 105.6601 101.6986 166.7582 109.7096 101.2768 105.1943 104.9624 96.6665 96.0864 110.7197 117.2534 93.9377 115.7506 110.6662 106.0533 97.3321 100.4828 103.0403 163.8955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 13 7 7 9 1 17 9 1 15 19 1 13 7 7 9 1 17 9 1 15 2 4 10 11 12 14 18 20 21 24 26 2 4 10 11 12 14 18 20 21 24 17 15 9 25 22 13 22 19 19 22 25 17 15 9 25 22 13 22 19 19 22 4 6 1 4 1 9 5 2 6 1 10 4 6 1 4 1 9 5 2 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.7947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0536 166.572 170.6551 173.9567 170.024 174.4099 181.8845 183.3931 175.7853 173.5289 176.2892 188.214 178.5504 171.0347 170.6714 182.4038 177.0548 186.8149 172.0259 186.9738 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 D74 2 2 2 3 3 3 21 21 21 3 3 14 14 21 21 2 2 3 3 14 14 8 8 11 11 16 16 8 8 10 10 16 16 10 10 12 12 10 10 10 20 20 20 5 5 14 14 27 27 8 10 11 4 5 14 4 24 4 4 4 16 16 16 2 2 2 6 6 6 20 20 21 21 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 25 25 25 25 25 25 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 16 16 16 27 27 27 16 16 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 27 4 5 27 4 5 27 4 5 27 6 18 6 18 6 18 20 26 20 26 20 26 12 20 12 20 12 20 26 27 26 27 26 27 21 26 21 26 18 23 24 18 23 24 16 24 16 24 16 24 15 15 15 25 25 25 7 7 12 18 23 12 18 23 12 23 24 12 23 24 11 27 11 27 13 -35.9895 98.7723 -128.2187 -159.734 -24.9721 108.0368 74.8868 -150.3514 -17.3425 -70.0547 -179.9364 161.8001 51.9184 61.131 -48.7506 31.5243 128.8148 155.6653 -107.0441 -81.5182 15.7723 -131.5947 125.235 105.9143 2.7439 9.6874 -93.4829 -132.8333 123.3572 5.8844 -97.9251 95.3801 -8.4294 102.6597 5.6677 -2.8474 -99.8394 -128.0964 93.1229 -15.7253 -29.3097 -168.0904 83.0613 133.3103 -122.0483 -101.5278 3.1136 -1.9284 102.7129 -160.2501 56.9152 -43.8262 -66.4611 160.8335 42.1818 42.8338 -66.7554 -90.4098 21.4697 150.7761 16.7393 128.6188 -102.0748 51.3411 -171.0751 -50.1638 -61.9686 75.6152 -163.4735 -6.5585 94.542 -111.885 -10.7845 71.474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0268095564 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:1.7315,-1.715,-.6065;1.0822,-1.8221,-1.3453;2.4467,-2.3338,-.7834;-1.1265,-.9832,1.6214;.8684,-2.1982,2.4141;.273,-1.0001,-3.0772;-1.0252,2.0893,1.441;-1.2466,2.8642,1.966;-.6844,1.8758,-1.3333;-.8456,2.106,-.3999;-.0961,1.8503,1.679;-1.1841,1.0477,-1.4428;.6057,-1.4773,1.8338;1.0152,-1.6685,.9603;-1.9865,-.5569,1.4373;-1.7926,.3929,1.5405;-.058,-1.7595,-2.5863;-.8427,-1.4102,-2.1102;1.9632,1.1085,-.8568;1.0457,1.3475,-1.1026;1.966,.1354,-.8468;-2.0814,-.5916,-1.2322;-3.0004,-.6558,-1.5094;-2.0853,-.6329,-.2414;1.4873,1.232,1.8833;1.7516,1.2572,.9386;1.2622,.2957,2.0265; 0.000000 0.989370 0.000000 0.962077 1.561830 0.000000 3.696888 3.792493 4.513755 0.000000 3.178468 3.784226 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1.531028 3.815466 5.246860 1.864524 2.566361 3.418387 2.756135 2.240762 3.114322 3.055429 3.531232 0.974873 0.000000 2.669060 1.686445 3.139054 4.410095 5.104421 0.962855 5.653990 6.596586 3.895915 4.510332 5.587890 3.233599 4.478575 3.706555 4.621102 4.967084 0.000000 2.996762 2.111884 3.665165 3.766592 4.900821 1.532375 4.989041 5.920227 3.380377 3.910144 5.054300 2.569729 4.202076 3.598112 3.823689 4.180980 0.982113 0.000000 2.844072 3.098941 3.476861 4.479187 4.778276 3.497623 3.895143 4.620989 2.797473 3.015514 3.349786 3.201971 3.970999 3.451500 4.861733 4.512742 3.911802 3.973501 0.000000 3.177345 3.179104 3.951776 4.191733 4.997060 3.163464 3.362774 4.119600 1.823622 2.155479 3.048504 2.275395 4.098253 3.654189 4.389930 3.994055 3.615678 3.490942 0.979500 0.000000 1.880635 2.204895 2.516322 4.111773 4.157376 3.021680 4.242484 5.067429 3.207920 3.462422 3.684072 3.333292 3.411271 2.724679 4.617180 4.460059 3.273148 3.445952 0.973178 1.543282 0.000000 4.023928 3.396392 4.872390 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0.8149554 0.6445862 0.5717102 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= 2.78D-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 -9.01226265e-01 -1.40589109e-01 1.73243897e+00 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 0.000138856 0.002315471 0.001113127 -0.000514346 -0.000787552 -0.000844288 0.002299083 -0.001843519 -0.000187029 0.002607112 -0.001487458 0.000804506 0.000508958 -0.002172361 0.002089506 0.001019085 0.001974876 -0.002727350 -0.001968847 -0.001042980 -0.001857507 -0.000947920 0.002328621 0.001667444 0.001952515 0.001695556 -0.002449542 -0.000600038 0.000951722 0.003262104 0.001106626 0.000078434 0.000840270 -0.001975499 -0.003360203 -0.000831409 -0.001726589 0.002869597 0.001175309 0.001366954 -0.000642454 -0.001836032 -0.001827247 -0.001263196 0.000774966 0.000295433 0.003434499 0.000243503 0.000690819 -0.002795268 -0.000748509 -0.002268563 0.001366276 0.001226370 0.001823489 0.001807017 -0.000047726 -0.002082043 0.001251438 -0.000764829 0.000699645 -0.003627745 0.000381308 0.001601056 0.000550538 -0.001322367 -0.002668976 -0.000269757 -0.001061254 -0.000651468 -0.000091149 0.000550918 0.001120180 0.001697602 0.001372055 0.000932303 0.000427446 -0.001576174 -0.000930580 -0.003365450 0.000752631 0.003627745 0.001663715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330266249079 -688.330266455442 -0.000000206363 -688.330266455907 -0.000000000466 -688.330266457678 -0.000000001770 -688.330266457763 -0.000000000085 -688.330266458 5 6.859650503081e+02 -2.848614994793e+03 8.637541819326e+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) PT14216.700S Sat Oct 1 03:38:22 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 -0.780629 0.428858 0.347604 0.379140 0.352510 0.307467 -0.782779 0.349273 -0.742681 0.371199 0.409545 0.379556 -0.762572 0.415482 -0.717303 0.363524 -0.709430 0.416736 -0.788227 0.406537 0.379943 -0.798160 0.346979 0.424218 -0.748716 0.384787 0.367139 -0.00000 -19.13009 -19.12904 -19.12895 -19.12726 -19.12484 -19.11546 -19.11391 -19.11303 -19.11010 -1.02934 -1.02144 -1.02029 -1.01389 -1.00674 -1.00390 -0.99899 -0.99629 -0.98697 -0.54476 -0.54053 -0.53959 -0.53625 -0.53081 -0.52435 -0.52205 -0.51942 -0.51810 -0.44102 -0.43139 -0.41511 -0.41203 -0.40384 -0.38958 -0.38839 -0.38570 -0.36707 -0.33192 -0.32842 -0.32698 -0.32555 -0.32336 -0.31875 -0.31691 -0.31519 -0.30994 0.00465 0.03932 0.04456 0.05878 0.07458 0.08365 0.09337 0.10184 0.10559 0.11850 0.12103 0.13128 0.13811 0.14829 0.14934 0.15608 0.15856 0.16959 0.17257 0.18494 0.18538 0.19748 0.20787 0.21019 0.21245 0.21931 0.22248 0.23171 0.23541 0.23743 0.25116 0.25588 0.25690 0.26864 0.26915 0.27257 0.27623 0.27701 0.28510 0.28931 0.29434 0.29752 0.30177 0.31517 0.33996 0.35516 0.37373 0.42929 0.44728 0.45744 0.46092 0.47311 0.48989 0.51064 0.51693 0.52854 0.53303 0.54183 0.55599 0.56779 0.57104 0.58032 0.58365 0.59571 0.61635 0.62317 0.63094 0.64283 0.66034 0.66284 0.67339 0.68065 0.94457 0.94580 0.95347 0.96698 0.96951 0.98799 0.99352 1.00504 1.01568 1.02379 1.03274 1.03591 1.04793 1.05061 1.05961 1.07091 1.07554 1.07842 1.08964 1.09318 1.09707 1.10755 1.11840 1.12381 1.14037 1.14740 1.16784 1.21680 1.22976 1.24188 1.26171 1.28676 1.29320 1.30100 1.30400 1.31648 1.32214 1.35119 1.35483 1.36240 1.37320 1.38868 1.39548 1.40484 1.42182 1.44220 1.47214 1.48380 1.48535 1.49040 1.50965 1.54191 1.56090 1.56649 1.58532 1.60769 1.61506 1.61974 1.62795 1.63795 1.65258 1.67462 1.70729 1.71245 1.73101 1.74120 1.77524 1.78315 1.78937 1.82146 1.83877 1.85862 2.01723 2.04303 2.04769 2.05238 2.05619 2.18275 2.22388 2.27102 2.28592 2.30371 2.32358 2.33891 2.35488 2.36670 2.38605 2.40489 2.43096 2.47555 2.52751 2.54252 2.56968 2.58823 2.61556 2.67478 2.68866 2.69389 2.71252 2.71913 2.73899 2.76963 2.77367 2.78340 2.79477 2.82266 2.84327 2.87076 3.07218 3.07640 3.08314 3.09469 3.09845 3.10716 3.11309 3.11518 3.13316 3.13882 3.14687 3.14912 3.15557 3.16084 3.16220 3.17243 3.18563 3.21576 3.29808 3.30674 3.31227 3.31988 3.32960 3.34600 3.36107 3.36908 3.39886 3.67190 3.69017 3.70395 3.71006 3.72203 3.73320 3.73906 3.75363 3.78558 3.90669 3.91260 3.91467 3.92026 3.93391 3.94129 3.94696 3.95108 3.96147 4.99984 5.01072 5.02111 5.02353 5.03562 5.03849 5.05333 5.06701 5.07844 5.35122 5.39428 5.42243 5.42637 5.43955 5.46874 5.47534 5.50978 5.52393 5.64806 5.66136 5.66717 5.67512 5.67810 5.70068 5.72137 5.76234 5.77038 49.87759 49.91672 49.91823 49.92336 49.92501 49.92785 49.93426 49.94323 49.97735 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 -0.760232 0.427622 0.342265 0.390746 0.356401 0.317625 -0.784412 0.358588 -0.751358 0.374368 0.405886 0.378016 -0.755301 0.401759 -0.745147 0.372644 -0.735646 0.418765 -0.794555 0.397260 0.389923 -0.757675 0.340353 0.413641 -0.745749 0.376259 0.367955 -0.00000 -1.74191330e+00 -1.21703618e-01 1.60650236e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4275 -0.3093 4.0833 6.0309 -49.9826 -50.2073 -76.9744 9.3498 9.3266 -6.3935 9.0722 8.8475 -17.9197 9.3498 9.3266 -6.3935 11.1379 -0.6510 40.1011 -53.7989 29.1937 -22.5413 -17.9612 -25.1226 35.7482 -1.8723 -1042.0112 -696.8357 -779.1461 136.9823 143.5812 42.2606 1.9412 8.0207 -86.5665 -295.4161 -306.1776 -264.0312 -3.8068 12.0267 -12.2471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3302665 6.392E-9 9.697E-6 -1.2896881,-2.3710787,3.6607669,-14.4441662,1.0109445,5.6682273 C01 [X(H18O9)] -0.6036496 -2.2877557 -0.1780581 -0.000000769 0.000003023 0.000017396 -0.000001350 -0.000008732 0.000003120 -0.000003583 -0.000009477 -0.000003255 0.000001609 0.000000020 -0.000000354 -0.000013707 0.000002348 0.000006879 -0.000001825 -0.000000928 -0.000002115 -0.000002615 -0.000012509 -0.000017320 0.000006059 0.000008797 -0.000002197 0.000037429 -0.000003487 0.000006094 -0.000004970 0.000012108 0.000006595 0.000002453 0.000000203 0.000000597 -0.000003786 -0.000007428 -0.000002163 -0.000013111 -0.000013732 -0.000000867 -0.000007163 -0.000004104 -0.000013231 -0.000009437 0.000009544 -0.000028740 0.000008252 0.000013151 0.000021721 -0.000003816 0.000003090 0.000002842 -0.000009789 0.000004511 -0.000004360 0.000015765 -0.000003276 0.000000759 -0.000017431 0.000003958 -0.000008604 -0.000000018 -0.000009876 0.000008637 0.000004098 0.000001965 -0.000010848 0.000001105 0.000012440 -0.000006475 0.000002718 0.000007897 0.000015460 0.000000695 -0.000005777 0.000015889 -0.000000735 -0.000006878 -0.000004899 0.000013921 0.000003149 -0.000000560 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:1.777,-1.607,-.7236;1.1051,-1.9082,-1.3832;2.5629,-2.1478,-.8699;-1.0255,-.9255,1.4908;.882,-2.2649,2.3137;-.0182,-2.0171,-3.3333;-1.0551,2.1766,1.5959;-1.3381,2.8579,2.2175;-.6978,2.0639,-1.1962;-.8903,2.2349,-.2534;-.1362,1.9226,1.8546;-1.1784,1.2336,-1.3865;.679,-1.4881,1.7787;1.1059,-1.6363,.9033;-1.8848,-.5012,1.2859;-1.7266,.4475,1.4625;-.2287,-2.283,-2.4295;-.9037,-1.6357,-2.1205;1.9367,1.2067,-.7485;1.0269,1.4949,-.9787;1.9162,.2309,-.8121;-1.9868,-.4352,-1.4252;-2.904,-.4753,-1.7232;-2.0154,-.5199,-.438;1.4699,1.2156,2.0124;1.7318,1.287,1.0676;1.2397,.2705,2.1066; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF28 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:1.777,-1.607,-.7236;1.1051,-1.9082,-1.3832;2.5629,-2.1478,-.8699;-1.0255,-.9255,1.4908;.882,-2.2649,2.3137;-.0182,-2.0171,-3.3333;-1.0551,2.1766,1.5959;-1.3381,2.8579,2.2175;-.6978,2.0639,-1.1962;-.8903,2.2349,-.2534;-.1362,1.9226,1.8546;-1.1784,1.2336,-1.3865;.679,-1.4881,1.7787;1.1059,-1.6363,.9033;-1.8848,-.5012,1.2859;-1.7266,.4475,1.4625;-.2287,-2.283,-2.4295;-.9037,-1.6357,-2.1205;1.9367,1.2067,-.7485;1.0269,1.4949,-.9787;1.9162,.2309,-.8121;-1.9868,-.4352,-1.4252;-2.904,-.4753,-1.7232;-2.0154,-.5199,-.438;1.4699,1.2156,2.0124;1.7318,1.287,1.0676;1.2397,.2705,2.1066; Optimization 9Agua-solo CONF28 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/CONF28/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 1 2 4 4 5 6 7 7 7 7 9 9 9 11 12 13 13 15 15 17 18 19 19 19 22 22 25 25 2 3 14 21 17 13 15 13 17 8 10 11 16 10 12 20 25 22 14 27 16 24 18 22 20 21 26 23 24 26 27 0.9886 0.9651 1.7601 1.8453 1.7362 1.8179 0.98 0.9648 0.9653 0.9647 1.8575 0.9879 1.8597 0.9773 0.9781 1.8291 1.7619 1.8547 0.9851 1.8746 0.9779 1.729 0.985 1.7601 0.9818 0.9781 1.8294 0.9652 0.9912 0.983 0.9773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 14 8 8 8 10 10 11 10 10 12 4 4 4 5 5 14 4 4 16 7 2 2 6 20 20 21 12 12 12 18 18 23 11 11 26 13 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 14 21 14 21 21 10 11 16 11 16 16 12 20 20 5 14 27 14 27 27 16 24 24 15 6 18 18 21 26 26 18 23 24 23 24 24 26 27 27 25 106.3533 110.6416 108.8272 116.1878 119.2982 95.1455 130.1946 106.5991 126.6513 100.7368 89.4161 96.6337 103.8501 97.2087 102.8494 122.2937 108.1893 91.0199 106.2856 126.5364 99.6134 103.9114 105.6601 101.6986 166.7582 109.7096 101.2768 105.1943 104.9624 96.6665 96.0864 110.7197 117.2534 93.9377 115.7506 110.6662 106.0533 97.3321 100.4828 103.0403 163.8955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 13 7 7 9 1 17 9 1 15 19 1 13 7 7 9 1 17 9 1 15 19 2 4 10 11 12 14 18 20 21 24 26 2 4 10 11 12 14 18 20 21 24 26 17 15 9 25 22 13 22 19 19 22 25 17 15 9 25 22 13 22 19 19 22 25 4 6 1 4 1 9 5 2 6 1 10 4 6 1 4 1 9 5 2 6 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.7947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0536 166.572 170.6551 173.9567 170.024 174.4099 181.8845 183.3931 175.7853 173.5289 176.2892 188.214 178.5504 171.0347 170.6714 182.4038 177.0548 186.8149 172.0259 186.9738 170.4594 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 D74 D75 2 2 2 3 3 3 21 21 21 3 3 14 14 21 21 2 2 3 3 14 14 8 8 11 11 16 16 8 8 10 10 16 16 10 10 12 12 10 10 10 20 20 20 5 5 14 14 27 27 8 10 11 4 5 14 4 24 4 4 4 16 16 16 2 2 2 6 6 6 20 20 21 21 11 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 25 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 25 25 25 25 25 25 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 16 16 16 27 27 27 16 16 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 4 5 27 4 5 27 4 5 27 6 18 6 18 6 18 20 26 20 26 20 26 12 20 12 20 12 20 26 27 26 27 26 27 21 26 21 26 18 23 24 18 23 24 16 24 16 24 16 24 15 15 15 25 25 25 7 7 12 18 23 12 18 23 12 23 24 12 23 24 11 27 11 27 13 13 -35.9895 98.7723 -128.2187 -159.734 -24.9721 108.0368 74.8868 -150.3514 -17.3425 -70.0547 -179.9364 161.8001 51.9184 61.131 -48.7506 31.5243 128.8148 155.6653 -107.0441 -81.5182 15.7723 -131.5947 125.235 105.9143 2.7439 9.6874 -93.4829 -132.8333 123.3572 5.8844 -97.9251 95.3801 -8.4294 102.6597 5.6677 -2.8474 -99.8394 -128.0964 93.1229 -15.7253 -29.3097 -168.0904 83.0613 133.3103 -122.0483 -101.5278 3.1136 -1.9284 102.7129 -160.2501 56.9152 -43.8262 -66.4611 160.8335 42.1818 42.8338 -66.7554 -90.4098 21.4697 150.7761 16.7393 128.6188 -102.0748 51.3411 -171.0751 -50.1638 -61.9686 75.6152 -163.4735 -6.5585 94.542 -111.885 -10.7845 71.474 -28.6673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00022 0.00030 0.00033 0.00079 0.00107 0.00130 0.00165 0.00179 0.00203 0.00239 0.00311 0.00325 0.00377 0.00391 0.00454 0.00481 0.00503 0.00518 0.00559 0.00593 0.00667 0.00744 0.00785 0.00802 0.00839 0.00889 0.00903 0.00999 0.01050 0.01108 0.01126 0.01181 0.01219 0.01233 0.01250 0.01287 0.01331 0.01364 0.01434 0.01516 0.01534 0.01566 0.01624 0.01714 0.01891 0.01932 0.01979 0.02028 0.03934 0.04157 0.04255 0.04389 0.04817 0.04965 0.05117 0.05468 0.05495 0.33842 0.34186 0.35332 0.41186 0.42459 0.43020 0.43318 0.44269 0.44442 0.44960 0.45950 0.46627 0.47821 0.52619 0.52640 0.52692 0.52793 0.52834 Angle between quadratic step and forces= 72.38 degrees. 1 2 0.00055495 0.00000050 0.00000213 0.00000038 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 A63 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 D74 D75 1.86813 1.82387 3.32603 3.48705 3.28086 3.43539 1.85195 1.82321 1.82420 1.82304 3.51021 1.86685 3.51434 1.84685 1.84831 3.45652 3.32943 3.50482 1.86162 3.54256 1.84791 3.26726 1.86134 3.32603 1.85527 1.84832 3.45702 1.82405 1.87313 1.85761 1.84690 1.85621 1.93106 1.89939 2.02786 2.08215 1.66060 2.27232 1.86051 2.21048 1.75819 1.56061 1.68658 1.81253 1.69661 1.79506 2.13443 1.88826 1.58860 1.85503 2.20848 1.73858 1.81360 1.84412 1.77498 2.91048 1.91479 1.76761 1.83599 1.83194 1.68715 1.67702 1.93242 2.04646 1.63952 2.02023 1.93149 1.85098 1.69877 1.75376 1.79839 2.86052 3.01584 3.10762 2.90723 2.97849 3.03612 2.96748 3.04403 3.17448 3.20081 3.06803 3.02865 3.07683 3.28495 3.11629 2.98512 2.97878 3.18355 3.09019 3.26053 3.00242 3.26331 2.97508 -0.62814 1.72390 -2.23784 -2.78788 -0.43585 1.88560 1.30702 -2.62413 -0.30268 -1.22268 -3.14048 2.82394 0.90615 1.06694 -0.85086 0.55020 2.24824 2.71687 -1.86827 -1.42276 0.27528 -2.29676 2.18576 1.84855 0.04789 0.16908 -1.63158 -2.31838 2.15299 0.10270 -1.70912 1.66470 -0.14712 1.79175 0.09892 -0.04970 -1.74253 -2.23570 1.62530 -0.27446 -0.51155 -2.93373 1.44969 2.32670 -2.13015 -1.77199 0.05434 -0.03366 1.79268 -2.79689 0.99336 -0.76491 -1.15996 2.80707 0.73621 0.74759 -1.16510 -1.57795 0.37472 2.63154 0.29216 2.24482 -1.78154 0.89607 -2.98582 -0.87552 -1.08156 1.31973 -2.85315 -0.11447 1.65007 -1.95276 -0.18823 1.24746 -0.50034 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00035 0.00013 0.00019 -0.00043 0.00004 -0.00001 0.00000 0.00001 -0.00050 -0.00001 -0.00085 0.00004 0.00005 -0.00181 0.00042 -0.00063 0.00003 0.00099 0.00003 -0.00088 0.00002 -0.00021 0.00012 -0.00000 0.00005 -0.00000 0.00010 0.00002 -0.00004 -0.00005 -0.00075 0.00009 0.00068 -0.00028 0.00025 -0.00113 -0.00002 0.00073 -0.00020 0.00060 0.00016 -0.00002 0.00084 0.00024 -0.00017 0.00030 0.00047 0.00009 -0.00037 -0.00027 -0.00004 -0.00004 0.00075 -0.00053 0.00034 0.00039 0.00002 0.00001 -0.00021 -0.00035 0.00046 -0.00073 -0.00024 0.00043 -0.00015 0.00007 -0.00019 0.00011 -0.00003 -0.00021 -0.00014 0.00026 -0.00061 -0.00005 -0.00005 -0.00031 -0.00038 0.00008 -0.00014 -0.00021 0.00027 0.00013 0.00025 0.00008 0.00002 -0.00002 0.00009 -0.00019 -0.00001 0.00032 -0.00040 -0.00004 -0.00034 -0.00018 -0.00074 -0.00023 -0.00007 -0.00063 -0.00032 -0.00016 -0.00071 0.00156 0.00123 0.00133 0.00099 0.00130 0.00097 -0.00006 -0.00032 -0.00037 -0.00062 0.00059 0.00034 -0.00065 -0.00098 0.00060 0.00027 0.00035 0.00002 0.00129 0.00133 -0.00031 -0.00026 0.00031 0.00035 -0.00038 0.00003 -0.00063 -0.00021 -0.00022 -0.00063 -0.00042 0.00069 0.00028 0.00049 -0.00133 -0.00058 -0.00093 -0.00017 -0.00109 -0.00033 -0.00576 -0.00541 -0.00528 0.00302 0.00304 0.00339 0.00550 0.00530 -0.00008 0.00037 0.00070 0.00013 0.00059 0.00091 -0.00107 -0.00114 -0.00085 -0.00155 -0.00163 -0.00133 0.00011 0.00021 0.00015 0.00025 -0.00288 -0.00271 -0.00000 0.00001 -0.00035 0.00013 0.00019 -0.00043 0.00003 -0.00001 0.00000 0.00001 -0.00050 -0.00001 -0.00085 0.00004 0.00005 -0.00181 0.00042 -0.00063 0.00003 0.00099 0.00003 -0.00088 0.00002 -0.00021 0.00012 -0.00000 0.00005 -0.00000 0.00010 0.00002 -0.00004 -0.00005 -0.00075 0.00009 0.00068 -0.00028 0.00025 -0.00113 -0.00002 0.00073 -0.00020 0.00060 0.00016 -0.00002 0.00084 0.00024 -0.00017 0.00030 0.00047 0.00009 -0.00037 -0.00027 -0.00004 -0.00004 0.00075 -0.00053 0.00034 0.00039 0.00002 0.00001 -0.00021 -0.00035 0.00046 -0.00073 -0.00024 0.00043 -0.00015 0.00007 -0.00019 0.00011 -0.00003 -0.00021 -0.00014 0.00026 -0.00061 -0.00005 -0.00005 -0.00031 -0.00038 0.00008 -0.00014 -0.00021 0.00027 0.00013 0.00025 0.00008 0.00002 -0.00002 0.00009 -0.00019 -0.00001 0.00032 -0.00040 -0.00004 -0.00034 -0.00018 -0.00074 -0.00023 -0.00007 -0.00063 -0.00032 -0.00016 -0.00071 0.00156 0.00123 0.00133 0.00099 0.00130 0.00097 -0.00006 -0.00032 -0.00037 -0.00062 0.00059 0.00034 -0.00065 -0.00098 0.00060 0.00027 0.00036 0.00002 0.00129 0.00133 -0.00031 -0.00026 0.00031 0.00036 -0.00038 0.00003 -0.00063 -0.00021 -0.00022 -0.00063 -0.00042 0.00069 0.00028 0.00049 -0.00133 -0.00058 -0.00093 -0.00017 -0.00109 -0.00033 -0.00576 -0.00541 -0.00528 0.00302 0.00304 0.00339 0.00550 0.00530 -0.00008 0.00037 0.00070 0.00013 0.00058 0.00091 -0.00107 -0.00115 -0.00085 -0.00155 -0.00163 -0.00133 0.00011 0.00021 0.00015 0.00025 -0.00288 -0.00271 1.86813 1.82387 3.32569 3.48719 3.28106 3.43495 1.85199 1.82321 1.82420 1.82305 3.50971 1.86684 3.51349 1.84689 1.84837 3.45470 3.32985 3.50419 1.86165 3.54354 1.84794 3.26638 1.86135 3.32582 1.85539 1.84832 3.45707 1.82405 1.87323 1.85763 1.84686 1.85616 1.93031 1.89948 2.02854 2.08187 1.66085 2.27119 1.86048 2.21122 1.75799 1.56121 1.68673 1.81251 1.69745 1.79530 2.13426 1.88856 1.58906 1.85512 2.20811 1.73831 1.81355 1.84408 1.77573 2.90995 1.91513 1.76801 1.83601 1.83195 1.68694 1.67668 1.93289 2.04573 1.63928 2.02066 1.93134 1.85105 1.69858 1.75387 1.79836 2.86031 3.01569 3.10788 2.90662 2.97844 3.03606 2.96717 3.04365 3.17456 3.20068 3.06782 3.02892 3.07696 3.28520 3.11637 2.98514 2.97876 3.18364 3.09000 3.26052 3.00274 3.26290 2.97504 -0.62847 1.72372 -2.23857 -2.78811 -0.43592 1.88497 1.30671 -2.62429 -0.30340 -1.22112 -3.13925 2.82527 0.90714 1.06824 -0.84989 0.55014 2.24793 2.71650 -1.86890 -1.42217 0.27562 -2.29741 2.18479 1.84915 0.04816 0.16943 -1.63156 -2.31709 2.15432 0.10240 -1.70937 1.66500 -0.14677 1.79137 0.09895 -0.05033 -1.74274 -2.23592 1.62467 -0.27488 -0.51086 -2.93345 1.45019 2.32537 -2.13072 -1.77292 0.05417 -0.03475 1.79235 -2.80265 0.98795 -0.77019 -1.15695 2.81012 0.73960 0.75309 -1.15981 -1.57803 0.37509 2.63224 0.29229 2.24541 -1.78063 0.89500 -2.98697 -0.87637 -1.08311 1.31811 -2.85448 -0.11436 1.65028 -1.95262 -0.18798 1.24458 -0.50305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003238 0.000555 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.364181e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.5815433826 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) -0.0259670768 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988572 0.000000 0.965148 1.563990 0.000000 3.636155 3.710054 4.465811 0.000000 3.233957 3.720691 3.601991 2.471807 0.000000 3.193974 2.253118 3.570308 5.047575 5.723649 0.000000 5.264638 5.497894 6.153912 3.104047 4.898448 6.554327 0.000000 6.187811 6.453658 7.057393 3.865244 5.584007 7.504627 0.964712 0.000000 4.452376 4.366126 5.336379 4.032837 5.792541 4.656579 2.817084 3.562835 0.000000 4.700650 4.735347 5.613643 3.612308 5.475357 5.322218 1.857525 2.587296 0.977312 0.000000 4.771265 5.167067 5.592473 3.005780 4.333840 6.515297 0.987893 1.565603 3.105275 2.260544 0.000000 4.152456 3.883971 5.069311 3.600476 5.493241 3.962746 3.130289 3.956323 0.978085 1.539297 3.473521 0.000000 2.735091 3.217939 3.316497 1.817930 0.964802 5.186344 4.058432 4.811350 4.833449 4.522518 3.507549 4.568990 0.000000 1.760060 2.302568 2.351310 2.322376 1.560251 4.399703 4.437153 5.281897 4.620936 4.506620 3.887600 4.324074 0.985128 0.000000 4.320834 4.247714 5.209710 0.980011 3.438368 5.207649 2.820489 3.528514 3.761604 3.293159 3.042314 3.263431 2.791083 3.221728 0.000000 4.612460 4.654600 5.529492 1.541901 3.858300 5.656193 1.859708 2.555604 3.277155 2.615055 2.204295 3.005795 3.103795 3.560644 0.977871 0.000000 2.718461 1.736158 3.200543 4.224534 4.871557 0.965324 6.064285 7.018218 4.542832 5.058200 6.004125 3.789037 4.377769 3.647908 4.440999 4.984726 0.000000 3.023019 2.157135 3.720713 3.682514 4.821529 1.549335 5.326241 6.261030 3.818947 4.297497 5.390037 2.974466 4.210802 3.630763 3.722068 4.225536 0.984977 0.000000 2.818324 3.285875 3.414556 4.281945 4.747702 4.571164 3.922721 4.716758 2.806422 3.048703 3.403724 3.179919 3.902544 3.391323 4.653988 4.345616 4.437684 4.246188 0.000000 3.201511 3.427966 3.954786 4.021069 4.999671 4.355509 3.380511 4.203161 1.829109 2.179314 3.092440 2.257877 4.077051 3.654140 4.194159 3.825972 4.237261 3.851259 0.981767 0.000000 1.845269 2.357897 2.465678 3.910724 4.131410 3.892486 4.291004 5.164288 3.215653 3.493538 3.766321 3.303311 3.346235 2.661839 4.402841 4.300027 3.679164 3.626040 0.978090 1.554469 0.000000 4.003905 3.425046 4.892919 3.109208 5.055373 3.165238 4.100777 4.953256 2.821264 3.115260 4.443052 1.854672 4.298807 4.053311 2.713817 3.030754 2.741199 1.760060 4.306681 3.606513 4.006557 0.000000 4.918501 4.271006 5.780329 3.749792 5.816617 3.646613 4.633234 5.393632 3.404757 3.682403 5.119647 2.451750 5.111450 4.932141 3.177121 3.519409 3.305210 2.346421 5.216454 4.459560 4.956070 0.965244 0.000000 3.955393 3.543681 4.878201 2.205552 4.360218 3.822706 3.511419 4.349752 2.997842 2.981437 3.840971 2.162130 3.620876 3.576018 1.728959 2.152013 3.204226 2.304721 4.323934 3.688798 4.020014 0.991216 1.563124 0.000000 3.942958 4.628297 4.562329 3.329165 3.542599 6.421925 2.733626 3.259423 3.964041 3.426898 1.761860 4.308839 2.826654 3.081553 3.837855 3.333133 5.903935 5.553876 2.800074 3.036602 3.024338 5.146905 5.995362 4.600373 0.000000 3.403769 4.075343 4.030207 3.560438 3.858818 5.774714 2.972742 3.635091 3.410462 3.085308 2.124266 3.807170 3.052032 2.994061 4.040410 3.580619 5.368298 5.064850 1.829376 2.174278 2.163956 4.796621 5.690724 4.424115 0.983006 0.000000 3.438516 4.116203 4.056917 2.634477 2.568779 6.033865 3.026606 3.654028 4.228327 3.737078 2.164697 4.356167 1.874640 2.258665 3.321332 3.040526 5.408594 5.108475 3.084450 3.326210 2.996332 4.835419 5.691496 4.206519 0.977336 1.534613 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:-1.7196,-1.8199,-.2824;-2.3789,-1.0894,-.1873;-2.2284,-2.6309,-.4045;.3892,.0856,1.9857;-.0402,-2.3062,2.4382;-3.7924,.5539,-.8023;2.6777,1.0466,.1217;3.6064,1.2907,.2144;.6338,1.6794,-1.7108;1.4207,1.5708,-1.1415;2.6536,.0655,.0092;-.0796,1.9101,-1.0827;.145,-1.6954,1.7147;-.5845,-1.8101,1.0627;.5709,1.0485,1.997;1.3675,1.144,1.438;-3.3443,.3379,.025;-2.6485,1.0273,.1292;.2671,-1.0704,-2.1355;.3352,-.0966,-2.0309;-.4734,-1.3356,-1.5541;-1.2769,2.1138,.319;-1.4903,3.0151,.5906;-.6457,1.7648,.999;2.2179,-1.6281,-.2058;1.6008,-1.504,-.9609;1.6152,-1.7543,.5531; 0.8149554 0.6445862 0.5717102 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= 2.78D-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 -688.330266457748 -688.330266458 1 6.859650308966e+02 -2.848614996692e+03 8.637542032432e+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= 3.88D+01 1.52D+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= 1.35D+00 1.48D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.37D-02 1.39D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.53D-05 4.66D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.66D-08 2.11D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.57D-11 5.82D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.52D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.557 0.662 100.628 1.469 -0.852 95.948 94.323 1.152 93.411 1.424 -1.089 88.823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4460.600S Sat Oct 1 03:47:44 2022 -19.13009 -19.12904 -19.12895 -19.12726 -19.12484 -19.11546 -19.11391 -19.11303 -19.11010 -1.02934 -1.02144 -1.02029 -1.01389 -1.00674 -1.00390 -0.99899 -0.99629 -0.98697 -0.54476 -0.54053 -0.53959 -0.53625 -0.53081 -0.52435 -0.52205 -0.51942 -0.51810 -0.44102 -0.43139 -0.41511 -0.41203 -0.40384 -0.38958 -0.38839 -0.38570 -0.36707 -0.33192 -0.32842 -0.32698 -0.32555 -0.32336 -0.31875 -0.31691 -0.31519 -0.30994 0.00465 0.03932 0.04456 0.05878 0.07458 0.08365 0.09337 0.10184 0.10559 0.11850 0.12103 0.13128 0.13811 0.14829 0.14934 0.15608 0.15856 0.16959 0.17257 0.18494 0.18538 0.19748 0.20787 0.21019 0.21245 0.21931 0.22248 0.23171 0.23541 0.23743 0.25116 0.25588 0.25690 0.26864 0.26915 0.27257 0.27623 0.27701 0.28510 0.28931 0.29434 0.29752 0.30178 0.31517 0.33996 0.35516 0.37373 0.42929 0.44728 0.45744 0.46092 0.47311 0.48989 0.51064 0.51693 0.52854 0.53303 0.54183 0.55599 0.56779 0.57104 0.58032 0.58365 0.59571 0.61635 0.62317 0.63094 0.64283 0.66034 0.66284 0.67339 0.68065 0.94457 0.94580 0.95347 0.96698 0.96951 0.98799 0.99352 1.00504 1.01568 1.02379 1.03274 1.03591 1.04793 1.05061 1.05961 1.07091 1.07554 1.07842 1.08964 1.09318 1.09707 1.10755 1.11840 1.12381 1.14037 1.14740 1.16784 1.21680 1.22976 1.24188 1.26171 1.28676 1.29320 1.30100 1.30400 1.31648 1.32214 1.35119 1.35483 1.36240 1.37320 1.38868 1.39548 1.40484 1.42182 1.44220 1.47214 1.48380 1.48535 1.49040 1.50965 1.54191 1.56090 1.56649 1.58532 1.60769 1.61506 1.61974 1.62795 1.63795 1.65258 1.67462 1.70729 1.71245 1.73101 1.74120 1.77524 1.78315 1.78937 1.82146 1.83877 1.85862 2.01723 2.04303 2.04769 2.05238 2.05619 2.18275 2.22388 2.27102 2.28592 2.30371 2.32358 2.33891 2.35488 2.36670 2.38605 2.40489 2.43096 2.47555 2.52751 2.54252 2.56968 2.58823 2.61556 2.67478 2.68866 2.69389 2.71252 2.71913 2.73899 2.76963 2.77367 2.78340 2.79477 2.82266 2.84327 2.87076 3.07218 3.07640 3.08314 3.09469 3.09845 3.10716 3.11309 3.11518 3.13316 3.13882 3.14687 3.14912 3.15557 3.16084 3.16220 3.17243 3.18563 3.21576 3.29809 3.30674 3.31227 3.31988 3.32960 3.34600 3.36107 3.36908 3.39886 3.67190 3.69017 3.70395 3.71006 3.72203 3.73320 3.73906 3.75363 3.78558 3.90669 3.91260 3.91467 3.92026 3.93391 3.94129 3.94696 3.95108 3.96147 4.99984 5.01072 5.02111 5.02353 5.03562 5.03849 5.05333 5.06701 5.07844 5.35122 5.39428 5.42243 5.42637 5.43955 5.46874 5.47534 5.50978 5.52393 5.64806 5.66136 5.66717 5.67512 5.67810 5.70068 5.72137 5.76234 5.77038 49.87759 49.91672 49.91823 49.92336 49.92501 49.92785 49.93426 49.94323 49.97735 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 -0.760232 0.427622 0.342265 0.390745 0.356401 0.317625 -0.784412 0.358588 -0.751357 0.374368 0.405886 0.378015 -0.755301 0.401759 -0.745145 0.372644 -0.735647 0.418765 -0.794555 0.397260 0.389924 -0.757675 0.340352 0.413641 -0.745748 0.376259 0.367955 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 0.009655 -0.019939 0.001026 0.002859 0.018243 0.000743 -0.007372 -0.003682 -0.001535 -0.00000 -1.74191332e+00 -1.21702523e-01 1.60650223e+00 1.01557087e+02 6.61586006e-01 1.00628288e+02 1.46860215e+00 -8.51728660e-01 9.59480730e+01 -7.2880 -0.0006 0.0005 0.0012 5.0294 10.2879 28.4371 52.6517 60.2642 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 27.8000 52.5707 60.1277 64.5693 68.4435 70.7653 79.7033 103.3270 158.2624 168.2880 178.0805 180.9558 185.3437 193.5335 206.2828 211.6664 220.6759 224.3060 235.6771 241.7088 258.0960 269.3252 270.1362 272.6178 276.3561 296.2450 419.4109 426.1067 451.3137 468.2549 487.6872 514.7837 524.4171 538.2351 580.0691 587.9481 627.5951 640.0104 683.5787 685.0442 704.0986 721.5717 743.1501 749.5530 790.9961 820.9976 877.7402 889.4917 1598.9873 1602.5403 1607.1559 1617.4549 1627.9413 1651.7114 1652.4470 1657.7581 1670.0788 3251.8755 3297.9977 3318.3520 3388.3123 3407.4454 3422.3421 3466.1290 3501.7149 3535.0912 3546.4697 3551.0243 3569.4839 3574.2121 3826.8598 3828.3599 3830.2718 3834.3365 3835.9994 5.1086 6.7143 6.5979 6.8750 6.7743 6.6710 6.5281 7.6410 2.2117 4.0062 3.8819 5.1354 4.9720 5.7885 5.1160 5.0430 3.8829 3.9868 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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:1.777,-1.607,-.7236;1.1051,-1.9082,-1.3832;2.5629,-2.1478,-.8699;-1.0255,-.9255,1.4908;.882,-2.2649,2.3137;-.0182,-2.0171,-3.3333;-1.0551,2.1766,1.5959;-1.3381,2.8579,2.2175;-.6978,2.0639,-1.1962;-.8903,2.2349,-.2534;-.1362,1.9226,1.8546;-1.1784,1.2336,-1.3865;.679,-1.4881,1.7787;1.1059,-1.6363,.9033;-1.8848,-.5012,1.2859;-1.7266,.4475,1.4625;-.2287,-2.283,-2.4295;-.9037,-1.6357,-2.1205;1.9367,1.2067,-.7485;1.0269,1.4949,-.9787;1.9162,.2309,-.8121;-1.9868,-.4352,-1.4252;-2.904,-.4753,-1.7232;-2.0154,-.5199,-.438;1.4699,1.2156,2.0124;1.7318,1.287,1.0676;1.2397,.2705,2.1066; 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:1.777,-1.607,-.7236;1.1051,-1.9082,-1.3832;2.5629,-2.1478,-.8699;-1.0255,-.9255,1.4908;.882,-2.2649,2.3137;-.0182,-2.0171,-3.3333;-1.0551,2.1766,1.5959;-1.3381,2.8579,2.2175;-.6978,2.0639,-1.1962;-.8903,2.2349,-.2534;-.1362,1.9226,1.8546;-1.1784,1.2336,-1.3865;.679,-1.4881,1.7787;1.1059,-1.6363,.9033;-1.8848,-.5012,1.2859;-1.7266,.4475,1.4625;-.2287,-2.283,-2.4295;-.9037,-1.6357,-2.1205;1.9367,1.2067,-.7485;1.0269,1.4949,-.9787;1.9162,.2309,-.8121;-1.9868,-.4352,-1.4252;-2.904,-.4753,-1.7232;-2.0154,-.5199,-.438;1.4699,1.2156,2.0124;1.7318,1.287,1.0676;1.2397,.2705,2.1066; 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 CONF28 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 45 610.5815433826 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) -0.0259670768 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988572 0.000000 0.965148 1.563990 0.000000 3.636155 3.710054 4.465811 0.000000 3.233957 3.720691 3.601991 2.471807 0.000000 3.193974 2.253118 3.570308 5.047575 5.723649 0.000000 5.264638 5.497894 6.153912 3.104047 4.898448 6.554327 0.000000 6.187811 6.453658 7.057393 3.865244 5.584007 7.504627 0.964712 0.000000 4.452376 4.366126 5.336379 4.032837 5.792541 4.656579 2.817084 3.562835 0.000000 4.700650 4.735347 5.613643 3.612308 5.475357 5.322218 1.857525 2.587296 0.977312 0.000000 4.771265 5.167067 5.592473 3.005780 4.333840 6.515297 0.987893 1.565603 3.105275 2.260544 0.000000 4.152456 3.883971 5.069311 3.600476 5.493241 3.962746 3.130289 3.956323 0.978085 1.539297 3.473521 0.000000 2.735091 3.217939 3.316497 1.817930 0.964802 5.186344 4.058432 4.811350 4.833449 4.522518 3.507549 4.568990 0.000000 1.760060 2.302568 2.351310 2.322376 1.560251 4.399703 4.437153 5.281897 4.620936 4.506620 3.887600 4.324074 0.985128 0.000000 4.320834 4.247714 5.209710 0.980011 3.438368 5.207649 2.820489 3.528514 3.761604 3.293159 3.042314 3.263431 2.791083 3.221728 0.000000 4.612460 4.654600 5.529492 1.541901 3.858300 5.656193 1.859708 2.555604 3.277155 2.615055 2.204295 3.005795 3.103795 3.560644 0.977871 0.000000 2.718461 1.736158 3.200543 4.224534 4.871557 0.965324 6.064285 7.018218 4.542832 5.058200 6.004125 3.789037 4.377769 3.647908 4.440999 4.984726 0.000000 3.023019 2.157135 3.720713 3.682514 4.821529 1.549335 5.326241 6.261030 3.818947 4.297497 5.390037 2.974466 4.210802 3.630763 3.722068 4.225536 0.984977 0.000000 2.818324 3.285875 3.414556 4.281945 4.747702 4.571164 3.922721 4.716758 2.806422 3.048703 3.403724 3.179919 3.902544 3.391323 4.653988 4.345616 4.437684 4.246188 0.000000 3.201511 3.427966 3.954786 4.021069 4.999671 4.355509 3.380511 4.203161 1.829109 2.179314 3.092440 2.257877 4.077051 3.654140 4.194159 3.825972 4.237261 3.851259 0.981767 0.000000 1.845269 2.357897 2.465678 3.910724 4.131410 3.892486 4.291004 5.164288 3.215653 3.493538 3.766321 3.303311 3.346235 2.661839 4.402841 4.300027 3.679164 3.626040 0.978090 1.554469 0.000000 4.003905 3.425046 4.892919 3.109208 5.055373 3.165238 4.100777 4.953256 2.821264 3.115260 4.443052 1.854672 4.298807 4.053311 2.713817 3.030754 2.741199 1.760060 4.306681 3.606513 4.006557 0.000000 4.918501 4.271006 5.780329 3.749792 5.816617 3.646613 4.633234 5.393632 3.404757 3.682403 5.119647 2.451750 5.111450 4.932141 3.177121 3.519409 3.305210 2.346421 5.216454 4.459560 4.956070 0.965244 0.000000 3.955393 3.543681 4.878201 2.205552 4.360218 3.822706 3.511419 4.349752 2.997842 2.981437 3.840971 2.162130 3.620876 3.576018 1.728959 2.152013 3.204226 2.304721 4.323934 3.688798 4.020014 0.991216 1.563124 0.000000 3.942958 4.628297 4.562329 3.329165 3.542599 6.421925 2.733626 3.259423 3.964041 3.426898 1.761860 4.308839 2.826654 3.081553 3.837855 3.333133 5.903935 5.553876 2.800074 3.036602 3.024338 5.146905 5.995362 4.600373 0.000000 3.403769 4.075343 4.030207 3.560438 3.858818 5.774714 2.972742 3.635091 3.410462 3.085308 2.124266 3.807170 3.052032 2.994061 4.040410 3.580619 5.368298 5.064850 1.829376 2.174278 2.163956 4.796621 5.690724 4.424115 0.983006 0.000000 3.438516 4.116203 4.056917 2.634477 2.568779 6.033865 3.026606 3.654028 4.228327 3.737078 2.164697 4.356167 1.874640 2.258665 3.321332 3.040526 5.408594 5.108475 3.084450 3.326210 2.996332 4.835419 5.691496 4.206519 0.977336 1.534613 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:-1.7196,-1.8199,-.2824;-2.3789,-1.0894,-.1873;-2.2284,-2.6309,-.4045;.3892,.0856,1.9857;-.0402,-2.3062,2.4382;-3.7924,.5539,-.8023;2.6777,1.0466,.1217;3.6064,1.2907,.2144;.6338,1.6794,-1.7108;1.4207,1.5708,-1.1415;2.6536,.0655,.0092;-.0796,1.9101,-1.0827;.145,-1.6954,1.7147;-.5845,-1.8101,1.0627;.5709,1.0485,1.997;1.3675,1.144,1.438;-3.3443,.3379,.025;-2.6485,1.0273,.1292;.2671,-1.0704,-2.1355;.3352,-.0966,-2.0309;-.4734,-1.3356,-1.5541;-1.2769,2.1138,.319;-1.4903,3.0151,.5906;-.6457,1.7648,.999;2.2179,-1.6281,-.2058;1.6008,-1.504,-.9609;1.6152,-1.7543,.5531; 0.8149554 0.6445862 0.5717102 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= 2.78D-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 -688.330266457753 -688.330266458 1 6.859650591091e+02 -2.848615005279e+03 8.637541836171e+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. PT77.100S Sat Oct 1 03:47:54 2022 -19.13009 -19.12904 -19.12895 -19.12726 -19.12484 -19.11546 -19.11391 -19.11303 -19.11009 -1.02934 -1.02144 -1.02029 -1.01389 -1.00674 -1.00390 -0.99899 -0.99629 -0.98697 -0.54476 -0.54053 -0.53959 -0.53625 -0.53081 -0.52435 -0.52205 -0.51942 -0.51810 -0.44102 -0.43139 -0.41511 -0.41203 -0.40384 -0.38958 -0.38839 -0.38570 -0.36707 -0.33192 -0.32842 -0.32698 -0.32555 -0.32336 -0.31875 -0.31691 -0.31519 -0.30994 0.00465 0.03932 0.04456 0.05878 0.07458 0.08365 0.09337 0.10184 0.10559 0.11850 0.12103 0.13128 0.13811 0.14829 0.14934 0.15608 0.15856 0.16959 0.17257 0.18494 0.18538 0.19748 0.20787 0.21019 0.21245 0.21931 0.22248 0.23171 0.23541 0.23743 0.25116 0.25588 0.25690 0.26864 0.26915 0.27257 0.27623 0.27701 0.28510 0.28931 0.29434 0.29752 0.30177 0.31517 0.33996 0.35516 0.37373 0.42929 0.44728 0.45744 0.46092 0.47311 0.48989 0.51064 0.51693 0.52854 0.53303 0.54183 0.55599 0.56779 0.57104 0.58032 0.58365 0.59571 0.61635 0.62317 0.63094 0.64283 0.66034 0.66284 0.67339 0.68065 0.94457 0.94580 0.95347 0.96698 0.96951 0.98799 0.99352 1.00504 1.01568 1.02379 1.03274 1.03591 1.04793 1.05061 1.05961 1.07091 1.07554 1.07842 1.08964 1.09318 1.09707 1.10755 1.11840 1.12381 1.14037 1.14740 1.16784 1.21680 1.22976 1.24188 1.26171 1.28676 1.29320 1.30100 1.30400 1.31648 1.32214 1.35119 1.35483 1.36240 1.37320 1.38868 1.39548 1.40484 1.42182 1.44220 1.47214 1.48380 1.48535 1.49040 1.50965 1.54191 1.56090 1.56649 1.58532 1.60769 1.61506 1.61974 1.62795 1.63795 1.65258 1.67462 1.70729 1.71245 1.73101 1.74120 1.77524 1.78315 1.78937 1.82146 1.83877 1.85862 2.01723 2.04303 2.04769 2.05238 2.05619 2.18275 2.22388 2.27102 2.28592 2.30371 2.32358 2.33891 2.35488 2.36670 2.38605 2.40489 2.43096 2.47555 2.52751 2.54252 2.56968 2.58823 2.61556 2.67478 2.68866 2.69389 2.71252 2.71913 2.73899 2.76963 2.77367 2.78340 2.79477 2.82266 2.84327 2.87076 3.07218 3.07640 3.08314 3.09469 3.09845 3.10716 3.11309 3.11518 3.13316 3.13882 3.14687 3.14912 3.15557 3.16084 3.16220 3.17243 3.18563 3.21576 3.29808 3.30674 3.31227 3.31988 3.32960 3.34600 3.36107 3.36908 3.39886 3.67190 3.69017 3.70395 3.71006 3.72203 3.73320 3.73906 3.75363 3.78558 3.90669 3.91260 3.91467 3.92026 3.93391 3.94129 3.94696 3.95108 3.96147 4.99984 5.01072 5.02111 5.02353 5.03562 5.03849 5.05333 5.06701 5.07844 5.35122 5.39428 5.42243 5.42637 5.43955 5.46874 5.47534 5.50977 5.52393 5.64806 5.66136 5.66717 5.67512 5.67810 5.70068 5.72137 5.76234 5.77038 49.87759 49.91672 49.91823 49.92336 49.92501 49.92785 49.93426 49.94323 49.97735 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 -0.760232 0.427622 0.342265 0.390746 0.356401 0.317625 -0.784411 0.358587 -0.751359 0.374369 0.405885 0.378016 -0.755301 0.401759 -0.745148 0.372645 -0.735646 0.418765 -0.794555 0.397260 0.389923 -0.757676 0.340353 0.413641 -0.745749 0.376259 0.367955 -0.00000 -4.4275 -0.3093 4.0833 6.0309 -49.9826 -50.2073 -76.9744 9.3498 9.3266 -6.3935 9.0722 8.8475 -17.9197 9.3498 9.3266 -6.3935 11.1379 -0.6509 40.1011 -53.7989 29.1937 -22.5413 -17.9612 -25.1226 35.7482 -1.8723 -1042.0113 -696.8356 -779.1460 136.9824 143.5811 42.2606 1.9412 8.0207 -86.5665 -295.4161 -306.1776 -264.0312 -3.8068 12.0267 -12.2472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3302665 RMSD=9.261e-09 Dipole=-0.6036492,-2.2877557,-0.1780578 Quadrupole=-1.2896882,-2.371078,3.6607662,-14.4441682,1.0109447,5.6682302 PG=C01 [X(H18O9)] 0 1.7769796701 -1.6070025822 -0.7235546437 0 1.1050582996 -1.9082038349 -1.3831557633 0 2.562890511 -2.1477691272 -0.8699315764 0 -1.0255006195 -0.9254837854 1.4907756746 0 0.8820481024 -2.2648543378 2.3136822943 0 -0.0181647508 -2.0170890141 -3.3332976247 0 -1.0551185188 2.1766429217 1.595854827 0 -1.3380617588 2.8579376118 2.217505015 0 -0.6978079177 2.0639208932 -1.1962030309 0 -0.8903401499 2.2349361033 -0.2534288093 0 -0.1361836657 1.9225801009 1.8545891174 0 -1.1784375846 1.233589558 -1.3864515697 0 0.6790473109 -1.488069554 1.7786688683 0 1.1059415231 -1.636298175 0.9033016539 0 -1.8848145187 -0.5011743068 1.2859266586 0 -1.7265832662 0.4475210394 1.4624844131 0 -0.2286748627 -2.2830488454 -2.4295266894 0 -0.9037378679 -1.6357481807 -2.1205411249 0 1.9367097706 1.2066809895 -0.7484740682 0 1.0268875513 1.4949216171 -0.9787058098 0 1.9161619516 0.230878974 -0.8120933389 0 -1.9867803882 -0.4352101691 -1.4251712376 0 -2.9039976605 -0.4752518488 -1.7231746747 0 -2.0153603426 -0.5199202983 -0.4379953577 0 1.4698831418 1.2156171399 2.0123969212 0 1.731763145 1.2870133562 1.0676099189 0 1.2396544766 0.270468353 2.1066008721 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:1.777,-1.607,-.7236;1.1051,-1.9082,-1.3832;2.5629,-2.1478,-.8699;-1.0255,-.9255,1.4908;.882,-2.2649,2.3137;-.0182,-2.0171,-3.3333;-1.0551,2.1766,1.5959;-1.3381,2.8579,2.2175;-.6978,2.0639,-1.1962;-.8903,2.2349,-.2534;-.1362,1.9226,1.8546;-1.1784,1.2336,-1.3865;.679,-1.4881,1.7787;1.1059,-1.6363,.9033;-1.8848,-.5012,1.2859;-1.7266,.4475,1.4625;-.2287,-2.283,-2.4295;-.9037,-1.6357,-2.1205;1.9367,1.2067,-.7485;1.0269,1.4949,-.9787;1.9162,.2309,-.8121;-1.9868,-.4352,-1.4252;-2.904,-.4753,-1.7232;-2.0154,-.5199,-.438;1.4699,1.2156,2.0124;1.7318,1.287,1.0676;1.2397,.2705,2.1066; 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 CONF28 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 45 610.5815433826 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) -0.0259670768 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988572 0.000000 0.965148 1.563990 0.000000 3.636155 3.710054 4.465811 0.000000 3.233957 3.720691 3.601991 2.471807 0.000000 3.193974 2.253118 3.570308 5.047575 5.723649 0.000000 5.264638 5.497894 6.153912 3.104047 4.898448 6.554327 0.000000 6.187811 6.453658 7.057393 3.865244 5.584007 7.504627 0.964712 0.000000 4.452376 4.366126 5.336379 4.032837 5.792541 4.656579 2.817084 3.562835 0.000000 4.700650 4.735347 5.613643 3.612308 5.475357 5.322218 1.857525 2.587296 0.977312 0.000000 4.771265 5.167067 5.592473 3.005780 4.333840 6.515297 0.987893 1.565603 3.105275 2.260544 0.000000 4.152456 3.883971 5.069311 3.600476 5.493241 3.962746 3.130289 3.956323 0.978085 1.539297 3.473521 0.000000 2.735091 3.217939 3.316497 1.817930 0.964802 5.186344 4.058432 4.811350 4.833449 4.522518 3.507549 4.568990 0.000000 1.760060 2.302568 2.351310 2.322376 1.560251 4.399703 4.437153 5.281897 4.620936 4.506620 3.887600 4.324074 0.985128 0.000000 4.320834 4.247714 5.209710 0.980011 3.438368 5.207649 2.820489 3.528514 3.761604 3.293159 3.042314 3.263431 2.791083 3.221728 0.000000 4.612460 4.654600 5.529492 1.541901 3.858300 5.656193 1.859708 2.555604 3.277155 2.615055 2.204295 3.005795 3.103795 3.560644 0.977871 0.000000 2.718461 1.736158 3.200543 4.224534 4.871557 0.965324 6.064285 7.018218 4.542832 5.058200 6.004125 3.789037 4.377769 3.647908 4.440999 4.984726 0.000000 3.023019 2.157135 3.720713 3.682514 4.821529 1.549335 5.326241 6.261030 3.818947 4.297497 5.390037 2.974466 4.210802 3.630763 3.722068 4.225536 0.984977 0.000000 2.818324 3.285875 3.414556 4.281945 4.747702 4.571164 3.922721 4.716758 2.806422 3.048703 3.403724 3.179919 3.902544 3.391323 4.653988 4.345616 4.437684 4.246188 0.000000 3.201511 3.427966 3.954786 4.021069 4.999671 4.355509 3.380511 4.203161 1.829109 2.179314 3.092440 2.257877 4.077051 3.654140 4.194159 3.825972 4.237261 3.851259 0.981767 0.000000 1.845269 2.357897 2.465678 3.910724 4.131410 3.892486 4.291004 5.164288 3.215653 3.493538 3.766321 3.303311 3.346235 2.661839 4.402841 4.300027 3.679164 3.626040 0.978090 1.554469 0.000000 4.003905 3.425046 4.892919 3.109208 5.055373 3.165238 4.100777 4.953256 2.821264 3.115260 4.443052 1.854672 4.298807 4.053311 2.713817 3.030754 2.741199 1.760060 4.306681 3.606513 4.006557 0.000000 4.918501 4.271006 5.780329 3.749792 5.816617 3.646613 4.633234 5.393632 3.404757 3.682403 5.119647 2.451750 5.111450 4.932141 3.177121 3.519409 3.305210 2.346421 5.216454 4.459560 4.956070 0.965244 0.000000 3.955393 3.543681 4.878201 2.205552 4.360218 3.822706 3.511419 4.349752 2.997842 2.981437 3.840971 2.162130 3.620876 3.576018 1.728959 2.152013 3.204226 2.304721 4.323934 3.688798 4.020014 0.991216 1.563124 0.000000 3.942958 4.628297 4.562329 3.329165 3.542599 6.421925 2.733626 3.259423 3.964041 3.426898 1.761860 4.308839 2.826654 3.081553 3.837855 3.333133 5.903935 5.553876 2.800074 3.036602 3.024338 5.146905 5.995362 4.600373 0.000000 3.403769 4.075343 4.030207 3.560438 3.858818 5.774714 2.972742 3.635091 3.410462 3.085308 2.124266 3.807170 3.052032 2.994061 4.040410 3.580619 5.368298 5.064850 1.829376 2.174278 2.163956 4.796621 5.690724 4.424115 0.983006 0.000000 3.438516 4.116203 4.056917 2.634477 2.568779 6.033865 3.026606 3.654028 4.228327 3.737078 2.164697 4.356167 1.874640 2.258665 3.321332 3.040526 5.408594 5.108475 3.084450 3.326210 2.996332 4.835419 5.691496 4.206519 0.977336 1.534613 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:-1.7196,-1.8199,-.2824;-2.3789,-1.0894,-.1873;-2.2284,-2.6309,-.4045;.3892,.0856,1.9857;-.0402,-2.3062,2.4382;-3.7924,.5539,-.8023;2.6777,1.0466,.1217;3.6064,1.2907,.2144;.6338,1.6794,-1.7108;1.4207,1.5708,-1.1415;2.6536,.0655,.0092;-.0796,1.9101,-1.0827;.145,-1.6954,1.7147;-.5845,-1.8101,1.0627;.5709,1.0485,1.997;1.3675,1.144,1.438;-3.3443,.3379,.025;-2.6485,1.0273,.1292;.2671,-1.0704,-2.1355;.3352,-.0966,-2.0309;-.4734,-1.3356,-1.5541;-1.2769,2.1138,.319;-1.4903,3.0151,.5906;-.6457,1.7648,.999;2.2179,-1.6281,-.2058;1.6008,-1.504,-.9609;1.6152,-1.7543,.5531; 0.8149554 0.6445862 0.5717102 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= 2.78D-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 -688.330266457753 -688.330266458 1 6.859650591091e+02 -2.848615005279e+03 8.637541836171e+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 7.7263 160.47 0.0199 0.000 45 46 0.69123 -688.046329890 2 Singlet-A 7.8498 157.95 0.0346 0.000 43 46 -0.14674 44 46 0.66573 3 Singlet-A 7.9114 156.72 0.0560 0.000 42 46 0.17596 43 46 0.64184 44 46 0.15086 4 Singlet-A 7.9304 156.34 0.0118 0.000 42 46 0.65940 43 46 -0.17398 5 Singlet-A 8.0132 154.73 0.0516 0.000 41 46 0.66416 41 47 0.14109 6 Singlet-A 8.0680 153.67 0.0626 0.000 39 46 -0.25276 40 46 0.62284 7 Singlet-A 8.1383 152.35 0.0365 0.000 38 46 0.36229 39 46 0.52683 40 46 0.19220 8 Singlet-A 8.1638 151.87 0.0521 0.000 37 46 0.16923 38 46 0.55122 39 46 -0.29303 40 46 -0.16513 40 47 0.11903 9 Singlet-A 8.2683 149.95 0.2549 0.000 37 46 0.64889 38 46 -0.12512 38 48 -0.10300 39 46 0.13349 10 Singlet-A 8.7791 141.23 0.0025 0.000 45 47 0.68207 11 Singlet-A 8.8948 139.39 0.0143 0.000 44 47 0.66961 45 48 0.11274 12 Singlet-A 8.9146 139.08 0.0281 0.000 39 47 -0.12354 42 47 0.13580 43 46 0.11236 43 47 0.57711 45 48 -0.24246 13 Singlet-A 8.9348 138.77 0.0035 0.000 39 47 -0.10310 42 47 0.17039 43 47 0.15883 44 47 -0.12016 45 48 0.60877 14 Singlet-A 8.9630 138.33 0.0200 0.000 39 46 -0.10354 39 47 -0.20378 40 47 -0.14303 41 47 -0.12537 42 47 0.49586 43 47 -0.28586 45 48 -0.13522 15 Singlet-A 9.0266 137.35 0.0121 0.000 40 47 -0.11456 41 46 -0.16045 41 47 0.41360 41 48 0.21727 44 48 -0.39939 16 Singlet-A 9.0341 137.24 0.0113 0.000 36 46 -0.13288 39 46 0.11070 39 47 0.24673 40 47 0.31930 41 47 -0.13892 42 47 0.25468 42 48 0.24421 44 48 -0.30902 17 Singlet-A 9.0459 137.06 0.0210 0.000 38 47 -0.15297 39 47 0.27902 40 46 0.10366 40 47 0.11226 41 47 0.29958 42 47 0.31703 42 48 -0.17053 44 48 0.29768 18 Singlet-A 9.0981 136.28 0.0154 0.000 42 48 0.33396 43 48 0.53788 44 48 0.22163 19 Singlet-A 9.1174 135.99 0.0064 0.000 37 48 0.13523 39 48 0.10921 40 47 -0.10306 40 48 -0.12245 41 47 0.14858 41 48 -0.12007 42 48 0.43384 43 48 -0.31826 44 48 0.13753 45 49 -0.15396 20 Singlet-A 9.1480 135.53 0.0052 0.000 36 46 0.10022 37 47 0.17422 38 48 0.11931 39 47 -0.24153 39 48 0.20150 40 46 -0.10699 40 47 0.30150 40 48 -0.28635 41 48 0.22255 44 48 0.13529 45 49 0.17442 PT3847.400S Sat Oct 1 03:55:57 2022 -19.13009 -19.12904 -19.12895 -19.12726 -19.12484 -19.11546 -19.11391 -19.11303 -19.11009 -1.02934 -1.02144 -1.02029 -1.01389 -1.00674 -1.00390 -0.99899 -0.99629 -0.98697 -0.54476 -0.54053 -0.53959 -0.53625 -0.53081 -0.52435 -0.52205 -0.51942 -0.51810 -0.44102 -0.43139 -0.41511 -0.41203 -0.40384 -0.38958 -0.38839 -0.38570 -0.36707 -0.33192 -0.32842 -0.32698 -0.32555 -0.32336 -0.31875 -0.31691 -0.31519 -0.30994 0.00465 0.03932 0.04456 0.05878 0.07458 0.08365 0.09337 0.10184 0.10559 0.11850 0.12103 0.13128 0.13811 0.14829 0.14934 0.15608 0.15856 0.16959 0.17257 0.18494 0.18538 0.19748 0.20787 0.21019 0.21245 0.21931 0.22248 0.23171 0.23541 0.23743 0.25116 0.25588 0.25690 0.26864 0.26915 0.27257 0.27623 0.27701 0.28510 0.28931 0.29434 0.29752 0.30177 0.31517 0.33996 0.35516 0.37373 0.42929 0.44728 0.45744 0.46092 0.47311 0.48989 0.51064 0.51693 0.52854 0.53303 0.54183 0.55599 0.56779 0.57104 0.58032 0.58365 0.59571 0.61635 0.62317 0.63094 0.64283 0.66034 0.66284 0.67339 0.68065 0.94457 0.94580 0.95347 0.96698 0.96951 0.98799 0.99352 1.00504 1.01568 1.02379 1.03274 1.03591 1.04793 1.05061 1.05961 1.07091 1.07554 1.07842 1.08964 1.09318 1.09707 1.10755 1.11840 1.12381 1.14037 1.14740 1.16784 1.21680 1.22976 1.24188 1.26171 1.28676 1.29320 1.30100 1.30400 1.31648 1.32214 1.35119 1.35483 1.36240 1.37320 1.38868 1.39548 1.40484 1.42182 1.44220 1.47214 1.48380 1.48535 1.49040 1.50965 1.54191 1.56090 1.56649 1.58532 1.60769 1.61506 1.61974 1.62795 1.63795 1.65258 1.67462 1.70729 1.71245 1.73101 1.74120 1.77524 1.78315 1.78937 1.82146 1.83877 1.85862 2.01723 2.04303 2.04769 2.05238 2.05619 2.18275 2.22388 2.27102 2.28592 2.30371 2.32358 2.33891 2.35488 2.36670 2.38605 2.40489 2.43096 2.47555 2.52751 2.54252 2.56968 2.58823 2.61556 2.67478 2.68866 2.69389 2.71252 2.71913 2.73899 2.76963 2.77367 2.78340 2.79477 2.82266 2.84327 2.87076 3.07218 3.07640 3.08314 3.09469 3.09845 3.10716 3.11309 3.11518 3.13316 3.13882 3.14687 3.14912 3.15557 3.16084 3.16220 3.17243 3.18563 3.21576 3.29808 3.30674 3.31227 3.31988 3.32960 3.34600 3.36107 3.36908 3.39886 3.67190 3.69017 3.70395 3.71006 3.72203 3.73320 3.73906 3.75363 3.78558 3.90669 3.91260 3.91467 3.92026 3.93391 3.94129 3.94696 3.95108 3.96147 4.99984 5.01072 5.02111 5.02353 5.03562 5.03849 5.05333 5.06701 5.07844 5.35122 5.39428 5.42243 5.42637 5.43955 5.46874 5.47534 5.50977 5.52393 5.64806 5.66136 5.66717 5.67512 5.67810 5.70068 5.72137 5.76234 5.77038 49.87759 49.91672 49.91823 49.92336 49.92501 49.92785 49.93426 49.94323 49.97735 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 -0.760232 0.427622 0.342265 0.390746 0.356401 0.317625 -0.784411 0.358587 -0.751359 0.374369 0.405885 0.378016 -0.755301 0.401759 -0.745148 0.372645 -0.735646 0.418765 -0.794555 0.397260 0.389923 -0.757676 0.340353 0.413641 -0.745749 0.376259 0.367955 0.00000 -4.4275 -0.3093 4.0833 6.0309 -49.9826 -50.2073 -76.9744 9.3498 9.3266 -6.3935 9.0722 8.8475 -17.9197 9.3498 9.3266 -6.3935 11.1379 -0.6509 40.1011 -53.7989 29.1937 -22.5413 -17.9612 -25.1226 35.7482 -1.8723 -1042.0113 -696.8356 -779.1460 136.9824 143.5811 42.2606 1.9412 8.0207 -86.5665 -295.4161 -306.1776 -264.0312 -3.8068 12.0267 -12.2472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3302665 RMSD=9.261e-09 PG=C01 [X(H18O9)] 0 1.7769796701 -1.6070025822 -0.7235546437 0 1.1050582996 -1.9082038349 -1.3831557633 0 2.562890511 -2.1477691272 -0.8699315764 0 -1.0255006195 -0.9254837854 1.4907756746 0 0.8820481024 -2.2648543378 2.3136822943 0 -0.0181647508 -2.0170890141 -3.3332976247 0 -1.0551185188 2.1766429217 1.595854827 0 -1.3380617588 2.8579376118 2.217505015 0 -0.6978079177 2.0639208932 -1.1962030309 0 -0.8903401499 2.2349361033 -0.2534288093 0 -0.1361836657 1.9225801009 1.8545891174 0 -1.1784375846 1.233589558 -1.3864515697 0 0.6790473109 -1.488069554 1.7786688683 0 1.1059415231 -1.636298175 0.9033016539 0 -1.8848145187 -0.5011743068 1.2859266586 0 -1.7265832662 0.4475210394 1.4624844131 0 -0.2286748627 -2.2830488454 -2.4295266894 0 -0.9037378679 -1.6357481807 -2.1205411249 0 1.9367097706 1.2066809895 -0.7484740682 0 1.0268875513 1.4949216171 -0.9787058098 0 1.9161619516 0.230878974 -0.8120933389 0 -1.9867803882 -0.4352101691 -1.4251712376 0 -2.9039976605 -0.4752518488 -1.7231746747 0 -2.0153603426 -0.5199202983 -0.4379953577 0 1.4698831418 1.2156171399 2.0123969212 0 1.731763145 1.2870133562 1.0676099189 0 1.2396544766 0.270468353 2.1066008721 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:1.777,-1.607,-.7236;1.1051,-1.9082,-1.3832;2.5629,-2.1478,-.8699;-1.0255,-.9255,1.4908;.882,-2.2649,2.3137;-.0182,-2.0171,-3.3333;-1.0551,2.1766,1.5959;-1.3381,2.8579,2.2175;-.6978,2.0639,-1.1962;-.8903,2.2349,-.2534;-.1362,1.9226,1.8546;-1.1784,1.2336,-1.3865;.679,-1.4881,1.7787;1.1059,-1.6363,.9033;-1.8848,-.5012,1.2859;-1.7266,.4475,1.4625;-.2287,-2.283,-2.4295;-.9037,-1.6357,-2.1205;1.9367,1.2067,-.7485;1.0269,1.4949,-.9787;1.9162,.2309,-.8121;-1.9868,-.4352,-1.4252;-2.904,-.4753,-1.7232;-2.0154,-.5199,-.438;1.4699,1.2156,2.0124;1.7318,1.287,1.0676;1.2397,.2705,2.1066; 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 CONF28 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 45 610.5815433826 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) -0.0259670768 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988572 0.000000 0.965148 1.563990 0.000000 3.636155 3.710054 4.465811 0.000000 3.233957 3.720691 3.601991 2.471807 0.000000 3.193974 2.253118 3.570308 5.047575 5.723649 0.000000 5.264638 5.497894 6.153912 3.104047 4.898448 6.554327 0.000000 6.187811 6.453658 7.057393 3.865244 5.584007 7.504627 0.964712 0.000000 4.452376 4.366126 5.336379 4.032837 5.792541 4.656579 2.817084 3.562835 0.000000 4.700650 4.735347 5.613643 3.612308 5.475357 5.322218 1.857525 2.587296 0.977312 0.000000 4.771265 5.167067 5.592473 3.005780 4.333840 6.515297 0.987893 1.565603 3.105275 2.260544 0.000000 4.152456 3.883971 5.069311 3.600476 5.493241 3.962746 3.130289 3.956323 0.978085 1.539297 3.473521 0.000000 2.735091 3.217939 3.316497 1.817930 0.964802 5.186344 4.058432 4.811350 4.833449 4.522518 3.507549 4.568990 0.000000 1.760060 2.302568 2.351310 2.322376 1.560251 4.399703 4.437153 5.281897 4.620936 4.506620 3.887600 4.324074 0.985128 0.000000 4.320834 4.247714 5.209710 0.980011 3.438368 5.207649 2.820489 3.528514 3.761604 3.293159 3.042314 3.263431 2.791083 3.221728 0.000000 4.612460 4.654600 5.529492 1.541901 3.858300 5.656193 1.859708 2.555604 3.277155 2.615055 2.204295 3.005795 3.103795 3.560644 0.977871 0.000000 2.718461 1.736158 3.200543 4.224534 4.871557 0.965324 6.064285 7.018218 4.542832 5.058200 6.004125 3.789037 4.377769 3.647908 4.440999 4.984726 0.000000 3.023019 2.157135 3.720713 3.682514 4.821529 1.549335 5.326241 6.261030 3.818947 4.297497 5.390037 2.974466 4.210802 3.630763 3.722068 4.225536 0.984977 0.000000 2.818324 3.285875 3.414556 4.281945 4.747702 4.571164 3.922721 4.716758 2.806422 3.048703 3.403724 3.179919 3.902544 3.391323 4.653988 4.345616 4.437684 4.246188 0.000000 3.201511 3.427966 3.954786 4.021069 4.999671 4.355509 3.380511 4.203161 1.829109 2.179314 3.092440 2.257877 4.077051 3.654140 4.194159 3.825972 4.237261 3.851259 0.981767 0.000000 1.845269 2.357897 2.465678 3.910724 4.131410 3.892486 4.291004 5.164288 3.215653 3.493538 3.766321 3.303311 3.346235 2.661839 4.402841 4.300027 3.679164 3.626040 0.978090 1.554469 0.000000 4.003905 3.425046 4.892919 3.109208 5.055373 3.165238 4.100777 4.953256 2.821264 3.115260 4.443052 1.854672 4.298807 4.053311 2.713817 3.030754 2.741199 1.760060 4.306681 3.606513 4.006557 0.000000 4.918501 4.271006 5.780329 3.749792 5.816617 3.646613 4.633234 5.393632 3.404757 3.682403 5.119647 2.451750 5.111450 4.932141 3.177121 3.519409 3.305210 2.346421 5.216454 4.459560 4.956070 0.965244 0.000000 3.955393 3.543681 4.878201 2.205552 4.360218 3.822706 3.511419 4.349752 2.997842 2.981437 3.840971 2.162130 3.620876 3.576018 1.728959 2.152013 3.204226 2.304721 4.323934 3.688798 4.020014 0.991216 1.563124 0.000000 3.942958 4.628297 4.562329 3.329165 3.542599 6.421925 2.733626 3.259423 3.964041 3.426898 1.761860 4.308839 2.826654 3.081553 3.837855 3.333133 5.903935 5.553876 2.800074 3.036602 3.024338 5.146905 5.995362 4.600373 0.000000 3.403769 4.075343 4.030207 3.560438 3.858818 5.774714 2.972742 3.635091 3.410462 3.085308 2.124266 3.807170 3.052032 2.994061 4.040410 3.580619 5.368298 5.064850 1.829376 2.174278 2.163956 4.796621 5.690724 4.424115 0.983006 0.000000 3.438516 4.116203 4.056917 2.634477 2.568779 6.033865 3.026606 3.654028 4.228327 3.737078 2.164697 4.356167 1.874640 2.258665 3.321332 3.040526 5.408594 5.108475 3.084450 3.326210 2.996332 4.835419 5.691496 4.206519 0.977336 1.534613 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:-1.7196,-1.8199,-.2824;-2.3789,-1.0894,-.1873;-2.2284,-2.6309,-.4045;.3892,.0856,1.9857;-.0402,-2.3062,2.4382;-3.7924,.5539,-.8023;2.6777,1.0466,.1217;3.6064,1.2907,.2144;.6338,1.6794,-1.7108;1.4207,1.5708,-1.1415;2.6536,.0655,.0092;-.0796,1.9101,-1.0827;.145,-1.6954,1.7147;-.5845,-1.8101,1.0627;.5709,1.0485,1.997;1.3675,1.144,1.438;-3.3443,.3379,.025;-2.6485,1.0273,.1292;.2671,-1.0704,-2.1355;.3352,-.0966,-2.0309;-.4734,-1.3356,-1.5541;-1.2769,2.1138,.319;-1.4903,3.0151,.5906;-.6457,1.7648,.999;2.2179,-1.6281,-.2058;1.6008,-1.504,-.9609;1.6152,-1.7543,.5531; 0.8149554 0.6445862 0.5717102 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= 1.56D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337348293200 -688.354214205678 -0.016865912477 -688.354286062212 -0.000071856534 -688.354298910021 -0.000012847810 -688.354305802652 -0.000006892631 -688.354305859697 -0.000000057045 -688.354305870306 -0.000000010609 -688.354305870684 -0.000000000378 -688.354305871 8 6.859047512998e+02 -2.848806018600e+03 8.639814653347e+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. PT1058.100S Sat Oct 1 03:58:10 2022 -19.12978 -19.12875 -19.12866 -19.12690 -19.12471 -19.11541 -19.11373 -19.11299 -19.10995 -1.02846 -1.02055 -1.01934 -1.01299 -1.00569 -1.00288 -0.99794 -0.99527 -0.98584 -0.54376 -0.53943 -0.53858 -0.53523 -0.52980 -0.52334 -0.52101 -0.51830 -0.51703 -0.44110 -0.43141 -0.41524 -0.41204 -0.40405 -0.38986 -0.38852 -0.38577 -0.36730 -0.33218 -0.32864 -0.32723 -0.32578 -0.32357 -0.31896 -0.31711 -0.31544 -0.31017 0.00355 0.03776 0.04264 0.05703 0.07289 0.08214 0.09181 0.10008 0.10500 0.11759 0.12031 0.13011 0.13613 0.14627 0.14746 0.15448 0.15717 0.16804 0.17090 0.18229 0.18362 0.19499 0.20479 0.20623 0.20900 0.21647 0.21851 0.22648 0.23149 0.23385 0.24656 0.25199 0.25552 0.26439 0.26541 0.26864 0.27285 0.27513 0.28276 0.28460 0.28989 0.29454 0.29838 0.31080 0.32788 0.34270 0.36372 0.39806 0.40615 0.44023 0.44786 0.45410 0.46578 0.48399 0.49172 0.49476 0.50135 0.50764 0.51001 0.51522 0.53296 0.53593 0.54679 0.55057 0.55901 0.56280 0.57090 0.58282 0.58700 0.59835 0.60226 0.61297 0.62446 0.64486 0.65702 0.65857 0.67530 0.68140 0.68730 0.69365 0.70721 0.71939 0.72406 0.74473 0.75278 0.77433 0.78915 0.80618 0.81011 0.82065 0.83680 0.84849 0.85266 0.85492 0.85602 0.86644 0.87386 0.87825 0.88755 0.89645 0.90244 0.91271 0.91416 0.91834 0.92794 0.93575 0.95016 0.95195 0.95786 0.96876 0.97195 0.97672 0.99009 0.99840 1.00543 1.01111 1.01647 1.02466 1.03648 1.03928 1.04835 1.05910 1.06282 1.07113 1.07827 1.08644 1.09117 1.09778 1.10324 1.11614 1.12175 1.13268 1.13508 1.16454 1.17152 1.17682 1.18181 1.19443 1.19696 1.21703 1.22969 1.23815 1.24709 1.25456 1.26277 1.26877 1.27649 1.29758 1.31132 1.32056 1.33120 1.34611 1.35890 1.36312 1.36777 1.38675 1.39857 1.40231 1.41923 1.43607 1.44220 1.45397 1.47285 1.49285 1.50059 1.51855 1.52454 1.53820 1.54595 1.55887 1.56514 1.57184 1.57985 1.58992 1.59819 1.62135 1.65268 1.65907 1.70233 1.71275 1.73217 1.74364 1.74872 1.79335 1.79689 1.83513 1.85805 1.89961 1.91276 1.94689 2.00754 2.03846 2.07059 2.10119 2.13014 2.14598 2.15974 2.19340 2.21209 2.22070 2.23035 2.25294 2.28211 2.29218 2.31707 2.33259 2.35198 2.70016 2.71082 2.72240 2.73558 2.74420 2.74644 2.76080 2.78162 2.80306 2.84711 2.85466 2.86155 2.87727 2.88820 2.93404 2.95414 3.00049 3.03189 3.07857 3.09899 3.12775 3.16035 3.17300 3.17873 3.19513 3.21793 3.23353 3.23843 3.25036 3.25884 3.27337 3.29279 3.31264 3.31879 3.32634 3.33766 3.34843 3.37121 3.38432 3.38952 3.41529 3.41935 3.43234 3.43648 3.44544 3.45221 3.45833 3.47094 3.47748 3.48526 3.49823 3.50175 3.51631 3.53013 3.53428 3.54565 3.55616 3.57392 3.58964 3.59535 3.59918 3.62160 3.63511 3.78962 3.82976 3.83468 3.85097 3.86281 3.93571 3.96825 3.97259 3.98263 4.01349 4.02708 4.04550 4.05536 4.05897 4.11056 4.12389 4.14570 4.14728 4.17281 4.17648 4.19005 4.19427 4.20764 4.23480 4.24506 4.26124 4.28200 4.32428 4.34328 4.35972 4.36156 4.37723 4.39372 4.39819 4.41637 4.43265 4.63368 4.64379 4.65117 4.65508 4.65725 4.73367 4.75780 4.76354 4.79461 4.84004 4.85215 4.85942 4.86240 4.88156 4.88764 4.90209 4.91142 4.92382 5.01782 5.03450 5.04550 5.04729 5.05095 5.11997 5.15557 5.18144 5.18707 5.19146 5.20085 5.21544 5.22432 5.22987 5.24645 5.25597 5.26832 5.28234 5.28305 5.29150 5.29682 5.30801 5.31655 5.33759 5.34353 5.36220 5.36309 5.37881 5.38994 5.39364 5.39957 5.40742 5.41295 5.42564 5.43622 5.44594 5.45456 5.45843 5.46262 5.47706 5.47886 5.51235 5.52971 5.55145 5.56929 5.57285 5.58192 5.58336 5.59309 5.59510 5.59948 5.60793 5.61890 5.62906 5.63883 5.66654 5.69011 5.69770 5.71382 5.73556 5.75418 5.76485 5.76662 5.78693 5.80670 5.82774 5.87289 5.89490 5.90937 5.93724 5.94009 5.95819 6.93268 6.94314 6.96271 6.97566 6.98380 6.98929 7.00430 7.01063 7.01558 7.02551 7.03674 7.05797 7.06585 7.08026 7.10470 7.11529 7.13764 7.18382 14.36159 14.37363 14.37932 14.38172 14.38354 14.38666 14.39128 14.39342 14.39689 14.39898 14.39982 14.41043 14.41352 14.41978 14.43606 14.43923 14.44622 14.45458 14.45782 14.47283 14.48032 14.48169 14.48703 14.49428 14.49833 14.51484 14.51632 14.66700 14.66829 14.67330 14.67609 14.68477 14.69300 14.69969 14.70809 14.72099 15.04914 15.05459 15.06483 15.06778 15.06933 15.08036 15.08370 15.08721 15.09293 50.01041 50.01574 50.03121 50.03648 50.04544 50.07078 50.07748 50.08593 50.10781 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 -0.764410 0.486547 0.299112 0.428981 0.315410 0.295592 -0.751867 0.320164 -0.806138 0.385781 0.447646 0.411551 -0.753590 0.459937 -0.838004 0.395575 -0.810833 0.504292 -0.870272 0.435975 0.425675 -0.795050 0.298240 0.496025 -0.812566 0.416638 0.379588 -0.00000 -4.3009 -0.3126 3.9715 5.8624 -49.4804 -49.8201 -75.6843 9.0884 8.8799 -6.1585 8.8479 8.5082 -17.3561 9.0884 8.8799 -6.1585 10.9312 -0.6367 38.4989 -52.1713 27.9238 -21.8439 -17.1225 -24.4522 34.6982 -1.7014 -1032.3441 -695.5194 -765.1960 134.4973 138.5813 40.8674 2.5852 6.2262 -84.2198 -292.8588 -305.1121 -259.4644 -3.3671 11.8435 -12.3703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3543059 RMSD=7.241e-09 Dipole=-0.5830842,-2.2250512,-0.1700857 Quadrupole=-1.265129,-2.1748862,3.4400152,-13.9470103,0.9792374,5.5267404 PG=C01 [X(H18O9)] 0 1.7769796701 -1.6070025822 -0.7235546437 0 1.1050582996 -1.9082038349 -1.3831557633 0 2.562890511 -2.1477691272 -0.8699315764 0 -1.0255006195 -0.9254837854 1.4907756746 0 0.8820481024 -2.2648543378 2.3136822943 0 -0.0181647508 -2.0170890141 -3.3332976247 0 -1.0551185188 2.1766429217 1.595854827 0 -1.3380617588 2.8579376118 2.217505015 0 -0.6978079177 2.0639208932 -1.1962030309 0 -0.8903401499 2.2349361033 -0.2534288093 0 -0.1361836657 1.9225801009 1.8545891174 0 -1.1784375846 1.233589558 -1.3864515697 0 0.6790473109 -1.488069554 1.7786688683 0 1.1059415231 -1.636298175 0.9033016539 0 -1.8848145187 -0.5011743068 1.2859266586 0 -1.7265832662 0.4475210394 1.4624844131 0 -0.2286748627 -2.2830488454 -2.4295266894 0 -0.9037378679 -1.6357481807 -2.1205411249 0 1.9367097706 1.2066809895 -0.7484740682 0 1.0268875513 1.4949216171 -0.9787058098 0 1.9161619516 0.230878974 -0.8120933389 0 -1.9867803882 -0.4352101691 -1.4251712376 0 -2.9039976605 -0.4752518488 -1.7231746747 0 -2.0153603426 -0.5199202983 -0.4379953577 0 1.4698831418 1.2156171399 2.0123969212 0 1.731763145 1.2870133562 1.0676099189 0 1.2396544766 0.270468353 2.1066008721