Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization basicity/ CONF107 gas 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 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:-2.4556,-1.3286,.2963;-1.8592,-1.2379,1.0611;-2.947,-2.1443,.4124;1.4733,1.2408,1.0828;1.9071,-2.0926,-1.9673;1.5879,-2.1713,.2295;-2.1578,3.5505,-1.5951;-1.948,4.2332,-2.2375;.4986,1.4884,1.1025;.0477,.7529,1.5753;-2.6572,3.98,-.8963;.0717,1.6179,-.0047;1.2167,-2.2755,-1.3266;.4323,-1.7665,-1.6029;2.8948,.5293,1.0142;3.6218,.8207,1.5684;1.769,-2.03,1.2022;2.1374,-2.8515,1.5381;-.4404,-.8573,2.1574;-.5601,-.9356,3.1077;.3471,-1.4018,1.9108;-1.0683,-.7394,-1.817;-1.5501,-.8731,-2.6382;-1.6696,-1.0233,-1.0714;-.3263,1.7165,-1.1264;-1.0153,2.4156,-1.2728;-.6428,.8466,-1.4809;2.7669,-.4229,1.1646; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228751/Gau-29800.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228751/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF107 gas 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 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 14 15 15 17 17 17 19 19 22 22 22 25 25 2 3 24 19 9 15 13 13 17 8 11 26 10 12 19 25 14 22 16 28 18 21 28 20 21 23 24 27 26 27 0.974 0.9594 1.6068 1.8329 1.0059 1.591 0.9595 1.6031 0.9995 0.9607 0.9603 1.6423 0.9838 1.1937 1.7804 1.1943 0.975 1.831 0.9595 0.9725 0.9609 1.7084 1.892 0.9611 0.9886 0.9614 0.999 1.6761 0.9924 0.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 8 8 11 4 4 10 9 5 5 6 4 4 16 6 6 6 18 18 21 2 2 2 10 10 20 14 14 14 23 23 24 12 12 26 15 1 1 1 2 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 28 3 24 24 19 11 26 26 10 12 12 19 6 14 14 16 28 28 18 21 28 21 28 28 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 17 107.3258 110.5639 121.0034 164.3315 106.4006 118.0573 121.8773 105.6349 110.7993 111.2842 163.5193 117.9769 106.8703 115.3 121.0868 108.2826 107.9163 106.7894 107.744 101.3195 119.2411 122.067 97.7494 101.7966 118.5609 110.6785 115.5343 101.4318 107.5174 115.6337 104.2735 107.4127 107.2335 115.4752 105.7857 115.3437 111.6999 110.1111 154.7073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 9 13 17 1 7 22 9 13 9 13 17 1 7 22 4 6 12 14 21 24 26 27 4 6 12 14 21 24 26 27 15 17 25 22 19 22 25 25 15 17 25 22 19 22 25 25 13 1 1 4 4 4 3 17 13 1 1 4 4 4 3 17 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.1425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2332 179.8333 172.4418 167.3101 169.6498 180.2179 170.0103 186.1935 183.6942 182.1434 186.3153 173.3579 180.4564 176.8337 183.4277 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 3 24 2 2 2 3 3 3 1 1 1 8 8 11 11 10 10 12 12 4 4 10 10 5 5 5 14 14 14 4 12 9 9 9 5 5 5 6 6 6 4 16 6 6 6 18 18 18 28 28 28 6 18 21 14 14 23 23 24 24 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 10 10 10 13 13 13 13 13 13 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 2 2 22 22 22 22 22 22 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 17 17 17 17 17 17 10 10 19 19 19 22 22 22 22 22 22 28 28 19 19 19 19 19 19 19 19 19 28 28 28 25 25 25 25 25 25 19 19 14 23 27 14 23 27 10 20 21 12 27 12 27 16 28 16 28 26 27 26 27 18 21 28 18 21 28 19 19 2 20 21 23 24 27 23 24 27 17 17 2 10 20 2 10 20 2 10 20 15 15 15 12 26 12 26 12 26 146.09 12.1962 49.7188 175.0008 -61.0129 -76.1359 49.1461 173.1324 40.3463 168.3016 -66.8262 120.7241 -111.2535 -15.0512 112.9712 -104.5172 19.1606 138.6384 -97.6838 -145.2525 87.637 98.1499 -28.9607 -87.0414 143.4371 42.5224 146.3729 16.8513 -84.0634 -40.0658 80.2494 -95.4802 134.65 18.742 63.7841 -178.7645 -68.3014 -164.3462 -46.8947 63.5683 22.1073 154.8193 22.8799 -80.7816 159.1974 -100.306 156.0325 36.0115 125.7459 22.0844 -97.9366 66.6967 -175.0722 -43.236 -57.7928 174.4008 170.5178 42.7115 51.365 -76.4414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 604.6948321675 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= 2.88D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 34 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00072 0.00100 0.00170 0.00226 0.00306 0.00345 0.00417 0.00466 0.00560 0.00612 0.00710 0.00781 0.00875 0.01101 0.01145 0.01229 0.01569 0.01755 0.01979 0.02299 0.02737 0.02826 0.02974 0.03360 0.03741 0.03903 0.04421 0.04578 0.04650 0.05025 0.05333 0.05682 0.05771 0.06069 0.06526 0.06860 0.06966 0.07386 0.07547 0.07879 0.07922 0.08359 0.08466 0.08707 0.09282 0.10390 0.10487 0.10955 0.11419 0.11858 0.12358 0.12756 0.14126 0.14911 0.15500 0.16067 0.17108 0.18924 0.25302 0.43329 0.45036 0.46412 0.47006 0.47917 0.48203 0.48807 0.50597 0.51293 0.52506 0.55192 0.55253 0.55335 0.55398 0.55511 0.55590 0.55604 0.65903 -4.46411389e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 1.84180 1.81763 3.18498 3.52292 1.90166 3.01181 1.81803 3.12645 1.88051 1.82054 1.81989 3.21721 1.86865 2.13837 3.29968 2.41678 1.84736 3.45629 1.81785 1.84417 1.82143 3.30710 3.55005 1.82251 1.86877 1.82135 1.87258 3.31070 1.86173 1.85955 1.88393 2.04457 2.23675 2.82971 1.86277 2.14724 2.23174 1.84911 1.96069 1.95627 2.86325 2.15016 1.87576 2.15105 2.25265 1.94977 1.90406 1.86586 1.87040 1.76221 2.08445 2.14781 1.69523 1.73753 2.05022 1.94507 2.04725 1.79261 1.87437 2.05151 1.84109 1.73400 1.87390 2.09400 1.84574 2.06565 2.00442 1.92670 2.63152 2.96876 3.06349 3.14798 2.97359 2.88240 2.88383 3.18311 2.89743 3.30078 3.25655 3.17109 3.24570 2.98833 3.14022 3.10175 3.19550 3.08797 0.40700 0.69052 2.93782 -1.07929 -1.88641 0.36089 2.62697 0.52462 2.75359 -1.35694 1.97033 -1.92607 -0.82858 1.55821 -2.03079 0.38500 2.18428 -1.68312 -2.30812 1.63778 1.90357 -0.43371 -1.36404 2.65068 0.91519 2.37048 0.10201 -1.63347 -0.55808 1.58619 -1.85098 2.20125 0.15106 0.94012 3.03200 -1.36461 -2.71560 -0.62372 1.26286 0.32455 2.92228 0.47414 -1.29016 2.85550 -1.66228 2.85661 0.71909 2.25588 0.49158 -1.64595 1.10878 -3.10344 -0.79537 -1.03547 2.87934 2.98354 0.61517 0.83989 -1.52848 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00007 0.00028 0.00002 -0.00024 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00008 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00014 -0.00025 -0.00003 -0.00002 -0.00002 -0.00003 -0.00026 -0.00001 0.00001 0.00002 -0.00008 -0.00000 -0.00003 0.00001 0.00012 -0.00009 -0.00003 -0.00004 -0.00007 0.00007 0.00016 -0.00004 -0.00016 0.00006 0.00016 0.00006 0.00012 0.00003 0.00009 -0.00009 -0.00004 -0.00009 0.00012 0.00009 -0.00010 -0.00004 -0.00012 0.00001 0.00010 -0.00011 0.00017 0.00006 -0.00026 0.00006 0.00001 0.00008 -0.00006 0.00005 0.00008 0.00003 0.00004 -0.00006 0.00020 0.00018 -0.00018 0.00019 0.00024 0.00003 0.00028 -0.00001 0.00019 0.00008 0.00012 0.00019 -0.00137 -0.00126 0.00058 0.00068 0.00038 0.00074 0.00083 0.00053 0.00109 0.00119 0.00120 -0.00109 -0.00114 -0.00130 -0.00134 -0.00034 0.00008 -0.00021 0.00021 -0.00031 -0.00041 -0.00011 -0.00021 0.00002 0.00001 0.00008 0.00013 0.00012 0.00019 -0.00019 -0.00030 0.00037 0.00017 0.00026 -0.00031 -0.00025 -0.00017 -0.00035 -0.00028 -0.00021 -0.00034 0.00006 -0.00008 -0.00021 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1.86595 1.87043 1.76232 2.08433 2.14778 1.69519 1.73772 2.05033 1.94495 2.04716 1.79251 1.87435 2.05165 1.84104 1.73418 1.87391 2.09369 1.84578 2.06567 2.00438 1.92665 2.63158 2.96870 3.06335 3.14792 2.97364 2.88258 2.88405 3.18317 2.89769 3.30085 3.25664 3.17132 3.24562 2.98865 3.14018 3.10184 3.19552 3.08634 0.40580 0.69108 2.93851 -1.07896 -1.88525 0.36218 2.62790 0.52565 2.75471 -1.35586 1.96934 -1.92715 -0.82969 1.55700 -2.03121 0.38499 2.18401 -1.68298 -2.30835 1.63762 1.90360 -0.43361 -1.36411 2.65069 0.91524 2.37067 0.10229 -1.63317 -0.55825 1.58585 -1.85080 2.20120 0.15116 0.93982 3.03178 -1.36473 -2.71601 -0.62405 1.26262 0.32429 2.92236 0.47406 -1.29047 2.85538 -1.66250 2.85616 0.71883 2.25592 0.49139 -1.64594 1.10931 -3.10272 -0.79489 -1.03563 2.87924 2.98320 0.61489 0.83977 -1.52855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001389 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.230699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 14 15 15 17 17 17 19 19 22 22 22 25 25 2 3 24 19 9 15 13 13 17 8 11 26 10 12 19 25 14 22 16 28 18 21 28 20 21 23 24 27 26 27 0.9746 0.9618 1.6854 1.8642 1.0063 1.5938 0.9621 1.6544 0.9951 0.9634 0.963 1.7025 0.9888 1.1316 1.7461 1.2789 0.9776 1.829 0.962 0.9759 0.9639 1.75 1.8786 0.9644 0.9889 0.9638 0.9909 1.7519 0.9852 0.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 8 8 11 4 4 10 9 5 5 6 4 4 16 6 6 6 18 18 21 2 2 2 10 10 20 14 14 14 23 23 24 12 12 26 15 1 1 1 2 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 28 3 24 24 19 11 26 26 10 12 12 19 6 14 14 16 28 28 18 21 28 21 28 28 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 17 107.9411 117.1451 128.1562 162.1305 106.7289 123.0278 127.869 105.9464 112.3394 112.0858 164.0519 123.1954 107.4729 123.2461 129.0672 111.7137 109.0946 106.9061 107.1661 100.9671 119.4303 123.0607 97.1293 99.5531 117.4689 111.4444 117.299 102.7087 107.3935 117.5429 105.4866 99.3509 107.3664 119.9772 105.7529 118.3533 114.845 110.3917 150.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 9 13 17 1 7 22 9 13 9 13 17 1 7 4 6 12 14 21 24 26 27 4 6 12 14 21 24 26 15 17 25 22 19 22 25 25 15 17 25 22 19 22 25 13 1 1 4 4 4 3 17 13 1 1 4 4 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.5248 180.3657 170.3739 165.1496 165.2312 182.379 166.0104 189.121 186.5866 181.69 185.9648 171.2184 179.9215 177.7172 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 3 24 2 2 2 3 3 3 1 1 1 8 8 11 11 10 10 12 12 4 4 10 10 5 5 5 14 14 14 4 12 9 9 9 5 5 5 6 6 6 4 16 6 6 6 18 18 18 28 28 28 6 18 21 14 14 23 23 24 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 10 10 10 13 13 13 13 13 13 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 2 2 22 22 22 22 22 22 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 17 17 17 17 17 17 10 10 19 19 19 22 22 22 22 22 22 28 28 19 19 19 19 19 19 19 19 19 28 28 28 25 25 25 25 25 19 19 14 23 27 14 23 27 10 20 21 12 27 12 27 16 28 16 28 26 27 26 27 18 21 28 18 21 28 19 19 2 20 21 23 24 27 23 24 27 17 17 2 10 20 2 10 20 2 10 20 15 15 15 12 26 12 26 12 176.9274 23.3194 39.5638 168.3248 -61.8386 -108.0833 20.6778 150.5143 30.0583 157.7688 -77.7471 112.8914 -110.3556 -47.4741 89.2788 -116.3556 22.0588 125.1499 -96.4358 -132.2455 93.8378 109.0666 -24.85 -78.1537 151.8727 52.4367 135.8186 5.845 -93.591 -31.9756 90.8818 -106.0536 126.1224 8.6551 53.8648 173.7206 -78.1861 -155.5923 -35.7364 72.3568 18.5954 167.4345 27.166 -73.921 163.6078 -95.2413 163.6717 41.2005 129.2523 28.1654 -94.3058 63.5283 -177.814 -45.5714 -59.3282 164.9739 170.9444 35.2465 48.1224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241071312 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 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3.62210 3.72080 3.72352 3.74820 3.75735 3.76900 3.78010 3.78323 3.79427 3.80594 3.82374 4.80813 4.82960 4.83479 4.85336 4.86179 4.89313 4.89911 4.91204 4.97427 5.19701 5.22735 5.23927 5.24697 5.26952 5.31491 5.33648 5.38621 5.48024 5.51736 5.52962 5.54510 5.55806 5.56787 5.57210 5.57653 5.61625 5.86996 49.71351 49.73356 49.74641 49.76234 49.77112 49.78011 49.79169 49.80566 49.81075 1-A. -0.3792 -0.1438 1.1594 1.2283 -3.7177 -37.4961 -40.4875 -0.2551 5.3543 0.8701 23.5161 -10.2623 -13.2537 -0.2551 5.3543 0.8701 -104.2102 -9.8798 7.5397 7.6599 66.3516 2.3684 14.3791 -18.9348 5.9665 -11.4528 -430.9058 -573.6921 -370.2836 -229.1026 17.2359 127.3582 -58.5369 22.6270 21.0292 -320.5233 -274.1443 -211.6954 -0.0313 35.8803 -8.5002 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 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0.961964 0.000000 4.432273 3.765921 5.063342 3.275890 3.281227 0.995122 7.557598 8.200187 3.727527 3.290604 8.081009 4.174400 2.643723 3.256591 2.771540 3.446806 0.000000 5.033736 4.370275 5.544928 4.187419 3.698829 1.573894 8.505201 9.148895 4.666818 4.184688 9.026377 5.137159 3.132221 3.855249 3.500128 4.022446 0.963858 0.000000 2.807838 1.864247 3.388729 3.007877 4.954676 3.094057 6.377247 7.205600 2.710554 1.746114 6.608047 3.303504 4.087495 4.036748 3.731706 4.494095 2.710420 3.363967 0.000000 3.431010 2.462559 3.830114 3.583043 5.840127 3.827607 7.039478 7.882059 3.307198 2.350259 7.179025 4.052583 4.974016 4.975645 4.232809 4.863663 3.259557 3.750237 0.964430 0.000000 3.280826 2.408605 3.871178 2.983128 4.342947 2.254087 6.871708 7.643149 2.996708 2.187833 7.214059 3.582909 3.499606 3.666902 3.282030 4.036921 1.750044 2.376833 0.988912 1.574255 0.000000 2.655649 3.154529 3.390672 4.494852 3.292636 3.821437 4.645359 5.312368 4.091083 3.976520 5.196583 3.304971 2.794172 1.828990 5.286318 6.233855 4.554053 5.265911 4.219550 5.141195 4.278236 0.000000 3.204330 3.873920 3.762609 5.420422 3.754408 4.614560 4.881000 5.482892 5.002182 4.914714 5.421738 4.143326 3.397279 2.429904 6.190500 7.127990 5.405883 6.056271 5.118333 6.018620 5.184575 0.963816 0.000000 1.685420 2.299886 2.401847 4.557351 3.862794 3.847833 4.937418 5.718130 4.040363 3.707433 5.335454 3.424596 3.165609 2.301088 5.448807 6.410089 4.441150 5.121376 3.657398 4.513800 3.848077 0.990927 1.575125 0.000000 3.986027 4.045654 4.909906 2.932046 4.314929 4.504475 2.686753 3.299583 2.410211 2.931447 3.376790 1.278907 4.018620 3.423943 4.142093 4.948496 4.928582 5.867744 4.245758 5.073262 4.494890 2.716353 3.364268 3.099252 0.000000 4.460873 4.617174 5.320795 3.648353 5.223035 5.479293 1.702472 2.369478 3.014275 3.569814 2.416355 1.950107 4.956131 4.296128 4.956648 5.699939 5.879316 6.823443 4.943704 5.703024 5.315842 3.300417 3.772927 3.641896 0.985185 0.000000 3.393820 3.623977 4.291056 3.458148 3.836380 4.207369 3.167456 3.817864 2.959143 3.219212 3.823067 1.913497 3.484592 2.730532 4.531089 5.414926 4.767365 5.654079 4.175602 5.069620 4.374859 1.751950 2.384462 2.234704 0.984034 1.616941 0.000000 5.430298 4.754582 6.224857 2.154849 3.765715 2.287082 7.032467 7.539947 3.010686 3.032178 7.606962 3.617804 3.453014 4.000258 0.975891 1.578587 1.878608 2.536489 3.385722 3.883042 2.721743 5.159758 6.063920 5.248932 4.528636 5.423263 4.728163 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 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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= 3.01D-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 -1.49183125e-01 -5.65785643e-02 4.56146853e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 0.000331187 0.001498112 -0.001268949 0.001449512 0.000028551 0.003183163 -0.002626057 -0.002531336 0.000799348 -0.001233711 0.000621283 0.000273940 0.002509433 -0.000087145 -0.002895718 0.000416253 -0.001099987 0.000015318 0.001474345 -0.002324830 0.000098478 0.000235283 0.002563166 -0.002774269 0.001034925 -0.000058057 0.001399746 -0.000358115 -0.000202704 0.000666454 -0.002677094 0.001479078 0.002405071 0.000185790 0.000298600 0.000053036 -0.000488443 -0.000505722 0.001800831 -0.002466832 0.001418817 -0.001843855 -0.001455154 0.001462462 -0.001026922 0.003483350 0.001016987 0.001136280 0.000145740 0.003216792 0.000210361 0.001267077 -0.002574040 0.001300984 -0.001675013 0.002004680 -0.002688790 -0.000694008 -0.000609490 0.003167066 0.001530700 -0.001174846 0.000887199 0.002368410 -0.000036583 0.000532729 -0.001364075 -0.000630569 -0.002707697 -0.001037888 -0.000109261 -0.000861788 -0.000703672 0.000721621 -0.001896437 0.000427402 -0.000540868 -0.000258866 -0.000036037 0.000020411 -0.000458022 -0.000043307 -0.003865121 0.000751311 0.003865121 0.001588645 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660970774625 -688.660971730060 -0.000000955435 -688.660971733538 -0.000000003478 -688.660971740871 -0.000000007333 -688.660971741150 -0.000000000279 -688.660971741177 -0.000000000027 -688.660971741 6 6.864528059169e+02 -2.813938821185e+03 8.399918731857e+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) PT13039.500S Tue Aug 1 12:19:58 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 -0.645784 0.374980 0.307347 0.432046 0.291228 0.447691 -0.600752 0.307765 -0.646770 0.377176 0.305507 0.533579 -0.651819 0.385100 -0.635456 0.316999 -0.758317 0.321840 -0.717324 0.320001 0.396193 -0.747859 0.315751 0.433267 -0.746444 0.498739 0.431354 0.353960 1.00000 -19.29420 -19.28298 -19.27032 -19.26911 -19.26900 -19.26724 -19.26296 -19.25653 -19.25198 -1.20193 -1.17270 -1.16637 -1.16001 -1.15871 -1.15031 -1.14577 -1.14086 -1.13494 -0.71158 -0.70341 -0.69739 -0.69325 -0.68429 -0.68319 -0.67982 -0.67447 -0.67229 -0.66665 -0.58538 -0.57081 -0.56277 -0.54624 -0.54233 -0.52275 -0.51942 -0.50965 -0.49639 -0.47967 -0.47370 -0.46976 -0.46679 -0.46199 -0.45768 -0.45070 -0.44762 -0.12913 -0.10147 -0.09069 -0.08801 -0.06894 -0.05865 -0.05212 -0.03632 -0.01666 -0.00970 -0.00420 -0.00251 0.00334 0.00778 0.01134 0.01697 0.01956 0.02891 0.03441 0.04789 0.05331 0.05998 0.06298 0.06670 0.07096 0.08711 0.09104 0.09516 0.10246 0.10854 0.11593 0.11713 0.11910 0.12591 0.13163 0.13565 0.14315 0.14832 0.15821 0.16114 0.16469 0.17257 0.17817 0.18675 0.19373 0.20532 0.21181 0.23148 0.23719 0.26310 0.27654 0.28960 0.31896 0.32979 0.33310 0.36573 0.38049 0.38774 0.39364 0.39823 0.40078 0.41909 0.42804 0.44266 0.45195 0.45640 0.46180 0.47616 0.48465 0.49838 0.51969 0.52551 0.53684 0.55935 0.78858 0.79368 0.80309 0.80938 0.83114 0.83321 0.85728 0.86051 0.86442 0.87546 0.87955 0.88664 0.89262 0.91012 0.91454 0.92367 0.92636 0.93067 0.94270 0.94404 0.95357 0.95573 0.96679 0.97757 0.98996 1.00333 1.03310 1.07297 1.09916 1.11591 1.12413 1.14374 1.14768 1.15202 1.15784 1.17318 1.17563 1.19446 1.20595 1.22512 1.23580 1.23966 1.25511 1.27347 1.27832 1.30032 1.31792 1.32709 1.34347 1.35004 1.37053 1.38234 1.39373 1.40840 1.42822 1.43595 1.44647 1.46047 1.47923 1.48809 1.50501 1.52394 1.53790 1.56788 1.58006 1.59397 1.62228 1.65567 1.67914 1.72102 1.72996 1.78317 1.80956 1.84762 1.87897 1.89046 1.89821 1.90684 1.91279 1.91779 1.95046 2.00090 2.07451 2.12103 2.14374 2.15704 2.16572 2.16666 2.20817 2.21663 2.22078 2.23650 2.24460 2.26676 2.33130 2.33364 2.35225 2.41373 2.43001 2.43332 2.44746 2.50136 2.51564 2.53241 2.54806 2.56721 2.62759 2.65440 2.66036 2.67787 2.70563 2.73895 2.92920 2.95049 2.95524 2.96769 2.98446 2.98682 2.99624 2.99765 3.00147 3.00704 3.01345 3.01984 3.02873 3.03860 3.06982 3.08156 3.15028 3.15242 3.15662 3.17523 3.17658 3.18207 3.19818 3.21821 3.22083 3.23210 3.51942 3.55700 3.56028 3.57536 3.57742 3.60262 3.60412 3.61082 3.62941 3.70366 3.72080 3.74795 3.75810 3.75919 3.77802 3.78566 3.78887 3.79903 3.81249 4.80210 4.82655 4.82814 4.84730 4.86290 4.88915 4.89690 4.90600 4.94422 5.20478 5.23646 5.23759 5.25806 5.27195 5.31159 5.33329 5.36769 5.48570 5.50168 5.52123 5.53344 5.54224 5.55425 5.55478 5.56580 5.61570 5.83713 49.71573 49.73105 49.74709 49.76167 49.76740 49.78661 49.79125 49.79840 49.81220 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 -0.672845 0.369282 0.325045 0.441013 0.294653 0.444413 -0.623731 0.308337 -0.634703 0.400311 0.310783 0.545386 -0.678114 0.391262 -0.653909 0.335189 -0.744600 0.327165 -0.707409 0.321433 0.387511 -0.716044 0.318312 0.407176 -0.768286 0.511648 0.405513 0.355208 1.00000 -1.31843010e-01 -1.54427126e-01 4.26217876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3351 -0.3925 1.0833 1.2000 -0.2885 -34.5149 -38.6996 1.4749 3.3891 -1.9291 24.2125 -10.0139 -14.1986 1.4749 3.3891 -1.9291 -115.1812 -9.2905 4.1211 2.3912 61.6863 7.8067 15.8979 -23.1109 3.7022 -10.7241 -330.6862 -550.0933 -364.2324 -242.5313 -49.4218 138.5180 -77.3481 30.4753 -1.9816 -303.7206 -282.9609 -196.5442 -16.0760 31.2628 -1.1378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6609717 4.43E-9 8.206E-6 -0.0021474,3.0999744,-3.0978271,-8.3021625,8.2725302,-10.3972261 C01 [X(H19O9)] -0.394371 0.0370204 0.256891 0.000006522 0.000008981 -0.000016584 -0.000007195 -0.000004451 0.000027239 0.000000505 -0.000006574 -0.000001787 -0.000000246 -0.000000349 -0.000002976 -0.000000924 0.000000377 -0.000005246 -0.000010299 0.000000065 -0.000013362 0.000014734 -0.000000252 -0.000009295 -0.000010293 0.000008920 0.000001012 -0.000013686 0.000008702 0.000017189 0.000014854 -0.000003794 -0.000010147 -0.000003136 -0.000000549 0.000002428 0.000005876 -0.000006055 -0.000002304 0.000008969 -0.000001554 0.000010235 0.000000399 0.000003709 0.000004781 -0.000004936 -0.000003402 0.000000704 0.000002896 0.000000175 -0.000001415 0.000004711 -0.000000031 -0.000001955 -0.000002859 -0.000000272 0.000004907 -0.000016014 0.000006294 -0.000013891 0.000004836 0.000000808 0.000005653 0.000006510 -0.000009974 -0.000002723 0.000017847 -0.000007820 -0.000001591 -0.000010567 0.000007590 -0.000000142 -0.000007420 0.000000506 0.000004615 -0.000001969 0.000021011 -0.000004702 -0.000001155 -0.000013784 0.000002945 -0.000004911 -0.000012781 0.000003569 0.000006950 0.000004504 0.000002844 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:-2.4311,-1.4506,.3964;-1.8233,-1.3998,1.1566;-3.1437,-2.0543,.6267;1.4082,1.1964,1.1385;1.8897,-1.8633,-2.0749;1.6849,-2.1022,.2288;-1.9596,3.7597,-1.7383;-1.6553,4.4507,-2.3366;.4191,1.382,1.1364;-.0012,.6206,1.6069;-2.7253,4.1131,-1.2733;.0087,1.5148,.0903;1.2538,-1.9947,-1.3649;.3987,-1.6284,-1.6653;2.8645,.5493,1.1608;3.6701,.8832,1.5669;1.8869,-2.0438,1.2014;2.2747,-2.8879,1.4583;-.3711,-.9636,2.2412;-.4891,-1.0416,3.1952;.4316,-1.4879,1.9987;-1.2295,-.8255,-1.8878;-1.7155,-1.02,-2.6971;-1.784,-1.1367,-1.1278;-.4236,1.6479,-1.106;-1.0053,2.4163,-1.3105;-.7865,.8265,-1.5083;2.8276,-.4193,1.2741; Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization basicity/ CONF107 gas 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:-2.4311,-1.4506,.3964;-1.8233,-1.3998,1.1566;-3.1437,-2.0543,.6267;1.4082,1.1964,1.1385;1.8897,-1.8633,-2.0749;1.6849,-2.1022,.2288;-1.9596,3.7597,-1.7383;-1.6553,4.4507,-2.3366;.4191,1.382,1.1364;-.0012,.6206,1.6069;-2.7253,4.1131,-1.2733;.0087,1.5148,.0903;1.2538,-1.9947,-1.3649;.3987,-1.6284,-1.6653;2.8645,.5493,1.1608;3.6701,.8832,1.5669;1.8869,-2.0438,1.2014;2.2747,-2.8879,1.4583;-.3711,-.9636,2.2412;-.4891,-1.0416,3.1952;.4316,-1.4879,1.9987;-1.2295,-.8255,-1.8878;-1.7155,-1.02,-2.6971;-1.784,-1.1367,-1.1278;-.4236,1.6479,-1.106;-1.0053,2.4163,-1.3105;-.7865,.8265,-1.5083;2.8276,-.4193,1.2741; Optimization basicity/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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/gas/CONF107/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 14 15 15 17 17 17 19 19 22 22 22 25 25 2 3 24 19 9 15 13 13 17 8 11 26 10 12 19 25 14 22 16 28 18 21 28 20 21 23 24 27 26 27 0.9746 0.9618 1.6854 1.8642 1.0063 1.5938 0.9621 1.6544 0.9951 0.9634 0.963 1.7025 0.9888 1.1316 1.7461 1.2789 0.9776 1.829 0.962 0.9759 0.9639 1.75 1.8786 0.9644 0.9889 0.9638 0.9909 1.7519 0.9852 0.984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 8 8 11 4 4 10 9 5 5 6 4 4 16 6 6 6 18 18 21 2 2 2 10 10 20 14 14 14 23 23 24 12 12 26 15 1 1 1 2 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 28 3 24 24 19 11 26 26 10 12 12 19 6 14 14 16 28 28 18 21 28 21 28 28 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 17 107.9411 117.1451 128.1562 162.1305 106.7289 123.0278 127.869 105.9464 112.3394 112.0858 164.0519 123.1954 107.4729 123.2461 129.0672 111.7137 109.0946 106.9061 107.1661 100.9671 119.4303 123.0607 97.1293 99.5531 117.4689 111.4444 117.299 102.7087 107.3935 117.5429 105.4866 99.3509 107.3664 119.9772 105.7529 118.3533 114.845 110.3917 150.775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 13 9 13 17 1 7 22 9 13 9 13 17 1 7 22 4 6 12 14 21 24 26 27 4 6 12 14 21 24 26 27 15 17 25 22 19 22 25 25 15 17 25 22 19 22 25 25 13 1 1 4 4 4 3 17 13 1 1 4 4 4 3 17 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5248 180.3657 170.3739 165.1496 165.2312 182.379 166.0104 189.121 186.5866 181.69 185.9648 171.2184 179.9215 177.7172 183.0889 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 3 24 2 2 2 3 3 3 1 1 1 8 8 11 11 10 10 12 12 4 4 10 10 5 5 5 14 14 14 4 12 9 9 9 5 5 5 6 6 6 4 16 6 6 6 18 18 18 28 28 28 6 18 21 14 14 23 23 24 24 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 10 10 10 13 13 13 13 13 13 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 2 2 22 22 22 22 22 22 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 17 17 17 17 17 17 10 10 19 19 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00025 0.00040 0.00043 0.00058 0.00079 0.00084 0.00116 0.00135 0.00163 0.00223 0.00244 0.00330 0.00380 0.00439 0.00498 0.00553 0.00647 0.00689 0.00778 0.00814 0.00882 0.01045 0.01089 0.01095 0.01163 0.01236 0.01266 0.01294 0.01389 0.01428 0.01530 0.01580 0.01639 0.01730 0.01829 0.01914 0.01983 0.02034 0.02141 0.02241 0.02320 0.02406 0.02512 0.02607 0.02831 0.02998 0.03610 0.04700 0.04811 0.05078 0.05518 0.06148 0.06427 0.07160 0.07701 0.07864 0.08240 0.10258 0.24643 0.36729 0.39545 0.41044 0.42744 0.43131 0.44803 0.46224 0.47129 0.47659 0.48201 0.53193 0.53395 0.53418 0.53470 0.53991 0.54044 0.54118 0.54136 Angle between quadratic step and forces= 71.55 degrees. 1 2 3 0.00109130 0.00000140 0.00000000 0.00000234 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 1.84180 1.81763 3.18498 3.52292 1.90166 3.01181 1.81803 3.12645 1.88051 1.82054 1.81989 3.21721 1.86865 2.13837 3.29968 2.41678 1.84736 3.45629 1.81785 1.84417 1.82143 3.30710 3.55005 1.82251 1.86877 1.82135 1.87258 3.31070 1.86173 1.85955 1.88393 2.04457 2.23675 2.82971 1.86277 2.14724 2.23174 1.84911 1.96069 1.95627 2.86325 2.15016 1.87576 2.15105 2.25265 1.94977 1.90406 1.86586 1.87040 1.76221 2.08445 2.14781 1.69523 1.73753 2.05022 1.94507 2.04725 1.79261 1.87437 2.05151 1.84109 1.73400 1.87390 2.09400 1.84574 2.06565 2.00442 1.92670 2.63152 2.96876 3.06349 3.14798 2.97359 2.88240 2.88383 3.18311 2.89743 3.30078 3.25655 3.17109 3.24570 2.98833 3.14022 3.10175 3.19550 3.08797 0.40700 0.69052 2.93782 -1.07929 -1.88641 0.36089 2.62697 0.52462 2.75359 -1.35694 1.97033 -1.92607 -0.82858 1.55821 -2.03079 0.38500 2.18428 -1.68312 -2.30812 1.63778 1.90357 -0.43371 -1.36404 2.65068 0.91519 2.37048 0.10201 -1.63347 -0.55808 1.58619 -1.85098 2.20125 0.15106 0.94012 3.03200 -1.36461 -2.71560 -0.62372 1.26286 0.32455 2.92228 0.47414 -1.29016 2.85550 -1.66228 2.85661 0.71909 2.25588 0.49158 -1.64595 1.10878 -3.10344 -0.79537 -1.03547 2.87934 2.98354 0.61517 0.83989 -1.52848 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00034 0.00005 -0.00004 0.00023 0.00000 -0.00049 0.00006 0.00000 0.00001 0.00045 0.00006 -0.00021 -0.00053 0.00036 0.00000 -0.00007 -0.00001 -0.00003 0.00000 -0.00033 0.00059 0.00002 0.00007 0.00001 0.00007 -0.00020 -0.00005 0.00004 -0.00004 -0.00007 -0.00085 -0.00119 -0.00006 0.00101 -0.00066 -0.00016 -0.00026 -0.00034 0.00077 0.00062 0.00004 -0.00056 0.00069 0.00049 0.00007 0.00001 0.00014 0.00043 -0.00047 -0.00000 0.00006 0.00133 0.00007 -0.00021 -0.00088 -0.00023 -0.00010 0.00075 0.00014 0.00019 -0.00012 -0.00118 0.00034 0.00027 -0.00023 -0.00001 -0.00036 -0.00035 -0.00011 -0.00035 -0.00010 0.00015 0.00087 -0.00014 0.00050 0.00031 -0.00027 0.00012 0.00036 0.00040 -0.00011 0.00021 -0.00020 -0.00597 -0.00400 0.00171 0.00258 0.00125 0.00416 0.00503 0.00370 0.00304 0.00300 0.00275 -0.00113 -0.00129 -0.00228 -0.00244 -0.00229 -0.00021 -0.00154 0.00054 0.00033 0.00039 0.00105 0.00111 0.00037 0.00098 0.00073 -0.00002 0.00059 0.00034 0.00033 -0.00029 -0.00077 -0.00136 -0.00062 -0.00173 -0.00135 -0.00093 -0.00115 -0.00077 -0.00035 -0.00062 0.00131 0.00096 -0.00045 0.00085 0.00102 -0.00038 0.00092 0.00145 0.00004 0.00134 0.00101 0.00139 0.00077 -0.00083 -0.00116 -0.00125 -0.00158 -0.00052 -0.00084 0.00003 0.00002 -0.00034 0.00005 -0.00004 0.00023 0.00000 -0.00049 0.00006 0.00000 0.00001 0.00045 0.00006 -0.00021 -0.00053 0.00036 0.00000 -0.00007 -0.00001 -0.00003 0.00000 -0.00033 0.00059 0.00002 0.00007 0.00001 0.00007 -0.00020 -0.00005 0.00004 -0.00004 -0.00007 -0.00085 -0.00119 -0.00006 0.00100 -0.00066 -0.00016 -0.00026 -0.00034 0.00077 0.00062 0.00004 -0.00056 0.00069 0.00049 0.00007 0.00001 0.00014 0.00043 -0.00047 -0.00000 0.00006 0.00133 0.00007 -0.00020 -0.00088 -0.00023 -0.00010 0.00075 0.00014 0.00019 -0.00012 -0.00118 0.00034 0.00027 -0.00023 -0.00001 -0.00036 -0.00035 -0.00011 -0.00035 -0.00010 0.00015 0.00087 -0.00014 0.00050 0.00031 -0.00027 0.00012 0.00036 0.00040 -0.00011 0.00021 -0.00020 -0.00597 -0.00400 0.00171 0.00258 0.00125 0.00416 0.00503 0.00370 0.00304 0.00300 0.00275 -0.00113 -0.00129 -0.00228 -0.00244 -0.00229 -0.00021 -0.00154 0.00054 0.00033 0.00039 0.00105 0.00111 0.00037 0.00098 0.00073 -0.00002 0.00059 0.00034 0.00033 -0.00029 -0.00077 -0.00136 -0.00062 -0.00173 -0.00135 -0.00093 -0.00115 -0.00077 -0.00035 -0.00062 0.00131 0.00096 -0.00045 0.00085 0.00102 -0.00038 0.00092 0.00144 0.00004 0.00134 0.00101 0.00139 0.00077 -0.00083 -0.00116 -0.00125 -0.00158 -0.00052 -0.00084 1.84182 1.81765 3.18464 3.52297 1.90162 3.01204 1.81803 3.12596 1.88057 1.82054 1.81990 3.21766 1.86871 2.13816 3.29914 2.41715 1.84736 3.45622 1.81784 1.84413 1.82143 3.30677 3.55065 1.82253 1.86884 1.82136 1.87265 3.31051 1.86168 1.85959 1.88389 2.04449 2.23590 2.82852 1.86271 2.14825 2.23108 1.84895 1.96044 1.95593 2.86402 2.15079 1.87580 2.15049 2.25334 1.95026 1.90413 1.86588 1.87054 1.76264 2.08398 2.14781 1.69528 1.73886 2.05029 1.94487 2.04638 1.79237 1.87428 2.05226 1.84123 1.73419 1.87378 2.09282 1.84607 2.06593 2.00419 1.92669 2.63116 2.96842 3.06337 3.14763 2.97349 2.88255 2.88470 3.18297 2.89793 3.30109 3.25628 3.17121 3.24606 2.98873 3.14011 3.10196 3.19530 3.08200 0.40300 0.69223 2.94040 -1.07804 -1.88225 0.36593 2.63067 0.52766 2.75659 -1.35420 1.96920 -1.92735 -0.83086 1.55577 -2.03308 0.38479 2.18274 -1.68258 -2.30779 1.63817 1.90462 -0.43260 -1.36367 2.65166 0.91592 2.37046 0.10260 -1.63313 -0.55775 1.58589 -1.85175 2.19989 0.15044 0.93838 3.03064 -1.36554 -2.71675 -0.62449 1.26252 0.32393 2.92360 0.47509 -1.29062 2.85634 -1.66125 2.85623 0.72000 2.25732 0.49162 -1.64461 1.10979 -3.10205 -0.79460 -1.03631 2.87818 2.98229 0.61359 0.83938 -1.52933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.007013 0.001091 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.123210e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 598.8566878684 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) -0.0235175274 0.000000 0.974637 0.000000 0.961849 1.566083 0.000000 4.722006 4.145228 5.616766 0.000000 4.994708 4.944048 5.715768 4.463033 0.000000 4.170622 3.696148 4.845198 3.432828 2.325001 0.000000 5.650384 5.917751 6.387264 5.117453 6.822615 7.177233 0.000000 6.549613 6.816154 7.301449 5.661457 7.245837 7.789620 0.963386 0.000000 4.085998 3.573177 4.976108 1.006314 4.796512 3.816456 4.424417 5.077602 0.000000 3.414609 2.757681 4.241565 1.592881 4.827029 3.486463 4.987918 5.740825 0.988848 0.000000 5.816272 6.091787 6.466878 5.604395 7.593250 7.767538 0.963043 1.545858 4.811701 5.283289 0.000000 3.852260 3.603902 4.791988 1.777294 4.431413 3.988879 3.501037 4.156720 1.131577 1.760606 4.010583 0.000000 4.120366 4.022550 4.827897 4.058750 0.962059 1.654448 6.601374 7.137947 4.284307 4.152869 7.290151 3.998044 0.000000 3.505755 3.599010 4.240662 4.106046 1.563967 2.338001 5.882044 6.451773 4.112498 3.990632 6.548095 3.621316 0.977580 0.000000 5.712087 5.076901 6.569842 1.593784 4.152119 3.048031 6.479450 6.919659 2.583400 2.901135 7.061945 3.199085 3.930048 4.337006 0.000000 6.636401 5.963063 7.479363 2.323363 4.896446 3.826751 7.133874 7.504988 3.317085 3.680929 7.707136 3.998205 4.766125 5.239992 0.961964 0.000000 4.432273 3.765921 5.063342 3.275890 3.281227 0.995122 7.557598 8.200187 3.727527 3.290604 8.081009 4.174400 2.643723 3.256591 2.771540 3.446806 0.000000 5.033736 4.370275 5.544928 4.187419 3.698829 1.573894 8.505201 9.148895 4.666818 4.184688 9.026377 5.137159 3.132221 3.855249 3.500128 4.022446 0.963858 0.000000 2.807838 1.864247 3.388729 3.007877 4.954676 3.094057 6.377247 7.205600 2.710554 1.746114 6.608047 3.303504 4.087495 4.036748 3.731706 4.494095 2.710420 3.363967 0.000000 3.431010 2.462559 3.830114 3.583043 5.840127 3.827607 7.039478 7.882059 3.307198 2.350259 7.179025 4.052583 4.974016 4.975645 4.232809 4.863663 3.259557 3.750237 0.964430 0.000000 3.280826 2.408605 3.871178 2.983128 4.342947 2.254087 6.871708 7.643149 2.996708 2.187833 7.214059 3.582909 3.499606 3.666902 3.282030 4.036921 1.750044 2.376833 0.988912 1.574255 0.000000 2.655649 3.154529 3.390672 4.494852 3.292636 3.821437 4.645359 5.312368 4.091083 3.976520 5.196583 3.304971 2.794172 1.828990 5.286318 6.233855 4.554053 5.265911 4.219550 5.141195 4.278236 0.000000 3.204330 3.873920 3.762609 5.420422 3.754408 4.614560 4.881000 5.482892 5.002182 4.914714 5.421738 4.143326 3.397279 2.429904 6.190500 7.127990 5.405883 6.056271 5.118333 6.018620 5.184575 0.963816 0.000000 1.685420 2.299886 2.401847 4.557351 3.862794 3.847833 4.937418 5.718130 4.040363 3.707433 5.335454 3.424596 3.165609 2.301088 5.448807 6.410089 4.441150 5.121376 3.657398 4.513800 3.848077 0.990927 1.575125 0.000000 3.986027 4.045654 4.909906 2.932046 4.314929 4.504475 2.686753 3.299583 2.410211 2.931447 3.376790 1.278907 4.018620 3.423943 4.142093 4.948496 4.928582 5.867744 4.245758 5.073262 4.494890 2.716353 3.364268 3.099252 0.000000 4.460873 4.617174 5.320795 3.648353 5.223035 5.479293 1.702472 2.369478 3.014275 3.569814 2.416355 1.950107 4.956131 4.296128 4.956648 5.699939 5.879316 6.823443 4.943704 5.703024 5.315842 3.300417 3.772927 3.641896 0.985185 0.000000 3.393820 3.623977 4.291056 3.458148 3.836380 4.207369 3.167456 3.817864 2.959143 3.219212 3.823067 1.913497 3.484592 2.730532 4.531089 5.414926 4.767365 5.654079 4.175602 5.069620 4.374859 1.751950 2.384462 2.234704 0.984034 1.616941 0.000000 5.430298 4.754582 6.224857 2.154849 3.765715 2.287082 7.032467 7.539947 3.010686 3.032178 7.606962 3.617804 3.453014 4.000258 0.975891 1.578587 1.878608 2.536489 3.385722 3.883042 2.721743 5.159758 6.063920 5.248932 4.528636 5.423263 4.728163 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:-.1773,-2.4753,1.4022;.4676,-1.8259,1.7372;-.0525,-3.2952,1.8894;.459,2.0902,.3779;1.4256,-.6888,-2.978;2.5075,-.3216,-.9531;-4.5013,.8859,.0121;-5.0803,1.3966,-.5642;-.2254,1.5809,.9117;.2805,.9084,1.4309;-4.9687,.7748,.8467;-1.0157,1.1056,.2558;1.4785,-.9868,-2.0648;.6098,-1.3686,-1.8298;1.7359,2.5821,-.4392;2.1359,3.4564,-.4703;3.0148,.1324,-.2273;3.9356,-.1377,-.3177;1.4618,-.2644,1.9583;1.8767,-.119,2.8167;2.1686,-.1854,1.2712;-.9616,-1.9198,-1.0734;-1.46,-2.606,-1.5313;-.7154,-2.2775,-.1827;-1.8855,.573,-.5157;-2.8386,.6795,-.2902;-1.6958,-.3578,-.7723;2.4414,1.9078,-.4469; 0.8023489 0.5021365 0.4350099 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= 3.01D-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 -688.660971741175 -688.660971741 1 6.864528045904e+02 -2.813938840444e+03 8.399918937714e+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 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.58D+01 1.35D+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= 1.33D+00 1.71D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.31D-02 1.15D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.41D-05 7.89D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.94D-08 3.39D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.91D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.84D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.567 2.619 73.977 1.121 -0.668 72.334 90.733 2.650 85.424 1.916 -1.280 86.591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3946.100S Tue Aug 1 12:28:13 2023 -19.29420 -19.28298 -19.27032 -19.26911 -19.26900 -19.26724 -19.26296 -19.25653 -19.25198 -1.20193 -1.17270 -1.16637 -1.16001 -1.15871 -1.15031 -1.14577 -1.14086 -1.13494 -0.71158 -0.70341 -0.69739 -0.69325 -0.68429 -0.68319 -0.67982 -0.67447 -0.67229 -0.66665 -0.58538 -0.57081 -0.56277 -0.54624 -0.54233 -0.52275 -0.51942 -0.50965 -0.49639 -0.47967 -0.47370 -0.46976 -0.46679 -0.46199 -0.45768 -0.45070 -0.44762 -0.12913 -0.10147 -0.09069 -0.08801 -0.06894 -0.05865 -0.05212 -0.03632 -0.01666 -0.00970 -0.00420 -0.00251 0.00334 0.00778 0.01134 0.01697 0.01956 0.02891 0.03441 0.04789 0.05331 0.05998 0.06298 0.06670 0.07096 0.08711 0.09104 0.09516 0.10246 0.10854 0.11593 0.11713 0.11910 0.12591 0.13163 0.13565 0.14315 0.14832 0.15821 0.16114 0.16469 0.17257 0.17817 0.18675 0.19373 0.20532 0.21181 0.23148 0.23719 0.26310 0.27654 0.28960 0.31896 0.32979 0.33310 0.36573 0.38049 0.38774 0.39364 0.39823 0.40078 0.41909 0.42804 0.44266 0.45195 0.45640 0.46180 0.47616 0.48465 0.49838 0.51969 0.52551 0.53684 0.55935 0.78858 0.79368 0.80309 0.80938 0.83114 0.83321 0.85728 0.86051 0.86442 0.87546 0.87955 0.88664 0.89262 0.91012 0.91454 0.92367 0.92636 0.93067 0.94270 0.94404 0.95357 0.95573 0.96679 0.97757 0.98996 1.00333 1.03310 1.07297 1.09916 1.11591 1.12413 1.14374 1.14768 1.15202 1.15784 1.17318 1.17563 1.19446 1.20595 1.22512 1.23580 1.23966 1.25511 1.27347 1.27832 1.30032 1.31792 1.32709 1.34347 1.35004 1.37053 1.38234 1.39373 1.40840 1.42822 1.43595 1.44647 1.46047 1.47923 1.48809 1.50501 1.52394 1.53790 1.56788 1.58006 1.59397 1.62228 1.65567 1.67914 1.72102 1.72996 1.78317 1.80956 1.84762 1.87897 1.89046 1.89821 1.90684 1.91279 1.91779 1.95046 2.00090 2.07451 2.12103 2.14374 2.15704 2.16572 2.16666 2.20817 2.21663 2.22078 2.23650 2.24460 2.26676 2.33130 2.33365 2.35225 2.41373 2.43001 2.43332 2.44746 2.50136 2.51564 2.53241 2.54806 2.56721 2.62759 2.65440 2.66036 2.67787 2.70563 2.73895 2.92920 2.95049 2.95524 2.96769 2.98446 2.98682 2.99624 2.99765 3.00147 3.00704 3.01345 3.01984 3.02873 3.03860 3.06982 3.08156 3.15028 3.15242 3.15662 3.17523 3.17658 3.18207 3.19818 3.21821 3.22083 3.23210 3.51942 3.55700 3.56028 3.57536 3.57742 3.60262 3.60412 3.61082 3.62941 3.70366 3.72080 3.74795 3.75810 3.75919 3.77802 3.78566 3.78887 3.79903 3.81249 4.80210 4.82655 4.82814 4.84730 4.86290 4.88915 4.89690 4.90600 4.94422 5.20478 5.23646 5.23759 5.25806 5.27195 5.31159 5.33329 5.36769 5.48570 5.50168 5.52123 5.53344 5.54224 5.55425 5.55478 5.56580 5.61570 5.83713 49.71573 49.73105 49.74709 49.76167 49.76740 49.78661 49.79125 49.79840 49.81220 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 -0.672845 0.369282 0.325045 0.441013 0.294653 0.444413 -0.623731 0.308337 -0.634703 0.400311 0.310783 0.545386 -0.678114 0.391262 -0.653909 0.335189 -0.744600 0.327165 -0.707409 0.321433 0.387511 -0.716044 0.318312 0.407176 -0.768286 0.511648 0.405513 0.355208 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 0.021482 -0.004610 0.752008 0.007800 0.036488 0.026978 0.001535 0.009443 0.148875 1.00000 -1.31842989e-01 -1.54427270e-01 4.26218049e-01 8.15665050e+01 2.61870608e+00 7.39768752e+01 1.12093682e+00 -6.68373149e-01 7.23337271e+01 -3.2839 -2.2813 -0.0004 -0.0002 0.0004 1.8367 20.6753 30.5324 40.5000 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 20.6736 30.5293 40.4998 46.7332 53.2360 69.5284 72.0412 85.9810 90.7150 105.5822 119.7766 155.6021 177.9317 181.3606 189.3316 194.1206 208.1985 218.5772 221.1986 235.8320 263.1544 266.3726 298.4203 303.1546 308.2338 320.6951 385.1223 397.0524 413.5327 449.8572 467.1652 496.5527 519.2999 523.4650 559.0368 591.7160 646.9114 667.0035 688.1725 723.5639 757.5922 799.3519 839.8778 850.8144 904.3649 934.7929 1008.7355 1030.3946 1290.5114 1493.6653 1618.8034 1630.6684 1638.8121 1643.8714 1656.0933 1665.4046 1672.0200 1683.7594 1752.8739 1792.5375 3062.3974 3224.5991 3309.7453 3343.5582 3409.4133 3427.5329 3452.4186 3575.5754 3606.8381 3625.7489 3814.6458 3847.9686 3855.0461 3856.2409 3881.2335 3886.3754 3887.1001 3911.0758 4.7727 4.6299 5.3273 5.0735 5.0612 5.6665 5.7599 6.1872 4.4606 1.0785 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-0.000004714 -0.000001166 -0.000013770 0.000002944 -0.000004910 -0.000012781 0.000003572 0.000006953 0.000004522 0.000002845 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:-2.4311,-1.4506,.3964;-1.8233,-1.3998,1.1566;-3.1437,-2.0543,.6267;1.4082,1.1964,1.1385;1.8897,-1.8633,-2.0749;1.6849,-2.1022,.2288;-1.9596,3.7597,-1.7383;-1.6553,4.4507,-2.3366;.4191,1.382,1.1364;-.0012,.6206,1.6069;-2.7253,4.1131,-1.2733;.0087,1.5148,.0903;1.2538,-1.9947,-1.3649;.3987,-1.6284,-1.6653;2.8645,.5493,1.1608;3.6701,.8832,1.5669;1.8869,-2.0438,1.2014;2.2747,-2.8879,1.4583;-.3711,-.9636,2.2412;-.4891,-1.0416,3.1952;.4316,-1.4879,1.9987;-1.2295,-.8255,-1.8878;-1.7155,-1.02,-2.6971;-1.784,-1.1367,-1.1278;-.4236,1.6479,-1.106;-1.0053,2.4163,-1.3105;-.7865,.8265,-1.5083;2.8276,-.4193,1.2741; 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 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:-2.4311,-1.4506,.3964;-1.8233,-1.3998,1.1566;-3.1437,-2.0543,.6267;1.4082,1.1964,1.1385;1.8897,-1.8633,-2.0749;1.6849,-2.1022,.2288;-1.9596,3.7597,-1.7383;-1.6553,4.4507,-2.3366;.4191,1.382,1.1364;-.0012,.6206,1.6069;-2.7253,4.1131,-1.2733;.0087,1.5148,.0903;1.2538,-1.9947,-1.3649;.3987,-1.6284,-1.6653;2.8645,.5493,1.1608;3.6701,.8832,1.5669;1.8869,-2.0438,1.2014;2.2747,-2.8879,1.4583;-.3711,-.9636,2.2412;-.4891,-1.0416,3.1952;.4316,-1.4879,1.9987;-1.2295,-.8255,-1.8878;-1.7155,-1.02,-2.6971;-1.784,-1.1367,-1.1278;-.4236,1.6479,-1.106;-1.0053,2.4163,-1.3105;-.7865,.8265,-1.5083;2.8276,-.4193,1.2741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 45 598.8566878684 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) -0.0235175274 0.000000 0.974637 0.000000 0.961849 1.566083 0.000000 4.722006 4.145228 5.616766 0.000000 4.994708 4.944048 5.715768 4.463033 0.000000 4.170622 3.696148 4.845198 3.432828 2.325001 0.000000 5.650384 5.917751 6.387264 5.117453 6.822615 7.177233 0.000000 6.549613 6.816154 7.301449 5.661457 7.245837 7.789620 0.963386 0.000000 4.085998 3.573177 4.976108 1.006314 4.796512 3.816456 4.424417 5.077602 0.000000 3.414609 2.757681 4.241565 1.592881 4.827029 3.486463 4.987918 5.740825 0.988848 0.000000 5.816272 6.091787 6.466878 5.604395 7.593250 7.767538 0.963043 1.545858 4.811701 5.283289 0.000000 3.852260 3.603902 4.791988 1.777294 4.431413 3.988879 3.501037 4.156720 1.131577 1.760606 4.010583 0.000000 4.120366 4.022550 4.827897 4.058750 0.962059 1.654448 6.601374 7.137947 4.284307 4.152869 7.290151 3.998044 0.000000 3.505755 3.599010 4.240662 4.106046 1.563967 2.338001 5.882044 6.451773 4.112498 3.990632 6.548095 3.621316 0.977580 0.000000 5.712087 5.076901 6.569842 1.593784 4.152119 3.048031 6.479450 6.919659 2.583400 2.901135 7.061945 3.199085 3.930048 4.337006 0.000000 6.636401 5.963063 7.479363 2.323363 4.896446 3.826751 7.133874 7.504988 3.317085 3.680929 7.707136 3.998205 4.766125 5.239992 0.961964 0.000000 4.432273 3.765921 5.063342 3.275890 3.281227 0.995122 7.557598 8.200187 3.727527 3.290604 8.081009 4.174400 2.643723 3.256591 2.771540 3.446806 0.000000 5.033736 4.370275 5.544928 4.187419 3.698829 1.573894 8.505201 9.148895 4.666818 4.184688 9.026377 5.137159 3.132221 3.855249 3.500128 4.022446 0.963858 0.000000 2.807838 1.864247 3.388729 3.007877 4.954676 3.094057 6.377247 7.205600 2.710554 1.746114 6.608047 3.303504 4.087495 4.036748 3.731706 4.494095 2.710420 3.363967 0.000000 3.431010 2.462559 3.830114 3.583043 5.840127 3.827607 7.039478 7.882059 3.307198 2.350259 7.179025 4.052583 4.974016 4.975645 4.232809 4.863663 3.259557 3.750237 0.964430 0.000000 3.280826 2.408605 3.871178 2.983128 4.342947 2.254087 6.871708 7.643149 2.996708 2.187833 7.214059 3.582909 3.499606 3.666902 3.282030 4.036921 1.750044 2.376833 0.988912 1.574255 0.000000 2.655649 3.154529 3.390672 4.494852 3.292636 3.821437 4.645359 5.312368 4.091083 3.976520 5.196583 3.304971 2.794172 1.828990 5.286318 6.233855 4.554053 5.265911 4.219550 5.141195 4.278236 0.000000 3.204330 3.873920 3.762609 5.420422 3.754408 4.614560 4.881000 5.482892 5.002182 4.914714 5.421738 4.143326 3.397279 2.429904 6.190500 7.127990 5.405883 6.056271 5.118333 6.018620 5.184575 0.963816 0.000000 1.685420 2.299886 2.401847 4.557351 3.862794 3.847833 4.937418 5.718130 4.040363 3.707433 5.335454 3.424596 3.165609 2.301088 5.448807 6.410089 4.441150 5.121376 3.657398 4.513800 3.848077 0.990927 1.575125 0.000000 3.986027 4.045654 4.909906 2.932046 4.314929 4.504475 2.686753 3.299583 2.410211 2.931447 3.376790 1.278907 4.018620 3.423943 4.142093 4.948496 4.928582 5.867744 4.245758 5.073262 4.494890 2.716353 3.364268 3.099252 0.000000 4.460873 4.617174 5.320795 3.648353 5.223035 5.479293 1.702472 2.369478 3.014275 3.569814 2.416355 1.950107 4.956131 4.296128 4.956648 5.699939 5.879316 6.823443 4.943704 5.703024 5.315842 3.300417 3.772927 3.641896 0.985185 0.000000 3.393820 3.623977 4.291056 3.458148 3.836380 4.207369 3.167456 3.817864 2.959143 3.219212 3.823067 1.913497 3.484592 2.730532 4.531089 5.414926 4.767365 5.654079 4.175602 5.069620 4.374859 1.751950 2.384462 2.234704 0.984034 1.616941 0.000000 5.430298 4.754582 6.224857 2.154849 3.765715 2.287082 7.032467 7.539947 3.010686 3.032178 7.606962 3.617804 3.453014 4.000258 0.975891 1.578587 1.878608 2.536489 3.385722 3.883042 2.721743 5.159758 6.063920 5.248932 4.528636 5.423263 4.728163 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:-.1773,-2.4753,1.4022;.4676,-1.8259,1.7372;-.0525,-3.2952,1.8894;.459,2.0902,.3779;1.4256,-.6888,-2.978;2.5075,-.3216,-.9531;-4.5013,.8859,.0121;-5.0803,1.3966,-.5642;-.2254,1.5809,.9117;.2805,.9084,1.4309;-4.9687,.7748,.8467;-1.0157,1.1056,.2558;1.4785,-.9868,-2.0648;.6098,-1.3686,-1.8298;1.7359,2.5821,-.4392;2.1359,3.4564,-.4703;3.0148,.1324,-.2273;3.9356,-.1377,-.3177;1.4618,-.2644,1.9583;1.8767,-.119,2.8167;2.1686,-.1854,1.2712;-.9616,-1.9198,-1.0734;-1.46,-2.606,-1.5313;-.7154,-2.2775,-.1827;-1.8855,.573,-.5157;-2.8386,.6795,-.2902;-1.6958,-.3578,-.7723;2.4414,1.9078,-.4469; 0.8023489 0.5021365 0.4350099 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= 3.01D-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 -688.660971741166 -688.660971741 1 6.864528066811e+02 -2.813938840945e+03 8.399918921818e+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. PT52S Tue Aug 1 12:28:19 2023 -19.29420 -19.28298 -19.27032 -19.26911 -19.26900 -19.26724 -19.26296 -19.25653 -19.25198 -1.20193 -1.17270 -1.16637 -1.16001 -1.15871 -1.15031 -1.14577 -1.14086 -1.13494 -0.71158 -0.70341 -0.69739 -0.69325 -0.68429 -0.68319 -0.67982 -0.67447 -0.67229 -0.66665 -0.58538 -0.57081 -0.56277 -0.54624 -0.54233 -0.52275 -0.51942 -0.50965 -0.49639 -0.47967 -0.47370 -0.46976 -0.46679 -0.46199 -0.45768 -0.45070 -0.44762 -0.12913 -0.10147 -0.09069 -0.08801 -0.06894 -0.05865 -0.05212 -0.03632 -0.01666 -0.00970 -0.00420 -0.00251 0.00334 0.00778 0.01134 0.01697 0.01956 0.02891 0.03441 0.04789 0.05331 0.05998 0.06298 0.06670 0.07096 0.08711 0.09104 0.09516 0.10246 0.10854 0.11593 0.11713 0.11910 0.12591 0.13163 0.13565 0.14315 0.14832 0.15821 0.16114 0.16469 0.17257 0.17817 0.18675 0.19373 0.20532 0.21181 0.23148 0.23719 0.26310 0.27654 0.28960 0.31896 0.32979 0.33310 0.36573 0.38049 0.38774 0.39364 0.39823 0.40078 0.41909 0.42804 0.44266 0.45195 0.45640 0.46180 0.47616 0.48465 0.49838 0.51969 0.52551 0.53684 0.55935 0.78858 0.79368 0.80309 0.80938 0.83114 0.83321 0.85728 0.86051 0.86442 0.87546 0.87955 0.88664 0.89262 0.91012 0.91454 0.92367 0.92636 0.93067 0.94270 0.94404 0.95357 0.95573 0.96679 0.97757 0.98996 1.00333 1.03310 1.07297 1.09916 1.11591 1.12413 1.14374 1.14768 1.15202 1.15784 1.17318 1.17563 1.19446 1.20595 1.22512 1.23580 1.23966 1.25511 1.27347 1.27832 1.30032 1.31792 1.32709 1.34347 1.35004 1.37053 1.38234 1.39373 1.40840 1.42822 1.43595 1.44647 1.46047 1.47923 1.48809 1.50501 1.52394 1.53790 1.56788 1.58006 1.59397 1.62228 1.65567 1.67914 1.72102 1.72996 1.78317 1.80956 1.84762 1.87897 1.89046 1.89821 1.90684 1.91279 1.91779 1.95046 2.00090 2.07451 2.12103 2.14374 2.15704 2.16572 2.16666 2.20817 2.21663 2.22078 2.23650 2.24460 2.26676 2.33130 2.33364 2.35225 2.41373 2.43001 2.43332 2.44746 2.50136 2.51564 2.53241 2.54806 2.56721 2.62759 2.65440 2.66036 2.67787 2.70563 2.73895 2.92920 2.95049 2.95524 2.96769 2.98446 2.98682 2.99624 2.99765 3.00147 3.00704 3.01345 3.01984 3.02873 3.03860 3.06982 3.08156 3.15028 3.15242 3.15662 3.17523 3.17658 3.18207 3.19818 3.21821 3.22083 3.23210 3.51942 3.55700 3.56028 3.57536 3.57742 3.60262 3.60412 3.61082 3.62941 3.70366 3.72080 3.74795 3.75810 3.75919 3.77802 3.78566 3.78887 3.79903 3.81249 4.80210 4.82655 4.82814 4.84730 4.86290 4.88915 4.89690 4.90600 4.94422 5.20478 5.23646 5.23759 5.25806 5.27195 5.31159 5.33329 5.36769 5.48570 5.50168 5.52123 5.53344 5.54224 5.55425 5.55478 5.56580 5.61570 5.83713 49.71573 49.73105 49.74709 49.76167 49.76740 49.78661 49.79125 49.79840 49.81220 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 -0.672845 0.369282 0.325045 0.441013 0.294653 0.444413 -0.623731 0.308337 -0.634703 0.400311 0.310783 0.545386 -0.678114 0.391262 -0.653909 0.335189 -0.744600 0.327165 -0.707409 0.321433 0.387511 -0.716044 0.318312 0.407176 -0.768286 0.511648 0.405513 0.355208 1.00000 -0.3351 -0.3925 1.0833 1.2000 -0.2885 -34.5149 -38.6996 1.4749 3.3891 -1.9291 24.2125 -10.0139 -14.1986 1.4749 3.3891 -1.9291 -115.1812 -9.2905 4.1211 2.3912 61.6863 7.8067 15.8979 -23.1109 3.7022 -10.7241 -330.6862 -550.0933 -364.2324 -242.5313 -49.4218 138.5181 -77.3481 30.4753 -1.9816 -303.7206 -282.9609 -196.5442 -16.0760 31.2628 -1.1378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF107 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6609717 RMSD=9.697e-10 Dipole=-0.394371,0.0370204,0.2568911 Quadrupole=-0.002147,3.0999736,-3.0978266,-8.3021633,8.2725305,-10.3972259 PG=C01 [X(H19O9)] 0 -2.4311216412 -1.450627746 0.3964402416 0 -1.8232937753 -1.3998286073 1.1566258471 0 -3.1437109638 -2.0542511524 0.6266775642 0 1.4081790332 1.1963542256 1.1384613599 0 1.8897013762 -1.8632827337 -2.0748574349 0 1.6848814284 -2.1021568541 0.228752235 0 -1.9595906395 3.7596848357 -1.7383050507 0 -1.6553044737 4.450714172 -2.3366363727 0 0.4191426347 1.382016534 1.1363747741 0 -0.0012059718 0.6205898518 1.6068614477 0 -2.7253038946 4.1130556204 -1.2732625604 0 0.0086551533 1.5147820503 0.0902680649 0 1.253845496 -1.9946667443 -1.3649392626 0 0.3986901186 -1.6284158658 -1.6653248527 0 2.864538201 0.5493094908 1.1607546436 0 3.6701264449 0.8831845986 1.5668705963 0 1.8868964784 -2.0437577431 1.201401558 0 2.2747421457 -2.8879140796 1.4583013779 0 -0.3710975042 -0.9636224337 2.2411839956 0 -0.4890740263 -1.0416146437 3.1951878129 0 0.4315828754 -1.4879029804 1.998736667 0 -1.2295114257 -0.8255074871 -1.8878169454 0 -1.7154637232 -1.0199843421 -2.6971191843 0 -1.7840403456 -1.1367004033 -1.1278216691 0 -0.423602913 1.6479174828 -1.1059889944 0 -1.0053247321 2.4162764342 -1.3104709124 0 -0.7864990921 0.8264722829 -1.5083036333 0 2.8275923199 -0.4192673475 1.2741407666 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 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:-2.4311,-1.4506,.3964;-1.8233,-1.3998,1.1566;-3.1437,-2.0543,.6267;1.4082,1.1964,1.1385;1.8897,-1.8633,-2.0749;1.6849,-2.1022,.2288;-1.9596,3.7597,-1.7383;-1.6553,4.4507,-2.3366;.4191,1.382,1.1364;-.0012,.6206,1.6069;-2.7253,4.1131,-1.2733;.0087,1.5148,.0903;1.2538,-1.9947,-1.3649;.3987,-1.6284,-1.6653;2.8645,.5493,1.1608;3.6701,.8832,1.5669;1.8869,-2.0438,1.2014;2.2747,-2.8879,1.4583;-.3711,-.9636,2.2412;-.4891,-1.0416,3.1952;.4316,-1.4879,1.9987;-1.2295,-.8255,-1.8878;-1.7155,-1.02,-2.6971;-1.784,-1.1367,-1.1278;-.4236,1.6479,-1.106;-1.0053,2.4163,-1.3105;-.7865,.8265,-1.5083;2.8276,-.4193,1.2741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 45 598.8566878684 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) -0.0235175274 0.000000 0.974637 0.000000 0.961849 1.566083 0.000000 4.722006 4.145228 5.616766 0.000000 4.994708 4.944048 5.715768 4.463033 0.000000 4.170622 3.696148 4.845198 3.432828 2.325001 0.000000 5.650384 5.917751 6.387264 5.117453 6.822615 7.177233 0.000000 6.549613 6.816154 7.301449 5.661457 7.245837 7.789620 0.963386 0.000000 4.085998 3.573177 4.976108 1.006314 4.796512 3.816456 4.424417 5.077602 0.000000 3.414609 2.757681 4.241565 1.592881 4.827029 3.486463 4.987918 5.740825 0.988848 0.000000 5.816272 6.091787 6.466878 5.604395 7.593250 7.767538 0.963043 1.545858 4.811701 5.283289 0.000000 3.852260 3.603902 4.791988 1.777294 4.431413 3.988879 3.501037 4.156720 1.131577 1.760606 4.010583 0.000000 4.120366 4.022550 4.827897 4.058750 0.962059 1.654448 6.601374 7.137947 4.284307 4.152869 7.290151 3.998044 0.000000 3.505755 3.599010 4.240662 4.106046 1.563967 2.338001 5.882044 6.451773 4.112498 3.990632 6.548095 3.621316 0.977580 0.000000 5.712087 5.076901 6.569842 1.593784 4.152119 3.048031 6.479450 6.919659 2.583400 2.901135 7.061945 3.199085 3.930048 4.337006 0.000000 6.636401 5.963063 7.479363 2.323363 4.896446 3.826751 7.133874 7.504988 3.317085 3.680929 7.707136 3.998205 4.766125 5.239992 0.961964 0.000000 4.432273 3.765921 5.063342 3.275890 3.281227 0.995122 7.557598 8.200187 3.727527 3.290604 8.081009 4.174400 2.643723 3.256591 2.771540 3.446806 0.000000 5.033736 4.370275 5.544928 4.187419 3.698829 1.573894 8.505201 9.148895 4.666818 4.184688 9.026377 5.137159 3.132221 3.855249 3.500128 4.022446 0.963858 0.000000 2.807838 1.864247 3.388729 3.007877 4.954676 3.094057 6.377247 7.205600 2.710554 1.746114 6.608047 3.303504 4.087495 4.036748 3.731706 4.494095 2.710420 3.363967 0.000000 3.431010 2.462559 3.830114 3.583043 5.840127 3.827607 7.039478 7.882059 3.307198 2.350259 7.179025 4.052583 4.974016 4.975645 4.232809 4.863663 3.259557 3.750237 0.964430 0.000000 3.280826 2.408605 3.871178 2.983128 4.342947 2.254087 6.871708 7.643149 2.996708 2.187833 7.214059 3.582909 3.499606 3.666902 3.282030 4.036921 1.750044 2.376833 0.988912 1.574255 0.000000 2.655649 3.154529 3.390672 4.494852 3.292636 3.821437 4.645359 5.312368 4.091083 3.976520 5.196583 3.304971 2.794172 1.828990 5.286318 6.233855 4.554053 5.265911 4.219550 5.141195 4.278236 0.000000 3.204330 3.873920 3.762609 5.420422 3.754408 4.614560 4.881000 5.482892 5.002182 4.914714 5.421738 4.143326 3.397279 2.429904 6.190500 7.127990 5.405883 6.056271 5.118333 6.018620 5.184575 0.963816 0.000000 1.685420 2.299886 2.401847 4.557351 3.862794 3.847833 4.937418 5.718130 4.040363 3.707433 5.335454 3.424596 3.165609 2.301088 5.448807 6.410089 4.441150 5.121376 3.657398 4.513800 3.848077 0.990927 1.575125 0.000000 3.986027 4.045654 4.909906 2.932046 4.314929 4.504475 2.686753 3.299583 2.410211 2.931447 3.376790 1.278907 4.018620 3.423943 4.142093 4.948496 4.928582 5.867744 4.245758 5.073262 4.494890 2.716353 3.364268 3.099252 0.000000 4.460873 4.617174 5.320795 3.648353 5.223035 5.479293 1.702472 2.369478 3.014275 3.569814 2.416355 1.950107 4.956131 4.296128 4.956648 5.699939 5.879316 6.823443 4.943704 5.703024 5.315842 3.300417 3.772927 3.641896 0.985185 0.000000 3.393820 3.623977 4.291056 3.458148 3.836380 4.207369 3.167456 3.817864 2.959143 3.219212 3.823067 1.913497 3.484592 2.730532 4.531089 5.414926 4.767365 5.654079 4.175602 5.069620 4.374859 1.751950 2.384462 2.234704 0.984034 1.616941 0.000000 5.430298 4.754582 6.224857 2.154849 3.765715 2.287082 7.032467 7.539947 3.010686 3.032178 7.606962 3.617804 3.453014 4.000258 0.975891 1.578587 1.878608 2.536489 3.385722 3.883042 2.721743 5.159758 6.063920 5.248932 4.528636 5.423263 4.728163 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:-.1773,-2.4753,1.4022;.4676,-1.8259,1.7372;-.0525,-3.2952,1.8894;.459,2.0902,.3779;1.4256,-.6888,-2.978;2.5075,-.3216,-.9531;-4.5013,.8859,.0121;-5.0803,1.3966,-.5642;-.2254,1.5809,.9117;.2805,.9084,1.4309;-4.9687,.7748,.8467;-1.0157,1.1056,.2558;1.4785,-.9868,-2.0648;.6098,-1.3686,-1.8298;1.7359,2.5821,-.4392;2.1359,3.4564,-.4703;3.0148,.1324,-.2273;3.9356,-.1377,-.3177;1.4618,-.2644,1.9583;1.8767,-.119,2.8167;2.1686,-.1854,1.2712;-.9616,-1.9198,-1.0734;-1.46,-2.606,-1.5313;-.7154,-2.2775,-.1827;-1.8855,.573,-.5157;-2.8386,.6795,-.2902;-1.6958,-.3578,-.7723;2.4414,1.9078,-.4469; 0.8023489 0.5021365 0.4350099 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= 3.01D-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 -688.660971741166 -688.660971741 1 6.864528066811e+02 -2.813938840945e+03 8.399918921818e+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. PT1224.800S Tue Aug 1 12:31:14 2023 -19.29420 -19.28298 -19.27032 -19.26911 -19.26900 -19.26724 -19.26296 -19.25653 -19.25198 -1.20193 -1.17270 -1.16637 -1.16001 -1.15871 -1.15031 -1.14577 -1.14086 -1.13494 -0.71158 -0.70341 -0.69739 -0.69325 -0.68429 -0.68319 -0.67982 -0.67447 -0.67229 -0.66665 -0.58538 -0.57081 -0.56277 -0.54624 -0.54233 -0.52275 -0.51942 -0.50965 -0.49639 -0.47967 -0.47370 -0.46976 -0.46679 -0.46199 -0.45768 -0.45070 -0.44762 -0.12913 -0.10147 -0.09069 -0.08801 -0.06894 -0.05865 -0.05212 -0.03632 -0.01666 -0.00970 -0.00420 -0.00251 0.00334 0.00778 0.01134 0.01697 0.01956 0.02891 0.03441 0.04789 0.05331 0.05998 0.06298 0.06670 0.07096 0.08711 0.09104 0.09516 0.10246 0.10854 0.11593 0.11713 0.11910 0.12591 0.13163 0.13565 0.14315 0.14832 0.15821 0.16114 0.16469 0.17257 0.17817 0.18675 0.19373 0.20532 0.21181 0.23148 0.23719 0.26310 0.27654 0.28960 0.31896 0.32979 0.33310 0.36573 0.38049 0.38774 0.39364 0.39823 0.40078 0.41909 0.42804 0.44266 0.45195 0.45640 0.46180 0.47616 0.48465 0.49838 0.51969 0.52551 0.53684 0.55935 0.78858 0.79368 0.80309 0.80938 0.83114 0.83321 0.85728 0.86051 0.86442 0.87546 0.87955 0.88664 0.89262 0.91012 0.91454 0.92367 0.92636 0.93067 0.94270 0.94404 0.95357 0.95573 0.96679 0.97757 0.98996 1.00333 1.03310 1.07297 1.09916 1.11591 1.12413 1.14374 1.14768 1.15202 1.15784 1.17318 1.17563 1.19446 1.20595 1.22512 1.23580 1.23966 1.25511 1.27347 1.27832 1.30032 1.31792 1.32709 1.34347 1.35004 1.37053 1.38234 1.39373 1.40840 1.42822 1.43595 1.44647 1.46047 1.47923 1.48809 1.50501 1.52394 1.53790 1.56788 1.58006 1.59397 1.62228 1.65567 1.67914 1.72102 1.72996 1.78317 1.80956 1.84762 1.87897 1.89046 1.89821 1.90684 1.91279 1.91779 1.95046 2.00090 2.07451 2.12103 2.14374 2.15704 2.16572 2.16666 2.20817 2.21663 2.22078 2.23650 2.24460 2.26676 2.33130 2.33364 2.35225 2.41373 2.43001 2.43332 2.44746 2.50136 2.51564 2.53241 2.54806 2.56721 2.62759 2.65440 2.66036 2.67787 2.70563 2.73895 2.92920 2.95049 2.95524 2.96769 2.98446 2.98682 2.99624 2.99765 3.00147 3.00704 3.01345 3.01984 3.02873 3.03860 3.06982 3.08156 3.15028 3.15242 3.15662 3.17523 3.17658 3.18207 3.19818 3.21821 3.22083 3.23210 3.51942 3.55700 3.56028 3.57536 3.57742 3.60262 3.60412 3.61082 3.62941 3.70366 3.72080 3.74795 3.75810 3.75919 3.77802 3.78566 3.78887 3.79903 3.81249 4.80210 4.82655 4.82814 4.84730 4.86290 4.88915 4.89690 4.90600 4.94422 5.20478 5.23646 5.23759 5.25806 5.27195 5.31159 5.33329 5.36769 5.48570 5.50168 5.52123 5.53344 5.54224 5.55425 5.55478 5.56580 5.61570 5.83713 49.71573 49.73105 49.74709 49.76167 49.76740 49.78661 49.79125 49.79840 49.81220 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 -0.672845 0.369282 0.325045 0.441013 0.294653 0.444413 -0.623731 0.308337 -0.634703 0.400311 0.310783 0.545386 -0.678114 0.391262 -0.653909 0.335189 -0.744600 0.327165 -0.707409 0.321433 0.387511 -0.716044 0.318312 0.407176 -0.768286 0.511648 0.405513 0.355208 1.00000 -0.3351 -0.3925 1.0833 1.2000 -0.2885 -34.5149 -38.6996 1.4749 3.3891 -1.9291 24.2125 -10.0139 -14.1986 1.4749 3.3891 -1.9291 -115.1812 -9.2905 4.1211 2.3912 61.6863 7.8067 15.8979 -23.1109 3.7022 -10.7241 -330.6862 -550.0933 -364.2324 -242.5313 -49.4218 138.5181 -77.3481 30.4753 -1.9816 -303.7206 -282.9609 -196.5442 -16.0760 31.2628 -1.1378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF107 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6609717 RMSD=9.697e-10 Dipole=-0.394371,0.0370204,0.2568911 Quadrupole=-0.002147,3.0999736,-3.0978266,-8.3021633,8.2725305,-10.3972259 PG=C01 [X(H19O9)] 0 -2.4311216412 -1.450627746 0.3964402416 0 -1.8232937753 -1.3998286073 1.1566258471 0 -3.1437109638 -2.0542511524 0.6266775642 0 1.4081790332 1.1963542256 1.1384613599 0 1.8897013762 -1.8632827337 -2.0748574349 0 1.6848814284 -2.1021568541 0.228752235 0 -1.9595906395 3.7596848357 -1.7383050507 0 -1.6553044737 4.450714172 -2.3366363727 0 0.4191426347 1.382016534 1.1363747741 0 -0.0012059718 0.6205898518 1.6068614477 0 -2.7253038946 4.1130556204 -1.2732625604 0 0.0086551533 1.5147820503 0.0902680649 0 1.253845496 -1.9946667443 -1.3649392626 0 0.3986901186 -1.6284158658 -1.6653248527 0 2.864538201 0.5493094908 1.1607546436 0 3.6701264449 0.8831845986 1.5668705963 0 1.8868964784 -2.0437577431 1.201401558 0 2.2747421457 -2.8879140796 1.4583013779 0 -0.3710975042 -0.9636224337 2.2411839956 0 -0.4890740263 -1.0416146437 3.1951878129 0 0.4315828754 -1.4879029804 1.998736667 0 -1.2295114257 -0.8255074871 -1.8878169454 0 -1.7154637232 -1.0199843421 -2.6971191843 0 -1.7840403456 -1.1367004033 -1.1278216691 0 -0.423602913 1.6479174828 -1.1059889944 0 -1.0053247321 2.4162764342 -1.3104709124 0 -0.7864990921 0.8264722829 -1.5083036333 0 2.8275923199 -0.4192673475 1.2741407666 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 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:-2.4311,-1.4506,.3964;-1.8233,-1.3998,1.1566;-3.1437,-2.0543,.6267;1.4082,1.1964,1.1385;1.8897,-1.8633,-2.0749;1.6849,-2.1022,.2288;-1.9596,3.7597,-1.7383;-1.6553,4.4507,-2.3366;.4191,1.382,1.1364;-.0012,.6206,1.6069;-2.7253,4.1131,-1.2733;.0087,1.5148,.0903;1.2538,-1.9947,-1.3649;.3987,-1.6284,-1.6653;2.8645,.5493,1.1608;3.6701,.8832,1.5669;1.8869,-2.0438,1.2014;2.2747,-2.8879,1.4583;-.3711,-.9636,2.2412;-.4891,-1.0416,3.1952;.4316,-1.4879,1.9987;-1.2295,-.8255,-1.8878;-1.7155,-1.02,-2.6971;-1.784,-1.1367,-1.1278;-.4236,1.6479,-1.106;-1.0053,2.4163,-1.3105;-.7865,.8265,-1.5083;2.8276,-.4193,1.2741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 45 598.8566878684 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) -0.0235175274 0.000000 0.974637 0.000000 0.961849 1.566083 0.000000 4.722006 4.145228 5.616766 0.000000 4.994708 4.944048 5.715768 4.463033 0.000000 4.170622 3.696148 4.845198 3.432828 2.325001 0.000000 5.650384 5.917751 6.387264 5.117453 6.822615 7.177233 0.000000 6.549613 6.816154 7.301449 5.661457 7.245837 7.789620 0.963386 0.000000 4.085998 3.573177 4.976108 1.006314 4.796512 3.816456 4.424417 5.077602 0.000000 3.414609 2.757681 4.241565 1.592881 4.827029 3.486463 4.987918 5.740825 0.988848 0.000000 5.816272 6.091787 6.466878 5.604395 7.593250 7.767538 0.963043 1.545858 4.811701 5.283289 0.000000 3.852260 3.603902 4.791988 1.777294 4.431413 3.988879 3.501037 4.156720 1.131577 1.760606 4.010583 0.000000 4.120366 4.022550 4.827897 4.058750 0.962059 1.654448 6.601374 7.137947 4.284307 4.152869 7.290151 3.998044 0.000000 3.505755 3.599010 4.240662 4.106046 1.563967 2.338001 5.882044 6.451773 4.112498 3.990632 6.548095 3.621316 0.977580 0.000000 5.712087 5.076901 6.569842 1.593784 4.152119 3.048031 6.479450 6.919659 2.583400 2.901135 7.061945 3.199085 3.930048 4.337006 0.000000 6.636401 5.963063 7.479363 2.323363 4.896446 3.826751 7.133874 7.504988 3.317085 3.680929 7.707136 3.998205 4.766125 5.239992 0.961964 0.000000 4.432273 3.765921 5.063342 3.275890 3.281227 0.995122 7.557598 8.200187 3.727527 3.290604 8.081009 4.174400 2.643723 3.256591 2.771540 3.446806 0.000000 5.033736 4.370275 5.544928 4.187419 3.698829 1.573894 8.505201 9.148895 4.666818 4.184688 9.026377 5.137159 3.132221 3.855249 3.500128 4.022446 0.963858 0.000000 2.807838 1.864247 3.388729 3.007877 4.954676 3.094057 6.377247 7.205600 2.710554 1.746114 6.608047 3.303504 4.087495 4.036748 3.731706 4.494095 2.710420 3.363967 0.000000 3.431010 2.462559 3.830114 3.583043 5.840127 3.827607 7.039478 7.882059 3.307198 2.350259 7.179025 4.052583 4.974016 4.975645 4.232809 4.863663 3.259557 3.750237 0.964430 0.000000 3.280826 2.408605 3.871178 2.983128 4.342947 2.254087 6.871708 7.643149 2.996708 2.187833 7.214059 3.582909 3.499606 3.666902 3.282030 4.036921 1.750044 2.376833 0.988912 1.574255 0.000000 2.655649 3.154529 3.390672 4.494852 3.292636 3.821437 4.645359 5.312368 4.091083 3.976520 5.196583 3.304971 2.794172 1.828990 5.286318 6.233855 4.554053 5.265911 4.219550 5.141195 4.278236 0.000000 3.204330 3.873920 3.762609 5.420422 3.754408 4.614560 4.881000 5.482892 5.002182 4.914714 5.421738 4.143326 3.397279 2.429904 6.190500 7.127990 5.405883 6.056271 5.118333 6.018620 5.184575 0.963816 0.000000 1.685420 2.299886 2.401847 4.557351 3.862794 3.847833 4.937418 5.718130 4.040363 3.707433 5.335454 3.424596 3.165609 2.301088 5.448807 6.410089 4.441150 5.121376 3.657398 4.513800 3.848077 0.990927 1.575125 0.000000 3.986027 4.045654 4.909906 2.932046 4.314929 4.504475 2.686753 3.299583 2.410211 2.931447 3.376790 1.278907 4.018620 3.423943 4.142093 4.948496 4.928582 5.867744 4.245758 5.073262 4.494890 2.716353 3.364268 3.099252 0.000000 4.460873 4.617174 5.320795 3.648353 5.223035 5.479293 1.702472 2.369478 3.014275 3.569814 2.416355 1.950107 4.956131 4.296128 4.956648 5.699939 5.879316 6.823443 4.943704 5.703024 5.315842 3.300417 3.772927 3.641896 0.985185 0.000000 3.393820 3.623977 4.291056 3.458148 3.836380 4.207369 3.167456 3.817864 2.959143 3.219212 3.823067 1.913497 3.484592 2.730532 4.531089 5.414926 4.767365 5.654079 4.175602 5.069620 4.374859 1.751950 2.384462 2.234704 0.984034 1.616941 0.000000 5.430298 4.754582 6.224857 2.154849 3.765715 2.287082 7.032467 7.539947 3.010686 3.032178 7.606962 3.617804 3.453014 4.000258 0.975891 1.578587 1.878608 2.536489 3.385722 3.883042 2.721743 5.159758 6.063920 5.248932 4.528636 5.423263 4.728163 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:-.1773,-2.4753,1.4022;.4676,-1.8259,1.7372;-.0525,-3.2952,1.8894;.459,2.0902,.3779;1.4256,-.6888,-2.978;2.5075,-.3216,-.9531;-4.5013,.8859,.0121;-5.0803,1.3966,-.5642;-.2254,1.5809,.9117;.2805,.9084,1.4309;-4.9687,.7748,.8467;-1.0157,1.1056,.2558;1.4785,-.9868,-2.0648;.6098,-1.3686,-1.8298;1.7359,2.5821,-.4392;2.1359,3.4564,-.4703;3.0148,.1324,-.2273;3.9356,-.1377,-.3177;1.4618,-.2644,1.9583;1.8767,-.119,2.8167;2.1686,-.1854,1.2712;-.9616,-1.9198,-1.0734;-1.46,-2.606,-1.5313;-.7154,-2.2775,-.1827;-1.8855,.573,-.5157;-2.8386,.6795,-.2902;-1.6958,-.3578,-.7723;2.4414,1.9078,-.4469; 0.8023489 0.5021365 0.4350099 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= 1.87D-04 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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668969872530 -688.687214602413 -0.018244729883 -688.687291723313 -0.000077120900 -688.687330877127 -0.000039153814 -688.687341997839 -0.000011120712 -688.687342113564 -0.000000115725 -688.687342166284 -0.000000052720 -688.687342167128 -0.000000000845 -688.687342167203 -0.000000000075 -688.687342167 9 6.863869369532e+02 -2.813947452848e+03 8.400400033867e+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. PT1224.500S Tue Aug 1 12:33:47 2023 -19.29476 -19.28191 -19.27033 -19.26880 -19.26827 -19.26809 -19.26311 -19.25633 -19.25202 -1.20151 -1.17117 -1.16579 -1.15900 -1.15746 -1.14959 -1.14511 -1.13962 -1.13389 -0.71114 -0.70276 -0.69596 -0.69279 -0.68307 -0.68224 -0.67878 -0.67330 -0.67108 -0.66567 -0.58556 -0.57055 -0.56269 -0.54664 -0.54212 -0.52315 -0.51958 -0.50980 -0.49768 -0.47937 -0.47472 -0.46937 -0.46750 -0.46313 -0.45872 -0.45141 -0.44853 -0.12995 -0.10242 -0.09170 -0.08907 -0.07024 -0.05956 -0.05302 -0.03742 -0.01863 -0.01026 -0.00489 -0.00364 0.00252 0.00690 0.01023 0.01601 0.01871 0.02768 0.03273 0.04610 0.04981 0.05780 0.06027 0.06437 0.06864 0.08410 0.08733 0.09313 0.09842 0.10525 0.11193 0.11268 0.11549 0.12318 0.12894 0.13098 0.13998 0.14571 0.15380 0.15727 0.16176 0.16567 0.17442 0.18129 0.18679 0.19593 0.20788 0.22467 0.22959 0.24950 0.26774 0.27827 0.30121 0.31619 0.32201 0.34638 0.35179 0.35866 0.36451 0.37312 0.37442 0.37915 0.39096 0.40027 0.40273 0.41436 0.42550 0.42955 0.43721 0.43939 0.45707 0.46432 0.47058 0.47563 0.48405 0.49584 0.50067 0.51295 0.51375 0.52872 0.54668 0.55126 0.55956 0.57847 0.58393 0.59799 0.62328 0.62841 0.63708 0.64199 0.65383 0.65798 0.66461 0.67815 0.68988 0.70692 0.71440 0.72375 0.72873 0.73386 0.73951 0.74580 0.75518 0.76725 0.76888 0.78089 0.78808 0.78898 0.79310 0.80228 0.81153 0.81661 0.82683 0.83945 0.84786 0.85552 0.85707 0.86298 0.86613 0.87493 0.89035 0.89862 0.91439 0.91797 0.92833 0.93520 0.93737 0.93953 0.95757 0.96218 0.97853 0.98732 0.99488 0.99841 1.01405 1.02127 1.03014 1.03422 1.03746 1.04452 1.05456 1.05764 1.07117 1.07350 1.08011 1.08968 1.09168 1.10825 1.11428 1.11968 1.13090 1.13741 1.15353 1.16384 1.17695 1.18526 1.20067 1.20736 1.22047 1.23059 1.23589 1.24352 1.25286 1.26371 1.26853 1.29513 1.30677 1.31872 1.33752 1.35850 1.36465 1.38369 1.38769 1.40269 1.40671 1.41529 1.42211 1.43803 1.44663 1.45234 1.46005 1.47771 1.49288 1.49555 1.51118 1.53929 1.55084 1.55983 1.58633 1.60997 1.61108 1.62764 1.65058 1.67784 1.68106 1.74224 1.75794 1.81817 1.82654 1.86574 1.91293 1.95839 1.99747 2.02040 2.03517 2.07177 2.09557 2.11325 2.11866 2.12500 2.15475 2.18170 2.56434 2.58502 2.59491 2.60370 2.61103 2.61953 2.63210 2.64443 2.65122 2.67839 2.70625 2.72333 2.73702 2.76407 2.81243 2.83218 2.85247 2.86382 2.90430 2.91957 2.93659 2.97487 2.98763 3.02944 3.03572 3.06529 3.08148 3.08579 3.09468 3.10544 3.11920 3.13900 3.14361 3.15535 3.16563 3.18140 3.19112 3.20085 3.20353 3.20795 3.22456 3.23199 3.24783 3.25628 3.26445 3.26571 3.28065 3.28901 3.30051 3.31394 3.31953 3.32826 3.34406 3.35418 3.36020 3.36883 3.38022 3.39419 3.39844 3.41214 3.42531 3.44204 3.46550 3.48842 3.56167 3.64800 3.65174 3.68373 3.70619 3.72946 3.75369 3.76186 3.79552 3.82894 3.85173 3.85531 3.87293 3.87742 3.88227 3.89415 3.91041 3.94240 3.95696 3.97950 3.98566 4.00291 4.00607 4.01923 4.02936 4.05839 4.08775 4.09656 4.13918 4.16586 4.16745 4.21780 4.23882 4.25183 4.25941 4.27195 4.29415 4.30265 4.35868 4.44711 4.49002 4.50250 4.51025 4.52245 4.52944 4.53806 4.63766 4.65194 4.67290 4.68183 4.69861 4.71230 4.72884 4.73641 4.75057 4.76118 4.77470 4.87851 4.92576 4.93430 4.95214 4.95366 4.99906 5.01756 5.02732 5.03743 5.05224 5.06581 5.07293 5.08607 5.09738 5.10141 5.10419 5.10629 5.12280 5.12996 5.13518 5.13940 5.14303 5.15814 5.16920 5.19187 5.20289 5.22320 5.23295 5.24391 5.25027 5.25956 5.27449 5.29621 5.30439 5.31572 5.32185 5.32805 5.33564 5.34373 5.35605 5.35816 5.36624 5.40057 5.40995 5.41480 5.42234 5.43705 5.44781 5.45132 5.45645 5.45953 5.46590 5.47196 5.48581 5.51943 5.54674 5.56816 5.58159 5.58748 5.61524 5.64230 5.64761 5.65724 5.66427 5.67474 5.68311 5.68665 5.70047 5.73533 5.75275 5.77724 6.54971 6.72581 6.78866 6.79501 6.81995 6.82886 6.85696 6.86089 6.86847 6.88271 6.88405 6.89473 6.89709 6.90978 6.92077 6.95497 6.95998 6.99954 7.02400 14.19909 14.21635 14.22013 14.22181 14.22634 14.23158 14.23565 14.24184 14.24255 14.25343 14.25729 14.25945 14.26983 14.27682 14.28529 14.30180 14.31371 14.32299 14.32569 14.33707 14.34246 14.34487 14.35309 14.36260 14.38459 14.39757 14.44070 14.52822 14.53244 14.53975 14.54345 14.55485 14.56067 14.56446 14.57420 14.66815 14.83302 14.87910 14.89062 14.90405 14.90900 14.93388 14.95453 14.95614 14.96242 49.83382 49.85139 49.86135 49.87632 49.88940 49.89935 49.92623 49.93692 49.95390 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 -0.620663 0.372645 0.256381 0.488559 0.237689 0.481872 -0.504749 0.252224 -0.753359 0.438458 0.251391 0.655953 -0.622739 0.389951 -0.603985 0.264644 -0.734518 0.282776 -0.712119 0.280291 0.435665 -0.701044 0.271112 0.441643 -0.786912 0.475492 0.411415 0.351927 1.00000 -0.4241 -0.2911 1.0176 1.1402 -1.1132 -34.4009 -38.6058 1.4622 3.2776 -1.8778 23.5934 -9.6943 -13.8991 1.4622 3.2776 -1.8778 -111.6800 -8.1284 4.2576 2.0083 59.4791 6.9975 15.3175 -22.3764 3.3139 -10.0913 -361.0368 -550.5397 -365.5316 -235.6489 -46.7888 136.7314 -76.2692 29.6584 -1.2869 -306.5128 -282.6666 -196.0277 -15.8265 29.8506 -1.2511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF107 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6873422 RMSD=6.098e-09 Dipole=-0.3747802,0.0863253,0.230909 Quadrupole=0.0282184,3.0287442,-3.0569626,-8.0746517,8.0950439,-10.1139175 PG=C01 [X(H19O9)] 0 -2.4311216412 -1.450627746 0.3964402416 0 -1.8232937753 -1.3998286073 1.1566258471 0 -3.1437109638 -2.0542511524 0.6266775642 0 1.4081790332 1.1963542256 1.1384613599 0 1.8897013762 -1.8632827337 -2.0748574349 0 1.6848814284 -2.1021568541 0.228752235 0 -1.9595906395 3.7596848357 -1.7383050507 0 -1.6553044737 4.450714172 -2.3366363727 0 0.4191426347 1.382016534 1.1363747741 0 -0.0012059718 0.6205898518 1.6068614477 0 -2.7253038946 4.1130556204 -1.2732625604 0 0.0086551533 1.5147820503 0.0902680649 0 1.253845496 -1.9946667443 -1.3649392626 0 0.3986901186 -1.6284158658 -1.6653248527 0 2.864538201 0.5493094908 1.1607546436 0 3.6701264449 0.8831845986 1.5668705963 0 1.8868964784 -2.0437577431 1.201401558 0 2.2747421457 -2.8879140796 1.4583013779 0 -0.3710975042 -0.9636224337 2.2411839956 0 -0.4890740263 -1.0416146437 3.1951878129 0 0.4315828754 -1.4879029804 1.998736667 0 -1.2295114257 -0.8255074871 -1.8878169454 0 -1.7154637232 -1.0199843421 -2.6971191843 0 -1.7840403456 -1.1367004033 -1.1278216691 0 -0.423602913 1.6479174828 -1.1059889944 0 -1.0053247321 2.4162764342 -1.3104709124 0 -0.7864990921 0.8264722829 -1.5083036333 0 2.8275923199 -0.4192673475 1.2741407666