Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF178 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4391,-.4436,.1885;2.1067,.4255,-.1659;3.2887,-.2672,.6041;-2.4414,.4197,1.5807;-2.1808,-1.9198,-1.0565;2.2592,-1.4781,-1.2637;1.3886,1.7232,-.8894;.8428,1.219,-1.5295;-.2893,2.6698,1.0655;.2534,3.2572,1.6007;.7617,2.0631,-.2156;-.4711,1.8997,1.6422;-1.6379,-1.1921,-.7382;-2.2398,-.6221,-.2038;-3.1246,.3953,.8793;-3.0727,1.2671,.4742;1.9663,-1.9731,-2.0548;1.3183,-2.5945,-1.7076;.0275,.0236,-2.615;-.6466,-.3349,-2.0074;.7338,-.6478,-2.5735;.2442,-1.6376,1.3279;-.3683,-1.6239,.5685;1.0698,-1.2404,.9832;-.9255,.4375,2.5226;-.9135,.3615,3.4815;-.444,-.3536,2.166; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211507/Gau-30714.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211507/" 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 CONF178 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 1 1 1 1 2 4 4 5 6 7 7 8 9 9 9 12 13 13 13 14 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 15 25 13 17 8 11 19 10 11 12 25 14 20 23 15 16 18 21 20 21 23 24 27 26 27 0.9957 0.9621 1.792 1.7724 1.6502 0.9795 1.7847 0.9621 0.9781 0.9807 0.9811 1.8089 0.9623 1.7646 0.9791 1.7663 0.9862 1.8243 1.8724 1.7295 0.9627 0.9625 1.8827 0.9758 0.9753 0.9757 0.9789 1.6807 0.962 0.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 2 2 8 10 10 11 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 23 23 24 4 4 4 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 24 6 24 24 8 11 11 11 12 12 14 20 23 20 23 23 14 16 16 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.766 100.4867 107.1004 122.9972 124.8114 91.5092 97.1264 104.4403 105.7033 106.1234 104.904 105.5345 105.7823 115.5828 116.0462 115.9145 99.7284 103.029 96.0974 103.9533 103.98 103.6937 93.5888 96.4992 100.3988 95.9104 102.7641 104.4574 96.914 102.1758 87.92 122.4081 102.3939 123.9829 110.8551 106.8048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 15 1 7 7 9 13 13 17 13 1 22 1 15 1 7 7 9 13 13 17 13 1 22 2 4 6 8 11 12 14 20 21 23 24 27 2 4 6 8 11 12 14 20 21 23 24 27 7 25 17 19 9 25 15 19 19 22 22 25 7 25 17 19 9 25 15 19 19 22 22 25 4 8 5 4 5 1 7 1 2 2 9 7 4 8 5 4 5 1 7 1 2 2 9 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.1803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.4674 168.7732 180.8348 181.7154 179.707 175.6156 170.4555 171.1706 175.3277 176.3797 175.0178 188.3396 183.3018 175.261 190.7869 177.114 187.0757 186.237 174.239 191.085 166.8233 173.6078 172.087 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 3 3 6 6 24 24 2 2 3 3 24 24 2 2 3 3 6 6 2 2 8 8 2 2 11 11 10 10 10 11 11 11 5 5 20 20 23 23 5 5 14 14 23 23 5 5 14 14 20 20 14 14 14 16 16 16 6 6 18 18 23 23 23 24 24 24 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 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 9 9 9 9 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 25 25 25 25 25 25 8 11 8 11 8 11 18 21 18 21 18 21 23 27 23 27 23 27 10 12 10 12 20 21 20 21 4 26 27 4 26 27 4 16 4 16 4 16 8 21 8 21 8 21 24 27 24 27 24 27 12 26 27 12 26 27 8 20 8 20 4 12 26 4 12 26 155.7976 -96.8367 26.4886 133.8543 -66.5762 40.7896 -117.0045 -20.9593 124.8814 -139.0734 -9.8744 86.1708 55.1309 -44.1309 -179.3346 81.4036 -45.8142 -145.076 85.8443 -24.6264 -172.2292 77.3002 74.559 -28.8438 -30.8231 -134.2259 148.7075 21.0385 -109.6646 -98.1877 134.1432 3.4401 131.9563 -122.6907 -95.2102 10.1429 12.0151 117.3681 -177.6488 -80.7004 54.4213 151.3697 -52.1982 44.7501 130.5098 -127.3506 -117.5505 -15.4109 0.7041 102.8437 92.3709 -137.5508 -18.0451 -11.5883 118.4901 -122.0042 17.0803 -83.5745 120.8361 20.1814 15.9255 -74.2761 145.5258 121.5632 31.3617 -108.8364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 605.5789028099 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= 1.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 29 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00127 0.00186 0.00228 0.00294 0.00334 0.00408 0.00433 0.00471 0.00634 0.00657 0.00795 0.00940 0.01276 0.01387 0.01421 0.01718 0.01958 0.02353 0.02769 0.03436 0.03543 0.03708 0.03900 0.04016 0.04112 0.04284 0.04319 0.04568 0.04720 0.04845 0.04932 0.05183 0.05231 0.05335 0.05484 0.05633 0.05865 0.05928 0.06191 0.06284 0.06338 0.06486 0.06561 0.06708 0.06870 0.06976 0.07104 0.07199 0.07452 0.07679 0.07927 0.08719 0.08855 0.09301 0.10148 0.10574 0.41457 0.44784 0.45424 0.46842 0.48395 0.48796 0.49548 0.50009 0.50393 0.50710 0.51530 0.52636 0.54951 0.54995 0.55021 0.55039 0.55089 0.57825 -7.16474909e-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 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 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 1.87211 1.82324 3.40754 3.43328 3.27228 1.85500 3.39786 1.82370 1.85402 1.85656 1.85417 3.44722 1.82377 3.41684 1.85421 3.37801 1.86350 3.42380 3.47870 3.34010 1.82458 1.82375 3.49828 1.85091 1.85116 1.84991 1.85070 3.27852 1.82294 1.87100 1.86320 1.76615 1.77894 2.16438 2.16102 1.66374 1.67622 1.88901 1.85134 1.90128 1.83505 1.82265 1.85456 2.04899 2.12548 1.98247 1.77356 1.66334 1.69799 1.82826 1.90325 1.83565 1.64681 1.90290 1.78719 1.68926 1.81814 1.83899 1.70664 1.84370 1.45662 2.16399 1.80085 2.16325 1.96296 1.86936 3.04781 2.97785 3.00675 3.21068 3.17545 3.09250 3.02814 3.04076 2.98926 3.12573 3.07807 3.03301 3.35328 3.25082 2.96253 3.32358 3.09054 3.28877 3.26981 3.13474 3.17091 2.93412 3.09015 2.98218 2.85153 -1.55400 0.56318 2.44083 -1.11328 0.76437 -2.47013 -0.57074 1.76211 -2.62169 -0.67896 1.22043 1.01725 -0.75708 3.09604 1.32172 -0.76983 -2.54415 1.45021 -0.49375 -3.04725 1.29197 1.32516 -0.51211 -0.58257 -2.41985 2.59381 0.39113 -1.93011 -1.67581 2.40469 0.08346 2.34379 -2.06963 -1.59349 0.27627 0.11988 1.98964 3.10802 -1.44447 0.90066 2.63135 -0.91917 0.81153 2.24577 -2.17810 -2.01597 -0.15666 -0.01065 1.84867 1.75785 -2.29270 -0.19169 -0.15967 2.07296 -2.10921 0.49697 -1.30256 2.35863 0.55910 0.16715 -1.32426 2.47058 2.03779 0.54638 -1.94197 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 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 0.00001 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 -0.00002 -0.00000 0.00015 0.00004 -0.00005 -0.00002 0.00013 -0.00000 -0.00000 -0.00002 -0.00001 0.00008 0.00000 -0.00006 -0.00001 0.00017 -0.00003 0.00008 0.00040 0.00024 -0.00000 0.00000 0.00016 -0.00001 -0.00001 -0.00002 -0.00000 -0.00017 -0.00000 0.00002 0.00004 -0.00010 0.00006 -0.00023 -0.00022 0.00050 0.00018 0.00028 0.00012 0.00007 -0.00004 -0.00013 0.00001 -0.00007 -0.00009 -0.00015 -0.00009 0.00039 -0.00008 -0.00003 0.00008 -0.00005 -0.00015 0.00005 -0.00000 -0.00019 0.00000 -0.00003 -0.00018 0.00014 0.00007 -0.00010 -0.00003 0.00007 0.00005 -0.00005 -0.00013 -0.00005 -0.00007 0.00011 0.00008 -0.00005 -0.00009 -0.00015 0.00026 -0.00025 -0.00008 0.00011 0.00007 -0.00011 0.00018 0.00013 -0.00024 -0.00012 -0.00007 0.00026 0.00005 0.00015 -0.00011 0.00017 -0.00009 0.00013 0.00020 0.00042 -0.00029 -0.00007 -0.00015 -0.00015 -0.00004 -0.00004 -0.00002 -0.00002 0.00027 0.00046 0.00024 0.00043 0.00028 0.00047 -0.00061 -0.00049 -0.00026 -0.00014 -0.00008 -0.00002 -0.00045 -0.00039 0.00053 0.00057 0.00053 0.00048 0.00051 0.00048 -0.00025 -0.00030 -0.00049 -0.00054 -0.00012 -0.00018 0.00003 -0.00020 0.00021 -0.00002 0.00019 -0.00004 -0.00006 0.00004 -0.00009 0.00000 -0.00019 -0.00010 0.00028 0.00036 0.00022 0.00023 0.00030 0.00017 -0.00006 -0.00005 -0.00014 -0.00013 -0.00024 -0.00035 -0.00042 -0.00028 -0.00039 -0.00046 -0.00004 -0.00000 -0.00014 0.00021 0.00031 0.00002 -0.00016 -0.00001 0.00000 -0.00002 -0.00001 0.00014 -0.00000 -0.00002 -0.00001 -0.00006 -0.00000 -0.00013 0.00009 -0.00005 0.00000 -0.00001 -0.00016 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 -0.00002 0.00005 -0.00012 -0.00015 0.00015 0.00008 0.00011 0.00009 -0.00002 0.00007 0.00002 -0.00007 -0.00000 0.00006 -0.00005 -0.00004 0.00008 -0.00005 0.00001 -0.00004 0.00008 -0.00000 -0.00022 -0.00011 0.00001 0.00005 0.00003 0.00000 -0.00015 -0.00001 -0.00010 -0.00007 0.00007 0.00010 0.00000 -0.00001 0.00007 -0.00021 0.00019 -0.00008 -0.00007 -0.00001 0.00006 0.00003 0.00008 0.00006 0.00001 0.00013 0.00023 -0.00009 0.00025 0.00017 0.00004 -0.00009 0.00009 0.00004 -0.00012 0.00004 -0.00009 0.00004 -0.00031 -0.00030 -0.00009 -0.00008 -0.00015 -0.00014 0.00009 -0.00004 0.00011 -0.00002 -0.00000 -0.00013 0.00016 0.00033 0.00013 0.00030 0.00011 0.00028 0.00007 0.00004 0.00020 0.00017 0.00006 0.00003 -0.00002 -0.00006 -0.00027 -0.00015 -0.00022 -0.00023 -0.00011 -0.00018 -0.00025 -0.00027 -0.00017 -0.00019 -0.00019 -0.00022 -0.00007 0.00000 -0.00007 0.00000 -0.00013 -0.00006 0.00007 0.00002 0.00010 0.00005 0.00006 0.00001 0.00004 0.00002 0.00007 -0.00002 -0.00003 0.00001 0.00006 0.00002 -0.00003 -0.00006 0.00010 0.00017 0.00004 0.00007 0.00013 0.00001 -0.00006 -0.00001 0.00001 0.00024 0.00026 -0.00000 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00021 -0.00000 -0.00007 -0.00001 0.00011 -0.00004 -0.00005 0.00049 0.00019 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00020 -0.00000 0.00002 0.00002 -0.00005 -0.00005 -0.00038 -0.00007 0.00057 0.00029 0.00037 0.00010 0.00014 -0.00002 -0.00020 0.00001 -0.00001 -0.00014 -0.00019 -0.00001 0.00034 -0.00007 -0.00007 0.00015 -0.00006 -0.00037 -0.00006 0.00001 -0.00014 0.00003 -0.00003 -0.00032 0.00013 -0.00003 -0.00017 0.00004 0.00017 0.00005 -0.00006 -0.00006 -0.00025 0.00012 0.00004 0.00001 -0.00006 -0.00003 -0.00013 0.00034 -0.00019 -0.00007 0.00024 0.00030 -0.00020 0.00043 0.00030 -0.00019 -0.00021 0.00002 0.00030 -0.00007 0.00019 -0.00019 0.00022 -0.00041 -0.00017 0.00011 0.00034 -0.00044 -0.00020 -0.00006 -0.00018 0.00006 -0.00006 -0.00003 -0.00015 0.00043 0.00079 0.00037 0.00073 0.00038 0.00074 -0.00054 -0.00046 -0.00006 0.00003 -0.00002 0.00001 -0.00048 -0.00045 0.00026 0.00042 0.00031 0.00025 0.00040 0.00030 -0.00050 -0.00057 -0.00065 -0.00073 -0.00032 -0.00040 -0.00004 -0.00020 0.00015 -0.00001 0.00006 -0.00010 0.00001 0.00006 0.00000 0.00005 -0.00013 -0.00008 0.00032 0.00038 0.00029 0.00021 0.00027 0.00018 0.00000 -0.00003 -0.00017 -0.00020 -0.00013 -0.00018 -0.00038 -0.00021 -0.00026 -0.00045 1.87204 1.82324 3.40756 3.43352 3.27254 1.85500 3.39783 1.82369 1.85402 1.85652 1.85415 3.44743 1.82376 3.41677 1.85419 3.37812 1.86346 3.42375 3.47919 3.34029 1.82457 1.82375 3.49828 1.85090 1.85115 1.84988 1.85068 3.27832 1.82294 1.87102 1.86322 1.76610 1.77889 2.16399 2.16094 1.66431 1.67651 1.88938 1.85144 1.90142 1.83503 1.82245 1.85457 2.04898 2.12533 1.98227 1.77355 1.66368 1.69793 1.82820 1.90340 1.83559 1.64644 1.90283 1.78719 1.68912 1.81818 1.83896 1.70632 1.84383 1.45659 2.16381 1.80088 2.16342 1.96301 1.86930 3.04775 2.97760 3.00687 3.21072 3.17546 3.09244 3.02811 3.04063 2.98960 3.12555 3.07800 3.03325 3.35358 3.25062 2.96296 3.32388 3.09035 3.28855 3.26984 3.13505 3.17084 2.93431 3.08996 2.98239 2.85112 -1.55417 0.56329 2.44118 -1.11372 0.76417 -2.47019 -0.57093 1.76218 -2.62174 -0.67898 1.22028 1.01768 -0.75629 3.09641 1.32245 -0.76944 -2.54341 1.44967 -0.49421 -3.04731 1.29200 1.32514 -0.51211 -0.58305 -2.42030 2.59407 0.39154 -1.92979 -1.67556 2.40510 0.08376 2.34329 -2.07021 -1.59414 0.27554 0.11956 1.98925 3.10799 -1.44467 0.90081 2.63134 -0.91910 0.81143 2.24578 -2.17804 -2.01597 -0.15660 -0.01078 1.84858 1.75817 -2.29232 -0.19140 -0.15946 2.07323 -2.10903 0.49697 -1.30259 2.35846 0.55890 0.16702 -1.32444 2.47020 2.03758 0.54612 -1.94242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001222 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.571399e-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 1 1 1 1 2 4 4 5 6 7 7 8 9 9 9 12 13 13 13 14 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 15 25 13 17 8 11 19 10 11 12 25 14 20 23 15 16 18 21 20 21 23 24 27 26 27 0.9907 0.9648 1.8032 1.8168 1.7316 0.9816 1.7981 0.9651 0.9811 0.9825 0.9812 1.8242 0.9651 1.8081 0.9812 1.7876 0.9861 1.8118 1.8408 1.7675 0.9655 0.9651 1.8512 0.9795 0.9796 0.9789 0.9793 1.7349 0.9647 0.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 2 2 8 10 10 11 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 23 23 24 4 4 4 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 24 6 24 24 8 11 11 11 12 12 14 20 23 20 23 23 14 16 16 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.7537 101.1929 101.9257 124.0096 123.8171 95.3254 96.0405 108.2325 106.074 108.9356 105.1405 104.43 106.2585 117.3983 121.7808 113.5869 101.6175 95.3024 97.2878 104.7518 109.0479 105.1749 94.3553 109.0279 102.3982 96.7874 104.1719 105.3665 97.7833 105.6361 83.4584 123.9874 103.181 123.9451 112.4693 107.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 15 1 7 7 9 13 13 17 13 1 22 1 15 1 7 7 9 13 13 17 13 1 2 4 6 8 11 12 14 20 21 23 24 27 2 4 6 8 11 12 14 20 21 23 24 7 25 17 19 9 25 15 19 19 22 22 25 7 25 17 19 9 25 15 19 19 22 22 4 8 5 4 5 1 7 1 2 2 9 7 4 8 5 4 5 1 7 1 2 2 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6185 172.2739 183.9585 181.9396 177.1874 173.4997 174.2225 171.2718 179.0914 176.3605 173.7786 192.1285 186.2582 169.7404 190.4272 177.0749 188.4324 187.3466 179.6074 181.6799 168.1125 177.0526 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 3 3 6 6 24 24 2 2 3 3 24 24 2 2 3 3 6 6 2 2 8 8 2 2 11 11 10 10 10 11 11 11 5 5 20 20 23 23 5 5 14 14 23 23 5 5 14 14 20 20 14 14 14 16 16 16 6 6 18 18 23 23 23 24 24 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 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 9 9 9 9 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 25 25 25 25 25 8 11 8 11 8 11 18 21 18 21 18 21 23 27 23 27 23 27 10 12 10 12 20 21 20 21 4 26 27 4 26 27 4 16 4 16 4 16 8 21 8 21 8 21 24 27 24 27 24 27 12 26 27 12 26 27 8 20 8 20 4 12 26 4 12 163.3807 -89.0377 32.2679 139.8495 -63.7863 43.7954 -141.528 -32.7011 100.9615 -150.2116 -38.9013 69.9256 58.2839 -43.3774 177.3901 75.7288 -44.1077 -145.769 83.091 -28.2899 -174.5947 74.0244 75.9263 -29.3419 -33.379 -138.6472 148.6142 22.4099 -110.5869 -96.0169 137.7788 4.782 134.2892 -118.5813 -91.3005 15.829 6.8687 113.9981 178.0767 -82.762 51.604 150.7654 -52.6643 46.4971 128.6732 -124.796 -115.5066 -8.9757 -0.6101 105.9207 100.7176 -131.3623 -10.9828 -9.1485 118.7717 -120.8488 28.4743 -74.6312 135.1394 32.034 9.5771 -75.8744 141.5535 116.7569 31.3053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256889524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4391,-.4436,.1885;2.1067,.4255,-.1659;3.2887,-.2672,.6041;-2.4414,.4197,1.5807;-2.1808,-1.9198,-1.0565;2.2592,-1.4781,-1.2637;1.3886,1.7232,-.8894;.8428,1.219,-1.5295;-.2893,2.6698,1.0655;.2534,3.2572,1.6007;.7617,2.0631,-.2156;-.4711,1.8997,1.6422;-1.6379,-1.1921,-.7382;-2.2398,-.6221,-.2038;-3.1246,.3953,.8793;-3.0727,1.2671,.4742;1.9662,-1.9731,-2.0548;1.3183,-2.5945,-1.7077;.0275,.0236,-2.615;-.6466,-.3349,-2.0074;.7338,-.6478,-2.5735;.2442,-1.6376,1.3279;-.3683,-1.6239,.5685;1.0698,-1.2404,.9832;-.9255,.4375,2.5226;-.9135,.3615,3.4815;-.444,-.3536,2.166; 0.000000 0.995740 0.000000 0.962121 1.571587 0.000000 5.148105 4.871933 5.853141 0.000000 5.007257 4.967563 5.950126 3.534960 0.000000 1.791982 2.202778 2.452502 5.812746 4.466768 0.000000 2.638292 1.650196 3.130948 4.740199 5.102958 3.338588 0.000000 2.874706 2.021524 3.569826 4.593230 4.383807 3.057946 0.980741 0.000000 4.231691 3.506291 4.652030 3.155865 5.398576 5.396773 2.744682 3.181258 0.000000 4.524180 3.817587 4.756889 3.913266 6.307723 5.886520 3.137284 3.781491 0.962333 0.000000 3.043157 2.119721 3.533872 4.023306 5.022808 3.985089 0.981116 1.563747 1.764648 2.232321 0.000000 4.009289 3.476754 4.462021 2.464962 4.979436 5.225794 3.146302 3.499949 0.979146 1.539323 2.235667 0.000000 4.247434 4.119010 5.189236 2.936085 0.962116 3.942776 4.204937 3.548680 4.470536 5.370605 4.077626 4.072693 0.000000 4.698694 4.471137 5.598443 2.076166 1.553864 4.700756 4.374471 3.827450 4.031371 4.951909 4.027315 3.591050 0.986239 0.000000 5.668891 5.334815 6.453313 0.979480 3.161919 6.089985 5.026040 4.713913 3.639601 4.485751 4.368485 3.144255 2.710418 1.729512 0.000000 5.778233 5.286207 6.545066 1.529980 3.646139 6.243812 4.687296 4.398620 3.172414 4.036401 3.976405 2.921070 3.094467 2.173104 0.962666 0.000000 2.755915 3.056365 3.424733 6.194309 4.265838 0.978119 3.918502 3.424581 6.031624 6.607033 4.596149 5.882834 3.915759 4.789767 6.335229 6.502698 0.000000 3.078595 3.481313 3.826619 5.833879 3.622584 1.526083 4.395158 3.847198 6.163441 6.806042 4.922349 5.884062 3.412602 4.337270 5.947359 6.241235 0.962529 0.000000 3.727383 3.237727 4.591578 4.884237 3.328965 3.010215 2.778305 1.808874 4.544072 5.317821 3.233501 4.678933 2.788118 3.372117 4.720574 4.549741 2.838900 3.056790 0.000000 3.788839 3.398579 4.723480 4.082243 2.402023 3.209963 3.102882 2.204839 4.312562 5.170238 3.308174 4.282985 1.824332 2.423528 3.873811 3.822306 3.084339 3.009459 0.975763 0.000000 3.252393 2.972128 4.095060 5.336512 3.523361 2.175260 2.981019 2.141652 5.029430 5.736154 3.592925 5.070890 3.047854 3.802386 5.281760 5.238706 1.882685 2.209342 0.975346 1.524450 0.000000 2.746195 3.155459 3.416237 3.392468 3.412574 3.286695 4.185852 4.084502 4.348248 4.902441 4.042953 3.622591 2.830085 3.089885 3.960175 4.490826 3.810584 3.359159 4.284004 3.689806 4.054652 0.000000 3.069019 3.296226 3.900657 3.082011 2.452242 3.206565 4.051599 3.735013 4.323096 5.027665 3.935182 3.685034 1.872380 2.258883 3.430947 3.959851 3.528944 2.994571 3.606284 2.893814 3.469778 0.975699 0.000000 1.772408 2.273945 2.452367 3.929550 3.897247 2.553416 3.520118 3.523303 4.140473 4.612618 3.527756 3.559354 3.208905 3.569948 4.503283 4.868929 3.251138 3.022611 3.953587 3.565054 3.621335 0.978900 1.545038 0.000000 4.188721 4.052464 4.683668 1.784714 4.465643 5.305469 4.318591 4.489646 2.740654 3.192322 3.603765 1.766256 3.714186 3.206701 2.745558 3.081274 5.926672 5.667673 5.241547 4.603760 5.468161 2.664846 2.894508 3.027570 0.000000 4.767826 4.735911 5.131526 2.439469 5.234869 5.997256 5.124332 5.378626 3.399244 3.644761 4.401161 2.438153 4.554554 4.038314 3.414952 3.811318 6.662847 6.375429 6.177899 5.539295 6.355688 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0.5527864 0.5022308 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= 2.12D-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 -2.06900952e+00 4.37628306e-01 2.02077379e+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 0.000121716 -0.001565145 -0.000393918 0.000609781 0.000209358 0.000442652 0.002351781 0.000179325 0.001230735 0.002241045 0.000418086 0.002027843 -0.001604067 -0.002315765 -0.001329531 0.001055015 0.001680120 0.002572332 0.001380296 0.001601993 -0.001253538 -0.001122788 -0.000613405 -0.001533403 -0.000979515 0.000879440 -0.002540781 0.001411449 0.002247098 0.001405333 -0.001240884 0.001216242 0.001054948 -0.001025294 -0.002133401 0.002132700 0.002997750 0.000435659 0.000107783 -0.000824134 0.000117250 0.000426898 -0.001889396 -0.001468229 -0.000054670 -0.001120015 0.002998648 -0.001612500 0.000759716 0.000248105 -0.002929619 -0.001961959 -0.002998523 0.000306640 0.000007284 0.002897102 -0.002279388 -0.002628181 -0.001354380 0.002185071 0.002273988 -0.001878662 -0.000192634 0.000054579 -0.001775513 0.001626427 -0.002093869 0.000142204 -0.002476872 0.002127704 0.000394874 -0.001054309 -0.000965013 0.000869727 -0.001007014 -0.000021983 0.000263989 0.002827762 0.000084995 -0.000696199 0.000311054 0.002998648 0.001577315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326445865313 -688.326447016303 -0.000001150989 -688.326447008325 0.000000007978 -688.326447034519 -0.000000026194 -688.326447034688 -0.000000000169 -688.326447034722 -0.000000000034 -688.326447035 6 6.859580327056e+02 -2.823352639883e+03 8.511326294511e+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) PT9836.500S Sat Oct 1 14:41:04 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 -0.792367 0.426176 0.344680 0.390599 0.331676 0.393866 -0.817786 0.383255 -0.752499 0.321328 0.437504 0.425711 -0.778118 0.450471 -0.688912 0.304946 -0.692625 0.303761 -0.747063 0.383072 0.364403 -0.746982 0.353461 0.414283 -0.786634 0.346768 0.427025 -0.00000 -19.12989 -19.12951 -19.12840 -19.12597 -19.12360 -19.12297 -19.11483 -19.11092 -19.11024 -1.02878 -1.02219 -1.01909 -1.01110 -1.00936 -1.00817 -0.99951 -0.99452 -0.98757 -0.54727 -0.54437 -0.53848 -0.53194 -0.52880 -0.52836 -0.52560 -0.52329 -0.51782 -0.43834 -0.42955 -0.42101 -0.41057 -0.40036 -0.38865 -0.38528 -0.38267 -0.36777 -0.33113 -0.32922 -0.32741 -0.32567 -0.32324 -0.32125 -0.31791 -0.31631 -0.31074 0.00321 0.03386 0.04550 0.05824 0.07051 0.07583 0.08697 0.10189 0.11037 0.12227 0.12557 0.12842 0.13466 0.13983 0.14590 0.15097 0.16129 0.16333 0.17396 0.17801 0.18382 0.19076 0.19850 0.20741 0.20863 0.21742 0.22260 0.22800 0.23051 0.23331 0.24633 0.25408 0.25717 0.26593 0.26963 0.27314 0.27713 0.28060 0.28206 0.28646 0.29028 0.29594 0.29805 0.30113 0.30727 0.33152 0.37106 0.38679 0.39148 0.42532 0.45710 0.46627 0.47800 0.49654 0.51063 0.52058 0.52499 0.54633 0.55099 0.55764 0.57209 0.57828 0.58607 0.59128 0.60525 0.61259 0.62294 0.63334 0.63896 0.66748 0.67673 0.68970 0.93413 0.94227 0.95046 0.95926 0.96957 0.97432 0.98686 1.00086 1.01828 1.02634 1.03455 1.04480 1.05059 1.05684 1.05950 1.06575 1.07296 1.07699 1.08323 1.09047 1.10015 1.10308 1.11222 1.11570 1.13007 1.13326 1.15458 1.22865 1.25129 1.26175 1.27206 1.27776 1.28945 1.29545 1.29787 1.30897 1.32444 1.33381 1.35168 1.35805 1.36273 1.38330 1.40112 1.41156 1.42064 1.42828 1.43871 1.45421 1.47327 1.48367 1.50353 1.52395 1.53425 1.54645 1.57612 1.59038 1.59762 1.62223 1.63685 1.64868 1.66444 1.68680 1.70145 1.71911 1.72691 1.75660 1.76620 1.77661 1.80552 1.81094 1.82667 1.85036 2.02169 2.02855 2.03406 2.04898 2.05063 2.05863 2.21293 2.22122 2.26797 2.28369 2.28886 2.32066 2.35159 2.36553 2.38887 2.41344 2.44073 2.45883 2.54600 2.56067 2.57044 2.58995 2.59247 2.61528 2.68687 2.69002 2.70254 2.71016 2.73564 2.74179 2.76309 2.77365 2.81081 2.83095 2.84284 2.85464 3.05881 3.07136 3.07707 3.08746 3.09254 3.10484 3.10585 3.11009 3.12134 3.13397 3.14519 3.14743 3.15607 3.16868 3.17290 3.17955 3.20667 3.21173 3.29276 3.30616 3.31136 3.31336 3.32776 3.33268 3.34479 3.35321 3.36835 3.68687 3.68903 3.69798 3.71507 3.72804 3.73039 3.74492 3.75268 3.76638 3.89544 3.90450 3.91773 3.92161 3.92582 3.93583 3.94115 3.95157 3.96160 4.99994 5.01017 5.01383 5.01959 5.02412 5.03194 5.04383 5.04967 5.06639 5.34476 5.37848 5.39077 5.41122 5.42338 5.45939 5.46612 5.48644 5.50087 5.63226 5.64849 5.64993 5.66057 5.67508 5.69759 5.71501 5.75280 5.77119 49.87831 49.88438 49.89435 49.90760 49.91741 49.93106 49.93458 49.95701 49.97271 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 -0.750227 0.396592 0.343004 0.391495 0.341626 0.391807 -0.803717 0.376106 -0.744248 0.322191 0.428826 0.410871 -0.777921 0.441936 -0.698119 0.309726 -0.715468 0.312509 -0.779346 0.398024 0.390773 -0.758348 0.366926 0.409203 -0.768542 0.350865 0.413454 -0.00000 -1.71599472e+00 4.19780647e-01 2.31871001e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3616 1.0670 5.8936 7.4092 -65.9755 -45.0634 -71.0956 -9.7552 7.9463 7.8652 -5.2640 15.6481 -10.3841 -9.7552 7.9463 7.8652 -52.0279 -1.5990 21.3555 2.3593 28.4576 51.8347 -26.9671 11.3701 24.7073 -5.7983 -1821.4804 -538.3843 -676.4089 -139.5691 24.0465 -81.2729 25.7498 20.9197 50.3427 -356.7343 -303.4570 -244.6860 11.5263 49.3187 15.1854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.326447 7.795E-9 1.071E-5 0.6943139,3.0828146,-3.7771285,1.6267694,9.3857177,11.1341934 C01 [X(H18O9)] -0.2414648 -0.5302967 2.8561775 -0.000008388 0.000016424 -0.000000446 0.000018174 -0.000022208 0.000028460 0.000003786 -0.000000028 -0.000010259 0.000004582 -0.000002065 0.000009744 0.000004884 0.000005846 -0.000002152 -0.000005066 0.000018831 0.000002961 -0.000016430 -0.000008448 0.000009814 0.000007404 0.000032781 0.000011944 0.000000897 0.000000406 0.000017897 -0.000011579 -0.000003565 0.000006614 -0.000000050 -0.000004287 -0.000005835 -0.000004755 -0.000011212 -0.000011078 -0.000005390 -0.000007821 -0.000023917 0.000007651 0.000003514 -0.000015306 -0.000011361 -0.000011439 -0.000009751 0.000005430 -0.000003424 -0.000001937 0.000013199 -0.000009707 -0.000004168 0.000009398 0.000014435 -0.000004419 0.000004307 -0.000003049 0.000005027 -0.000000889 0.000007808 -0.000002076 0.000010387 0.000009498 0.000007737 0.000002316 -0.000000253 -0.000012370 0.000010980 0.000002795 0.000014622 -0.000018538 -0.000004614 0.000005486 -0.000003485 0.000006436 0.000002950 -0.000012437 -0.000018288 -0.000007620 -0.000005028 -0.000008366 -0.000011924 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5097,-.5249,.152;2.1665,.3574,-.14;3.3347,-.36,.6242;-2.4234,.5867,1.5463;-2.3635,-1.9837,-.982;2.3959,-1.4692,-1.38;1.3176,1.6884,-.8515;.755,1.1459,-1.4467;-.3132,2.7563,1.1419;.2229,3.3565,1.6746;.7142,2.0644,-.1753;-.5043,1.9938,1.729;-1.7755,-1.2811,-.6788;-2.3425,-.6373,-.1924;-3.1173,.5593,.8525;-3.0736,1.4248,.4268;2.1812,-1.8354,-2.2645;1.8793,-2.7368,-2.0982;-.0358,-.1054,-2.5129;-.6945,-.5088,-1.9107;.7085,-.7423,-2.5156;.2003,-1.6124,1.2881;-.4385,-1.5971,.5465;1.0376,-1.266,.9166;-.9507,.4824,2.5727;-.968,.3861,3.5324;-.4777,-.3078,2.2091; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF178 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5097,-.5249,.152;2.1665,.3574,-.14;3.3347,-.36,.6242;-2.4234,.5867,1.5463;-2.3635,-1.9837,-.982;2.3959,-1.4692,-1.38;1.3176,1.6884,-.8515;.755,1.1459,-1.4467;-.3132,2.7563,1.1419;.2229,3.3565,1.6746;.7142,2.0644,-.1753;-.5043,1.9938,1.729;-1.7755,-1.2811,-.6788;-2.3425,-.6373,-.1924;-3.1173,.5593,.8525;-3.0736,1.4248,.4268;2.1812,-1.8354,-2.2645;1.8793,-2.7368,-2.0982;-.0358,-.1054,-2.5129;-.6945,-.5088,-1.9107;.7085,-.7423,-2.5156;.2003,-1.6124,1.2881;-.4385,-1.5971,.5465;1.0376,-1.266,.9166;-.9507,.4824,2.5727;-.968,.3861,3.5324;-.4777,-.3078,2.2091; Optimization 9Agua-solo CONF178 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/CONF178/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 1 1 1 1 2 4 4 5 6 7 7 8 9 9 9 12 13 13 13 14 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 15 25 13 17 8 11 19 10 11 12 25 14 20 23 15 16 18 21 20 21 23 24 27 26 27 0.9907 0.9648 1.8032 1.8168 1.7316 0.9816 1.7981 0.9651 0.9811 0.9825 0.9812 1.8242 0.9651 1.8081 0.9812 1.7876 0.9861 1.8118 1.8408 1.7675 0.9655 0.9651 1.8512 0.9795 0.9796 0.9789 0.9793 1.7349 0.9647 0.9901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 2 2 8 10 10 11 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 23 23 24 4 4 4 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 24 6 24 24 8 11 11 11 12 12 14 20 23 20 23 23 14 16 16 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.7537 101.1929 101.9257 124.0096 123.8171 95.3254 96.0405 108.2325 106.074 108.9356 105.1405 104.43 106.2585 117.3983 121.7808 113.5869 101.6175 95.3024 97.2878 104.7518 109.0479 105.1749 94.3553 109.0279 102.3982 96.7874 104.1719 105.3665 97.7833 105.6361 83.4584 123.9874 103.181 123.9451 112.4693 107.1063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 15 1 7 7 9 13 13 17 13 1 22 1 15 1 7 7 9 13 13 17 13 1 22 2 4 6 8 11 12 14 20 21 23 24 27 2 4 6 8 11 12 14 20 21 23 24 27 7 25 17 19 9 25 15 19 19 22 22 25 7 25 17 19 9 25 15 19 19 22 22 25 4 8 5 4 5 1 7 1 2 2 9 7 4 8 5 4 5 1 7 1 2 2 9 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6185 172.2739 183.9585 181.9396 177.1874 173.4997 174.2225 171.2718 179.0914 176.3605 173.7786 192.1285 186.2582 169.7404 190.4272 177.0749 188.4324 187.3466 179.6074 181.6799 168.1125 177.0526 170.8662 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 3 3 6 6 24 24 2 2 3 3 24 24 2 2 3 3 6 6 2 2 8 8 2 2 11 11 10 10 10 11 11 11 5 5 20 20 23 23 5 5 14 14 23 23 5 5 14 14 20 20 14 14 14 16 16 16 6 6 18 18 23 23 23 24 24 24 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 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 9 9 9 9 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 25 25 25 25 25 25 8 11 8 11 8 11 18 21 18 21 18 21 23 27 23 27 23 27 10 12 10 12 20 21 20 21 4 26 27 4 26 27 4 16 4 16 4 16 8 21 8 21 8 21 24 27 24 27 24 27 12 26 27 12 26 27 8 20 8 20 4 12 26 4 12 26 163.3807 -89.0377 32.2679 139.8495 -63.7863 43.7954 -141.528 -32.7011 100.9615 -150.2116 -38.9013 69.9256 58.2839 -43.3774 177.3901 75.7288 -44.1077 -145.769 83.091 -28.2899 -174.5947 74.0244 75.9263 -29.3419 -33.379 -138.6472 148.6142 22.4099 -110.5869 -96.0169 137.7788 4.782 134.2892 -118.5813 -91.3005 15.829 6.8687 113.9981 178.0767 -82.762 51.604 150.7654 -52.6643 46.4971 128.6732 -124.796 -115.5066 -8.9757 -0.6101 105.9207 100.7176 -131.3623 -10.9828 -9.1485 118.7717 -120.8488 28.4743 -74.6312 135.1394 32.034 9.5771 -75.8744 141.5535 116.7569 31.3053 -111.2667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00056 0.00084 0.00102 0.00106 0.00139 0.00178 0.00190 0.00230 0.00274 0.00305 0.00342 0.00361 0.00429 0.00469 0.00485 0.00510 0.00576 0.00609 0.00656 0.00709 0.00757 0.00860 0.00894 0.00936 0.00954 0.01026 0.01056 0.01121 0.01151 0.01201 0.01214 0.01256 0.01294 0.01339 0.01369 0.01380 0.01465 0.01493 0.01530 0.01611 0.01662 0.01711 0.01778 0.01805 0.01915 0.01949 0.02060 0.04117 0.04271 0.04374 0.04477 0.04730 0.05258 0.05497 0.06247 0.06464 0.37364 0.39785 0.40488 0.41573 0.43647 0.44262 0.44874 0.45130 0.45457 0.46301 0.46953 0.47154 0.52565 0.52617 0.52715 0.52733 0.52774 0.52853 Angle between quadratic step and forces= 69.71 degrees. 1 2 3 0.00247846 0.00000474 0.00000000 0.00000405 0.00000181 0.00000181 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 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 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 1.87211 1.82324 3.40754 3.43328 3.27228 1.85500 3.39786 1.82370 1.85402 1.85656 1.85417 3.44722 1.82377 3.41684 1.85421 3.37801 1.86350 3.42380 3.47870 3.34010 1.82458 1.82375 3.49828 1.85091 1.85116 1.84991 1.85070 3.27852 1.82294 1.87100 1.86320 1.76615 1.77894 2.16438 2.16102 1.66374 1.67622 1.88901 1.85134 1.90128 1.83505 1.82265 1.85456 2.04899 2.12548 1.98247 1.77356 1.66334 1.69799 1.82826 1.90325 1.83565 1.64681 1.90290 1.78719 1.68926 1.81814 1.83899 1.70664 1.84370 1.45662 2.16399 1.80085 2.16325 1.96296 1.86936 3.04781 2.97785 3.00675 3.21068 3.17545 3.09250 3.02814 3.04076 2.98926 3.12573 3.07807 3.03301 3.35328 3.25082 2.96253 3.32358 3.09054 3.28877 3.26981 3.13474 3.17091 2.93412 3.09015 2.98218 2.85153 -1.55400 0.56318 2.44083 -1.11328 0.76437 -2.47013 -0.57074 1.76211 -2.62169 -0.67896 1.22043 1.01725 -0.75708 3.09604 1.32172 -0.76983 -2.54415 1.45021 -0.49375 -3.04725 1.29197 1.32516 -0.51211 -0.58257 -2.41985 2.59381 0.39113 -1.93011 -1.67581 2.40469 0.08346 2.34379 -2.06963 -1.59349 0.27627 0.11988 1.98964 3.10802 -1.44447 0.90066 2.63135 -0.91917 0.81153 2.24577 -2.17810 -2.01597 -0.15666 -0.01065 1.84867 1.75785 -2.29270 -0.19169 -0.15967 2.07296 -2.10921 0.49697 -1.30256 2.35863 0.55910 0.16715 -1.32426 2.47058 2.03779 0.54638 -1.94197 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 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 0.00001 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 -0.00012 0.00000 -0.00095 0.00086 0.00077 0.00009 -0.00069 -0.00001 0.00011 -0.00010 -0.00003 0.00091 -0.00001 -0.00013 -0.00005 -0.00005 0.00001 -0.00026 0.00057 -0.00013 0.00000 -0.00002 0.00009 0.00000 -0.00002 -0.00004 -0.00009 -0.00054 -0.00001 0.00004 -0.00010 -0.00089 -0.00046 -0.00439 0.00217 0.00359 0.00058 0.00197 -0.00003 0.00080 0.00006 -0.00148 -0.00005 0.00142 -0.00041 -0.00243 -0.00066 0.00167 0.00018 -0.00014 -0.00032 -0.00004 -0.00119 -0.00007 0.00031 -0.00040 0.00010 -0.00016 -0.00010 0.00020 -0.00070 -0.00285 -0.00067 0.00209 0.00161 -0.00000 0.00043 0.00020 0.00122 0.00007 -0.00046 -0.00030 -0.00010 0.00005 -0.00011 -0.00080 -0.00049 0.00042 0.00089 -0.00040 0.00149 0.00081 -0.00002 -0.00006 -0.00002 0.00091 -0.00058 0.00051 -0.00106 0.00041 -0.00482 -0.00439 0.00142 0.00185 -0.00203 -0.00160 -0.00174 -0.00182 0.00135 0.00127 -0.00170 -0.00178 0.00306 0.00340 0.00386 0.00420 0.00338 0.00372 0.00057 0.00084 0.00189 0.00216 -0.00154 -0.00150 -0.00372 -0.00368 0.00034 0.00388 -0.00076 0.00047 0.00400 -0.00063 -0.00123 -0.00138 -0.00148 -0.00163 -0.00034 -0.00050 0.00008 -0.00024 0.00131 0.00099 0.00171 0.00138 0.00058 0.00078 -0.00004 0.00016 -0.00236 -0.00217 0.00219 0.00304 0.00062 0.00243 0.00328 0.00086 0.00168 0.00145 0.00119 0.00097 -0.00069 0.00002 -0.00479 -0.00080 -0.00010 -0.00490 -0.00012 0.00000 -0.00095 0.00085 0.00077 0.00009 -0.00069 -0.00001 0.00011 -0.00010 -0.00003 0.00091 -0.00001 -0.00013 -0.00005 -0.00005 0.00001 -0.00026 0.00057 -0.00013 0.00000 -0.00002 0.00009 0.00001 -0.00002 -0.00004 -0.00009 -0.00054 -0.00001 0.00004 -0.00010 -0.00089 -0.00046 -0.00440 0.00218 0.00359 0.00058 0.00197 -0.00003 0.00080 0.00006 -0.00148 -0.00005 0.00142 -0.00041 -0.00243 -0.00066 0.00167 0.00018 -0.00014 -0.00032 -0.00004 -0.00119 -0.00007 0.00031 -0.00040 0.00009 -0.00016 -0.00010 0.00020 -0.00070 -0.00285 -0.00067 0.00208 0.00160 -0.00001 0.00043 0.00020 0.00122 0.00008 -0.00046 -0.00030 -0.00010 0.00005 -0.00011 -0.00080 -0.00049 0.00042 0.00089 -0.00040 0.00149 0.00081 -0.00002 -0.00006 -0.00002 0.00091 -0.00058 0.00051 -0.00106 0.00041 -0.00482 -0.00439 0.00142 0.00185 -0.00203 -0.00160 -0.00174 -0.00182 0.00135 0.00127 -0.00170 -0.00178 0.00306 0.00340 0.00386 0.00420 0.00339 0.00373 0.00057 0.00084 0.00189 0.00216 -0.00154 -0.00150 -0.00372 -0.00368 0.00034 0.00388 -0.00076 0.00047 0.00401 -0.00064 -0.00123 -0.00138 -0.00148 -0.00164 -0.00034 -0.00049 0.00008 -0.00024 0.00131 0.00099 0.00171 0.00138 0.00058 0.00078 -0.00004 0.00016 -0.00236 -0.00217 0.00219 0.00304 0.00063 0.00243 0.00328 0.00086 0.00168 0.00145 0.00119 0.00097 -0.00069 0.00002 -0.00478 -0.00081 -0.00010 -0.00490 1.87199 1.82325 3.40659 3.43413 3.27305 1.85509 3.39716 1.82369 1.85412 1.85647 1.85414 3.44813 1.82375 3.41670 1.85415 3.37796 1.86351 3.42354 3.47927 3.33997 1.82458 1.82373 3.49838 1.85092 1.85114 1.84987 1.85061 3.27798 1.82293 1.87105 1.86310 1.76526 1.77848 2.15998 2.16320 1.66733 1.67681 1.89098 1.85131 1.90208 1.83510 1.82117 1.85452 2.05041 2.12506 1.98004 1.77290 1.66501 1.69818 1.82813 1.90292 1.83561 1.64562 1.90283 1.78750 1.68885 1.81824 1.83883 1.70654 1.84389 1.45592 2.16114 1.80017 2.16533 1.96456 1.86935 3.04824 2.97806 3.00797 3.21076 3.17498 3.09220 3.02804 3.04081 2.98915 3.12494 3.07758 3.03343 3.35416 3.25042 2.96402 3.32439 3.09052 3.28871 3.26980 3.13565 3.17034 2.93463 3.08909 2.98259 2.84671 -1.55839 0.56460 2.44268 -1.11531 0.76277 -2.47186 -0.57256 1.76346 -2.62042 -0.68065 1.21865 1.02031 -0.75368 3.09990 1.32591 -0.76644 -2.54042 1.45078 -0.49291 -3.04536 1.29413 1.32362 -0.51361 -0.58630 -2.42353 2.59415 0.39501 -1.93087 -1.67534 2.40870 0.08283 2.34256 -2.07101 -1.59498 0.27463 0.11954 1.98915 3.10811 -1.44471 0.90197 2.63234 -0.91746 0.81291 2.24635 -2.17732 -2.01601 -0.15650 -0.01301 1.84650 1.76004 -2.28967 -0.19106 -0.15724 2.07623 -2.10835 0.49865 -1.30111 2.35982 0.56007 0.16646 -1.32424 2.46579 2.03699 0.54628 -1.94687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.009539 0.002478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.231421e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 597.9497575779 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) -0.0247747953 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.990677 0.000000 0.964819 1.569511 0.000000 5.245457 4.895226 5.907770 0.000000 5.211687 5.168210 6.138859 3.605952 0.000000 1.803195 2.219566 2.475598 6.001246 4.803600 0.000000 2.706796 1.731616 3.231474 4.578018 5.201137 3.378208 0.000000 2.902833 2.078882 3.634786 4.401431 4.442385 3.087983 0.982451 0.000000 4.440166 3.680643 4.825616 3.053505 5.584146 5.617282 2.788109 3.230375 0.000000 4.755328 4.008143 4.959732 3.832919 6.501155 6.110618 3.219037 3.861691 0.965095 0.000000 3.167865 2.241516 3.658427 3.871907 5.148738 4.094553 0.981187 1.568994 1.808112 2.309372 0.000000 4.232640 3.647540 4.636705 2.386650 5.160111 5.483559 3.173624 3.519961 0.981204 1.545586 2.261913 0.000000 4.429985 4.302824 5.353537 2.976445 0.965062 4.234094 4.291279 3.589300 4.664113 5.571299 4.200470 4.258901 0.000000 4.865671 4.617705 5.742314 2.127874 1.560981 4.955243 4.386315 3.787771 4.173174 5.100763 4.079527 3.740796 0.986122 0.000000 5.773137 5.380010 6.521146 0.981623 3.224988 6.284416 4.883355 4.541474 3.574064 4.433669 4.242866 3.107045 2.744483 1.767506 0.000000 5.920329 5.377715 6.655162 1.542236 3.755896 6.446326 4.581131 4.271534 3.147159 4.019454 3.888335 2.936152 3.198288 2.273812 0.965524 0.000000 2.768507 3.053184 3.442697 6.449099 4.724503 0.981103 3.893518 3.404548 6.237742 6.804952 4.661011 6.150050 4.298536 5.117886 6.597311 6.744275 0.000000 3.217667 3.673035 3.896068 6.545310 4.451297 1.545852 4.631672 4.094377 6.743886 7.355715 5.301554 6.535154 4.182281 5.085598 6.673602 6.944494 0.965086 0.000000 3.709082 3.270338 4.611618 4.759905 3.360046 3.009439 2.794574 1.824190 4.650140 5.439383 3.276361 4.756062 2.788013 3.314899 4.611250 4.495742 2.823109 3.280883 0.000000 3.810760 3.474365 4.762643 4.017459 2.413128 3.279420 3.162020 2.248165 4.486083 5.351350 3.408406 4.421194 1.811799 2.384297 3.827032 3.855244 3.186666 3.409349 0.979460 0.000000 3.226069 2.996409 4.111173 5.298438 3.651012 2.159953 3.008038 2.170173 5.163423 5.881610 3.654309 5.193612 3.135981 3.836209 5.260675 5.259086 1.851211 2.350175 0.979590 1.545560 0.000000 2.794041 3.128173 3.439998 3.433115 3.444465 3.458300 4.089205 3.923646 4.401239 4.983965 3.990521 3.700746 2.807530 3.099752 3.989020 4.548064 4.073676 3.943427 4.095712 3.500161 3.934916 0.000000 3.161798 3.328250 3.971570 3.115800 2.488245 3.429487 3.979040 3.594587 4.395740 5.123305 3.905878 3.781161 1.840848 2.256607 3.452460 4.011220 3.849853 3.696705 3.427462 2.699588 3.379740 0.978929 0.000000 1.816813 2.241900 2.486526 3.975860 3.960721 2.675899 3.454424 3.388553 4.249075 4.754569 3.519693 3.696475 3.234055 3.612511 4.538616 4.937874 3.428031 3.458449 3.776374 3.401082 3.487487 0.979348 1.557410 0.000000 4.341515 4.134167 4.782332 1.798068 4.551187 5.534602 4.280749 4.416452 2.761261 3.231809 3.581339 1.787566 3.789718 3.291873 2.767463 3.162226 6.211224 6.339513 5.200560 4.598789 5.490267 2.713483 2.948210 3.122963 0.000000 4.934673 4.828259 5.246592 2.470395 5.286101 6.236077 5.112558 5.323251 3.429484 3.700403 4.403767 2.460031 4.600556 4.100059 3.439621 3.893221 6.961028 7.040088 6.136442 5.522920 6.376619 3.224185 3.623349 3.687003 0.964659 0.000000 3.633641 3.598974 4.129009 2.241702 4.067990 4.742152 4.071289 4.122844 3.248849 3.768771 3.568370 2.351280 3.312367 3.058368 3.091896 3.594103 5.423724 5.478037 4.747023 4.130462 4.890689 1.734919 2.104342 2.210195 0.990093 1.572492 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:1.8215,1.4077,1.1415;1.418,1.6577,.2719;2.0246,2.2315,1.6008;-2.8306,-.7655,.0691;-.2078,-3.2359,-.0753;3.065,.211,.6192;.7516,1.7209,-1.3251;.9526,.7878,-1.558;-2.0105,1.962,-1.0319;-2.2139,2.8944,-.888;-.2249,1.7775,-1.2483;-2.1996,1.5233,-.1748;-.275,-2.2758,-.1473;-1.216,-2.0807,-.3681;-2.8627,-1.4821,-.6009;-2.9143,-1.0236,-1.4491;3.6108,-.464,.1618;3.6614,-1.2066,.7762;1.571,-.9191,-1.7361;.9124,-1.4355,-1.2273;2.3312,-.8312,-1.1246;-.0156,-.5066,2.0172;.0023,-1.1734,1.3006;.6446,.1692,1.7594;-2.4227,.5033,1.2761;-2.9884,.7415,2.0202;-1.563,.1883,1.653; 0.8929478 0.5527864 0.5022308 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= 2.12D-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 -688.326447034719 -688.326447035 1 6.859580409711e+02 -2.823352659532e+03 8.511326408345e+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= 3.91D+01 1.25D+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= 1.45D+00 1.57D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.46D-02 1.39D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.37D-05 5.70D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.55D-08 2.11D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.42D-11 7.89D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.45D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.613 -2.289 98.644 2.085 0.885 96.738 92.724 -2.195 92.721 1.567 0.755 90.084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3583.600S Sat Oct 1 14:48:35 2022 -19.12989 -19.12951 -19.12840 -19.12597 -19.12360 -19.12297 -19.11483 -19.11092 -19.11024 -1.02878 -1.02219 -1.01909 -1.01110 -1.00936 -1.00817 -0.99951 -0.99452 -0.98757 -0.54727 -0.54437 -0.53848 -0.53194 -0.52880 -0.52836 -0.52560 -0.52329 -0.51782 -0.43834 -0.42955 -0.42101 -0.41057 -0.40036 -0.38865 -0.38528 -0.38267 -0.36777 -0.33113 -0.32922 -0.32741 -0.32567 -0.32324 -0.32125 -0.31791 -0.31631 -0.31074 0.00321 0.03386 0.04550 0.05824 0.07051 0.07583 0.08697 0.10189 0.11037 0.12227 0.12557 0.12842 0.13466 0.13983 0.14590 0.15097 0.16129 0.16333 0.17396 0.17801 0.18382 0.19076 0.19850 0.20741 0.20863 0.21742 0.22260 0.22800 0.23051 0.23331 0.24633 0.25408 0.25717 0.26593 0.26963 0.27314 0.27713 0.28060 0.28206 0.28646 0.29028 0.29594 0.29805 0.30113 0.30727 0.33152 0.37106 0.38679 0.39148 0.42532 0.45710 0.46627 0.47800 0.49654 0.51063 0.52058 0.52499 0.54633 0.55099 0.55764 0.57209 0.57828 0.58607 0.59128 0.60525 0.61259 0.62294 0.63334 0.63896 0.66748 0.67673 0.68970 0.93413 0.94227 0.95046 0.95926 0.96957 0.97432 0.98686 1.00086 1.01828 1.02634 1.03455 1.04480 1.05059 1.05684 1.05950 1.06575 1.07296 1.07699 1.08323 1.09047 1.10015 1.10308 1.11222 1.11570 1.13007 1.13326 1.15458 1.22865 1.25129 1.26175 1.27206 1.27776 1.28945 1.29545 1.29787 1.30897 1.32444 1.33381 1.35168 1.35805 1.36273 1.38330 1.40112 1.41156 1.42064 1.42828 1.43871 1.45421 1.47327 1.48367 1.50353 1.52395 1.53425 1.54645 1.57612 1.59038 1.59762 1.62223 1.63685 1.64868 1.66444 1.68680 1.70145 1.71911 1.72691 1.75660 1.76620 1.77661 1.80552 1.81094 1.82667 1.85036 2.02169 2.02855 2.03406 2.04898 2.05063 2.05863 2.21293 2.22122 2.26797 2.28369 2.28886 2.32066 2.35159 2.36553 2.38887 2.41344 2.44073 2.45883 2.54600 2.56067 2.57044 2.58995 2.59247 2.61528 2.68687 2.69002 2.70254 2.71016 2.73564 2.74179 2.76308 2.77365 2.81081 2.83095 2.84284 2.85464 3.05881 3.07136 3.07707 3.08746 3.09254 3.10484 3.10585 3.11009 3.12134 3.13397 3.14519 3.14743 3.15607 3.16868 3.17290 3.17955 3.20667 3.21173 3.29276 3.30616 3.31136 3.31336 3.32776 3.33268 3.34479 3.35321 3.36835 3.68687 3.68903 3.69798 3.71507 3.72804 3.73039 3.74492 3.75268 3.76638 3.89544 3.90450 3.91773 3.92161 3.92582 3.93583 3.94115 3.95157 3.96160 4.99994 5.01017 5.01383 5.01959 5.02412 5.03194 5.04383 5.04967 5.06639 5.34476 5.37848 5.39077 5.41122 5.42338 5.45939 5.46612 5.48644 5.50087 5.63226 5.64849 5.64993 5.66057 5.67508 5.69759 5.71501 5.75280 5.77119 49.87831 49.88438 49.89435 49.90760 49.91741 49.93106 49.93458 49.95701 49.97271 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 -0.750228 0.396592 0.343004 0.391495 0.341626 0.391807 -0.803717 0.376106 -0.744248 0.322191 0.428826 0.410871 -0.777921 0.441936 -0.698119 0.309726 -0.715468 0.312509 -0.779346 0.398024 0.390773 -0.758348 0.366926 0.409203 -0.768542 0.350866 0.413454 -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 -0.010631 0.001215 -0.011186 0.005641 0.003102 -0.011152 0.009452 0.017781 -0.004223 -0.00000 -1.71599492e+00 4.19780672e-01 2.31871018e+00 1.01613055e+02 -2.28920183e+00 9.86437003e+01 2.08521928e+00 8.85236055e-01 9.67379308e+01 -8.6407 -7.3768 -0.0012 -0.0009 -0.0007 7.1801 24.9926 35.6481 44.5023 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 24.2810 35.0059 44.3514 49.0278 51.2828 59.9319 70.9851 83.5335 89.3448 169.7540 177.2828 183.4871 191.9783 195.3001 197.2999 206.4530 212.2440 218.7255 230.8363 244.6346 253.7099 255.5578 261.1190 265.2208 273.0225 282.4064 297.3258 373.6941 410.0051 419.5350 446.9943 453.1212 482.9482 548.8024 564.5507 601.7401 621.5755 624.2412 651.3486 691.3065 713.7767 721.4578 737.9085 755.8730 801.2393 815.7939 871.7560 889.5963 1591.1499 1598.1733 1600.5930 1611.2906 1615.7591 1622.8208 1632.5813 1638.3893 1651.8102 3256.1131 3268.8826 3353.7688 3426.6848 3443.9746 3460.3386 3474.6558 3498.8546 3504.9790 3510.3939 3527.5849 3545.2728 3825.3950 3827.5745 3830.7643 3832.2318 3833.4573 3836.4337 5.6410 5.4666 5.6857 5.1049 6.3147 6.2223 7.4108 7.4982 6.7741 3.1848 4.5950 3.1977 3.8417 3.3462 5.5101 4.1609 4.6179 5.6975 1.7884 3.0886 1.4975 1.7834 1.9289 2.4552 1.5067 1.4309 1.1304 1.0708 1.0628 1.0742 1.0513 1.0576 1.0902 1.0288 1.0467 1.0420 1.0405 1.0349 1.0609 1.0688 1.0492 1.0394 1.0441 1.0312 1.0473 1.0438 1.0316 1.0311 1.0782 1.0754 1.0764 1.0731 1.0720 1.0725 1.0670 1.0639 1.0704 1.0665 1.0669 1.0658 1.0546 1.0697 1.0638 1.0670 1.0571 1.0582 1.0633 1.0793 1.0810 1.0670 1.0675 1.0672 1.0672 1.0669 1.0672 0.0020 0.0039 0.0066 0.0072 0.0098 0.0132 0.0220 0.0308 0.0319 0.0541 0.0851 0.0634 0.0834 0.0752 0.1264 0.1045 0.1226 0.1606 0.0561 0.1089 0.0568 0.0686 0.0775 0.1018 0.0662 0.0672 0.0589 0.0881 0.1053 0.1114 0.1238 0.1279 0.1498 0.1826 0.1966 0.2223 0.2368 0.2376 0.2652 0.3009 0.3149 0.3187 0.3350 0.3471 0.3961 0.4093 0.4619 0.4808 1.6083 1.6183 1.6247 1.6415 1.6489 1.6641 1.6756 1.6827 1.7207 6.6622 6.7171 7.0627 7.2957 7.4754 7.5049 7.5897 7.6243 7.6595 7.7200 7.9132 8.0049 9.1994 9.2140 9.2275 9.2343 9.2379 9.2541 4.7102 1.1878 3.3421 4.3001 3.3444 0.9085 1.7932 3.8346 2.0842 4.0950 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-0.000011934 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5097,-.5249,.152;2.1665,.3574,-.14;3.3347,-.36,.6242;-2.4234,.5867,1.5463;-2.3635,-1.9837,-.982;2.3959,-1.4692,-1.38;1.3176,1.6884,-.8515;.755,1.1459,-1.4467;-.3132,2.7563,1.1419;.2229,3.3565,1.6746;.7142,2.0644,-.1753;-.5043,1.9938,1.729;-1.7755,-1.2811,-.6788;-2.3425,-.6373,-.1924;-3.1173,.5593,.8525;-3.0736,1.4248,.4268;2.1812,-1.8354,-2.2645;1.8793,-2.7368,-2.0982;-.0358,-.1054,-2.5129;-.6945,-.5088,-1.9107;.7085,-.7423,-2.5156;.2003,-1.6124,1.2881;-.4385,-1.5971,.5465;1.0376,-1.266,.9166;-.9507,.4824,2.5727;-.968,.3861,3.5324;-.4777,-.3078,2.2091; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5097,-.5249,.152;2.1665,.3574,-.14;3.3347,-.36,.6242;-2.4234,.5867,1.5463;-2.3635,-1.9837,-.982;2.3959,-1.4692,-1.38;1.3176,1.6884,-.8515;.755,1.1459,-1.4467;-.3132,2.7563,1.1419;.2229,3.3565,1.6746;.7142,2.0644,-.1753;-.5043,1.9938,1.729;-1.7755,-1.2811,-.6788;-2.3425,-.6373,-.1924;-3.1173,.5593,.8525;-3.0736,1.4248,.4268;2.1812,-1.8354,-2.2645;1.8793,-2.7368,-2.0982;-.0358,-.1054,-2.5129;-.6945,-.5088,-1.9107;.7085,-.7423,-2.5156;.2003,-1.6124,1.2881;-.4385,-1.5971,.5465;1.0376,-1.266,.9166;-.9507,.4824,2.5727;-.968,.3861,3.5324;-.4777,-.3078,2.2091; 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 CONF178 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 45 597.9497575779 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) -0.0247747953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990677 0.000000 0.964819 1.569511 0.000000 5.245457 4.895226 5.907770 0.000000 5.211687 5.168210 6.138859 3.605952 0.000000 1.803195 2.219566 2.475598 6.001246 4.803600 0.000000 2.706796 1.731616 3.231474 4.578018 5.201137 3.378208 0.000000 2.902833 2.078882 3.634786 4.401431 4.442385 3.087983 0.982451 0.000000 4.440166 3.680643 4.825616 3.053505 5.584146 5.617282 2.788109 3.230375 0.000000 4.755328 4.008143 4.959732 3.832919 6.501155 6.110618 3.219037 3.861691 0.965095 0.000000 3.167865 2.241516 3.658427 3.871907 5.148738 4.094553 0.981187 1.568994 1.808112 2.309372 0.000000 4.232640 3.647540 4.636705 2.386650 5.160111 5.483559 3.173624 3.519961 0.981204 1.545586 2.261913 0.000000 4.429985 4.302824 5.353537 2.976445 0.965062 4.234094 4.291279 3.589300 4.664113 5.571299 4.200470 4.258901 0.000000 4.865671 4.617705 5.742314 2.127874 1.560981 4.955243 4.386315 3.787771 4.173174 5.100763 4.079527 3.740796 0.986122 0.000000 5.773137 5.380010 6.521146 0.981623 3.224988 6.284416 4.883355 4.541474 3.574064 4.433669 4.242866 3.107045 2.744483 1.767506 0.000000 5.920329 5.377715 6.655162 1.542236 3.755896 6.446326 4.581131 4.271534 3.147159 4.019454 3.888335 2.936152 3.198288 2.273812 0.965524 0.000000 2.768507 3.053184 3.442697 6.449099 4.724503 0.981103 3.893518 3.404548 6.237742 6.804952 4.661011 6.150050 4.298536 5.117886 6.597311 6.744275 0.000000 3.217667 3.673035 3.896068 6.545310 4.451297 1.545852 4.631672 4.094377 6.743886 7.355715 5.301554 6.535154 4.182281 5.085598 6.673602 6.944494 0.965086 0.000000 3.709082 3.270338 4.611618 4.759905 3.360046 3.009439 2.794574 1.824190 4.650140 5.439383 3.276361 4.756062 2.788013 3.314899 4.611250 4.495742 2.823109 3.280883 0.000000 3.810760 3.474365 4.762643 4.017459 2.413128 3.279420 3.162020 2.248165 4.486083 5.351350 3.408406 4.421194 1.811799 2.384297 3.827032 3.855244 3.186666 3.409349 0.979460 0.000000 3.226069 2.996409 4.111173 5.298438 3.651012 2.159953 3.008038 2.170173 5.163423 5.881610 3.654309 5.193612 3.135981 3.836209 5.260675 5.259086 1.851211 2.350175 0.979590 1.545560 0.000000 2.794041 3.128173 3.439998 3.433115 3.444465 3.458300 4.089205 3.923646 4.401239 4.983965 3.990521 3.700746 2.807530 3.099752 3.989020 4.548064 4.073676 3.943427 4.095712 3.500161 3.934916 0.000000 3.161798 3.328250 3.971570 3.115800 2.488245 3.429487 3.979040 3.594587 4.395740 5.123305 3.905878 3.781161 1.840848 2.256607 3.452460 4.011220 3.849853 3.696705 3.427462 2.699588 3.379740 0.978929 0.000000 1.816813 2.241900 2.486526 3.975860 3.960721 2.675899 3.454424 3.388553 4.249075 4.754569 3.519693 3.696475 3.234055 3.612511 4.538616 4.937874 3.428031 3.458449 3.776374 3.401082 3.487487 0.979348 1.557410 0.000000 4.341515 4.134167 4.782332 1.798068 4.551187 5.534602 4.280749 4.416452 2.761261 3.231809 3.581339 1.787566 3.789718 3.291873 2.767463 3.162226 6.211224 6.339513 5.200560 4.598789 5.490267 2.713483 2.948210 3.122963 0.000000 4.934673 4.828259 5.246592 2.470395 5.286101 6.236077 5.112558 5.323251 3.429484 3.700403 4.403767 2.460031 4.600556 4.100059 3.439621 3.893221 6.961028 7.040088 6.136442 5.522920 6.376619 3.224185 3.623349 3.687003 0.964659 0.000000 3.633641 3.598974 4.129009 2.241702 4.067990 4.742152 4.071289 4.122844 3.248849 3.768771 3.568370 2.351280 3.312367 3.058368 3.091896 3.594103 5.423724 5.478037 4.747023 4.130462 4.890689 1.734919 2.104342 2.210195 0.990093 1.572492 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:1.8215,1.4077,1.1415;1.418,1.6577,.2719;2.0246,2.2315,1.6008;-2.8306,-.7655,.0691;-.2078,-3.2359,-.0753;3.065,.211,.6192;.7516,1.7209,-1.3251;.9526,.7878,-1.558;-2.0105,1.962,-1.0319;-2.2139,2.8944,-.888;-.2249,1.7775,-1.2483;-2.1996,1.5233,-.1748;-.275,-2.2758,-.1473;-1.216,-2.0807,-.3681;-2.8627,-1.4821,-.6009;-2.9143,-1.0236,-1.4491;3.6108,-.464,.1618;3.6614,-1.2066,.7762;1.571,-.9191,-1.7361;.9124,-1.4355,-1.2273;2.3312,-.8312,-1.1246;-.0156,-.5066,2.0172;.0023,-1.1734,1.3006;.6446,.1692,1.7594;-2.4227,.5033,1.2761;-2.9884,.7415,2.0202;-1.563,.1883,1.653; 0.8929478 0.5527864 0.5022308 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= 2.12D-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 -688.326447034721 -688.326447035 1 6.859580286612e+02 -2.823352655876e+03 8.511326494877e+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. PT65.099S Sat Oct 1 14:48:44 2022 -19.12989 -19.12951 -19.12840 -19.12597 -19.12360 -19.12297 -19.11483 -19.11092 -19.11024 -1.02878 -1.02219 -1.01909 -1.01110 -1.00936 -1.00817 -0.99951 -0.99452 -0.98757 -0.54727 -0.54437 -0.53848 -0.53194 -0.52880 -0.52836 -0.52560 -0.52329 -0.51782 -0.43834 -0.42955 -0.42101 -0.41057 -0.40036 -0.38865 -0.38528 -0.38267 -0.36777 -0.33113 -0.32922 -0.32741 -0.32567 -0.32324 -0.32125 -0.31791 -0.31631 -0.31074 0.00321 0.03386 0.04550 0.05824 0.07051 0.07583 0.08697 0.10189 0.11037 0.12227 0.12557 0.12842 0.13466 0.13983 0.14590 0.15097 0.16129 0.16333 0.17396 0.17801 0.18382 0.19076 0.19850 0.20741 0.20863 0.21742 0.22260 0.22800 0.23051 0.23331 0.24633 0.25408 0.25717 0.26593 0.26963 0.27314 0.27713 0.28060 0.28206 0.28646 0.29028 0.29594 0.29805 0.30113 0.30727 0.33152 0.37106 0.38679 0.39148 0.42532 0.45710 0.46627 0.47800 0.49654 0.51063 0.52058 0.52499 0.54633 0.55099 0.55764 0.57209 0.57828 0.58607 0.59128 0.60525 0.61259 0.62294 0.63334 0.63896 0.66748 0.67673 0.68970 0.93413 0.94227 0.95046 0.95926 0.96957 0.97432 0.98686 1.00086 1.01828 1.02634 1.03455 1.04480 1.05059 1.05684 1.05950 1.06575 1.07296 1.07699 1.08323 1.09047 1.10015 1.10308 1.11222 1.11570 1.13007 1.13326 1.15458 1.22865 1.25129 1.26175 1.27206 1.27776 1.28945 1.29545 1.29787 1.30897 1.32444 1.33381 1.35168 1.35805 1.36273 1.38330 1.40112 1.41156 1.42064 1.42828 1.43871 1.45421 1.47327 1.48367 1.50353 1.52395 1.53425 1.54645 1.57612 1.59038 1.59762 1.62223 1.63685 1.64868 1.66444 1.68680 1.70145 1.71911 1.72691 1.75660 1.76620 1.77661 1.80552 1.81094 1.82667 1.85036 2.02169 2.02855 2.03406 2.04898 2.05063 2.05863 2.21293 2.22122 2.26797 2.28369 2.28886 2.32066 2.35159 2.36553 2.38887 2.41344 2.44073 2.45883 2.54600 2.56067 2.57044 2.58995 2.59247 2.61528 2.68687 2.69002 2.70254 2.71016 2.73564 2.74179 2.76309 2.77365 2.81081 2.83095 2.84284 2.85464 3.05881 3.07136 3.07707 3.08746 3.09254 3.10484 3.10585 3.11009 3.12134 3.13397 3.14519 3.14743 3.15607 3.16868 3.17290 3.17955 3.20667 3.21173 3.29276 3.30616 3.31136 3.31336 3.32776 3.33268 3.34479 3.35321 3.36835 3.68687 3.68903 3.69798 3.71507 3.72804 3.73039 3.74492 3.75268 3.76638 3.89544 3.90450 3.91773 3.92161 3.92582 3.93583 3.94115 3.95157 3.96160 4.99994 5.01017 5.01383 5.01959 5.02412 5.03194 5.04383 5.04967 5.06639 5.34476 5.37848 5.39077 5.41122 5.42338 5.45939 5.46612 5.48644 5.50087 5.63226 5.64849 5.64993 5.66057 5.67508 5.69759 5.71501 5.75280 5.77119 49.87831 49.88438 49.89435 49.90760 49.91741 49.93106 49.93458 49.95701 49.97271 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 -0.750227 0.396592 0.343004 0.391495 0.341626 0.391807 -0.803717 0.376106 -0.744247 0.322191 0.428826 0.410871 -0.777921 0.441936 -0.698119 0.309726 -0.715468 0.312509 -0.779346 0.398024 0.390773 -0.758348 0.366926 0.409203 -0.768542 0.350865 0.413454 -0.00000 -4.3616 1.0670 5.8936 7.4092 -65.9755 -45.0634 -71.0956 -9.7552 7.9463 7.8652 -5.2640 15.6481 -10.3841 -9.7552 7.9463 7.8652 -52.0279 -1.5990 21.3555 2.3593 28.4576 51.8347 -26.9671 11.3701 24.7073 -5.7983 -1821.4805 -538.3844 -676.4089 -139.5691 24.0465 -81.2729 25.7499 20.9197 50.3427 -356.7344 -303.4570 -244.6860 11.5263 49.3187 15.1854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.326447 RMSD=1.728e-09 Dipole=-0.2414648,-0.5302968,2.8561774 Quadrupole=0.6943135,3.0828145,-3.777128,1.6267693,9.3857169,11.1341936 PG=C01 [X(H18O9)] 0 2.5096830429 -0.524927176 0.1519603127 0 2.1665140791 0.3573566757 -0.1400170333 0 3.3346958008 -0.360030007 0.624229592 0 -2.4233650512 0.5866860675 1.5462975598 0 -2.3634819181 -1.9837012957 -0.9820246523 0 2.3958740567 -1.4691976283 -1.3800030666 0 1.3176233307 1.6883903105 -0.8515143347 0 0.7549526512 1.1458671439 -1.4467292277 0 -0.3131636368 2.7563364348 1.1418686292 0 0.2229376183 3.3565031491 1.6746010877 0 0.714173656 2.0643577014 -0.1753302028 0 -0.5043126131 1.9937918924 1.7290227455 0 -1.775509651 -1.2810821424 -0.6787761002 0 -2.3424843187 -0.6373249972 -0.1924097807 0 -3.1172890543 0.5592692251 0.8525384276 0 -3.0736361568 1.424764254 0.4268050748 0 2.1812003692 -1.8354042012 -2.2645208224 0 1.8792639234 -2.7368346195 -2.0982437343 0 -0.0358160702 -0.1053540953 -2.5129371104 0 -0.6945287097 -0.508811341 -1.9107227476 0 0.7084612284 -0.7422532463 -2.5156022911 0 0.2003023296 -1.6124012904 1.2881043986 0 -0.4384991021 -1.5970922377 0.5464843508 0 1.0376233952 -1.2660089813 0.916582846 0 -0.9507036985 0.4823716109 2.5726681331 0 -0.967965458 0.3860662413 3.5323524307 0 -0.4776581921 -0.3077929306 2.2091412048 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5097,-.5249,.152;2.1665,.3574,-.14;3.3347,-.36,.6242;-2.4234,.5867,1.5463;-2.3635,-1.9837,-.982;2.3959,-1.4692,-1.38;1.3176,1.6884,-.8515;.755,1.1459,-1.4467;-.3132,2.7563,1.1419;.2229,3.3565,1.6746;.7142,2.0644,-.1753;-.5043,1.9938,1.729;-1.7755,-1.2811,-.6788;-2.3425,-.6373,-.1924;-3.1173,.5593,.8525;-3.0736,1.4248,.4268;2.1812,-1.8354,-2.2645;1.8793,-2.7368,-2.0982;-.0358,-.1054,-2.5129;-.6945,-.5088,-1.9107;.7085,-.7423,-2.5156;.2003,-1.6124,1.2881;-.4385,-1.5971,.5465;1.0376,-1.266,.9166;-.9507,.4824,2.5727;-.968,.3861,3.5324;-.4777,-.3078,2.2091; 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 CONF178 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 45 597.9497575779 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) -0.0247747953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990677 0.000000 0.964819 1.569511 0.000000 5.245457 4.895226 5.907770 0.000000 5.211687 5.168210 6.138859 3.605952 0.000000 1.803195 2.219566 2.475598 6.001246 4.803600 0.000000 2.706796 1.731616 3.231474 4.578018 5.201137 3.378208 0.000000 2.902833 2.078882 3.634786 4.401431 4.442385 3.087983 0.982451 0.000000 4.440166 3.680643 4.825616 3.053505 5.584146 5.617282 2.788109 3.230375 0.000000 4.755328 4.008143 4.959732 3.832919 6.501155 6.110618 3.219037 3.861691 0.965095 0.000000 3.167865 2.241516 3.658427 3.871907 5.148738 4.094553 0.981187 1.568994 1.808112 2.309372 0.000000 4.232640 3.647540 4.636705 2.386650 5.160111 5.483559 3.173624 3.519961 0.981204 1.545586 2.261913 0.000000 4.429985 4.302824 5.353537 2.976445 0.965062 4.234094 4.291279 3.589300 4.664113 5.571299 4.200470 4.258901 0.000000 4.865671 4.617705 5.742314 2.127874 1.560981 4.955243 4.386315 3.787771 4.173174 5.100763 4.079527 3.740796 0.986122 0.000000 5.773137 5.380010 6.521146 0.981623 3.224988 6.284416 4.883355 4.541474 3.574064 4.433669 4.242866 3.107045 2.744483 1.767506 0.000000 5.920329 5.377715 6.655162 1.542236 3.755896 6.446326 4.581131 4.271534 3.147159 4.019454 3.888335 2.936152 3.198288 2.273812 0.965524 0.000000 2.768507 3.053184 3.442697 6.449099 4.724503 0.981103 3.893518 3.404548 6.237742 6.804952 4.661011 6.150050 4.298536 5.117886 6.597311 6.744275 0.000000 3.217667 3.673035 3.896068 6.545310 4.451297 1.545852 4.631672 4.094377 6.743886 7.355715 5.301554 6.535154 4.182281 5.085598 6.673602 6.944494 0.965086 0.000000 3.709082 3.270338 4.611618 4.759905 3.360046 3.009439 2.794574 1.824190 4.650140 5.439383 3.276361 4.756062 2.788013 3.314899 4.611250 4.495742 2.823109 3.280883 0.000000 3.810760 3.474365 4.762643 4.017459 2.413128 3.279420 3.162020 2.248165 4.486083 5.351350 3.408406 4.421194 1.811799 2.384297 3.827032 3.855244 3.186666 3.409349 0.979460 0.000000 3.226069 2.996409 4.111173 5.298438 3.651012 2.159953 3.008038 2.170173 5.163423 5.881610 3.654309 5.193612 3.135981 3.836209 5.260675 5.259086 1.851211 2.350175 0.979590 1.545560 0.000000 2.794041 3.128173 3.439998 3.433115 3.444465 3.458300 4.089205 3.923646 4.401239 4.983965 3.990521 3.700746 2.807530 3.099752 3.989020 4.548064 4.073676 3.943427 4.095712 3.500161 3.934916 0.000000 3.161798 3.328250 3.971570 3.115800 2.488245 3.429487 3.979040 3.594587 4.395740 5.123305 3.905878 3.781161 1.840848 2.256607 3.452460 4.011220 3.849853 3.696705 3.427462 2.699588 3.379740 0.978929 0.000000 1.816813 2.241900 2.486526 3.975860 3.960721 2.675899 3.454424 3.388553 4.249075 4.754569 3.519693 3.696475 3.234055 3.612511 4.538616 4.937874 3.428031 3.458449 3.776374 3.401082 3.487487 0.979348 1.557410 0.000000 4.341515 4.134167 4.782332 1.798068 4.551187 5.534602 4.280749 4.416452 2.761261 3.231809 3.581339 1.787566 3.789718 3.291873 2.767463 3.162226 6.211224 6.339513 5.200560 4.598789 5.490267 2.713483 2.948210 3.122963 0.000000 4.934673 4.828259 5.246592 2.470395 5.286101 6.236077 5.112558 5.323251 3.429484 3.700403 4.403767 2.460031 4.600556 4.100059 3.439621 3.893221 6.961028 7.040088 6.136442 5.522920 6.376619 3.224185 3.623349 3.687003 0.964659 0.000000 3.633641 3.598974 4.129009 2.241702 4.067990 4.742152 4.071289 4.122844 3.248849 3.768771 3.568370 2.351280 3.312367 3.058368 3.091896 3.594103 5.423724 5.478037 4.747023 4.130462 4.890689 1.734919 2.104342 2.210195 0.990093 1.572492 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:1.8215,1.4077,1.1415;1.418,1.6577,.2719;2.0246,2.2315,1.6008;-2.8306,-.7655,.0691;-.2078,-3.2359,-.0753;3.065,.211,.6192;.7516,1.7209,-1.3251;.9526,.7878,-1.558;-2.0105,1.962,-1.0319;-2.2139,2.8944,-.888;-.2249,1.7775,-1.2483;-2.1996,1.5233,-.1748;-.275,-2.2758,-.1473;-1.216,-2.0807,-.3681;-2.8627,-1.4821,-.6009;-2.9143,-1.0236,-1.4491;3.6108,-.464,.1618;3.6614,-1.2066,.7762;1.571,-.9191,-1.7361;.9124,-1.4355,-1.2273;2.3312,-.8312,-1.1246;-.0156,-.5066,2.0172;.0023,-1.1734,1.3006;.6446,.1692,1.7594;-2.4227,.5033,1.2761;-2.9884,.7415,2.0202;-1.563,.1883,1.653; 0.8929478 0.5527864 0.5022308 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= 2.12D-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 -688.326447034721 -688.326447035 1 6.859580286612e+02 -2.823352655876e+03 8.511326494877e+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 7.7161 160.68 0.0375 0.000 45 46 0.68947 -688.042885097 2 Singlet-A 7.8340 158.26 0.0205 0.000 44 46 0.67728 3 Singlet-A 7.8556 157.83 0.0481 0.000 43 46 0.68849 4 Singlet-A 7.9768 155.43 0.0670 0.000 41 46 0.54278 41 47 -0.11116 42 46 0.36558 5 Singlet-A 7.9977 155.02 0.0209 0.000 40 46 0.11242 41 46 -0.37327 42 46 0.51517 42 47 0.23944 6 Singlet-A 8.0456 154.10 0.0735 0.000 40 46 0.64829 40 47 -0.16942 7 Singlet-A 8.0930 153.20 0.0790 0.000 38 46 0.12861 39 46 0.65102 42 46 0.10288 8 Singlet-A 8.1380 152.35 0.0580 0.000 37 46 0.16921 37 47 -0.11499 38 46 0.63646 39 46 -0.10499 9 Singlet-A 8.1985 151.23 0.1989 0.000 37 46 0.64358 38 46 -0.16543 38 47 -0.10008 39 48 -0.11335 10 Singlet-A 8.6346 143.59 0.0082 0.000 45 47 0.68225 11 Singlet-A 8.7834 141.16 0.0236 0.000 42 46 -0.14897 42 47 0.27923 43 47 0.12394 44 47 0.58423 12 Singlet-A 8.8004 140.89 0.0054 0.000 42 46 -0.19359 42 47 0.44282 42 50 0.12788 43 47 0.30698 44 47 -0.34310 13 Singlet-A 8.8423 140.22 0.0084 0.000 42 47 -0.30882 43 47 0.59552 14 Singlet-A 8.9387 138.70 0.0061 0.000 41 47 0.24560 44 46 -0.11219 44 48 -0.15736 45 48 0.59759 15 Singlet-A 8.9449 138.61 0.0042 0.000 41 46 0.13868 41 47 0.50487 41 48 0.16119 44 48 -0.17631 45 48 -0.31628 16 Singlet-A 9.0184 137.48 0.0049 0.000 36 46 0.20793 37 47 0.11629 39 47 0.32911 40 46 0.16451 40 47 0.43501 40 51 0.14515 41 47 -0.11009 43 48 0.10175 44 48 -0.16914 17 Singlet-A 9.0374 137.19 0.0193 0.000 37 47 -0.10818 39 46 0.11784 39 47 -0.37628 40 46 0.11253 40 47 0.43974 43 48 -0.11218 44 48 0.15780 18 Singlet-A 9.0850 136.47 0.0250 0.000 39 47 0.25552 39 48 -0.11272 41 47 0.20555 44 48 0.53742 45 49 -0.13180 19 Singlet-A 9.1037 136.19 0.0019 0.000 39 47 -0.15492 43 48 0.65405 20 Singlet-A 9.1233 135.90 0.0215 0.000 37 46 0.10920 37 48 0.11983 38 46 0.11004 38 47 0.59248 39 47 0.16607 41 48 0.10757 PT2789.200S Sat Oct 1 14:54:36 2022 -19.12989 -19.12951 -19.12840 -19.12597 -19.12360 -19.12297 -19.11483 -19.11092 -19.11024 -1.02878 -1.02219 -1.01909 -1.01110 -1.00936 -1.00817 -0.99951 -0.99452 -0.98757 -0.54727 -0.54437 -0.53848 -0.53194 -0.52880 -0.52836 -0.52560 -0.52329 -0.51782 -0.43834 -0.42955 -0.42101 -0.41057 -0.40036 -0.38865 -0.38528 -0.38267 -0.36777 -0.33113 -0.32922 -0.32741 -0.32567 -0.32324 -0.32125 -0.31791 -0.31631 -0.31074 0.00321 0.03386 0.04550 0.05824 0.07051 0.07583 0.08697 0.10189 0.11037 0.12227 0.12557 0.12842 0.13466 0.13983 0.14590 0.15097 0.16129 0.16333 0.17396 0.17801 0.18382 0.19076 0.19850 0.20741 0.20863 0.21742 0.22260 0.22800 0.23051 0.23331 0.24633 0.25408 0.25717 0.26593 0.26963 0.27314 0.27713 0.28060 0.28206 0.28646 0.29028 0.29594 0.29805 0.30113 0.30727 0.33152 0.37106 0.38679 0.39148 0.42532 0.45710 0.46627 0.47800 0.49654 0.51063 0.52058 0.52499 0.54633 0.55099 0.55764 0.57209 0.57828 0.58607 0.59128 0.60525 0.61259 0.62294 0.63334 0.63896 0.66748 0.67673 0.68970 0.93413 0.94227 0.95046 0.95926 0.96957 0.97432 0.98686 1.00086 1.01828 1.02634 1.03455 1.04480 1.05059 1.05684 1.05950 1.06575 1.07296 1.07699 1.08323 1.09047 1.10015 1.10308 1.11222 1.11570 1.13007 1.13326 1.15458 1.22865 1.25129 1.26175 1.27206 1.27776 1.28945 1.29545 1.29787 1.30897 1.32444 1.33381 1.35168 1.35805 1.36273 1.38330 1.40112 1.41156 1.42064 1.42828 1.43871 1.45421 1.47327 1.48367 1.50353 1.52395 1.53425 1.54645 1.57612 1.59038 1.59762 1.62223 1.63685 1.64868 1.66444 1.68680 1.70145 1.71911 1.72691 1.75660 1.76620 1.77661 1.80552 1.81094 1.82667 1.85036 2.02169 2.02855 2.03406 2.04898 2.05063 2.05863 2.21293 2.22122 2.26797 2.28369 2.28886 2.32066 2.35159 2.36553 2.38887 2.41344 2.44073 2.45883 2.54600 2.56067 2.57044 2.58995 2.59247 2.61528 2.68687 2.69002 2.70254 2.71016 2.73564 2.74179 2.76309 2.77365 2.81081 2.83095 2.84284 2.85464 3.05881 3.07136 3.07707 3.08746 3.09254 3.10484 3.10585 3.11009 3.12134 3.13397 3.14519 3.14743 3.15607 3.16868 3.17290 3.17955 3.20667 3.21173 3.29276 3.30616 3.31136 3.31336 3.32776 3.33268 3.34479 3.35321 3.36835 3.68687 3.68903 3.69798 3.71507 3.72804 3.73039 3.74492 3.75268 3.76638 3.89544 3.90450 3.91773 3.92161 3.92582 3.93583 3.94115 3.95157 3.96160 4.99994 5.01017 5.01383 5.01959 5.02412 5.03194 5.04383 5.04967 5.06639 5.34476 5.37848 5.39077 5.41122 5.42338 5.45939 5.46612 5.48644 5.50087 5.63226 5.64849 5.64993 5.66057 5.67508 5.69759 5.71501 5.75280 5.77119 49.87831 49.88438 49.89435 49.90760 49.91741 49.93106 49.93458 49.95701 49.97271 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 -0.750227 0.396592 0.343004 0.391495 0.341626 0.391807 -0.803717 0.376106 -0.744247 0.322191 0.428826 0.410871 -0.777921 0.441936 -0.698119 0.309726 -0.715468 0.312509 -0.779346 0.398024 0.390773 -0.758348 0.366926 0.409203 -0.768542 0.350865 0.413454 -0.00000 -4.3616 1.0670 5.8936 7.4092 -65.9755 -45.0634 -71.0956 -9.7552 7.9463 7.8652 -5.2640 15.6481 -10.3841 -9.7552 7.9463 7.8652 -52.0279 -1.5990 21.3555 2.3593 28.4576 51.8347 -26.9671 11.3701 24.7073 -5.7983 -1821.4805 -538.3844 -676.4089 -139.5691 24.0465 -81.2729 25.7499 20.9197 50.3427 -356.7344 -303.4570 -244.6860 11.5263 49.3187 15.1854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.326447 RMSD=1.728e-09 PG=C01 [X(H18O9)] 0 2.5096830429 -0.524927176 0.1519603127 0 2.1665140791 0.3573566757 -0.1400170333 0 3.3346958008 -0.360030007 0.624229592 0 -2.4233650512 0.5866860675 1.5462975598 0 -2.3634819181 -1.9837012957 -0.9820246523 0 2.3958740567 -1.4691976283 -1.3800030666 0 1.3176233307 1.6883903105 -0.8515143347 0 0.7549526512 1.1458671439 -1.4467292277 0 -0.3131636368 2.7563364348 1.1418686292 0 0.2229376183 3.3565031491 1.6746010877 0 0.714173656 2.0643577014 -0.1753302028 0 -0.5043126131 1.9937918924 1.7290227455 0 -1.775509651 -1.2810821424 -0.6787761002 0 -2.3424843187 -0.6373249972 -0.1924097807 0 -3.1172890543 0.5592692251 0.8525384276 0 -3.0736361568 1.424764254 0.4268050748 0 2.1812003692 -1.8354042012 -2.2645208224 0 1.8792639234 -2.7368346195 -2.0982437343 0 -0.0358160702 -0.1053540953 -2.5129371104 0 -0.6945287097 -0.508811341 -1.9107227476 0 0.7084612284 -0.7422532463 -2.5156022911 0 0.2003023296 -1.6124012904 1.2881043986 0 -0.4384991021 -1.5970922377 0.5464843508 0 1.0376233952 -1.2660089813 0.916582846 0 -0.9507036985 0.4823716109 2.5726681331 0 -0.967965458 0.3860662413 3.5323524307 0 -0.4776581921 -0.3077929306 2.2091412048 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5097,-.5249,.152;2.1665,.3574,-.14;3.3347,-.36,.6242;-2.4234,.5867,1.5463;-2.3635,-1.9837,-.982;2.3959,-1.4692,-1.38;1.3176,1.6884,-.8515;.755,1.1459,-1.4467;-.3132,2.7563,1.1419;.2229,3.3565,1.6746;.7142,2.0644,-.1753;-.5043,1.9938,1.729;-1.7755,-1.2811,-.6788;-2.3425,-.6373,-.1924;-3.1173,.5593,.8525;-3.0736,1.4248,.4268;2.1812,-1.8354,-2.2645;1.8793,-2.7368,-2.0982;-.0358,-.1054,-2.5129;-.6945,-.5088,-1.9107;.7085,-.7423,-2.5156;.2003,-1.6124,1.2881;-.4385,-1.5971,.5465;1.0376,-1.266,.9166;-.9507,.4824,2.5727;-.968,.3861,3.5324;-.4777,-.3078,2.2091; 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 CONF178 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 45 597.9497575779 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) -0.0247747953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990677 0.000000 0.964819 1.569511 0.000000 5.245457 4.895226 5.907770 0.000000 5.211687 5.168210 6.138859 3.605952 0.000000 1.803195 2.219566 2.475598 6.001246 4.803600 0.000000 2.706796 1.731616 3.231474 4.578018 5.201137 3.378208 0.000000 2.902833 2.078882 3.634786 4.401431 4.442385 3.087983 0.982451 0.000000 4.440166 3.680643 4.825616 3.053505 5.584146 5.617282 2.788109 3.230375 0.000000 4.755328 4.008143 4.959732 3.832919 6.501155 6.110618 3.219037 3.861691 0.965095 0.000000 3.167865 2.241516 3.658427 3.871907 5.148738 4.094553 0.981187 1.568994 1.808112 2.309372 0.000000 4.232640 3.647540 4.636705 2.386650 5.160111 5.483559 3.173624 3.519961 0.981204 1.545586 2.261913 0.000000 4.429985 4.302824 5.353537 2.976445 0.965062 4.234094 4.291279 3.589300 4.664113 5.571299 4.200470 4.258901 0.000000 4.865671 4.617705 5.742314 2.127874 1.560981 4.955243 4.386315 3.787771 4.173174 5.100763 4.079527 3.740796 0.986122 0.000000 5.773137 5.380010 6.521146 0.981623 3.224988 6.284416 4.883355 4.541474 3.574064 4.433669 4.242866 3.107045 2.744483 1.767506 0.000000 5.920329 5.377715 6.655162 1.542236 3.755896 6.446326 4.581131 4.271534 3.147159 4.019454 3.888335 2.936152 3.198288 2.273812 0.965524 0.000000 2.768507 3.053184 3.442697 6.449099 4.724503 0.981103 3.893518 3.404548 6.237742 6.804952 4.661011 6.150050 4.298536 5.117886 6.597311 6.744275 0.000000 3.217667 3.673035 3.896068 6.545310 4.451297 1.545852 4.631672 4.094377 6.743886 7.355715 5.301554 6.535154 4.182281 5.085598 6.673602 6.944494 0.965086 0.000000 3.709082 3.270338 4.611618 4.759905 3.360046 3.009439 2.794574 1.824190 4.650140 5.439383 3.276361 4.756062 2.788013 3.314899 4.611250 4.495742 2.823109 3.280883 0.000000 3.810760 3.474365 4.762643 4.017459 2.413128 3.279420 3.162020 2.248165 4.486083 5.351350 3.408406 4.421194 1.811799 2.384297 3.827032 3.855244 3.186666 3.409349 0.979460 0.000000 3.226069 2.996409 4.111173 5.298438 3.651012 2.159953 3.008038 2.170173 5.163423 5.881610 3.654309 5.193612 3.135981 3.836209 5.260675 5.259086 1.851211 2.350175 0.979590 1.545560 0.000000 2.794041 3.128173 3.439998 3.433115 3.444465 3.458300 4.089205 3.923646 4.401239 4.983965 3.990521 3.700746 2.807530 3.099752 3.989020 4.548064 4.073676 3.943427 4.095712 3.500161 3.934916 0.000000 3.161798 3.328250 3.971570 3.115800 2.488245 3.429487 3.979040 3.594587 4.395740 5.123305 3.905878 3.781161 1.840848 2.256607 3.452460 4.011220 3.849853 3.696705 3.427462 2.699588 3.379740 0.978929 0.000000 1.816813 2.241900 2.486526 3.975860 3.960721 2.675899 3.454424 3.388553 4.249075 4.754569 3.519693 3.696475 3.234055 3.612511 4.538616 4.937874 3.428031 3.458449 3.776374 3.401082 3.487487 0.979348 1.557410 0.000000 4.341515 4.134167 4.782332 1.798068 4.551187 5.534602 4.280749 4.416452 2.761261 3.231809 3.581339 1.787566 3.789718 3.291873 2.767463 3.162226 6.211224 6.339513 5.200560 4.598789 5.490267 2.713483 2.948210 3.122963 0.000000 4.934673 4.828259 5.246592 2.470395 5.286101 6.236077 5.112558 5.323251 3.429484 3.700403 4.403767 2.460031 4.600556 4.100059 3.439621 3.893221 6.961028 7.040088 6.136442 5.522920 6.376619 3.224185 3.623349 3.687003 0.964659 0.000000 3.633641 3.598974 4.129009 2.241702 4.067990 4.742152 4.071289 4.122844 3.248849 3.768771 3.568370 2.351280 3.312367 3.058368 3.091896 3.594103 5.423724 5.478037 4.747023 4.130462 4.890689 1.734919 2.104342 2.210195 0.990093 1.572492 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:1.8215,1.4077,1.1415;1.418,1.6577,.2719;2.0246,2.2315,1.6008;-2.8306,-.7655,.0691;-.2078,-3.2359,-.0753;3.065,.211,.6192;.7516,1.7209,-1.3251;.9526,.7878,-1.558;-2.0105,1.962,-1.0319;-2.2139,2.8944,-.888;-.2249,1.7775,-1.2483;-2.1996,1.5233,-.1748;-.275,-2.2758,-.1473;-1.216,-2.0807,-.3681;-2.8627,-1.4821,-.6009;-2.9143,-1.0236,-1.4491;3.6108,-.464,.1618;3.6614,-1.2066,.7762;1.571,-.9191,-1.7361;.9124,-1.4355,-1.2273;2.3312,-.8312,-1.1246;-.0156,-.5066,2.0172;.0023,-1.1734,1.3006;.6446,.1692,1.7594;-2.4227,.5033,1.2761;-2.9884,.7415,2.0202;-1.563,.1883,1.653; 0.8929478 0.5527864 0.5022308 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= 1.23D-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 -688.333517744733 -688.350552323346 -0.017034578613 -688.350625844047 -0.000073520702 -688.350639417745 -0.000013573698 -688.350647041550 -0.000007623805 -688.350647095675 -0.000000054124 -688.350647115799 -0.000000020124 -688.350647116062 -0.000000000263 -688.350647116 8 6.858974584680e+02 -2.823543210805e+03 8.513595745290e+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. PT890.300S Sat Oct 1 14:56:28 2022 -19.12959 -19.12920 -19.12805 -19.12585 -19.12341 -19.12279 -19.11478 -19.11067 -19.11013 -1.02787 -1.02122 -1.01822 -1.01011 -1.00829 -1.00713 -0.99843 -0.99352 -0.98645 -0.54623 -0.54327 -0.53746 -0.53091 -0.52770 -0.52722 -0.52454 -0.52222 -0.51671 -0.43832 -0.42958 -0.42101 -0.41079 -0.40059 -0.38883 -0.38544 -0.38283 -0.36801 -0.33136 -0.32943 -0.32761 -0.32596 -0.32351 -0.32153 -0.31817 -0.31654 -0.31097 0.00220 0.03271 0.04357 0.05664 0.06886 0.07425 0.08503 0.10037 0.10911 0.12106 0.12499 0.12697 0.13369 0.13784 0.14439 0.14958 0.15923 0.16181 0.17239 0.17622 0.18109 0.18874 0.19557 0.20286 0.20547 0.21402 0.21954 0.22402 0.22631 0.23021 0.24165 0.24972 0.25370 0.26129 0.26704 0.26901 0.27173 0.27707 0.27873 0.28392 0.28562 0.28993 0.29335 0.29594 0.30197 0.31879 0.35326 0.36734 0.37915 0.40691 0.43305 0.45053 0.46236 0.47474 0.48805 0.49500 0.49902 0.50495 0.51287 0.52588 0.53110 0.54243 0.54487 0.54591 0.55487 0.56150 0.56761 0.57974 0.59187 0.60227 0.60743 0.61195 0.62252 0.63609 0.64993 0.65891 0.66859 0.67986 0.69533 0.70701 0.71801 0.72007 0.72897 0.74122 0.74247 0.76008 0.77122 0.78906 0.80081 0.80984 0.82369 0.83349 0.84333 0.84858 0.85486 0.85617 0.86848 0.87236 0.88549 0.89062 0.90253 0.90802 0.91396 0.92064 0.92451 0.92982 0.93597 0.94567 0.95446 0.96384 0.97112 0.97384 0.97878 1.00110 1.00728 1.01211 1.01643 1.02329 1.02628 1.03319 1.04226 1.04900 1.05659 1.05884 1.06773 1.07860 1.08567 1.09211 1.10022 1.10957 1.11022 1.12060 1.12326 1.13029 1.15319 1.15727 1.16900 1.17174 1.17946 1.19108 1.20187 1.22078 1.23267 1.23657 1.24797 1.25682 1.27387 1.29365 1.29716 1.31096 1.32002 1.32456 1.33518 1.34253 1.34911 1.36266 1.37644 1.39352 1.41172 1.43383 1.44650 1.45045 1.47053 1.47459 1.47932 1.49595 1.52397 1.53318 1.54369 1.55150 1.55860 1.56035 1.57459 1.57770 1.60083 1.61180 1.61961 1.65051 1.66096 1.68154 1.68636 1.72191 1.73103 1.75470 1.78239 1.80051 1.83259 1.83968 1.85708 1.90905 1.93936 1.98251 2.04256 2.06333 2.08012 2.10577 2.12312 2.15494 2.20584 2.22064 2.22869 2.24879 2.25714 2.28524 2.33831 2.35406 2.37612 2.70381 2.70805 2.72635 2.73256 2.73383 2.75366 2.76161 2.77696 2.78594 2.81361 2.81867 2.85146 2.86274 2.87547 2.92349 2.94321 2.98753 3.01626 3.09271 3.10487 3.11357 3.14395 3.15305 3.16983 3.18293 3.20629 3.20855 3.23842 3.25076 3.25785 3.27218 3.28292 3.29141 3.31366 3.31924 3.33386 3.35376 3.37226 3.38219 3.38676 3.40156 3.40845 3.42245 3.43147 3.43644 3.44768 3.46005 3.46545 3.47428 3.48667 3.49757 3.50159 3.51079 3.51219 3.52037 3.53237 3.53898 3.55287 3.56842 3.58237 3.59990 3.62369 3.64331 3.77341 3.79925 3.81412 3.83992 3.84280 3.85693 3.89433 3.95492 3.99075 4.00672 4.01530 4.03018 4.04354 4.05186 4.05594 4.11740 4.14711 4.16026 4.16216 4.17440 4.18819 4.19759 4.21035 4.22035 4.23685 4.24772 4.27285 4.32194 4.33306 4.33996 4.34712 4.37788 4.38621 4.40199 4.40771 4.44324 4.63008 4.63645 4.64489 4.64950 4.65443 4.66369 4.72810 4.75513 4.77501 4.81022 4.84802 4.86080 4.87447 4.87928 4.89019 4.90018 4.90642 4.91734 5.01703 5.02272 5.04044 5.05292 5.05578 5.06365 5.14067 5.14423 5.15270 5.16357 5.18224 5.19903 5.21197 5.21882 5.23554 5.25511 5.26712 5.27398 5.29076 5.29752 5.29800 5.30527 5.30930 5.32471 5.33668 5.34578 5.35768 5.36303 5.37319 5.37973 5.38195 5.39348 5.40179 5.40973 5.41693 5.43991 5.44710 5.45336 5.45442 5.46473 5.48399 5.48776 5.54742 5.56348 5.56724 5.57883 5.58339 5.58973 5.59087 5.59370 5.60227 5.60355 5.60908 5.62111 5.64911 5.66030 5.68728 5.70417 5.71188 5.73822 5.74352 5.75633 5.77974 5.79232 5.79853 5.81844 5.84877 5.88845 5.88994 5.92178 5.94655 5.95779 6.93176 6.93881 6.95368 6.95646 6.97287 6.98450 6.99437 7.00114 7.00789 7.02037 7.03740 7.03975 7.05153 7.07110 7.09003 7.11465 7.13455 7.17507 14.35869 14.36984 14.37065 14.37683 14.38022 14.38030 14.38766 14.38991 14.39327 14.39412 14.40284 14.40547 14.40902 14.42054 14.42312 14.43794 14.44159 14.44854 14.45630 14.46009 14.47165 14.48000 14.48468 14.49111 14.50771 14.51322 14.51712 14.66673 14.67301 14.67707 14.68257 14.68281 14.68853 14.70196 14.71032 14.71909 15.05331 15.05639 15.05895 15.06563 15.07256 15.07357 15.07537 15.07746 15.08820 50.00165 50.00550 50.01756 50.03455 50.03883 50.06243 50.06926 50.08419 50.10023 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 -0.757128 0.468168 0.307308 0.448298 0.304890 0.446380 -0.915143 0.448562 -0.789341 0.301163 0.470265 0.468298 -0.788953 0.499552 -0.754858 0.291470 -0.751621 0.287151 -0.878016 0.451576 0.434839 -0.870470 0.424091 0.439968 -0.775988 0.307856 0.481681 -0.00000 -4.2423 1.0029 5.6759 7.1567 -64.9757 -44.8331 -69.9409 -9.1812 7.5148 7.5963 -5.0591 15.0835 -10.0244 -9.1812 7.5148 7.5963 -49.5611 -1.8323 20.8274 2.0321 27.1675 49.6179 -26.3008 11.2685 23.7955 -5.6163 -1798.7591 -536.4560 -665.7724 -133.6731 18.4629 -76.7570 23.7740 19.0773 49.2603 -353.6397 -301.0220 -242.2826 12.0006 49.0018 14.8205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3506471 RMSD=7.946e-09 Dipole=-0.2503111,-0.5105632,2.7576666 Quadrupole=0.790065,2.8184641,-3.6085292,1.6517342,8.9797805,10.642914 PG=C01 [X(H18O9)] 0 2.5096830429 -0.524927176 0.1519603127 0 2.1665140791 0.3573566757 -0.1400170333 0 3.3346958008 -0.360030007 0.624229592 0 -2.4233650512 0.5866860675 1.5462975598 0 -2.3634819181 -1.9837012957 -0.9820246523 0 2.3958740567 -1.4691976283 -1.3800030666 0 1.3176233307 1.6883903105 -0.8515143347 0 0.7549526512 1.1458671439 -1.4467292277 0 -0.3131636368 2.7563364348 1.1418686292 0 0.2229376183 3.3565031491 1.6746010877 0 0.714173656 2.0643577014 -0.1753302028 0 -0.5043126131 1.9937918924 1.7290227455 0 -1.775509651 -1.2810821424 -0.6787761002 0 -2.3424843187 -0.6373249972 -0.1924097807 0 -3.1172890543 0.5592692251 0.8525384276 0 -3.0736361568 1.424764254 0.4268050748 0 2.1812003692 -1.8354042012 -2.2645208224 0 1.8792639234 -2.7368346195 -2.0982437343 0 -0.0358160702 -0.1053540953 -2.5129371104 0 -0.6945287097 -0.508811341 -1.9107227476 0 0.7084612284 -0.7422532463 -2.5156022911 0 0.2003023296 -1.6124012904 1.2881043986 0 -0.4384991021 -1.5970922377 0.5464843508 0 1.0376233952 -1.2660089813 0.916582846 0 -0.9507036985 0.4823716109 2.5726681331 0 -0.967965458 0.3860662413 3.5323524307 0 -0.4776581921 -0.3077929306 2.2091412048