Gaussian 16 GINC-BELVIS10 LAMSABHI Optimization basicity/ CONF80 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1082,.2206,-.0775;-3.0515,.4086,-.1064;-1.6607,1.0039,-.466;1.4173,1.2392,1.1128;.8832,.9369,-3.6657;.1334,-3.6046,2.0054;-.6716,2.3041,-1.0739;-1.1401,3.041,-1.4801;1.4768,.2317,1.2765;.5742,-.049,1.7042;-.0859,1.9378,-1.7719;1.5256,-.2433,.3412;1.135,1.1658,-2.7642;1.903,1.7408,-2.8556;1.2226,2.737,.8266;.8119,3.1219,1.6088;-.6932,-3.1814,1.7504;-1.3863,-3.7365,2.1228;-.7624,-.4479,2.2174;-1.3458,-.1666,1.4787;-.7625,-1.4255,2.1649;-.853,-2.1524,-.9144;-.8155,-2.621,-.0635;-1.3828,-1.3574,-.7186;1.5413,-.9229,-.9375;.6825,-1.4169,-.9725;1.461,-.2293,-1.6209;.5089,2.7127,.15; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228829/Gau-25521.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228829/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF80 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 28 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 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 28 10 12 19 13 25 14 27 16 28 18 21 23 20 21 23 24 26 26 27 0.9623 0.9822 1.7757 1.8513 1.7431 1.0224 1.5373 0.9636 0.963 0.963 0.9821 1.7489 1.0375 1.0502 1.4863 1.7525 1.4481 0.9637 1.833 0.9636 0.9838 0.963 1.8055 1.9024 0.9824 0.979 0.9721 0.9752 1.7035 0.9914 0.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 20 3 3 3 8 8 11 4 4 10 5 5 5 11 11 14 4 4 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 20 24 20 24 24 8 11 28 11 28 28 10 12 12 11 14 27 14 27 27 16 28 28 18 21 23 21 23 23 20 21 21 24 26 26 26 27 27 106.2027 119.3273 122.6994 108.9626 111.3565 87.0964 116.2157 107.9404 108.256 106.0109 116.4122 100.4805 106.3791 107.7999 106.5726 116.899 105.1459 116.6948 110.2403 96.0828 111.8088 106.9831 101.2945 105.0075 105.1901 113.5534 115.9254 116.37 119.4877 85.9857 101.3971 104.4532 104.2087 103.7814 101.7307 98.3135 104.8124 106.4748 104.9386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 9 7 9 1 17 17 1 22 13 7 1 9 9 7 9 1 17 17 1 22 13 7 3 4 10 11 12 20 21 23 24 26 27 28 3 4 10 11 12 20 21 23 24 26 27 28 7 15 19 13 25 19 19 22 22 25 25 15 7 15 19 13 25 19 19 22 22 25 25 15 9 1 3 4 1 4 5 4 5 3 1 6 9 1 3 4 1 4 5 4 5 3 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.5896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7556 176.1502 169.2343 178.1622 172.3433 169.5757 169.1017 180.0058 175.1221 172.9402 168.8672 178.5398 180.0839 178.2862 179.0761 181.3905 190.1668 179.4184 184.4392 167.7589 176.5998 182.7839 174.6203 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 20 20 20 24 24 24 2 2 3 3 24 24 2 2 3 3 20 20 3 3 3 8 8 8 28 28 28 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 11 11 14 14 6 6 18 18 23 23 6 6 18 18 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 8 11 28 8 11 28 8 11 28 10 21 10 21 10 21 23 26 23 26 23 26 5 14 27 5 14 27 5 14 27 4 16 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 12 26 12 26 12 26 10 20 10 20 10 20 24 26 24 26 24 26 12 27 12 27 -6.8121 -126.5788 126.8092 -137.1121 103.1212 -3.4909 130.8375 11.0708 -95.5412 -158.2715 95.8688 -34.0861 -139.9458 76.3523 -29.5074 -94.4131 163.2107 135.2317 32.8555 27.4136 -74.9626 80.146 -157.6386 -43.2557 -48.0528 74.1626 -171.4545 -169.2232 -47.0078 67.3751 39.9177 -69.5327 174.4816 65.0312 -71.3714 179.1782 43.6356 -65.4305 156.3929 47.3268 59.3312 166.8759 -54.3945 53.1502 -112.969 -2.3588 0.506 111.1163 -164.6473 -55.8897 -41.5728 67.1847 72.1353 -179.1071 44.6497 148.3215 169.9381 -86.3901 -70.4368 33.235 -143.4492 -43.873 85.1752 -175.2486 -31.0102 68.566 -52.5959 -163.2564 52.8729 -57.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 626.3951897458 28 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= 312 RedAO= T EigKep= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00213 0.00267 0.00359 0.00373 0.00430 0.00474 0.00578 0.00640 0.00825 0.01071 0.01137 0.01239 0.01376 0.01503 0.02277 0.02632 0.02863 0.03213 0.03396 0.03503 0.03588 0.03704 0.03911 0.04095 0.04205 0.04369 0.04641 0.04686 0.04920 0.05042 0.05258 0.05378 0.05529 0.05593 0.05690 0.05826 0.06020 0.06146 0.06353 0.06393 0.06603 0.06693 0.06909 0.07048 0.07150 0.07263 0.07433 0.07624 0.07780 0.07867 0.08103 0.08509 0.08680 0.09362 0.09951 0.11056 0.11120 0.12059 0.35360 0.38863 0.40664 0.44873 0.46171 0.46963 0.47846 0.49291 0.49614 0.50189 0.50894 0.51905 0.54683 0.54703 0.54828 0.54841 0.54863 0.54980 0.56094 -1.26339805e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.82346 1.85961 3.39774 3.47472 3.34915 1.92453 2.96772 1.82670 1.82613 1.82520 1.85835 3.32358 1.94824 1.96132 2.88537 3.35067 2.84141 1.82681 3.44282 1.82547 1.86320 1.82592 3.43900 3.52678 1.85625 1.85181 1.84499 1.84962 3.32373 1.86854 1.85137 1.85855 2.12726 2.10457 1.98402 1.94165 1.42208 2.01717 1.92701 1.81315 1.85089 2.01742 1.83025 1.86470 1.87403 1.85133 2.00622 1.84024 1.97026 2.01020 1.60887 2.03037 1.92619 1.77008 1.84530 1.84037 1.99515 2.00710 2.08616 2.10258 1.41807 1.75862 1.84389 1.83022 1.82030 1.79447 1.70215 1.80990 1.89726 1.83322 3.00683 3.07637 3.05686 2.99143 3.08970 2.99244 2.98901 2.99656 3.11037 3.05003 3.05514 2.96368 3.09767 3.19449 3.12124 3.09828 3.19262 3.28238 3.15245 3.17923 2.97338 3.07216 3.13841 3.04009 -0.03136 -2.14750 2.20636 -2.44435 1.72270 -0.20663 2.31863 0.20249 -1.72683 -2.78276 1.62948 -0.49013 -2.36108 1.40679 -0.46416 -1.68745 2.78724 2.37229 0.56380 0.42797 -1.38053 1.21578 -2.87687 -0.79889 -1.01956 1.17098 -3.03422 3.11097 -0.98168 1.09631 0.77011 -1.21507 3.02213 1.03695 -1.22427 3.07374 0.75831 -1.18241 2.71550 0.77477 1.00323 2.89367 -0.96797 0.92246 -1.94672 -0.01095 0.03129 1.96705 -2.72644 -0.82452 -0.67464 1.22728 1.40482 -2.97645 0.69172 2.50319 2.93916 -1.53256 -1.26983 0.54164 -2.44753 -0.71020 1.55612 -2.98974 -0.49972 1.23761 -0.93062 -2.89577 0.91854 -1.04662 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00002 -0.00029 -0.00028 -0.00022 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00004 -0.00044 -0.00005 -0.00008 0.00004 -0.00041 -0.00010 -0.00000 0.00033 0.00002 0.00006 -0.00001 -0.00030 0.00051 0.00003 -0.00000 -0.00003 0.00000 0.00011 -0.00004 -0.00007 0.00005 -0.00013 0.00003 -0.00004 0.00024 -0.00016 0.00005 -0.00022 0.00028 -0.00004 0.00008 -0.00019 -0.00011 0.00027 0.00001 -0.00014 -0.00001 -0.00048 0.00011 0.00001 0.00050 0.00010 0.00026 -0.00011 0.00006 0.00009 -0.00007 0.00003 0.00001 -0.00016 0.00012 0.00023 0.00005 0.00004 0.00004 0.00028 0.00041 0.00028 0.00014 -0.00024 -0.00033 -0.00024 0.00043 -0.00018 0.00017 -0.00004 -0.00004 -0.00041 -0.00018 -0.00052 -0.00028 0.00021 -0.00007 -0.00002 0.00049 0.00001 -0.00010 0.00025 0.00024 -0.00013 -0.00044 0.00072 0.00025 -0.00076 -0.00064 -0.00044 -0.00048 -0.00035 -0.00015 -0.00034 -0.00021 -0.00001 0.00014 -0.00019 -0.00001 -0.00033 0.00021 -0.00011 0.00022 0.00014 -0.00009 -0.00017 0.00000 -0.00007 -0.00015 -0.00038 0.00031 -0.00002 -0.00025 0.00043 0.00016 -0.00007 0.00061 0.00037 0.00028 0.00067 0.00059 0.00061 0.00052 -0.00054 -0.00051 -0.00055 -0.00051 0.00026 0.00039 0.00005 0.00018 0.00011 0.00052 0.00005 0.00046 -0.00030 0.00015 -0.00063 -0.00019 -0.00050 -0.00006 -0.00035 -0.00015 -0.00016 0.00004 -0.00022 -0.00002 -0.00015 0.00014 -0.00023 0.00006 -0.00015 0.00015 -0.00001 -0.00045 0.00007 -0.00036 0.00001 -0.00000 0.00013 -0.00014 0.00006 0.00002 -0.00010 0.00001 0.00000 0.00001 0.00001 -0.00005 0.00002 -0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00022 0.00000 0.00001 0.00000 0.00007 0.00030 -0.00001 -0.00000 -0.00001 0.00001 0.00016 -0.00001 -0.00001 0.00001 -0.00006 0.00007 0.00006 0.00005 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0.00000 -0.00008 0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00028 -0.00018 -0.00026 -0.00016 0.00000 0.00002 -0.00016 -0.00042 -0.00016 -0.00001 -0.00006 0.00002 -0.00000 0.00001 0.00005 -0.00048 -0.00002 -0.00009 -0.00003 -0.00042 -0.00007 0.00001 0.00055 0.00002 0.00007 -0.00000 -0.00022 0.00081 0.00002 -0.00000 -0.00004 0.00001 0.00027 -0.00005 -0.00007 0.00006 -0.00019 0.00010 0.00002 0.00029 -0.00030 0.00004 -0.00024 0.00030 -0.00005 0.00009 -0.00018 -0.00006 0.00025 0.00000 -0.00015 -0.00005 -0.00065 0.00019 -0.00004 0.00070 0.00021 0.00015 -0.00008 0.00005 0.00012 -0.00010 0.00011 0.00007 -0.00032 -0.00002 0.00032 0.00007 0.00006 0.00010 0.00032 0.00040 0.00022 0.00014 -0.00002 -0.00000 -0.00013 0.00065 -0.00009 -0.00002 0.00015 -0.00016 -0.00052 -0.00037 -0.00050 -0.00055 0.00024 -0.00018 -0.00018 0.00033 0.00010 -0.00019 0.00007 0.00008 -0.00009 -0.00036 0.00084 0.00025 -0.00103 -0.00083 -0.00068 -0.00072 -0.00051 -0.00036 -0.00051 -0.00031 -0.00016 0.00048 0.00011 0.00031 -0.00006 0.00055 0.00018 0.00031 0.00017 -0.00010 -0.00024 -0.00004 -0.00018 -0.00032 -0.00058 0.00036 -0.00003 -0.00029 0.00065 0.00006 -0.00019 0.00075 0.00029 0.00018 0.00060 0.00049 0.00056 0.00045 -0.00060 -0.00065 -0.00050 -0.00055 0.00014 0.00026 -0.00008 0.00004 0.00009 0.00051 0.00010 0.00052 0.00005 0.00048 -0.00035 0.00007 -0.00013 0.00030 -0.00043 -0.00031 -0.00016 -0.00004 -0.00021 -0.00010 -0.00015 0.00019 -0.00025 0.00009 -0.00016 0.00017 -0.00029 -0.00063 -0.00019 -0.00053 1.82347 1.85963 3.39758 3.47429 3.34898 1.92452 2.96766 1.82672 1.82613 1.82520 1.85840 3.32309 1.94822 1.96124 2.88534 3.35025 2.84135 1.82682 3.44337 1.82549 1.86327 1.82592 3.43878 3.52759 1.85627 1.85181 1.84495 1.84963 3.32400 1.86849 1.85130 1.85861 2.12707 2.10467 1.98404 1.94194 1.42178 2.01721 1.92677 1.81345 1.85084 2.01751 1.83007 1.86464 1.87427 1.85133 2.00608 1.84018 1.96962 2.01039 1.60883 2.03107 1.92640 1.77023 1.84523 1.84042 1.99527 2.00700 2.08627 2.10265 1.41776 1.75860 1.84421 1.83029 1.82036 1.79457 1.70246 1.81030 1.89748 1.83337 3.00681 3.07637 3.05673 2.99207 3.08961 2.99242 2.98916 2.99640 3.10985 3.04966 3.05464 2.96312 3.09791 3.19432 3.12106 3.09861 3.19272 3.28219 3.15252 3.17931 2.97329 3.07180 3.13925 3.04034 -0.03240 -2.14833 2.20568 -2.44507 1.72218 -0.20699 2.31812 0.20218 -1.72699 -2.78228 1.62959 -0.48982 -2.36114 1.40734 -0.46398 -1.68714 2.78740 2.37219 0.56355 0.42793 -1.38071 1.21546 -2.87745 -0.79852 -1.01959 1.17069 -3.03357 3.11103 -0.98187 1.09705 0.77039 -1.21489 3.02273 1.03744 -1.22371 3.07419 0.75771 -1.18306 2.71499 0.77422 1.00337 2.89393 -0.96805 0.92250 -1.94663 -0.01044 0.03139 1.96757 -2.72638 -0.82404 -0.67499 1.22735 1.40469 -2.97616 0.69129 2.50288 2.93900 -1.53260 -1.27005 0.54154 -2.44768 -0.71002 1.55587 -2.98965 -0.49988 1.23778 -0.93091 -2.89641 0.91835 -1.04715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001416 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.194602e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 28 10 12 19 13 25 14 27 16 28 18 21 23 20 21 23 24 26 26 27 0.9649 0.9841 1.798 1.8387 1.7723 1.0184 1.5704 0.9666 0.9663 0.9659 0.9834 1.7588 1.031 1.0379 1.5269 1.7731 1.5036 0.9667 1.8219 0.966 0.986 0.9662 1.8198 1.8663 0.9823 0.9799 0.9763 0.9788 1.7588 0.9888 0.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 20 3 3 3 8 8 11 4 4 10 5 5 5 11 11 14 4 4 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 20 24 20 24 24 8 11 28 11 28 28 10 12 12 11 14 27 14 27 27 16 28 28 18 21 23 21 23 23 20 21 21 24 26 26 26 27 27 106.4871 121.8832 120.5827 113.6761 111.2482 81.479 115.5751 110.4094 103.886 106.0484 115.5899 104.8654 106.8395 107.3738 106.0735 114.9482 105.4378 112.8878 115.1759 92.1814 116.3318 110.3626 101.418 105.728 105.4455 114.3134 114.9981 119.528 120.4689 81.2496 100.7617 105.6472 104.8639 104.2956 102.8154 97.5258 103.6997 108.7049 105.0359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 9 7 9 1 17 17 1 22 13 7 1 9 9 7 9 1 17 17 1 22 13 3 4 10 11 12 20 21 23 24 26 27 28 3 4 10 11 12 20 21 23 24 26 27 7 15 19 13 25 19 19 22 22 25 25 15 7 15 19 13 25 19 19 22 22 25 25 9 1 3 4 1 4 5 4 5 3 1 6 9 1 3 4 1 4 5 4 5 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.2789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.263 175.1451 171.3961 177.0268 171.4541 171.2576 171.6902 178.2108 174.7538 175.0466 169.8062 177.4836 183.0311 178.8339 177.5181 182.9234 188.0664 180.6223 182.1567 170.3619 176.0219 179.8174 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 2 20 20 20 24 24 24 2 2 3 3 24 24 2 2 3 3 20 20 3 3 3 8 8 8 28 28 28 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 11 11 14 14 6 6 18 18 23 23 6 6 18 18 21 21 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 8 11 28 8 11 28 8 11 28 10 21 10 21 10 21 23 26 23 26 23 26 5 14 27 5 14 27 5 14 27 4 16 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 12 26 12 26 12 26 10 20 10 20 10 20 24 26 24 26 24 26 12 27 12 -1.797 -123.0427 126.4151 -140.0511 98.7032 -11.839 132.8476 11.6019 -98.9403 -159.4403 93.3622 -28.0825 -135.2799 80.6033 -26.5942 -96.684 159.697 135.9221 32.3031 24.5207 -79.0983 69.6588 -164.8327 -45.7729 -58.4163 67.0923 -173.8479 178.2454 -56.2461 62.8138 44.124 -69.6182 173.1552 59.4129 -70.1456 176.1121 43.4479 -67.7473 155.5864 44.3912 57.4811 165.795 -55.4608 52.8531 -111.5386 -0.6274 1.7925 112.7037 -156.2134 -47.2415 -38.6541 70.3177 80.49 -170.5382 39.6325 143.4221 168.4013 -87.8091 -72.7562 31.0334 -140.2332 -40.6917 89.1589 -171.2996 -28.6318 70.9097 -53.3205 -165.9157 52.6283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0270847790 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1083,.2206,-.0775;-3.0515,.4086,-.1064;-1.6607,1.0039,-.466;1.4173,1.2392,1.1128;.8832,.9369,-3.6657;.1334,-3.6046,2.0054;-.6716,2.3041,-1.0739;-1.1401,3.0409,-1.4801;1.4768,.2317,1.2765;.5742,-.0489,1.7042;-.0859,1.9378,-1.7719;1.5256,-.2433,.3412;1.135,1.1658,-2.7642;1.903,1.7408,-2.8556;1.2226,2.737,.8267;.8119,3.1219,1.6088;-.6932,-3.1814,1.7504;-1.3863,-3.7365,2.1228;-.7624,-.4479,2.2174;-1.3458,-.1666,1.4787;-.7625,-1.4255,2.1649;-.853,-2.1524,-.9144;-.8155,-2.621,-.0635;-1.3828,-1.3574,-.7185;1.5413,-.9229,-.9375;.6825,-1.4169,-.9725;1.461,-.2293,-1.6209;.5089,2.7127,.15; 0.000000 0.962253 0.000000 0.982233 1.555049 0.000000 3.857968 4.706058 3.467322 0.000000 4.726253 5.332021 4.088283 4.817751 0.000000 4.898582 5.541585 5.528604 5.089969 7.304118 0.000000 2.719869 3.192680 1.743090 3.206136 3.317303 6.711459 0.000000 3.295243 3.531269 2.334262 4.063220 3.646643 7.611447 0.963001 0.000000 3.832248 4.738093 3.671080 1.022434 5.027503 4.129578 3.799368 4.726420 0.000000 3.231520 4.078422 3.288363 1.649230 5.468435 3.595529 3.847977 4.756682 1.037470 0.000000 3.147958 3.729293 2.248884 3.326962 2.351087 6.710770 0.982092 1.553574 3.826926 4.057819 0.000000 3.687185 4.644920 3.515615 1.674717 4.226226 4.000836 3.649582 4.605333 1.050163 1.673532 3.437842 0.000000 4.316298 5.016414 3.622662 3.887953 0.963582 6.819821 2.723387 3.215789 4.161396 4.664446 1.752474 3.432452 0.000000 5.110631 5.820651 4.353458 4.029273 1.530548 7.438724 3.181222 3.583672 4.419650 5.075471 2.273452 3.781303 0.963750 0.000000 4.271338 4.955856 3.603926 1.537296 4.851509 6.541579 2.718009 3.316008 2.558045 2.992012 3.017137 3.034719 3.920564 3.874782 0.000000 4.448434 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3.470581 3.288679 4.556973 4.486420 3.406940 4.463032 5.231907 3.988931 3.649392 4.248892 3.298268 4.287666 5.149784 5.589732 6.079165 2.860975 3.466751 3.566727 3.148505 3.165157 0.000000 3.121938 3.765653 3.743876 4.612026 5.340482 2.479627 5.029809 5.845520 3.897282 3.416435 4.922792 3.361335 5.043662 5.849074 5.801325 6.198958 1.902412 2.519943 3.150926 2.946894 2.529432 0.972102 0.000000 1.851304 2.505597 2.390926 4.235125 4.368557 3.843055 3.746798 4.470324 3.831790 3.378083 3.694517 3.289807 4.109766 4.996162 5.093086 5.504289 3.146122 3.705876 3.135585 2.499457 2.950157 0.975231 1.532230 0.000000 3.920018 4.853632 3.766657 2.982166 3.366832 4.223098 3.915283 4.816286 2.497801 2.945752 3.395210 1.448129 2.804447 3.302328 4.075362 4.834868 4.161485 5.084551 3.935217 3.839996 3.896750 2.691590 3.033514 2.964279 0.000000 3.357201 4.245636 3.406963 3.455884 3.582534 3.735709 3.961084 4.842744 2.899480 3.007945 3.533199 1.952960 3.175792 3.873891 4.558930 5.223112 3.524133 4.386474 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3.303721 6.799798 0.000000 3.320821 3.567714 2.356228 4.104135 3.649107 7.704614 0.965852 0.000000 3.834958 4.756039 3.688932 1.018418 5.123494 4.198409 3.841908 4.766811 0.000000 3.254740 4.124485 3.341388 1.645719 5.525887 3.643675 3.945839 4.853401 1.030966 0.000000 3.207193 3.783794 2.307305 3.421475 2.350359 6.780164 0.983399 1.557272 3.898278 4.165137 0.000000 3.700239 4.663257 3.521472 1.656997 4.282464 4.067204 3.634103 4.592529 1.037888 1.653063 3.454002 0.000000 4.397695 5.071246 3.700243 4.107077 0.966649 6.866156 2.748813 3.232841 4.328251 4.820927 1.773100 3.553163 0.000000 5.255283 5.933912 4.498382 4.415024 1.538319 7.564093 3.287588 3.660151 4.726684 5.364225 2.353025 4.010694 0.966706 0.000000 4.201581 4.898973 3.552501 1.570448 5.043356 6.633520 2.731494 3.317898 2.586694 3.042833 3.092917 3.024598 4.135828 4.275514 0.000000 4.390939 4.974823 3.821857 2.110736 5.884946 6.945411 3.206454 3.659121 3.074110 3.306354 3.776292 3.706511 5.010067 5.184485 0.965998 0.000000 4.252466 4.822939 4.968628 5.017310 6.930457 0.966348 6.305548 7.164916 4.163144 3.449190 6.366560 4.043371 6.631190 7.403817 6.398364 6.659761 0.000000 4.771168 5.192488 5.585965 5.894551 7.722950 1.537783 7.047993 7.864020 5.070668 4.290731 7.158070 4.994554 7.478670 8.283611 7.232585 7.427079 0.966234 0.000000 2.767247 3.424083 3.257764 2.995620 6.284685 3.309260 4.440792 5.248571 2.555508 1.526871 4.839189 2.982318 5.722188 6.412764 4.081806 4.101165 2.792331 3.404104 0.000000 1.798008 2.448817 2.371128 3.124702 5.719431 3.812742 3.758398 4.511354 2.874305 1.963753 4.208604 3.097140 5.230867 5.990919 3.972321 4.030546 3.140816 3.714468 0.982285 0.000000 3.146012 3.783290 3.776068 3.640395 6.475694 2.386166 5.067896 5.907043 2.978239 2.024528 5.339243 3.197456 6.000743 6.735282 4.884646 5.000951 1.819843 2.445134 0.979935 1.555314 0.000000 2.808179 3.440695 3.277055 4.548222 4.385933 3.363273 4.446524 5.220658 3.994415 3.606596 4.260064 3.346247 4.326398 5.222718 5.578255 6.090465 2.835435 3.453057 3.449618 3.033195 3.046756 0.000000 3.160274 3.786534 3.774476 4.610616 5.259014 2.437447 5.055962 5.875501 3.912156 3.381479 4.967204 3.420607 5.105351 5.959381 5.808698 6.240763 1.866294 2.499088 3.031621 2.845262 2.400313 0.976327 0.000000 1.838740 2.473356 2.379257 4.196844 4.308349 3.835507 3.745886 4.476151 3.813800 3.325500 3.731393 3.312027 4.181313 5.107179 5.050496 5.477464 3.162281 3.747643 3.016206 2.373617 2.846244 0.978777 1.543744 0.000000 3.932591 4.855757 3.753206 3.022937 3.297404 4.250841 3.841438 4.748904 2.539873 2.957559 3.330699 1.503610 2.799181 3.360663 4.095972 4.894352 4.233924 5.160502 3.948478 3.842046 3.917967 2.743579 3.100533 3.000507 0.000000 3.371768 4.246960 3.394145 3.461280 3.472419 3.740721 3.898611 4.788541 2.911036 2.988835 3.484133 1.985643 3.166148 3.912275 4.554368 5.255672 3.574998 4.445121 3.603195 3.385612 3.433461 1.758844 2.192837 2.121905 0.988791 0.000000 3.932802 4.803202 3.542008 3.192538 2.371384 5.162467 3.274970 4.105144 3.012416 3.499150 2.590168 2.040954 1.821860 2.411664 3.908925 4.777313 5.053371 5.953893 4.490810 4.217119 4.597024 3.145397 3.719655 3.239691 0.979705 1.562098 0.000000 3.560989 4.203298 2.780356 2.012831 4.369354 6.676089 1.758761 2.343830 2.917481 3.232132 2.224353 3.108496 3.531324 3.785764 0.985961 1.556158 6.333668 7.144870 4.082898 3.740336 4.864701 5.138012 5.501226 4.527591 3.912658 4.249596 3.570221 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2866,.0988,2.1071;.353,.1262,3.0694;-.6735,.1237,1.8926;-.8191,1.6629,-1.1951;-2.648,-2.8327,-.0781;3.9638,-.2409,-1.2737;-2.3307,.1686,1.2659;-3.0285,.1881,1.9334;.0547,1.2678,-1.538;.7678,1.448,-.8155;-2.5085,-.6227,.7097;-.0641,.2374,-1.5739;-2.6377,-1.9461,-.4632;-3.4107,-1.9082,-1.0425;-2.1818,2.1624,-.5952;-2.0672,3.0228,-.1712;3.7583,-.2008,-.3303;4.6132,-.2098,.1198;1.7574,1.6306,.3328;1.289,1.1582,1.0555;2.5236,1.0599,.1147;1.5774,-1.8102,.5023;2.3837,-1.3337,.2263;1.1504,-1.2096,1.1465;-.1526,-1.2635,-1.5557;.4777,-1.5267,-.8408;-1.0369,-1.5221,-1.2227;-2.3194,1.5189,.1391; 0.9336078 0.5552413 0.4989033 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.37990566e+00 -3.06945869e-01 1.83808693e+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 28 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 1 0.000933001 -0.002522528 0.000985717 -0.002888965 0.000167215 -0.000155193 0.000958154 0.002045387 -0.000835394 0.000180951 -0.002506417 0.000627262 -0.001230320 -0.001192118 -0.002784395 0.003203660 -0.001131090 0.000615315 0.000283050 -0.000810950 0.001552764 -0.001587729 0.002315619 -0.000980249 0.000910811 0.000573379 0.000624411 0.002157471 0.000004862 -0.000923610 0.001175344 -0.000897456 -0.001415291 0.000162630 0.001331140 0.002360969 -0.000487627 -0.000919548 0.002219875 0.002669952 0.001836256 0.000004928 0.001718983 0.001528257 -0.000538821 -0.000467972 0.001875524 0.002510607 -0.000576612 0.002544337 -0.002208699 -0.002604192 -0.001950317 0.001189757 -0.001564563 0.000485106 0.002109943 -0.000888251 0.000264507 -0.001416482 0.000040489 -0.001970935 0.000053973 0.000085587 -0.001315650 -0.002731895 0.000047829 -0.001898853 0.003344643 -0.001908399 0.002783601 0.000902539 0.001512262 -0.001734878 -0.001475091 0.000017739 -0.000369704 -0.000194820 -0.000396811 0.001637952 -0.001798088 -0.001456471 -0.000172696 -0.001644675 0.003344643 0.001569111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.772427284752 -688.772428270731 -0.000000985979 -688.772428250523 0.000000020208 -688.772428293506 -0.000000042983 -688.772428293603 -0.000000000097 -688.772428293664 -0.000000000060 -688.772428294 6 6.863605389584e+02 -2.856469551363e+03 8.602092184289e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT20781.200S Tue Aug 1 12:39:44 2023 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 28 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 H -0.742121 0.355451 0.391557 0.504005 0.337033 0.323821 -0.712315 0.350632 -0.700849 0.494095 0.417933 0.469202 -0.640126 0.320777 -0.711907 0.325435 -0.658390 0.338216 -0.739889 0.384628 0.407569 -0.716202 0.375869 0.368024 -0.770078 0.414488 0.407988 0.405154 1.00000 -19.17057 -19.15109 -19.14725 -19.13878 -19.13659 -19.13319 -19.12830 -19.12638 -19.11765 -1.07579 -1.04155 -1.03638 -1.03096 -1.02474 -1.01760 -1.01484 -1.00857 -0.99956 -0.57035 -0.56538 -0.55197 -0.55134 -0.54910 -0.54437 -0.54131 -0.53865 -0.53415 -0.52671 -0.45435 -0.43981 -0.43747 -0.41787 -0.40909 -0.40446 -0.39514 -0.39267 -0.37687 -0.34459 -0.34204 -0.33866 -0.33714 -0.33311 -0.33097 -0.33029 -0.31872 0.00049 0.02390 0.04071 0.05077 0.06679 0.08014 0.08777 0.09737 0.10511 0.11114 0.11766 0.12909 0.13251 0.14074 0.14270 0.14645 0.14980 0.15679 0.16195 0.16714 0.17999 0.18330 0.18983 0.19591 0.20865 0.21426 0.21466 0.21991 0.22625 0.23182 0.23358 0.24247 0.24983 0.25776 0.26174 0.26465 0.27048 0.27966 0.28088 0.28611 0.29567 0.29883 0.30280 0.31181 0.31408 0.32648 0.34878 0.36978 0.39889 0.42250 0.42953 0.43844 0.43907 0.46571 0.48306 0.49626 0.50113 0.52112 0.52505 0.52869 0.53798 0.54777 0.55906 0.56562 0.58748 0.59131 0.59969 0.61405 0.62789 0.63560 0.66007 0.67625 0.68024 0.69358 0.92042 0.92872 0.94467 0.94565 0.95832 0.97555 0.97816 0.99001 0.99555 1.00147 1.03085 1.04202 1.05034 1.05290 1.05587 1.06390 1.06552 1.07548 1.08076 1.09044 1.09418 1.09748 1.10162 1.11410 1.12163 1.13754 1.16950 1.18338 1.20519 1.22230 1.25589 1.26156 1.26584 1.27283 1.28437 1.30440 1.31027 1.31458 1.32914 1.35672 1.36497 1.37211 1.39453 1.40544 1.43368 1.43869 1.46277 1.47382 1.48482 1.50320 1.52593 1.54761 1.55407 1.58106 1.58370 1.58682 1.59201 1.61332 1.62755 1.64572 1.65459 1.66738 1.67848 1.69388 1.71150 1.72250 1.74600 1.75804 1.77956 1.80714 1.83235 1.84319 1.87328 1.97147 1.97220 2.00756 2.03456 2.05815 2.09252 2.10379 2.15665 2.20387 2.22350 2.24529 2.27119 2.28457 2.29659 2.33814 2.36043 2.37425 2.40470 2.45192 2.46537 2.53555 2.56113 2.56542 2.57470 2.59489 2.60302 2.63347 2.68814 2.70132 2.71909 2.73875 2.75068 2.76194 2.78145 2.79363 2.84040 2.85485 2.90574 2.92186 3.07700 3.08638 3.09058 3.10041 3.10674 3.10757 3.10865 3.12555 3.12912 3.13788 3.14404 3.14666 3.15685 3.18020 3.18479 3.19718 3.27537 3.29218 3.29812 3.30486 3.30761 3.31473 3.31970 3.32710 3.33369 3.35580 3.50141 3.66545 3.67105 3.68130 3.68916 3.71674 3.72271 3.73242 3.74803 3.86139 3.88651 3.89295 3.89618 3.91286 3.91524 3.92342 3.93154 3.94992 3.95362 4.96924 4.98233 4.99278 4.99739 5.01014 5.01926 5.03926 5.05052 5.18054 5.36869 5.38545 5.39297 5.41668 5.43511 5.45414 5.47987 5.49563 5.59957 5.60297 5.64396 5.65534 5.65827 5.67921 5.72800 5.73774 5.75710 5.78348 49.85711 49.86152 49.86737 49.90339 49.90825 49.92232 49.92597 49.94031 49.98447 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 28 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 H -0.743748 0.357430 0.390784 0.506876 0.330579 0.325834 -0.712587 0.345879 -0.664815 0.494317 0.420833 0.462149 -0.650266 0.330602 -0.722450 0.326627 -0.668429 0.342834 -0.748971 0.383166 0.413305 -0.744129 0.390776 0.375060 -0.782826 0.408679 0.422607 0.409885 1.00000 -1.38147086e+00 -4.48277909e-01 1.73226000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5113 -1.1394 4.4030 5.7458 0.3033 -53.7582 -48.6711 10.8820 -10.4828 4.0816 34.3453 -19.7162 -14.6291 10.8820 -10.4828 4.0816 67.8873 2.0858 60.2077 -74.9310 -54.3112 -5.3805 -5.8199 1.1292 1.3364 -12.7052 -494.9471 -632.6314 -417.3855 127.0416 -114.3956 66.2276 16.3848 -37.2942 10.2144 -307.5605 -238.4741 -246.3110 62.6717 -18.1829 15.0094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7724283 6.314E-9 1.579E-5 -12.2686135,10.2247699,2.0438436,-0.2284893,-5.7553501,-21.5687225 C01 [X(H19O9)] -1.2990777 1.3201565 -1.2960415 0.000005515 -0.000022096 -0.000025797 -0.000005410 -0.000008319 0.000006077 -0.000004680 -0.000017233 -0.000012007 -0.000007456 0.000009545 0.000010009 0.000010371 -0.000003314 -0.000005008 0.000015979 0.000003226 -0.000003182 -0.000000550 0.000011985 0.000027219 -0.000010932 -0.000002100 -0.000009148 -0.000013369 0.000006051 -0.000043267 -0.000011339 0.000011845 0.000005529 0.000004168 -0.000017230 -0.000007106 0.000010686 0.000008683 0.000032785 -0.000002130 0.000031763 0.000018712 0.000000306 0.000013996 -0.000008448 0.000007670 -0.000003372 0.000022169 -0.000028155 0.000012833 0.000003573 0.000008031 -0.000016973 0.000021699 0.000010799 -0.000005110 -0.000001741 0.000007956 -0.000023217 0.000004576 0.000000592 -0.000000047 -0.000014329 -0.000007708 0.000001975 0.000002166 0.000023108 0.000004361 0.000017109 0.000006577 0.000004112 -0.000032120 -0.000012081 0.000003074 0.000005522 -0.000025333 0.000024625 -0.000002360 0.000038461 -0.000001244 -0.000011065 0.000011003 -0.000031152 0.000024236 -0.000032081 0.000003332 -0.000025803 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1016,.3104,-.041;-3.0466,.4899,-.1168;-1.6383,1.0722,-.4574;1.3727,1.2624,1.2224;.7945,.7677,-3.6994;.1742,-3.696,1.9178;-.5916,2.3294,-1.1393;-1.0484,3.0729,-1.5533;1.4704,.2573,1.3536;.5833,-.0789,1.7571;-.0065,1.9497,-1.8325;1.5389,-.173,.4116;1.161,1.1189,-2.8767;1.9258,1.6479,-3.1409;1.1578,2.7861,.9082;.7168,3.223,1.6483;-.6801,-3.2882,1.7233;-1.3423,-3.9005,2.0699;-.7881,-.5461,2.2391;-1.3584,-.2293,1.5047;-.7815,-1.5219,2.1494;-.8962,-2.0966,-.8405;-.8467,-2.5898,.0007;-1.4041,-1.29,-.6183;1.5482,-.8539,-.929;.6914,-1.347,-.9472;1.4642,-.1726,-1.628;.4884,2.7438,.1855; Gaussian 16 GINC-BELVIS10 LAMSABHI Optimization basicity/ CONF80 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1016,.3104,-.041;-3.0466,.4899,-.1168;-1.6383,1.0722,-.4574;1.3727,1.2624,1.2224;.7945,.7677,-3.6994;.1742,-3.696,1.9178;-.5916,2.3294,-1.1393;-1.0484,3.0729,-1.5533;1.4704,.2573,1.3536;.5833,-.0789,1.7571;-.0065,1.9497,-1.8325;1.5389,-.173,.4116;1.161,1.1189,-2.8767;1.9258,1.6479,-3.1409;1.1578,2.7861,.9082;.7168,3.223,1.6483;-.6801,-3.2882,1.7233;-1.3423,-3.9005,2.0699;-.7881,-.5461,2.2391;-1.3584,-.2293,1.5047;-.7815,-1.5219,2.1494;-.8962,-2.0966,-.8405;-.8467,-2.5898,.0007;-1.4041,-1.29,-.6183;1.5482,-.8539,-.929;.6914,-1.347,-.9472;1.4642,-.1726,-1.628;.4884,2.7438,.1855; Optimization basicity/ CONF80 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 28 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 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 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 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 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/basicity/water/CONF80/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 28 10 12 19 13 25 14 27 16 28 18 21 23 20 21 23 24 26 26 27 0.9649 0.9841 1.798 1.8387 1.7723 1.0184 1.5704 0.9666 0.9663 0.9659 0.9834 1.7588 1.031 1.0379 1.5269 1.7731 1.5036 0.9667 1.8219 0.966 0.986 0.9662 1.8198 1.8663 0.9823 0.9799 0.9763 0.9788 1.7588 0.9888 0.9797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 20 3 3 3 8 8 11 4 4 10 5 5 5 11 11 14 4 4 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 20 24 20 24 24 8 11 28 11 28 28 10 12 12 11 14 27 14 27 27 16 28 28 18 21 23 21 23 23 20 21 21 24 26 26 26 27 27 106.4871 121.8832 120.5827 113.6761 111.2482 81.479 115.5751 110.4094 103.886 106.0484 115.5899 104.8654 106.8395 107.3738 106.0735 114.9482 105.4378 112.8878 115.1759 92.1814 116.3318 110.3626 101.418 105.728 105.4455 114.3134 114.9981 119.528 120.4689 81.2496 100.7617 105.6472 104.8639 104.2956 102.8154 97.5258 103.6997 108.7049 105.0359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 9 7 9 1 17 17 1 22 13 7 1 9 9 7 9 1 17 17 1 22 13 7 3 4 10 11 12 20 21 23 24 26 27 28 3 4 10 11 12 20 21 23 24 26 27 28 7 15 19 13 25 19 19 22 22 25 25 15 7 15 19 13 25 19 19 22 22 25 25 15 9 1 3 4 1 4 5 4 5 3 1 6 9 1 3 4 1 4 5 4 5 3 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.2789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.263 175.1451 171.3961 177.0268 171.4541 171.2576 171.6902 178.2108 174.7538 175.0466 169.8062 177.4836 183.0311 178.8339 177.5181 182.9234 188.0664 180.6223 182.1567 170.3619 176.0219 179.8174 174.1845 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 20 20 20 24 24 24 2 2 3 3 24 24 2 2 3 3 20 20 3 3 3 8 8 8 28 28 28 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 11 11 14 14 6 6 18 18 23 23 6 6 18 18 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 8 11 28 8 11 28 8 11 28 10 21 10 21 10 21 23 26 23 26 23 26 5 14 27 5 14 27 5 14 27 4 16 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 12 26 12 26 12 26 10 20 10 20 10 20 24 26 24 26 24 26 12 27 12 27 -1.797 -123.0427 126.4151 -140.0511 98.7032 -11.839 132.8476 11.6019 -98.9403 -159.4403 93.3622 -28.0825 -135.2799 80.6033 -26.5942 -96.684 159.697 135.9221 32.3031 24.5207 -79.0983 69.6588 -164.8327 -45.7729 -58.4163 67.0923 -173.8479 178.2454 -56.2461 62.8138 44.124 -69.6182 173.1552 59.4129 -70.1456 176.1121 43.4479 -67.7473 155.5864 44.3912 57.4811 165.795 -55.4608 52.8531 -111.5386 -0.6274 1.7925 112.7037 -156.2134 -47.2415 -38.6541 70.3177 80.49 -170.5382 39.6325 143.4221 168.4013 -87.8091 -72.7562 31.0334 -140.2332 -40.6917 89.1589 -171.2996 -28.6318 70.9097 -53.3205 -165.9157 52.6283 -59.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00097 0.00099 0.00155 0.00171 0.00185 0.00214 0.00226 0.00234 0.00278 0.00311 0.00380 0.00391 0.00451 0.00515 0.00528 0.00605 0.00661 0.00698 0.00712 0.00762 0.00841 0.00847 0.00886 0.00941 0.00985 0.01043 0.01068 0.01119 0.01150 0.01195 0.01223 0.01289 0.01323 0.01391 0.01429 0.01477 0.01554 0.01590 0.01665 0.01693 0.01802 0.02044 0.02285 0.02546 0.02822 0.02977 0.03198 0.03333 0.03984 0.04611 0.04885 0.05096 0.05248 0.05428 0.05839 0.05917 0.06241 0.06511 0.29748 0.30283 0.34017 0.39493 0.41122 0.41904 0.43580 0.44396 0.44944 0.45694 0.46123 0.47419 0.52162 0.52295 0.52399 0.52447 0.52591 0.52596 0.52827 Angle between quadratic step and forces= 62.99 degrees. 1 2 3 0.00079563 0.00000118 0.00000000 0.00000136 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.82346 1.85961 3.39774 3.47472 3.34915 1.92453 2.96772 1.82670 1.82613 1.82520 1.85835 3.32358 1.94824 1.96132 2.88537 3.35067 2.84141 1.82681 3.44282 1.82547 1.86320 1.82592 3.43900 3.52678 1.85625 1.85181 1.84499 1.84962 3.32373 1.86854 1.85137 1.85855 2.12726 2.10457 1.98402 1.94165 1.42208 2.01717 1.92701 1.81315 1.85089 2.01742 1.83025 1.86470 1.87403 1.85133 2.00622 1.84024 1.97026 2.01020 1.60887 2.03037 1.92619 1.77008 1.84530 1.84037 1.99515 2.00710 2.08616 2.10258 1.41807 1.75862 1.84389 1.83022 1.82030 1.79447 1.70215 1.80990 1.89726 1.83322 3.00683 3.07637 3.05686 2.99143 3.08970 2.99244 2.98901 2.99656 3.11037 3.05003 3.05514 2.96368 3.09767 3.19449 3.12124 3.09828 3.19262 3.28238 3.15245 3.17923 2.97338 3.07216 3.13841 3.04009 -0.03136 -2.14750 2.20636 -2.44435 1.72270 -0.20663 2.31863 0.20249 -1.72683 -2.78276 1.62948 -0.49013 -2.36108 1.40679 -0.46416 -1.68745 2.78724 2.37229 0.56380 0.42797 -1.38053 1.21578 -2.87687 -0.79889 -1.01956 1.17098 -3.03422 3.11097 -0.98168 1.09631 0.77011 -1.21507 3.02213 1.03695 -1.22427 3.07374 0.75831 -1.18241 2.71550 0.77477 1.00323 2.89367 -0.96797 0.92246 -1.94672 -0.01095 0.03129 1.96705 -2.72644 -0.82452 -0.67464 1.22728 1.40482 -2.97645 0.69172 2.50319 2.93916 -1.53256 -1.26983 0.54164 -2.44753 -0.71020 1.55612 -2.98974 -0.49972 1.23761 -0.93062 -2.89577 0.91854 -1.04662 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00011 -0.00110 0.00031 0.00003 -0.00023 0.00002 -0.00000 0.00002 0.00008 -0.00096 0.00012 -0.00033 -0.00052 -0.00074 0.00080 0.00000 0.00161 0.00002 0.00012 -0.00001 -0.00014 0.00230 0.00005 -0.00000 -0.00012 0.00003 0.00047 -0.00009 -0.00015 0.00004 -0.00229 0.00269 -0.00069 0.00071 -0.00030 -0.00048 -0.00091 0.00110 -0.00011 0.00024 0.00013 0.00022 0.00040 0.00006 -0.00001 -0.00011 -0.00139 0.00001 -0.00020 0.00168 0.00041 -0.00030 -0.00006 0.00003 0.00008 -0.00066 0.00021 0.00080 -0.00057 -0.00038 0.00072 0.00007 0.00005 0.00065 0.00082 0.00026 -0.00011 0.00009 -0.00008 0.00014 0.00005 0.00074 -0.00024 0.00051 0.00036 -0.00060 -0.00080 -0.00039 -0.00068 -0.00050 0.00019 -0.00003 -0.00020 0.00071 0.00017 -0.00036 0.00002 0.00004 -0.00046 -0.00036 0.00059 0.00036 -0.00493 -0.00374 -0.00405 -0.00083 0.00036 0.00005 -0.00053 0.00067 0.00036 0.00355 0.00278 0.00002 -0.00075 0.00078 0.00000 0.00324 0.00248 -0.00008 -0.00085 0.00078 0.00001 -0.00213 -0.00257 -0.00060 -0.00075 -0.00118 0.00079 -0.00089 -0.00132 0.00065 -0.00036 -0.00051 0.00004 -0.00011 0.00027 0.00012 -0.00031 -0.00026 0.00006 0.00011 0.00049 0.00060 -0.00009 0.00002 -0.00025 -0.00010 0.00015 0.00030 0.00074 0.00082 0.00022 0.00029 0.00048 0.00055 -0.00098 -0.00111 -0.00077 -0.00089 -0.00008 -0.00020 -0.00072 0.00018 -0.00103 -0.00013 -0.00093 -0.00002 -0.00050 -0.00040 -0.00018 -0.00008 0.00001 -0.00001 -0.00011 -0.00110 0.00031 0.00003 -0.00023 0.00002 -0.00000 0.00002 0.00008 -0.00096 0.00012 -0.00033 -0.00052 -0.00074 0.00081 0.00000 0.00161 0.00002 0.00012 -0.00001 -0.00014 0.00230 0.00005 -0.00000 -0.00012 0.00002 0.00047 -0.00009 -0.00015 0.00004 -0.00229 0.00269 -0.00070 0.00071 -0.00030 -0.00048 -0.00091 0.00110 -0.00011 0.00024 0.00013 0.00022 0.00040 0.00006 -0.00001 -0.00011 -0.00139 0.00001 -0.00020 0.00168 0.00041 -0.00030 -0.00006 0.00003 0.00008 -0.00066 0.00021 0.00080 -0.00057 -0.00038 0.00072 0.00007 0.00005 0.00064 0.00082 0.00026 -0.00011 0.00009 -0.00008 0.00014 0.00005 0.00074 -0.00024 0.00051 0.00036 -0.00060 -0.00080 -0.00039 -0.00068 -0.00050 0.00019 -0.00003 -0.00020 0.00071 0.00017 -0.00036 0.00002 0.00004 -0.00046 -0.00036 0.00059 0.00036 -0.00493 -0.00374 -0.00405 -0.00083 0.00036 0.00005 -0.00052 0.00067 0.00036 0.00355 0.00278 0.00002 -0.00075 0.00078 0.00001 0.00324 0.00248 -0.00008 -0.00085 0.00078 0.00001 -0.00213 -0.00257 -0.00060 -0.00075 -0.00118 0.00079 -0.00089 -0.00132 0.00065 -0.00036 -0.00051 0.00004 -0.00011 0.00027 0.00012 -0.00031 -0.00026 0.00006 0.00011 0.00049 0.00060 -0.00009 0.00002 -0.00025 -0.00010 0.00015 0.00030 0.00074 0.00082 0.00022 0.00029 0.00048 0.00055 -0.00098 -0.00111 -0.00077 -0.00089 -0.00008 -0.00020 -0.00072 0.00018 -0.00103 -0.00013 -0.00093 -0.00002 -0.00050 -0.00040 -0.00018 -0.00008 1.82347 1.85961 3.39763 3.47361 3.34946 1.92456 2.96749 1.82672 1.82613 1.82521 1.85844 3.32262 1.94836 1.96099 2.88485 3.34993 2.84222 1.82681 3.44442 1.82549 1.86331 1.82591 3.43886 3.52908 1.85630 1.85181 1.84487 1.84965 3.32421 1.86846 1.85123 1.85859 2.12497 2.10726 1.98333 1.94236 1.42177 2.01669 1.92610 1.81425 1.85078 2.01767 1.83038 1.86492 1.87443 1.85139 2.00622 1.84013 1.96888 2.01021 1.60867 2.03206 1.92661 1.76978 1.84524 1.84040 1.99522 2.00644 2.08636 2.10338 1.41750 1.75824 1.84461 1.83029 1.82035 1.79511 1.70297 1.81016 1.89715 1.83332 3.00675 3.07651 3.05691 2.99217 3.08946 2.99295 2.98937 2.99595 3.10956 3.04964 3.05446 2.96318 3.09786 3.19446 3.12104 3.09898 3.19279 3.28202 3.15248 3.17927 2.97292 3.07181 3.13900 3.04045 -0.03630 -2.15124 2.20231 -2.44519 1.72306 -0.20658 2.31810 0.20316 -1.72647 -2.77921 1.63226 -0.49011 -2.36183 1.40757 -0.46415 -1.68421 2.78972 2.37220 0.56295 0.42874 -1.38051 1.21364 -2.87944 -0.79948 -1.02030 1.16980 -3.03343 3.11008 -0.98300 1.09696 0.76975 -1.21558 3.02217 1.03684 -1.22400 3.07385 0.75800 -1.18268 2.71556 0.77489 1.00373 2.89427 -0.96806 0.92248 -1.94696 -0.01105 0.03143 1.96735 -2.72570 -0.82370 -0.67443 1.22757 1.40529 -2.97590 0.69073 2.50208 2.93839 -1.53345 -1.26991 0.54143 -2.44825 -0.71002 1.55508 -2.98987 -0.50065 1.23759 -0.93112 -2.89617 0.91836 -1.04670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003321 0.000796 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.170483e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 621.1424984910 28 28 28 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) -0.0266587408 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964935 0.000000 0.984066 1.561555 0.000000 3.817473 4.681945 3.453130 0.000000 4.688358 5.259963 4.064754 4.980254 0.000000 5.006680 5.659913 5.626937 5.148400 7.201555 0.000000 2.750011 3.233621 1.772292 3.251827 3.303721 6.799798 0.000000 3.320821 3.567714 2.356228 4.104135 3.649107 7.704614 0.965852 0.000000 3.834958 4.756039 3.688932 1.018418 5.123494 4.198409 3.841908 4.766811 0.000000 3.254740 4.124485 3.341388 1.645719 5.525887 3.643675 3.945839 4.853401 1.030966 0.000000 3.207193 3.783794 2.307305 3.421475 2.350359 6.780164 0.983399 1.557272 3.898278 4.165137 0.000000 3.700239 4.663257 3.521472 1.656997 4.282464 4.067204 3.634103 4.592529 1.037888 1.653063 3.454002 0.000000 4.397695 5.071246 3.700243 4.107077 0.966649 6.866156 2.748813 3.232841 4.328251 4.820927 1.773100 3.553163 0.000000 5.255283 5.933912 4.498382 4.415024 1.538319 7.564093 3.287588 3.660151 4.726684 5.364225 2.353025 4.010694 0.966706 0.000000 4.201581 4.898973 3.552501 1.570448 5.043356 6.633520 2.731494 3.317898 2.586694 3.042833 3.092917 3.024598 4.135828 4.275514 0.000000 4.390939 4.974823 3.821857 2.110736 5.884946 6.945411 3.206454 3.659121 3.074110 3.306354 3.776292 3.706511 5.010067 5.184485 0.965998 0.000000 4.252466 4.822939 4.968628 5.017310 6.930457 0.966348 6.305548 7.164916 4.163144 3.449190 6.366560 4.043371 6.631190 7.403817 6.398364 6.659761 0.000000 4.771168 5.192488 5.585965 5.894551 7.722950 1.537783 7.047993 7.864020 5.070668 4.290731 7.158070 4.994554 7.478670 8.283611 7.232585 7.427079 0.966234 0.000000 2.767247 3.424083 3.257764 2.995620 6.284685 3.309260 4.440792 5.248571 2.555508 1.526871 4.839189 2.982318 5.722188 6.412764 4.081806 4.101165 2.792331 3.404104 0.000000 1.798008 2.448817 2.371128 3.124702 5.719431 3.812742 3.758398 4.511354 2.874305 1.963753 4.208604 3.097140 5.230867 5.990919 3.972321 4.030546 3.140816 3.714468 0.982285 0.000000 3.146012 3.783290 3.776068 3.640395 6.475694 2.386166 5.067896 5.907043 2.978239 2.024528 5.339243 3.197456 6.000743 6.735282 4.884646 5.000951 1.819843 2.445134 0.979935 1.555314 0.000000 2.808179 3.440695 3.277055 4.548222 4.385933 3.363273 4.446524 5.220658 3.994415 3.606596 4.260064 3.346247 4.326398 5.222718 5.578255 6.090465 2.835435 3.453057 3.449618 3.033195 3.046756 0.000000 3.160274 3.786534 3.774476 4.610616 5.259014 2.437447 5.055962 5.875501 3.912156 3.381479 4.967204 3.420607 5.105351 5.959381 5.808698 6.240763 1.866294 2.499088 3.031621 2.845262 2.400313 0.976327 0.000000 1.838740 2.473356 2.379257 4.196844 4.308349 3.835507 3.745886 4.476151 3.813800 3.325500 3.731393 3.312027 4.181313 5.107179 5.050496 5.477464 3.162281 3.747643 3.016206 2.373617 2.846244 0.978777 1.543744 0.000000 3.932591 4.855757 3.753206 3.022937 3.297404 4.250841 3.841438 4.748904 2.539873 2.957559 3.330699 1.503610 2.799181 3.360663 4.095972 4.894352 4.233924 5.160502 3.948478 3.842046 3.917967 2.743579 3.100533 3.000507 0.000000 3.371768 4.246960 3.394145 3.461280 3.472419 3.740721 3.898611 4.788541 2.911036 2.988835 3.484133 1.985643 3.166148 3.912275 4.554368 5.255672 3.574998 4.445121 3.603195 3.385612 3.433461 1.758844 2.192837 2.121905 0.988791 0.000000 3.932802 4.803202 3.542008 3.192538 2.371384 5.162467 3.274970 4.105144 3.012416 3.499150 2.590168 2.040954 1.821860 2.411664 3.908925 4.777313 5.053371 5.953893 4.490810 4.217119 4.597024 3.145397 3.719655 3.239691 0.979705 1.562098 0.000000 3.560989 4.203298 2.780356 2.012831 4.369354 6.676089 1.758761 2.343830 2.917481 3.232132 2.224353 3.108496 3.531324 3.785764 0.985961 1.556158 6.333668 7.144870 4.082898 3.740336 4.864701 5.138012 5.501226 4.527591 3.912658 4.249596 3.570221 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2866,.0988,2.1071;.353,.1262,3.0694;-.6735,.1237,1.8926;-.8191,1.6629,-1.1951;-2.648,-2.8327,-.0781;3.9638,-.2409,-1.2737;-2.3307,.1686,1.2659;-3.0285,.1881,1.9334;.0547,1.2678,-1.538;.7678,1.448,-.8155;-2.5085,-.6227,.7097;-.0641,.2374,-1.5739;-2.6377,-1.9461,-.4632;-3.4107,-1.9082,-1.0425;-2.1818,2.1624,-.5952;-2.0672,3.0228,-.1712;3.7583,-.2008,-.3303;4.6132,-.2098,.1198;1.7574,1.6306,.3328;1.289,1.1582,1.0555;2.5236,1.0599,.1147;1.5774,-1.8102,.5023;2.3837,-1.3337,.2263;1.1504,-1.2096,1.1465;-.1526,-1.2635,-1.5557;.4777,-1.5267,-.8408;-1.0369,-1.5221,-1.2227;-2.3194,1.5189,.1391; 0.9336078 0.5552413 0.4989033 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= 312 RedAO= T EigKep= 1.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772428293657 -688.772428294 1 6.863605481231e+02 -2.856469565898e+03 8.602092237995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D+01 1.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D+00 1.25D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.47D-03 1.03D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.21D-05 4.07D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.33D-08 1.56D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.19D-11 5.37D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.22D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.382 -0.358 95.173 -0.225 0.707 93.322 93.353 -0.154 87.982 -0.349 0.513 88.371 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8794.300S Tue Aug 1 12:58:09 2023 -19.17057 -19.15109 -19.14725 -19.13878 -19.13659 -19.13319 -19.12830 -19.12638 -19.11765 -1.07579 -1.04155 -1.03638 -1.03096 -1.02474 -1.01760 -1.01484 -1.00857 -0.99956 -0.57035 -0.56538 -0.55197 -0.55134 -0.54910 -0.54437 -0.54131 -0.53865 -0.53415 -0.52671 -0.45435 -0.43981 -0.43747 -0.41787 -0.40909 -0.40446 -0.39514 -0.39267 -0.37687 -0.34459 -0.34204 -0.33866 -0.33714 -0.33311 -0.33097 -0.33029 -0.31872 0.00049 0.02390 0.04071 0.05077 0.06679 0.08014 0.08777 0.09737 0.10511 0.11114 0.11766 0.12909 0.13251 0.14074 0.14270 0.14645 0.14980 0.15679 0.16195 0.16714 0.17999 0.18330 0.18983 0.19591 0.20865 0.21426 0.21466 0.21991 0.22625 0.23182 0.23358 0.24247 0.24983 0.25776 0.26174 0.26465 0.27048 0.27966 0.28088 0.28611 0.29567 0.29883 0.30280 0.31181 0.31408 0.32648 0.34878 0.36978 0.39889 0.42250 0.42953 0.43844 0.43907 0.46571 0.48306 0.49626 0.50113 0.52112 0.52505 0.52869 0.53798 0.54777 0.55906 0.56562 0.58748 0.59131 0.59969 0.61405 0.62789 0.63560 0.66007 0.67625 0.68024 0.69358 0.92042 0.92872 0.94467 0.94565 0.95832 0.97555 0.97816 0.99001 0.99555 1.00147 1.03085 1.04202 1.05034 1.05290 1.05587 1.06390 1.06552 1.07548 1.08076 1.09044 1.09418 1.09748 1.10162 1.11410 1.12163 1.13754 1.16950 1.18338 1.20519 1.22230 1.25589 1.26156 1.26584 1.27283 1.28437 1.30440 1.31027 1.31458 1.32914 1.35672 1.36497 1.37211 1.39453 1.40544 1.43368 1.43869 1.46277 1.47382 1.48482 1.50320 1.52593 1.54761 1.55407 1.58106 1.58370 1.58682 1.59201 1.61332 1.62755 1.64572 1.65459 1.66738 1.67848 1.69388 1.71150 1.72250 1.74600 1.75804 1.77956 1.80714 1.83235 1.84319 1.87328 1.97147 1.97220 2.00756 2.03456 2.05815 2.09252 2.10379 2.15665 2.20387 2.22350 2.24529 2.27119 2.28457 2.29659 2.33814 2.36043 2.37425 2.40470 2.45192 2.46537 2.53555 2.56113 2.56542 2.57470 2.59489 2.60302 2.63347 2.68814 2.70132 2.71909 2.73875 2.75068 2.76194 2.78145 2.79363 2.84040 2.85485 2.90574 2.92186 3.07700 3.08638 3.09058 3.10041 3.10674 3.10757 3.10865 3.12555 3.12912 3.13788 3.14404 3.14666 3.15685 3.18020 3.18479 3.19718 3.27537 3.29218 3.29812 3.30486 3.30761 3.31473 3.31970 3.32710 3.33369 3.35580 3.50141 3.66545 3.67105 3.68130 3.68916 3.71674 3.72271 3.73242 3.74803 3.86139 3.88651 3.89295 3.89618 3.91286 3.91524 3.92342 3.93154 3.94992 3.95362 4.96924 4.98233 4.99278 4.99739 5.01014 5.01926 5.03926 5.05052 5.18054 5.36869 5.38545 5.39297 5.41668 5.43511 5.45414 5.47987 5.49563 5.59957 5.60297 5.64396 5.65534 5.65827 5.67921 5.72800 5.73774 5.75710 5.78348 49.85711 49.86152 49.86737 49.90339 49.90825 49.92232 49.92597 49.94031 49.98447 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 28 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 H -0.743749 0.357430 0.390784 0.506876 0.330579 0.325834 -0.712587 0.345879 -0.664815 0.494318 0.420833 0.462149 -0.650266 0.330601 -0.722450 0.326627 -0.668429 0.342834 -0.748972 0.383166 0.413305 -0.744129 0.390776 0.375060 -0.782826 0.408679 0.422607 0.409885 1.00000 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 0.004465 0.054126 0.798527 0.010915 0.014062 0.000238 0.047500 0.021706 0.048461 1.00000 -1.38147095e+00 -4.48278623e-01 1.73226049e+00 1.00382487e+02 -3.57543786e-01 9.51729274e+01 -2.25125342e-01 7.06998085e-01 9.33221869e+01 -0.0009 -0.0006 0.0009 5.9129 10.5257 18.2488 40.3774 49.3866 58.3333 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 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8273 49.3473 58.2249 62.8345 73.9322 79.7390 86.0647 102.0367 116.4987 161.6397 178.9524 181.1446 193.3328 209.6871 214.4154 231.2592 237.1188 242.5570 243.8756 261.9818 271.3179 274.3949 286.8903 293.3525 295.4921 310.3951 311.3948 317.9051 339.1808 376.1728 411.5240 488.0697 509.8083 515.8901 565.4369 586.9006 652.3434 673.2514 688.3604 709.0896 719.2201 748.6966 772.3182 781.2031 844.2779 963.6689 996.3470 1019.8694 1368.3071 1582.2871 1584.2893 1605.6611 1612.2489 1631.5916 1635.7767 1660.0616 1661.4608 1753.5787 1775.6411 2363.8064 2543.3636 2805.6027 3316.0768 3370.8784 3389.3669 3453.5985 3469.0797 3513.1694 3516.8003 3538.7001 3591.1083 3774.1772 3778.0189 3818.4582 3826.4575 3835.7444 3852.1771 3857.6213 5.4549 4.1037 5.1742 5.4817 5.7494 5.5123 5.9511 6.4750 6.0038 2.9078 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7724283 2.186E-9 1.579E-5 0.2329024 0.2552522 -688.5171761 -688.5162319 -688.5888462 -12.2686144,10.2247722,2.0438422,-0.2284905,-5.7553505,-21.5687221 C01 [X(H19O9)] -1.2990781 1.3201563 -1.2960422 -0.8880233 -0.0625758 0.0372152 -0.0898123 -1.087165 0.0567793 0.0469316 0.0543086 -1.0322893 0.3512765 0.0230778 -0.0109063 0.0763129 0.3443345 0.0447487 -0.0402322 0.0452499 0.4031986 0.5695367 0.3254839 -0.1831126 0.2990469 0.6985685 -0.1690278 -0.1771343 -0.1716419 0.5081871 0.3959005 -0.1111204 0.0443266 -0.1028427 1.5521761 -0.1432221 0.0390789 -0.1379116 0.380292 0.404418 -0.0117427 0.0467675 -0.016892 0.4230677 0.0192006 0.0119733 -0.0029694 0.3188296 0.3927714 0.0067593 -0.003011 0.0380088 0.3334306 0.0533557 -0.0207927 0.0550645 0.4073475 -1.100981 -0.091486 0.0472641 -0.0928027 -0.9462897 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-0.000002332 0.000038458 -0.000001248 -0.000011067 0.000011004 -0.000031152 0.000024237 -0.000032115 0.000003318 -0.000025839 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1016,.3104,-.041;-3.0466,.4899,-.1168;-1.6383,1.0722,-.4574;1.3727,1.2624,1.2224;.7945,.7677,-3.6994;.1742,-3.696,1.9178;-.5916,2.3294,-1.1393;-1.0484,3.0729,-1.5533;1.4704,.2573,1.3536;.5833,-.0789,1.7571;-.0065,1.9497,-1.8325;1.5389,-.173,.4116;1.161,1.1189,-2.8767;1.9258,1.6479,-3.1409;1.1578,2.7861,.9082;.7168,3.223,1.6483;-.6801,-3.2882,1.7233;-1.3423,-3.9005,2.0699;-.7881,-.5461,2.2391;-1.3584,-.2293,1.5047;-.7815,-1.5219,2.1494;-.8962,-2.0966,-.8405;-.8467,-2.5898,.0007;-1.4041,-1.29,-.6183;1.5482,-.8539,-.929;.6914,-1.347,-.9472;1.4642,-.1726,-1.628;.4884,2.7438,.1855; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1016,.3104,-.041;-3.0466,.4899,-.1168;-1.6383,1.0722,-.4574;1.3727,1.2624,1.2224;.7945,.7677,-3.6994;.1742,-3.696,1.9178;-.5916,2.3294,-1.1393;-1.0484,3.0729,-1.5533;1.4704,.2573,1.3536;.5833,-.0789,1.7571;-.0065,1.9497,-1.8325;1.5389,-.173,.4116;1.161,1.1189,-2.8767;1.9258,1.6479,-3.1409;1.1578,2.7861,.9082;.7168,3.223,1.6483;-.6801,-3.2882,1.7233;-1.3423,-3.9005,2.0699;-.7881,-.5461,2.2391;-1.3584,-.2293,1.5047;-.7815,-1.5219,2.1494;-.8962,-2.0966,-.8405;-.8467,-2.5898,.0007;-1.4041,-1.29,-.6183;1.5482,-.8539,-.929;.6914,-1.347,-.9472;1.4642,-.1726,-1.628;.4884,2.7438,.1855; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF80 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 621.1424984910 28 28 28 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) -0.0266587408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964935 0.000000 0.984066 1.561555 0.000000 3.817473 4.681945 3.453130 0.000000 4.688358 5.259963 4.064754 4.980254 0.000000 5.006680 5.659913 5.626937 5.148400 7.201555 0.000000 2.750011 3.233621 1.772292 3.251827 3.303721 6.799798 0.000000 3.320821 3.567714 2.356228 4.104135 3.649107 7.704614 0.965852 0.000000 3.834958 4.756039 3.688932 1.018418 5.123494 4.198409 3.841908 4.766811 0.000000 3.254740 4.124485 3.341388 1.645719 5.525887 3.643675 3.945839 4.853401 1.030966 0.000000 3.207193 3.783794 2.307305 3.421475 2.350359 6.780164 0.983399 1.557272 3.898278 4.165137 0.000000 3.700239 4.663257 3.521472 1.656997 4.282464 4.067204 3.634103 4.592529 1.037888 1.653063 3.454002 0.000000 4.397695 5.071246 3.700243 4.107077 0.966649 6.866156 2.748813 3.232841 4.328251 4.820927 1.773100 3.553163 0.000000 5.255283 5.933912 4.498382 4.415024 1.538319 7.564093 3.287588 3.660151 4.726684 5.364225 2.353025 4.010694 0.966706 0.000000 4.201581 4.898973 3.552501 1.570448 5.043356 6.633520 2.731494 3.317898 2.586694 3.042833 3.092917 3.024598 4.135828 4.275514 0.000000 4.390939 4.974823 3.821857 2.110736 5.884946 6.945411 3.206454 3.659121 3.074110 3.306354 3.776292 3.706511 5.010067 5.184485 0.965998 0.000000 4.252466 4.822939 4.968628 5.017310 6.930457 0.966348 6.305548 7.164916 4.163144 3.449190 6.366560 4.043371 6.631190 7.403817 6.398364 6.659761 0.000000 4.771168 5.192488 5.585965 5.894551 7.722950 1.537783 7.047993 7.864020 5.070668 4.290731 7.158070 4.994554 7.478670 8.283611 7.232585 7.427079 0.966234 0.000000 2.767247 3.424083 3.257764 2.995620 6.284685 3.309260 4.440792 5.248571 2.555508 1.526871 4.839189 2.982318 5.722188 6.412764 4.081806 4.101165 2.792331 3.404104 0.000000 1.798008 2.448817 2.371128 3.124702 5.719431 3.812742 3.758398 4.511354 2.874305 1.963753 4.208604 3.097140 5.230867 5.990919 3.972321 4.030546 3.140816 3.714468 0.982285 0.000000 3.146012 3.783290 3.776068 3.640395 6.475694 2.386166 5.067896 5.907043 2.978239 2.024528 5.339243 3.197456 6.000743 6.735282 4.884646 5.000951 1.819843 2.445134 0.979935 1.555314 0.000000 2.808179 3.440695 3.277055 4.548222 4.385933 3.363273 4.446524 5.220658 3.994415 3.606596 4.260064 3.346247 4.326398 5.222718 5.578255 6.090465 2.835435 3.453057 3.449618 3.033195 3.046756 0.000000 3.160274 3.786534 3.774476 4.610616 5.259014 2.437447 5.055962 5.875501 3.912156 3.381479 4.967204 3.420607 5.105351 5.959381 5.808698 6.240763 1.866294 2.499088 3.031621 2.845262 2.400313 0.976327 0.000000 1.838740 2.473356 2.379257 4.196844 4.308349 3.835507 3.745886 4.476151 3.813800 3.325500 3.731393 3.312027 4.181313 5.107179 5.050496 5.477464 3.162281 3.747643 3.016206 2.373617 2.846244 0.978777 1.543744 0.000000 3.932591 4.855757 3.753206 3.022937 3.297404 4.250841 3.841438 4.748904 2.539873 2.957559 3.330699 1.503610 2.799181 3.360663 4.095972 4.894352 4.233924 5.160502 3.948478 3.842046 3.917967 2.743579 3.100533 3.000507 0.000000 3.371768 4.246960 3.394145 3.461280 3.472419 3.740721 3.898611 4.788541 2.911036 2.988835 3.484133 1.985643 3.166148 3.912275 4.554368 5.255672 3.574998 4.445121 3.603195 3.385612 3.433461 1.758844 2.192837 2.121905 0.988791 0.000000 3.932802 4.803202 3.542008 3.192538 2.371384 5.162467 3.274970 4.105144 3.012416 3.499150 2.590168 2.040954 1.821860 2.411664 3.908925 4.777313 5.053371 5.953893 4.490810 4.217119 4.597024 3.145397 3.719655 3.239691 0.979705 1.562098 0.000000 3.560989 4.203298 2.780356 2.012831 4.369354 6.676089 1.758761 2.343830 2.917481 3.232132 2.224353 3.108496 3.531324 3.785764 0.985961 1.556158 6.333668 7.144870 4.082898 3.740336 4.864701 5.138012 5.501226 4.527591 3.912658 4.249596 3.570221 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2866,.0988,2.1071;.353,.1262,3.0694;-.6735,.1237,1.8926;-.8191,1.6629,-1.1951;-2.648,-2.8327,-.0781;3.9638,-.2409,-1.2737;-2.3307,.1686,1.2659;-3.0285,.1881,1.9334;.0547,1.2678,-1.538;.7678,1.448,-.8155;-2.5085,-.6227,.7097;-.0641,.2374,-1.5739;-2.6377,-1.9461,-.4632;-3.4107,-1.9082,-1.0425;-2.1818,2.1624,-.5952;-2.0672,3.0228,-.1712;3.7583,-.2008,-.3303;4.6132,-.2098,.1198;1.7574,1.6306,.3328;1.289,1.1582,1.0555;2.5236,1.0599,.1147;1.5774,-1.8102,.5023;2.3837,-1.3337,.2263;1.1504,-1.2096,1.1465;-.1526,-1.2635,-1.5557;.4777,-1.5267,-.8408;-1.0369,-1.5221,-1.2227;-2.3194,1.5189,.1391; 0.9336078 0.5552413 0.4989033 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= 312 RedAO= T EigKep= 1.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772428293666 -688.772428294 1 6.863605354921e+02 -2.856469562612e+03 8.602092331449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT173.100S Tue Aug 1 12:58:32 2023 -19.17057 -19.15109 -19.14725 -19.13878 -19.13659 -19.13319 -19.12830 -19.12638 -19.11765 -1.07579 -1.04155 -1.03638 -1.03096 -1.02474 -1.01760 -1.01484 -1.00857 -0.99956 -0.57035 -0.56538 -0.55197 -0.55134 -0.54910 -0.54437 -0.54131 -0.53865 -0.53415 -0.52671 -0.45435 -0.43981 -0.43747 -0.41787 -0.40909 -0.40446 -0.39514 -0.39267 -0.37687 -0.34459 -0.34204 -0.33866 -0.33714 -0.33311 -0.33097 -0.33029 -0.31872 0.00049 0.02390 0.04071 0.05077 0.06679 0.08014 0.08777 0.09737 0.10511 0.11114 0.11766 0.12909 0.13251 0.14074 0.14270 0.14645 0.14980 0.15679 0.16195 0.16714 0.17999 0.18330 0.18983 0.19591 0.20865 0.21426 0.21466 0.21991 0.22625 0.23182 0.23358 0.24247 0.24983 0.25776 0.26174 0.26465 0.27048 0.27966 0.28088 0.28611 0.29567 0.29883 0.30280 0.31181 0.31408 0.32648 0.34878 0.36978 0.39889 0.42250 0.42953 0.43844 0.43907 0.46571 0.48306 0.49626 0.50113 0.52112 0.52505 0.52869 0.53798 0.54777 0.55906 0.56562 0.58748 0.59131 0.59969 0.61405 0.62789 0.63560 0.66007 0.67625 0.68024 0.69358 0.92042 0.92872 0.94467 0.94565 0.95832 0.97555 0.97816 0.99001 0.99555 1.00147 1.03085 1.04202 1.05035 1.05290 1.05587 1.06390 1.06552 1.07548 1.08076 1.09044 1.09418 1.09748 1.10162 1.11410 1.12163 1.13754 1.16950 1.18338 1.20519 1.22230 1.25589 1.26156 1.26584 1.27283 1.28437 1.30440 1.31027 1.31458 1.32914 1.35672 1.36497 1.37211 1.39453 1.40544 1.43368 1.43869 1.46277 1.47382 1.48482 1.50320 1.52593 1.54761 1.55407 1.58106 1.58370 1.58682 1.59201 1.61332 1.62755 1.64572 1.65459 1.66738 1.67848 1.69388 1.71150 1.72250 1.74600 1.75804 1.77956 1.80714 1.83235 1.84319 1.87328 1.97147 1.97220 2.00756 2.03456 2.05815 2.09252 2.10379 2.15665 2.20387 2.22350 2.24529 2.27119 2.28457 2.29659 2.33814 2.36043 2.37425 2.40470 2.45192 2.46537 2.53555 2.56113 2.56542 2.57470 2.59489 2.60302 2.63347 2.68814 2.70132 2.71909 2.73875 2.75068 2.76194 2.78145 2.79363 2.84040 2.85485 2.90574 2.92186 3.07700 3.08638 3.09058 3.10041 3.10674 3.10757 3.10865 3.12555 3.12912 3.13788 3.14404 3.14666 3.15685 3.18020 3.18479 3.19718 3.27537 3.29218 3.29812 3.30486 3.30761 3.31473 3.31970 3.32710 3.33369 3.35580 3.50141 3.66545 3.67105 3.68130 3.68916 3.71674 3.72271 3.73242 3.74803 3.86139 3.88651 3.89295 3.89618 3.91286 3.91524 3.92342 3.93154 3.94992 3.95362 4.96924 4.98233 4.99278 4.99739 5.01014 5.01926 5.03926 5.05052 5.18054 5.36869 5.38545 5.39297 5.41668 5.43511 5.45414 5.47987 5.49563 5.59957 5.60297 5.64396 5.65534 5.65827 5.67921 5.72800 5.73774 5.75710 5.78348 49.85711 49.86152 49.86737 49.90339 49.90825 49.92232 49.92597 49.94031 49.98447 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 28 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 H -0.743748 0.357430 0.390784 0.506876 0.330580 0.325834 -0.712587 0.345879 -0.664815 0.494317 0.420833 0.462149 -0.650266 0.330602 -0.722450 0.326627 -0.668429 0.342834 -0.748971 0.383166 0.413305 -0.744130 0.390776 0.375060 -0.782826 0.408679 0.422607 0.409885 1.00000 -3.5113 -1.1394 4.4030 5.7458 0.3033 -53.7582 -48.6711 10.8820 -10.4828 4.0816 34.3453 -19.7162 -14.6291 10.8820 -10.4828 4.0816 67.8873 2.0858 60.2077 -74.9310 -54.3112 -5.3805 -5.8199 1.1292 1.3364 -12.7052 -494.9472 -632.6314 -417.3856 127.0416 -114.3956 66.2276 16.3848 -37.2942 10.2144 -307.5605 -238.4741 -246.3110 62.6717 -18.1829 15.0094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF80 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7724283 RMSD=2.969e-09 Dipole=-1.2990774,1.3201565,-1.2960413 Quadrupole=-12.2686129,10.2247686,2.0438443,-0.2284888,-5.75535,-21.5687226 PG=C01 [X(H19O9)] 0 -2.1015866675 0.310381777 -0.0410056644 0 -3.0466437383 0.4898942122 -0.1167762434 0 -1.638339814 1.072218801 -0.457409725 0 1.372685569 1.2624443689 1.2223655042 0 0.7945400711 0.7677419346 -3.69941706 0 0.1741769959 -3.6959850955 1.9177608776 0 -0.5916468952 2.3293985173 -1.1392830523 0 -1.0484079355 3.07291078 -1.5533220327 0 1.4704169643 0.2572544619 1.3535808158 0 0.5832724596 -0.0789129901 1.7571357244 0 -0.0065014887 1.9496996851 -1.8324687688 0 1.5389110499 -0.1730490115 0.4115832168 0 1.1610274674 1.1188845172 -2.8767413298 0 1.9257840768 1.6479392623 -3.1408798232 0 1.1577633059 2.7860582531 0.9081751394 0 0.7168167285 3.2229513469 1.6483388845 0 -0.6800762969 -3.2882300165 1.7232977565 0 -1.3423305944 -3.9005088975 2.0699129776 0 -0.7881409336 -0.5460845012 2.239121511 0 -1.3583690423 -0.229332803 1.5046880211 0 -0.7815445364 -1.5218776218 2.1493615516 0 -0.8961580256 -2.0966131015 -0.840498431 0 -0.8467068629 -2.589768104 0.0006721368 0 -1.4041032547 -1.2900096456 -0.6182657083 0 1.548231264 -0.8538940562 -0.9290161891 0 0.6913784679 -1.3470280471 -0.9471815634 0 1.4642384159 -0.1725840101 -1.6280042097 0 0.4883602183 2.7437964557 0.1855178731 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1016,.3104,-.041;-3.0466,.4899,-.1168;-1.6383,1.0722,-.4574;1.3727,1.2624,1.2224;.7945,.7677,-3.6994;.1742,-3.696,1.9178;-.5916,2.3294,-1.1393;-1.0484,3.0729,-1.5533;1.4704,.2573,1.3536;.5833,-.0789,1.7571;-.0065,1.9497,-1.8325;1.5389,-.173,.4116;1.161,1.1189,-2.8767;1.9258,1.6479,-3.1409;1.1578,2.7861,.9082;.7168,3.223,1.6483;-.6801,-3.2882,1.7233;-1.3423,-3.9005,2.0699;-.7881,-.5461,2.2391;-1.3584,-.2293,1.5047;-.7815,-1.5219,2.1494;-.8962,-2.0966,-.8405;-.8467,-2.5898,.0007;-1.4041,-1.29,-.6183;1.5482,-.8539,-.929;.6914,-1.347,-.9472;1.4642,-.1726,-1.628;.4884,2.7438,.1855; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF80 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 621.1424984910 28 28 28 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) -0.0266587408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964935 0.000000 0.984066 1.561555 0.000000 3.817473 4.681945 3.453130 0.000000 4.688358 5.259963 4.064754 4.980254 0.000000 5.006680 5.659913 5.626937 5.148400 7.201555 0.000000 2.750011 3.233621 1.772292 3.251827 3.303721 6.799798 0.000000 3.320821 3.567714 2.356228 4.104135 3.649107 7.704614 0.965852 0.000000 3.834958 4.756039 3.688932 1.018418 5.123494 4.198409 3.841908 4.766811 0.000000 3.254740 4.124485 3.341388 1.645719 5.525887 3.643675 3.945839 4.853401 1.030966 0.000000 3.207193 3.783794 2.307305 3.421475 2.350359 6.780164 0.983399 1.557272 3.898278 4.165137 0.000000 3.700239 4.663257 3.521472 1.656997 4.282464 4.067204 3.634103 4.592529 1.037888 1.653063 3.454002 0.000000 4.397695 5.071246 3.700243 4.107077 0.966649 6.866156 2.748813 3.232841 4.328251 4.820927 1.773100 3.553163 0.000000 5.255283 5.933912 4.498382 4.415024 1.538319 7.564093 3.287588 3.660151 4.726684 5.364225 2.353025 4.010694 0.966706 0.000000 4.201581 4.898973 3.552501 1.570448 5.043356 6.633520 2.731494 3.317898 2.586694 3.042833 3.092917 3.024598 4.135828 4.275514 0.000000 4.390939 4.974823 3.821857 2.110736 5.884946 6.945411 3.206454 3.659121 3.074110 3.306354 3.776292 3.706511 5.010067 5.184485 0.965998 0.000000 4.252466 4.822939 4.968628 5.017310 6.930457 0.966348 6.305548 7.164916 4.163144 3.449190 6.366560 4.043371 6.631190 7.403817 6.398364 6.659761 0.000000 4.771168 5.192488 5.585965 5.894551 7.722950 1.537783 7.047993 7.864020 5.070668 4.290731 7.158070 4.994554 7.478670 8.283611 7.232585 7.427079 0.966234 0.000000 2.767247 3.424083 3.257764 2.995620 6.284685 3.309260 4.440792 5.248571 2.555508 1.526871 4.839189 2.982318 5.722188 6.412764 4.081806 4.101165 2.792331 3.404104 0.000000 1.798008 2.448817 2.371128 3.124702 5.719431 3.812742 3.758398 4.511354 2.874305 1.963753 4.208604 3.097140 5.230867 5.990919 3.972321 4.030546 3.140816 3.714468 0.982285 0.000000 3.146012 3.783290 3.776068 3.640395 6.475694 2.386166 5.067896 5.907043 2.978239 2.024528 5.339243 3.197456 6.000743 6.735282 4.884646 5.000951 1.819843 2.445134 0.979935 1.555314 0.000000 2.808179 3.440695 3.277055 4.548222 4.385933 3.363273 4.446524 5.220658 3.994415 3.606596 4.260064 3.346247 4.326398 5.222718 5.578255 6.090465 2.835435 3.453057 3.449618 3.033195 3.046756 0.000000 3.160274 3.786534 3.774476 4.610616 5.259014 2.437447 5.055962 5.875501 3.912156 3.381479 4.967204 3.420607 5.105351 5.959381 5.808698 6.240763 1.866294 2.499088 3.031621 2.845262 2.400313 0.976327 0.000000 1.838740 2.473356 2.379257 4.196844 4.308349 3.835507 3.745886 4.476151 3.813800 3.325500 3.731393 3.312027 4.181313 5.107179 5.050496 5.477464 3.162281 3.747643 3.016206 2.373617 2.846244 0.978777 1.543744 0.000000 3.932591 4.855757 3.753206 3.022937 3.297404 4.250841 3.841438 4.748904 2.539873 2.957559 3.330699 1.503610 2.799181 3.360663 4.095972 4.894352 4.233924 5.160502 3.948478 3.842046 3.917967 2.743579 3.100533 3.000507 0.000000 3.371768 4.246960 3.394145 3.461280 3.472419 3.740721 3.898611 4.788541 2.911036 2.988835 3.484133 1.985643 3.166148 3.912275 4.554368 5.255672 3.574998 4.445121 3.603195 3.385612 3.433461 1.758844 2.192837 2.121905 0.988791 0.000000 3.932802 4.803202 3.542008 3.192538 2.371384 5.162467 3.274970 4.105144 3.012416 3.499150 2.590168 2.040954 1.821860 2.411664 3.908925 4.777313 5.053371 5.953893 4.490810 4.217119 4.597024 3.145397 3.719655 3.239691 0.979705 1.562098 0.000000 3.560989 4.203298 2.780356 2.012831 4.369354 6.676089 1.758761 2.343830 2.917481 3.232132 2.224353 3.108496 3.531324 3.785764 0.985961 1.556158 6.333668 7.144870 4.082898 3.740336 4.864701 5.138012 5.501226 4.527591 3.912658 4.249596 3.570221 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2866,.0988,2.1071;.353,.1262,3.0694;-.6735,.1237,1.8926;-.8191,1.6629,-1.1951;-2.648,-2.8327,-.0781;3.9638,-.2409,-1.2737;-2.3307,.1686,1.2659;-3.0285,.1881,1.9334;.0547,1.2678,-1.538;.7678,1.448,-.8155;-2.5085,-.6227,.7097;-.0641,.2374,-1.5739;-2.6377,-1.9461,-.4632;-3.4107,-1.9082,-1.0425;-2.1818,2.1624,-.5952;-2.0672,3.0228,-.1712;3.7583,-.2008,-.3303;4.6132,-.2098,.1198;1.7574,1.6306,.3328;1.289,1.1582,1.0555;2.5236,1.0599,.1147;1.5774,-1.8102,.5023;2.3837,-1.3337,.2263;1.1504,-1.2096,1.1465;-.1526,-1.2635,-1.5557;.4777,-1.5267,-.8408;-1.0369,-1.5221,-1.2227;-2.3194,1.5189,.1391; 0.9336078 0.5552413 0.4989033 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= 312 RedAO= T EigKep= 1.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772428293667 -688.772428294 1 6.863605354921e+02 -2.856469562612e+03 8.602092331449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT2102.100S Tue Aug 1 13:03:31 2023 -19.17057 -19.15109 -19.14725 -19.13878 -19.13659 -19.13319 -19.12830 -19.12638 -19.11765 -1.07579 -1.04155 -1.03638 -1.03096 -1.02474 -1.01760 -1.01484 -1.00857 -0.99956 -0.57035 -0.56538 -0.55197 -0.55134 -0.54910 -0.54437 -0.54131 -0.53865 -0.53415 -0.52671 -0.45435 -0.43981 -0.43747 -0.41787 -0.40909 -0.40446 -0.39514 -0.39267 -0.37687 -0.34459 -0.34204 -0.33866 -0.33714 -0.33311 -0.33097 -0.33029 -0.31872 0.00049 0.02390 0.04071 0.05077 0.06679 0.08014 0.08777 0.09737 0.10511 0.11114 0.11766 0.12909 0.13251 0.14074 0.14270 0.14645 0.14980 0.15679 0.16195 0.16714 0.17999 0.18330 0.18983 0.19591 0.20865 0.21426 0.21466 0.21991 0.22625 0.23182 0.23358 0.24247 0.24983 0.25776 0.26174 0.26465 0.27048 0.27966 0.28088 0.28611 0.29567 0.29883 0.30280 0.31181 0.31408 0.32648 0.34878 0.36978 0.39889 0.42250 0.42953 0.43844 0.43907 0.46571 0.48306 0.49626 0.50113 0.52112 0.52505 0.52869 0.53798 0.54777 0.55906 0.56562 0.58748 0.59131 0.59969 0.61405 0.62789 0.63560 0.66007 0.67625 0.68024 0.69358 0.92042 0.92872 0.94467 0.94565 0.95832 0.97555 0.97816 0.99001 0.99555 1.00147 1.03085 1.04202 1.05035 1.05290 1.05587 1.06390 1.06552 1.07548 1.08076 1.09044 1.09418 1.09748 1.10162 1.11410 1.12163 1.13754 1.16950 1.18338 1.20519 1.22230 1.25589 1.26156 1.26584 1.27283 1.28437 1.30440 1.31027 1.31458 1.32914 1.35672 1.36497 1.37211 1.39453 1.40544 1.43368 1.43869 1.46277 1.47382 1.48482 1.50320 1.52593 1.54761 1.55407 1.58106 1.58370 1.58682 1.59201 1.61332 1.62755 1.64572 1.65459 1.66738 1.67848 1.69388 1.71150 1.72250 1.74600 1.75804 1.77956 1.80714 1.83235 1.84319 1.87328 1.97147 1.97220 2.00756 2.03456 2.05815 2.09252 2.10379 2.15665 2.20387 2.22350 2.24529 2.27119 2.28457 2.29659 2.33814 2.36043 2.37425 2.40470 2.45192 2.46537 2.53555 2.56113 2.56542 2.57470 2.59489 2.60302 2.63347 2.68814 2.70132 2.71909 2.73875 2.75068 2.76194 2.78145 2.79363 2.84040 2.85485 2.90574 2.92186 3.07700 3.08638 3.09058 3.10041 3.10674 3.10757 3.10865 3.12555 3.12912 3.13788 3.14404 3.14666 3.15685 3.18020 3.18479 3.19718 3.27537 3.29218 3.29812 3.30486 3.30761 3.31473 3.31970 3.32710 3.33369 3.35580 3.50141 3.66545 3.67105 3.68130 3.68916 3.71674 3.72271 3.73242 3.74803 3.86139 3.88651 3.89295 3.89618 3.91286 3.91524 3.92342 3.93154 3.94992 3.95362 4.96924 4.98233 4.99278 4.99739 5.01014 5.01926 5.03926 5.05052 5.18054 5.36869 5.38545 5.39297 5.41668 5.43511 5.45414 5.47987 5.49563 5.59957 5.60297 5.64396 5.65534 5.65827 5.67921 5.72800 5.73774 5.75710 5.78348 49.85711 49.86152 49.86737 49.90339 49.90825 49.92232 49.92597 49.94031 49.98447 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 28 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 H -0.743748 0.357430 0.390784 0.506876 0.330580 0.325834 -0.712587 0.345879 -0.664815 0.494317 0.420833 0.462149 -0.650266 0.330602 -0.722450 0.326627 -0.668429 0.342834 -0.748971 0.383166 0.413305 -0.744130 0.390776 0.375060 -0.782826 0.408679 0.422607 0.409885 1.00000 -3.5113 -1.1394 4.4030 5.7458 0.3033 -53.7582 -48.6711 10.8820 -10.4828 4.0816 34.3453 -19.7162 -14.6291 10.8820 -10.4828 4.0816 67.8873 2.0858 60.2077 -74.9310 -54.3112 -5.3805 -5.8199 1.1292 1.3364 -12.7052 -494.9472 -632.6314 -417.3856 127.0416 -114.3956 66.2276 16.3848 -37.2942 10.2144 -307.5605 -238.4741 -246.3110 62.6717 -18.1829 15.0094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF80 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7724283 RMSD=2.969e-09 Dipole=-1.2990774,1.3201565,-1.2960413 Quadrupole=-12.2686129,10.2247686,2.0438443,-0.2284888,-5.75535,-21.5687226 PG=C01 [X(H19O9)] 0 -2.1015866675 0.310381777 -0.0410056644 0 -3.0466437383 0.4898942122 -0.1167762434 0 -1.638339814 1.072218801 -0.457409725 0 1.372685569 1.2624443689 1.2223655042 0 0.7945400711 0.7677419346 -3.69941706 0 0.1741769959 -3.6959850955 1.9177608776 0 -0.5916468952 2.3293985173 -1.1392830523 0 -1.0484079355 3.07291078 -1.5533220327 0 1.4704169643 0.2572544619 1.3535808158 0 0.5832724596 -0.0789129901 1.7571357244 0 -0.0065014887 1.9496996851 -1.8324687688 0 1.5389110499 -0.1730490115 0.4115832168 0 1.1610274674 1.1188845172 -2.8767413298 0 1.9257840768 1.6479392623 -3.1408798232 0 1.1577633059 2.7860582531 0.9081751394 0 0.7168167285 3.2229513469 1.6483388845 0 -0.6800762969 -3.2882300165 1.7232977565 0 -1.3423305944 -3.9005088975 2.0699129776 0 -0.7881409336 -0.5460845012 2.239121511 0 -1.3583690423 -0.229332803 1.5046880211 0 -0.7815445364 -1.5218776218 2.1493615516 0 -0.8961580256 -2.0966131015 -0.840498431 0 -0.8467068629 -2.589768104 0.0006721368 0 -1.4041032547 -1.2900096456 -0.6182657083 0 1.548231264 -0.8538940562 -0.9290161891 0 0.6913784679 -1.3470280471 -0.9471815634 0 1.4642384159 -0.1725840101 -1.6280042097 0 0.4883602183 2.7437964557 0.1855178731 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1016,.3104,-.041;-3.0466,.4899,-.1168;-1.6383,1.0722,-.4574;1.3727,1.2624,1.2224;.7945,.7677,-3.6994;.1742,-3.696,1.9178;-.5916,2.3294,-1.1393;-1.0484,3.0729,-1.5533;1.4704,.2573,1.3536;.5833,-.0789,1.7571;-.0065,1.9497,-1.8325;1.5389,-.173,.4116;1.161,1.1189,-2.8767;1.9258,1.6479,-3.1409;1.1578,2.7861,.9082;.7168,3.223,1.6483;-.6801,-3.2882,1.7233;-1.3423,-3.9005,2.0699;-.7881,-.5461,2.2391;-1.3584,-.2293,1.5047;-.7815,-1.5219,2.1494;-.8962,-2.0966,-.8405;-.8467,-2.5898,.0007;-1.4041,-1.29,-.6183;1.5482,-.8539,-.929;.6914,-1.347,-.9472;1.4642,-.1726,-1.628;.4884,2.7438,.1855; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF80 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 621.1424984910 28 28 28 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) -0.0266587408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964935 0.000000 0.984066 1.561555 0.000000 3.817473 4.681945 3.453130 0.000000 4.688358 5.259963 4.064754 4.980254 0.000000 5.006680 5.659913 5.626937 5.148400 7.201555 0.000000 2.750011 3.233621 1.772292 3.251827 3.303721 6.799798 0.000000 3.320821 3.567714 2.356228 4.104135 3.649107 7.704614 0.965852 0.000000 3.834958 4.756039 3.688932 1.018418 5.123494 4.198409 3.841908 4.766811 0.000000 3.254740 4.124485 3.341388 1.645719 5.525887 3.643675 3.945839 4.853401 1.030966 0.000000 3.207193 3.783794 2.307305 3.421475 2.350359 6.780164 0.983399 1.557272 3.898278 4.165137 0.000000 3.700239 4.663257 3.521472 1.656997 4.282464 4.067204 3.634103 4.592529 1.037888 1.653063 3.454002 0.000000 4.397695 5.071246 3.700243 4.107077 0.966649 6.866156 2.748813 3.232841 4.328251 4.820927 1.773100 3.553163 0.000000 5.255283 5.933912 4.498382 4.415024 1.538319 7.564093 3.287588 3.660151 4.726684 5.364225 2.353025 4.010694 0.966706 0.000000 4.201581 4.898973 3.552501 1.570448 5.043356 6.633520 2.731494 3.317898 2.586694 3.042833 3.092917 3.024598 4.135828 4.275514 0.000000 4.390939 4.974823 3.821857 2.110736 5.884946 6.945411 3.206454 3.659121 3.074110 3.306354 3.776292 3.706511 5.010067 5.184485 0.965998 0.000000 4.252466 4.822939 4.968628 5.017310 6.930457 0.966348 6.305548 7.164916 4.163144 3.449190 6.366560 4.043371 6.631190 7.403817 6.398364 6.659761 0.000000 4.771168 5.192488 5.585965 5.894551 7.722950 1.537783 7.047993 7.864020 5.070668 4.290731 7.158070 4.994554 7.478670 8.283611 7.232585 7.427079 0.966234 0.000000 2.767247 3.424083 3.257764 2.995620 6.284685 3.309260 4.440792 5.248571 2.555508 1.526871 4.839189 2.982318 5.722188 6.412764 4.081806 4.101165 2.792331 3.404104 0.000000 1.798008 2.448817 2.371128 3.124702 5.719431 3.812742 3.758398 4.511354 2.874305 1.963753 4.208604 3.097140 5.230867 5.990919 3.972321 4.030546 3.140816 3.714468 0.982285 0.000000 3.146012 3.783290 3.776068 3.640395 6.475694 2.386166 5.067896 5.907043 2.978239 2.024528 5.339243 3.197456 6.000743 6.735282 4.884646 5.000951 1.819843 2.445134 0.979935 1.555314 0.000000 2.808179 3.440695 3.277055 4.548222 4.385933 3.363273 4.446524 5.220658 3.994415 3.606596 4.260064 3.346247 4.326398 5.222718 5.578255 6.090465 2.835435 3.453057 3.449618 3.033195 3.046756 0.000000 3.160274 3.786534 3.774476 4.610616 5.259014 2.437447 5.055962 5.875501 3.912156 3.381479 4.967204 3.420607 5.105351 5.959381 5.808698 6.240763 1.866294 2.499088 3.031621 2.845262 2.400313 0.976327 0.000000 1.838740 2.473356 2.379257 4.196844 4.308349 3.835507 3.745886 4.476151 3.813800 3.325500 3.731393 3.312027 4.181313 5.107179 5.050496 5.477464 3.162281 3.747643 3.016206 2.373617 2.846244 0.978777 1.543744 0.000000 3.932591 4.855757 3.753206 3.022937 3.297404 4.250841 3.841438 4.748904 2.539873 2.957559 3.330699 1.503610 2.799181 3.360663 4.095972 4.894352 4.233924 5.160502 3.948478 3.842046 3.917967 2.743579 3.100533 3.000507 0.000000 3.371768 4.246960 3.394145 3.461280 3.472419 3.740721 3.898611 4.788541 2.911036 2.988835 3.484133 1.985643 3.166148 3.912275 4.554368 5.255672 3.574998 4.445121 3.603195 3.385612 3.433461 1.758844 2.192837 2.121905 0.988791 0.000000 3.932802 4.803202 3.542008 3.192538 2.371384 5.162467 3.274970 4.105144 3.012416 3.499150 2.590168 2.040954 1.821860 2.411664 3.908925 4.777313 5.053371 5.953893 4.490810 4.217119 4.597024 3.145397 3.719655 3.239691 0.979705 1.562098 0.000000 3.560989 4.203298 2.780356 2.012831 4.369354 6.676089 1.758761 2.343830 2.917481 3.232132 2.224353 3.108496 3.531324 3.785764 0.985961 1.556158 6.333668 7.144870 4.082898 3.740336 4.864701 5.138012 5.501226 4.527591 3.912658 4.249596 3.570221 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2866,.0988,2.1071;.353,.1262,3.0694;-.6735,.1237,1.8926;-.8191,1.6629,-1.1951;-2.648,-2.8327,-.0781;3.9638,-.2409,-1.2737;-2.3307,.1686,1.2659;-3.0285,.1881,1.9334;.0547,1.2678,-1.538;.7678,1.448,-.8155;-2.5085,-.6227,.7097;-.0641,.2374,-1.5739;-2.6377,-1.9461,-.4632;-3.4107,-1.9082,-1.0425;-2.1818,2.1624,-.5952;-2.0672,3.0228,-.1712;3.7583,-.2008,-.3303;4.6132,-.2098,.1198;1.7574,1.6306,.3328;1.289,1.1582,1.0555;2.5236,1.0599,.1147;1.5774,-1.8102,.5023;2.3837,-1.3337,.2263;1.1504,-1.2096,1.1465;-.1526,-1.2635,-1.5557;.4777,-1.5267,-.8408;-1.0369,-1.5221,-1.2227;-2.3194,1.5189,.1391; 0.9336078 0.5552413 0.4989033 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= 522 RedAO= T EigKep= 9.27D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.779853693042 -688.796431088870 -0.016577395828 -688.796491402847 -0.000060313977 -688.796502748739 -0.000011345892 -688.796508259890 -0.000005511151 -688.796508307690 -0.000000047800 -688.796508328374 -0.000000020684 -688.796508328473 -0.000000000099 -688.796508328520 -0.000000000047 -688.796508329 9 6.863024425656e+02 -2.856598712635e+03 8.603723960593e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT2545.400S Tue Aug 1 13:08:50 2023 -19.17010 -19.15078 -19.14696 -19.13858 -19.13643 -19.13303 -19.12824 -19.12624 -19.11761 -1.07481 -1.04081 -1.03560 -1.03016 -1.02391 -1.01665 -1.01393 -1.00766 -0.99857 -0.56931 -0.56443 -0.55106 -0.55044 -0.54819 -0.54351 -0.54031 -0.53779 -0.53318 -0.52575 -0.45442 -0.43976 -0.43747 -0.41797 -0.40917 -0.40455 -0.39536 -0.39271 -0.37702 -0.34489 -0.34244 -0.33895 -0.33741 -0.33337 -0.33125 -0.33046 -0.31903 -0.00066 0.02259 0.03907 0.04908 0.06509 0.07868 0.08631 0.09590 0.10353 0.10997 0.11624 0.12801 0.13131 0.13945 0.14147 0.14498 0.14819 0.15434 0.15987 0.16498 0.17804 0.18067 0.18794 0.19198 0.20495 0.21106 0.21184 0.21555 0.22202 0.22865 0.23177 0.23893 0.24588 0.25300 0.25767 0.26233 0.26706 0.27579 0.27862 0.28396 0.28997 0.29449 0.29853 0.30295 0.30948 0.31814 0.33454 0.36039 0.37759 0.40838 0.41306 0.41549 0.42973 0.45037 0.46675 0.47731 0.48460 0.49051 0.49718 0.50288 0.50597 0.51701 0.52823 0.53258 0.53842 0.54363 0.55699 0.56010 0.56907 0.57473 0.58250 0.60396 0.60851 0.61412 0.62938 0.63442 0.64026 0.64731 0.65693 0.66848 0.67554 0.68378 0.70779 0.71441 0.72634 0.74505 0.74931 0.76385 0.76594 0.78028 0.78775 0.79472 0.80483 0.82507 0.83236 0.85059 0.85406 0.86214 0.87728 0.88375 0.88461 0.88740 0.90781 0.91421 0.91806 0.92287 0.92789 0.93495 0.93788 0.94146 0.94986 0.96248 0.97325 0.97807 0.99050 0.99544 1.00084 1.00775 1.01874 1.02519 1.03044 1.04589 1.05095 1.05274 1.06006 1.06790 1.07098 1.08474 1.08798 1.09713 1.10408 1.11727 1.12585 1.13118 1.13818 1.14807 1.15674 1.15750 1.16274 1.17497 1.18516 1.20078 1.20620 1.22377 1.23961 1.24629 1.25234 1.26032 1.26110 1.27063 1.28400 1.29896 1.31287 1.32398 1.33541 1.35525 1.36183 1.37447 1.39467 1.40186 1.41264 1.42626 1.43184 1.44467 1.46004 1.47654 1.48635 1.50491 1.51002 1.52006 1.53466 1.54515 1.55220 1.55386 1.55808 1.57669 1.59253 1.59540 1.60866 1.62692 1.64636 1.65124 1.68025 1.71014 1.71555 1.74750 1.75360 1.77671 1.78775 1.80291 1.81567 1.83361 1.87925 1.89208 1.90181 1.95121 1.98763 2.02302 2.02898 2.04892 2.06107 2.10402 2.13293 2.20362 2.23520 2.27231 2.27791 2.30077 2.32323 2.33933 2.36343 2.38672 2.70456 2.71533 2.72419 2.74034 2.75266 2.76021 2.76926 2.79112 2.79883 2.82006 2.82230 2.83237 2.85895 2.86854 2.91257 2.91865 2.97205 2.97588 3.03747 3.09236 3.10705 3.12578 3.14035 3.15327 3.16625 3.17577 3.21483 3.23460 3.24705 3.25924 3.26769 3.29830 3.30379 3.32136 3.32627 3.34031 3.34538 3.35374 3.36169 3.36643 3.37447 3.39199 3.40019 3.40484 3.42038 3.42802 3.43532 3.45196 3.46259 3.47076 3.48464 3.49601 3.50313 3.51166 3.51381 3.53141 3.53740 3.55571 3.57224 3.57947 3.59671 3.61684 3.62347 3.63086 3.71651 3.72199 3.80635 3.83584 3.88580 3.89096 3.94966 3.96531 3.97729 3.98188 3.99116 4.01394 4.02275 4.02935 4.04217 4.05793 4.06767 4.10346 4.11532 4.13312 4.15751 4.17652 4.18468 4.21014 4.21899 4.23320 4.24318 4.25147 4.25588 4.27303 4.32777 4.33438 4.35400 4.37936 4.38918 4.41287 4.43870 4.44320 4.55874 4.56420 4.62755 4.63901 4.65441 4.66144 4.68029 4.74201 4.75136 4.75408 4.80342 4.80533 4.82717 4.84741 4.85560 4.89936 4.91647 4.91705 4.93752 5.03448 5.03744 5.06468 5.09212 5.11022 5.12329 5.14987 5.16837 5.17952 5.18736 5.18964 5.19690 5.21560 5.21870 5.22290 5.22503 5.27098 5.28288 5.29839 5.30566 5.31836 5.32686 5.33247 5.33776 5.34416 5.35230 5.37185 5.39328 5.40011 5.40626 5.42835 5.43859 5.44772 5.45131 5.46230 5.46254 5.47469 5.48061 5.49448 5.51299 5.53198 5.54407 5.56401 5.56449 5.56671 5.56898 5.57463 5.57905 5.58089 5.59750 5.60267 5.61391 5.62072 5.62809 5.66019 5.67295 5.68763 5.70439 5.71956 5.72843 5.73794 5.74124 5.76886 5.78654 5.82601 5.84760 5.87392 5.92424 5.93272 5.95685 5.99457 6.73649 6.76727 6.93933 6.94672 6.95683 6.96576 6.97970 6.98594 6.99394 7.00064 7.00770 7.01219 7.02148 7.03026 7.07412 7.08695 7.10013 7.11941 7.15824 14.36413 14.37445 14.37628 14.38085 14.39399 14.39755 14.40452 14.40609 14.41301 14.41479 14.41634 14.42262 14.42692 14.43095 14.43646 14.43751 14.43960 14.44932 14.45379 14.46320 14.46514 14.46802 14.47590 14.48008 14.49310 14.51315 14.52610 14.64683 14.66127 14.66744 14.68226 14.68514 14.69182 14.69351 14.70799 14.85145 14.87918 15.04486 15.05037 15.05431 15.05672 15.05883 15.06574 15.07139 15.08640 49.97766 49.98557 50.00058 50.02401 50.03158 50.04541 50.06697 50.07685 50.09724 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 28 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 H -0.734266 0.305824 0.443044 0.597884 0.291430 0.286321 -0.758414 0.303823 -0.858672 0.623314 0.488201 0.604090 -0.601379 0.291851 -0.818956 0.298642 -0.589876 0.293111 -0.867644 0.425443 0.446532 -0.830500 0.418903 0.412930 -0.936058 0.486381 0.473616 0.504426 1.00000 -3.4609 -1.0679 4.1268 5.4908 -0.1928 -52.9581 -48.0580 10.6152 -10.1359 3.8669 33.5435 -19.2218 -14.3217 10.6152 -10.1359 3.8669 66.5866 2.2787 57.9887 -73.0667 -52.8501 -5.8827 -5.9397 1.4336 0.8766 -12.1957 -507.8324 -626.0383 -413.0784 123.9979 -109.6237 64.4399 14.3542 -36.8009 10.0122 -306.3912 -237.9325 -243.9263 60.9001 -16.8347 14.0932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF80 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7965083 RMSD=4.401e-09 Dipole=-1.1997424,1.2929362,-1.2472262 Quadrupole=-11.9669986,9.9495489,2.0174497,-0.1168279,-5.5812365,-21.0431447 PG=C01 [X(H19O9)] 0 -2.1015866675 0.310381777 -0.0410056644 0 -3.0466437383 0.4898942122 -0.1167762434 0 -1.638339814 1.072218801 -0.457409725 0 1.372685569 1.2624443689 1.2223655042 0 0.7945400711 0.7677419346 -3.69941706 0 0.1741769959 -3.6959850955 1.9177608776 0 -0.5916468952 2.3293985173 -1.1392830523 0 -1.0484079355 3.07291078 -1.5533220327 0 1.4704169643 0.2572544619 1.3535808158 0 0.5832724596 -0.0789129901 1.7571357244 0 -0.0065014887 1.9496996851 -1.8324687688 0 1.5389110499 -0.1730490115 0.4115832168 0 1.1610274674 1.1188845172 -2.8767413298 0 1.9257840768 1.6479392623 -3.1408798232 0 1.1577633059 2.7860582531 0.9081751394 0 0.7168167285 3.2229513469 1.6483388845 0 -0.6800762969 -3.2882300165 1.7232977565 0 -1.3423305944 -3.9005088975 2.0699129776 0 -0.7881409336 -0.5460845012 2.239121511 0 -1.3583690423 -0.229332803 1.5046880211 0 -0.7815445364 -1.5218776218 2.1493615516 0 -0.8961580256 -2.0966131015 -0.840498431 0 -0.8467068629 -2.589768104 0.0006721368 0 -1.4041032547 -1.2900096456 -0.6182657083 0 1.548231264 -0.8538940562 -0.9290161891 0 0.6913784679 -1.3470280471 -0.9471815634 0 1.4642384159 -0.1725840101 -1.6280042097 0 0.4883602183 2.7437964557 0.1855178731