Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization basicity/ CONF30 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:-2.4021,-.4418,-.137;-2.7313,.4883,-.2793;-3.1748,-1.0122,-.0917;1.8062,.9819,.842;2.153,-2.5495,-1.5096;.7711,-3.2706,2.1935;-2.9614,2.0478,-.6644;-2.1099,2.4319,-.9134;.9267,1.4317,1.0781;.2099,.6618,1.4991;-3.3934,2.6711,-.0759;.5638,1.8184,.2439;1.7114,-1.9743,-.8796;.9684,-1.549,-1.3517;3.0147,.1799,.3254;2.7237,-.6424,-.1101;.8978,-2.4117,1.7868;1.1899,-2.5467,.8727;-.573,-.2535,1.9219;-1.3245,-.384,1.3085;-.0809,-1.1156,1.9803;-.444,-.5831,-1.9827;-.766,-.8153,-2.8584;-1.2127,-.6687,-1.3704;-.1143,2.1178,-1.3067;.3739,2.7181,-1.8774;-.1306,1.2455,-1.7455;3.6861,-.0555,.9705; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228771/Gau-25593.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228771/" 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/ CONF30 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 1 2 4 4 5 6 7 7 9 9 10 12 13 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 25 14 16 18 22 16 28 18 21 20 21 23 24 27 26 27 0.9969 0.9615 1.8039 1.7284 1.6227 1.0158 1.5395 0.9605 0.9588 0.9668 0.9599 1.133 0.9885 1.2765 1.7187 0.9776 1.8414 1.9158 1.8238 0.975 0.9604 0.9691 1.6356 0.9788 0.9944 0.9615 0.9865 1.8704 0.9614 0.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 20 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 13 6 6 18 13 10 10 20 1 14 14 14 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 20 24 20 24 24 8 11 11 10 12 12 14 16 18 16 18 18 16 28 28 15 18 21 21 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 107.1444 106.3658 104.3506 117.4733 120.5833 99.4974 108.5499 122.8483 107.2275 109.4679 107.1484 110.3145 107.0502 117.0294 123.1023 107.7487 111.3923 89.057 110.7892 116.8124 107.5727 163.9068 108.3655 125.4961 113.7313 154.5777 111.0384 109.733 107.5279 164.8117 116.5195 110.0451 110.1291 106.464 114.0675 97.8581 116.3536 104.852 107.4249 158.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 9 9 13 17 1 1 9 9 9 13 17 1 2 4 10 12 14 21 24 2 4 10 12 14 21 24 7 15 19 25 22 19 22 7 15 19 25 22 19 22 4 6 5 1 4 4 4 4 6 5 1 4 4 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.5447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.485 176.6739 170.6755 171.198 169.2934 168.0258 172.1463 171.8582 180.3367 189.2949 183.7987 173.305 188.4779 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 3 20 20 24 24 2 3 24 2 2 2 3 3 3 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 16 16 16 18 18 18 5 14 18 5 14 16 4 28 6 21 6 6 18 18 10 21 14 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 19 19 22 22 22 25 25 7 7 7 7 7 7 20 20 20 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 16 16 16 18 18 18 16 16 18 18 19 19 19 19 20 20 27 27 27 27 27 8 11 8 11 8 11 19 19 19 14 23 27 14 23 27 14 23 27 16 28 16 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 23 24 27 15 15 15 17 17 17 13 13 13 13 10 20 10 20 1 1 25 25 25 22 22 -165.1097 70.5954 65.0269 -59.2681 -36.9326 -161.2275 -77.7551 162.3123 30.3668 142.8422 -84.2538 31.6335 -96.4369 36.467 152.3544 34.6704 167.5744 -76.5382 41.2762 -81.7233 -75.59 161.4105 -113.221 4.559 3.427 121.207 -60.3006 56.4071 -175.2602 -58.5525 10.2951 132.5236 -122.5334 137.8001 -99.9714 4.9716 -128.9743 -6.7459 98.1971 155.1872 34.5961 -77.5992 165.0279 -65.8251 42.8981 9.5992 138.3793 177.6473 33.1322 163.9346 -78.8914 -58.9058 58.2682 24.4843 -95.5717 -87.2272 139.5741 27.5509 48.8313 173.2038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 624.1778740118 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= 2.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 63 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00088 0.00102 0.00167 0.00273 0.00300 0.00389 0.00449 0.00576 0.00594 0.00651 0.00942 0.01146 0.01406 0.01473 0.01658 0.01725 0.01980 0.02227 0.02449 0.02611 0.03056 0.03445 0.03686 0.03828 0.04083 0.04242 0.04317 0.04485 0.04904 0.05106 0.05358 0.05661 0.05758 0.05887 0.06220 0.06494 0.06715 0.06921 0.07346 0.07779 0.07889 0.08097 0.08741 0.08759 0.09072 0.09612 0.10344 0.11072 0.11319 0.12301 0.12691 0.13160 0.14087 0.16074 0.16196 0.17860 0.20477 0.27698 0.41985 0.43412 0.46330 0.47119 0.48328 0.48935 0.49830 0.50841 0.51473 0.52245 0.54690 0.55039 0.55181 0.55314 0.55456 0.55486 0.56338 0.59019 0.99556 -4.28912637e-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 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 1.88242 1.82272 3.23352 3.41589 3.11443 1.87099 3.17289 1.82194 1.81828 1.83915 1.81777 2.48397 1.84974 2.11097 3.46011 1.85342 3.58720 3.48963 3.49100 1.83888 1.81751 1.84590 2.98084 1.87392 1.90454 1.82368 1.86003 3.59246 1.82218 1.84822 1.87982 1.87567 1.79732 2.05283 2.11440 1.71710 1.97699 2.30904 1.89816 1.94649 1.84870 1.97324 1.86188 2.09086 2.07624 1.88975 1.87693 1.65144 2.03128 2.28206 1.89781 2.72457 1.90447 2.21485 2.01331 2.76007 1.91043 1.91722 1.87578 2.90857 1.99654 1.96346 1.90723 1.84975 1.97566 1.75689 2.06174 1.81197 1.87456 2.73388 2.88454 3.05316 3.10115 2.93859 2.98925 3.07629 2.90451 2.99198 2.90794 3.15096 3.34459 3.23181 2.96400 3.29080 -2.83673 0.88691 1.14658 -1.41297 -0.59250 3.13113 -1.49252 2.66778 0.36662 2.47518 -1.49542 0.52972 -1.70127 0.61131 2.63645 0.57722 2.88981 -1.36824 0.65696 -2.05334 -1.41567 2.15723 -2.07815 -0.03561 -0.01021 2.03234 -0.97109 1.06068 -3.01443 -0.98266 0.05732 2.18239 -2.20088 2.36187 -1.79624 0.10368 -2.20590 -0.08083 1.81909 2.83376 0.69563 -1.22752 -2.67059 -0.55421 1.38001 0.14489 2.93172 -2.89675 -0.27584 1.87930 -2.38451 -0.64708 1.37229 0.64213 -1.43933 -1.67353 2.36260 0.39604 0.91189 3.10868 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00000 -0.00043 0.00019 -0.00029 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00024 -0.00001 -0.00021 0.00018 0.00000 0.00001 -0.00012 -0.00005 -0.00002 -0.00001 0.00002 0.00001 0.00005 -0.00000 -0.00000 -0.00003 0.00023 0.00000 -0.00000 0.00003 0.00016 0.00001 -0.00011 -0.00007 0.00002 -0.00014 -0.00007 0.00006 0.00000 -0.00005 -0.00006 -0.00003 -0.00004 -0.00019 -0.00012 -0.00013 0.00053 -0.00004 0.00002 0.00003 0.00007 -0.00003 -0.00013 -0.00010 -0.00018 -0.00006 0.00009 -0.00004 0.00012 0.00007 0.00007 0.00003 0.00001 -0.00010 -0.00010 -0.00007 0.00004 -0.00003 -0.00017 0.00013 -0.00010 0.00009 0.00004 0.00003 0.00029 -0.00020 -0.00010 0.00004 0.00007 0.00014 -0.00009 -0.00012 -0.00015 -0.00011 0.00020 -0.00016 0.00015 -0.00021 0.00010 0.00022 0.00013 0.00028 -0.00004 0.00013 -0.00000 0.00005 0.00021 0.00008 -0.00020 -0.00004 -0.00017 -0.00025 -0.00030 -0.00015 -0.00020 0.00007 0.00005 -0.00002 -0.00003 -0.00006 -0.00013 0.00001 -0.00006 -0.00006 0.00009 0.00002 -0.00026 -0.00011 -0.00018 0.00026 0.00041 0.00034 0.00006 0.00024 0.00020 -0.00010 -0.00038 -0.00035 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1.89784 2.72464 1.90442 2.21482 2.01316 2.75981 1.91039 1.91738 1.87575 2.90867 1.99661 1.96361 1.90722 1.84976 1.97554 1.75676 2.06156 1.81199 1.87453 2.73370 2.88467 3.05305 3.10125 2.93867 2.98941 3.07659 2.90427 2.99185 2.90798 3.15105 3.34473 3.23179 2.96387 3.29065 -2.83669 0.88733 1.14659 -1.41257 -0.59252 3.13150 -1.49231 2.66789 0.36699 2.47498 -1.49537 0.52960 -1.70124 0.61159 2.63656 0.57689 2.88973 -1.36849 0.65666 -2.05363 -1.41582 2.15708 -2.07812 -0.03552 -0.01030 2.03230 -0.97109 1.06054 -3.01432 -0.98269 0.05731 2.18255 -2.20077 2.36157 -1.79637 0.10349 -2.20557 -0.08032 1.81954 2.83375 0.69592 -1.22730 -2.67064 -0.55452 1.37966 0.14479 2.93162 -2.89666 -0.27611 1.87947 -2.38433 -0.64662 1.37277 0.64198 -1.43963 -1.67364 2.36249 0.39603 0.91211 3.10868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001597 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.923933e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 25 14 16 18 22 16 28 18 21 20 21 23 24 27 26 27 0.9961 0.9645 1.7111 1.8076 1.6481 0.9901 1.679 0.9641 0.9622 0.9732 0.9619 1.3145 0.9788 1.1171 1.831 0.9808 1.8983 1.8466 1.8474 0.9731 0.9618 0.9768 1.5774 0.9916 1.0078 0.9651 0.9843 1.901 0.9643 0.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 20 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 13 6 6 18 13 10 10 20 1 14 14 14 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 20 24 20 24 24 8 11 11 10 12 12 14 16 18 16 18 18 16 28 28 15 18 21 21 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 107.7056 107.4678 102.9791 117.6184 121.1462 98.3826 113.2733 132.298 108.7566 111.5258 105.9225 113.058 106.6781 119.7975 118.9599 108.2744 107.5404 94.6205 116.3837 130.7524 108.7366 156.1063 109.1178 126.9013 115.3544 158.1406 109.4595 109.8487 107.4741 166.6486 114.3932 112.4979 109.2764 105.983 113.1971 100.6624 118.1289 103.8182 107.4043 156.6396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 9 13 17 1 1 9 9 9 13 17 2 4 10 12 14 21 24 2 4 10 12 14 21 7 15 19 25 22 19 22 7 15 19 25 22 19 4 6 5 1 4 4 4 4 6 5 1 4 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9331 177.6825 168.3687 171.2715 176.2584 166.4162 171.4276 166.6127 180.5366 191.6309 185.1692 169.8245 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 3 20 20 24 24 2 3 24 2 2 2 3 3 3 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 16 16 16 18 18 18 5 14 18 5 14 16 4 28 6 21 6 6 18 18 10 21 14 23 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 19 19 22 22 22 25 7 7 7 7 7 7 20 20 20 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 16 16 16 18 18 18 16 16 18 18 19 19 19 19 20 20 27 27 27 27 8 11 8 11 8 11 19 19 19 14 23 27 14 23 27 14 23 27 16 28 16 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 23 24 27 15 15 15 17 17 17 13 13 13 13 10 20 10 20 1 1 25 25 25 22 -162.5324 50.8159 65.6944 -80.9573 -33.9477 179.4006 -85.5151 152.8525 21.0059 141.8175 -85.6813 30.3506 -97.4755 35.0257 151.0576 33.0725 165.5737 -78.3943 37.6408 -117.6475 -81.1118 123.5999 -119.0694 -2.0401 -0.585 116.4443 -55.6395 60.7723 -172.714 -56.3022 3.284 125.0415 -126.101 135.3255 -102.917 5.9405 -126.3889 -4.6314 104.2261 162.3626 39.8567 -70.3317 -153.0137 -31.754 79.0686 8.3018 167.9752 -165.9713 -15.8044 107.676 -136.6226 -37.0752 78.6263 36.7911 -82.4677 -95.886 135.367 22.6912 52.2476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261178813 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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3.062765 2.355988 3.080619 3.455758 3.893800 2.272576 3.845553 3.057032 3.919171 3.870939 5.135980 4.752133 4.067535 3.738466 4.433577 1.901046 2.447568 2.296783 0.978037 1.565412 0.000000 6.516114 6.805283 7.362200 2.419187 3.967306 4.845192 7.140246 6.492872 3.408016 4.096431 7.821971 3.813223 3.449149 3.951924 0.961784 1.572641 4.524068 4.004436 4.868258 5.492460 4.596709 5.156364 5.920751 5.624829 4.909060 5.050505 4.810672 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= 2.52D-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 6.76438396e-02 -2.61424761e-01 1.62132768e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002003746 -0.000039694 0.000958055 -0.001281383 -0.000213834 -0.000299193 -0.002300309 -0.001988000 0.000161602 -0.001536103 0.001015924 0.000213725 0.001388611 -0.002336022 -0.002258188 0.000167069 -0.003381727 0.001951905 0.000054275 -0.001988175 -0.000050161 0.004079821 0.001929137 -0.001409633 0.001157160 0.002130852 0.000075033 0.000441583 0.000696357 -0.000492723 -0.002419687 0.002691005 0.001378655 0.000260853 0.000243941 0.000388121 0.000696508 0.001554772 0.004852399 -0.002287837 0.000748164 -0.002422538 -0.000640076 0.001549770 -0.000042006 -0.000170696 -0.002811536 -0.001321404 -0.000501701 0.002204910 0.001278033 0.001846416 -0.000704110 -0.004058009 -0.001032154 -0.000855237 0.001800232 -0.001102992 -0.000727285 -0.000554146 -0.000886963 0.000605328 0.000127227 0.002984600 0.001973924 0.002289974 -0.000849839 -0.001017458 -0.003079667 -0.001947765 -0.000746655 0.000533117 -0.003060742 0.000621327 0.002962336 0.001262887 0.002329522 -0.002146191 0.000346974 -0.002933717 -0.002238789 0.003327744 -0.000551483 0.001402236 0.004852399 0.001801856 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662843063830 -688.662843306452 -0.000000242622 -688.662843306711 -0.000000000259 -688.662843309614 -0.000000002903 -688.662843309730 -0.000000000116 -688.662843309757 -0.000000000027 -688.662843310 6 6.864524871322e+02 -2.858463698877e+03 8.618367332798e+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) PT26189.500S Tue Aug 1 12:47:47 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 -0.760861 0.432326 0.330628 0.465152 0.322762 0.333111 -0.606129 0.335392 -0.643353 0.472946 0.308111 0.410760 -0.676580 0.353111 -0.627179 0.370463 -0.660910 0.354558 -0.646215 0.376568 0.433140 -0.664148 0.317494 0.374093 -0.659958 0.321860 0.335144 0.297714 1.00000 -19.29952 -19.29306 -19.28741 -19.28496 -19.28369 -19.27059 -19.26745 -19.26462 -19.25841 -1.20796 -1.18625 -1.17520 -1.17454 -1.16825 -1.16089 -1.15343 -1.14922 -1.14225 -0.71558 -0.70816 -0.70699 -0.69891 -0.69701 -0.69505 -0.68636 -0.68199 -0.67843 -0.67416 -0.59129 -0.58290 -0.57396 -0.55633 -0.55001 -0.54193 -0.52626 -0.51812 -0.50795 -0.49307 -0.48716 -0.47987 -0.47928 -0.46741 -0.46468 -0.45949 -0.45360 -0.14244 -0.10871 -0.09625 -0.09173 -0.07257 -0.06961 -0.05898 -0.03743 -0.02004 -0.01562 -0.00518 -0.00142 0.00216 0.00561 0.00870 0.01118 0.01704 0.02105 0.02823 0.04597 0.04743 0.05092 0.06345 0.07288 0.07574 0.07871 0.08276 0.08874 0.10068 0.10568 0.10914 0.11342 0.11766 0.12696 0.12959 0.13664 0.13979 0.14479 0.14890 0.15527 0.16637 0.18176 0.18692 0.18763 0.19221 0.20292 0.20911 0.23478 0.24048 0.25148 0.28091 0.31007 0.32009 0.32551 0.33515 0.37509 0.38039 0.38294 0.39819 0.40709 0.41065 0.41431 0.42226 0.43282 0.44562 0.45489 0.46813 0.47573 0.47854 0.48298 0.49374 0.50851 0.51402 0.54920 0.75956 0.76569 0.78390 0.79943 0.83124 0.83947 0.85597 0.86461 0.87738 0.88224 0.89126 0.90068 0.90439 0.90528 0.91082 0.91772 0.91865 0.92620 0.92710 0.93205 0.95149 0.95622 0.96518 0.97162 0.97658 1.00466 1.00719 1.05461 1.10634 1.11031 1.12142 1.12399 1.13264 1.13969 1.16585 1.17338 1.18435 1.19911 1.20641 1.22040 1.22266 1.23026 1.25011 1.27825 1.28610 1.30400 1.31161 1.33055 1.33647 1.36503 1.37656 1.38331 1.38775 1.40566 1.41003 1.42589 1.44787 1.46043 1.47453 1.50258 1.50435 1.52465 1.54152 1.54738 1.58019 1.62691 1.63673 1.65239 1.67659 1.69759 1.71124 1.75066 1.77400 1.86496 1.88121 1.88623 1.88918 1.89475 1.90085 1.90880 2.01399 2.08676 2.09725 2.10418 2.10958 2.11971 2.14905 2.16377 2.20510 2.21172 2.21211 2.24737 2.25356 2.32671 2.33062 2.33880 2.38857 2.40234 2.40809 2.43492 2.48212 2.49772 2.51875 2.52472 2.56209 2.57939 2.60453 2.62672 2.64385 2.67830 2.72083 2.76144 2.91612 2.93032 2.93939 2.94938 2.96176 2.96610 2.97454 2.98823 2.99434 2.99765 3.00879 3.01777 3.02542 3.03575 3.05460 3.12264 3.14079 3.14900 3.15839 3.16909 3.17424 3.18021 3.19134 3.20048 3.20894 3.21665 3.47455 3.54973 3.55750 3.55934 3.57589 3.58219 3.58624 3.59399 3.60803 3.69564 3.72403 3.73996 3.76011 3.76122 3.76867 3.77651 3.78730 3.79209 3.81174 4.81811 4.82326 4.83829 4.84752 4.87294 4.88077 4.89639 4.91886 4.98606 5.17431 5.20142 5.24398 5.26143 5.26933 5.30368 5.32954 5.34770 5.49389 5.49907 5.51234 5.51696 5.52578 5.53713 5.56312 5.56961 5.58219 5.77562 49.72333 49.74058 49.74449 49.75214 49.76568 49.77105 49.78438 49.79153 49.80742 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 -0.749301 0.427007 0.333390 0.422312 0.318949 0.329204 -0.657477 0.357721 -0.660058 0.491002 0.330731 0.375692 -0.658316 0.345859 -0.682919 0.363939 -0.678881 0.376964 -0.594630 0.397062 0.460434 -0.649955 0.308131 0.363058 -0.659565 0.323876 0.333300 0.332473 1.00000 -2.10553553e-01 -1.86860536e-02 1.62217668e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5352 -0.0475 4.1232 4.1580 -14.2794 -36.7273 -45.4211 0.3651 -2.6611 0.8512 17.8632 -4.5847 -13.2785 0.3651 -2.6611 0.8512 -21.4101 6.3302 60.5852 5.7874 0.9358 -14.4758 -10.8310 -0.0821 2.2486 -2.2082 -808.5824 -565.6159 -442.7990 6.3891 -122.2374 -6.1286 5.2691 -20.3353 2.1717 -176.2445 -242.7865 -214.4366 -4.3716 61.2257 -0.1618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6628433 4.299E-9 7.873E-6 6.4715777,1.6899877,-8.1615653,-8.4749218,1.0901664,-4.2931904 C01 [X(H19O9)] 0.0870313 -0.8237962 -1.4106468 -0.000010149 0.000015543 0.000011267 0.000003229 0.000003004 0.000004329 0.000008553 -0.000005317 -0.000001270 -0.000006244 0.000006571 -0.000000572 0.000001935 0.000005656 0.000002349 0.000005953 -0.000001796 -0.000015102 0.000001741 0.000001792 -0.000000147 -0.000002598 -0.000004264 -0.000000964 0.000000316 -0.000007466 0.000003150 -0.000003732 -0.000001218 0.000001490 0.000002260 -0.000005057 -0.000000334 0.000004030 0.000002030 -0.000002590 -0.000004656 -0.000008337 0.000004104 0.000004365 0.000013605 -0.000000692 0.000001827 -0.000008622 0.000001086 0.000002405 0.000009158 -0.000009597 -0.000011335 -0.000000014 0.000012722 0.000007540 -0.000011923 0.000010814 0.000022588 0.000002295 0.000002943 -0.000018198 -0.000005592 -0.000020991 -0.000005147 0.000013005 -0.000001907 -0.000005894 -0.000015959 0.000015703 0.000000058 0.000002135 0.000002234 0.000014220 -0.000001802 -0.000015782 -0.000011845 -0.000000174 -0.000003964 0.000004403 -0.000002859 0.000006915 0.000001504 0.000004888 -0.000003597 -0.000007129 0.000000719 -0.000001597 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:-2.4665,-.4452,-.0415;-2.7719,.4883,-.2072;-3.2501,-1.0048,.0138;1.7373,1.052,.9637;2.1479,-2.6279,-1.4566;.9792,-3.1769,2.234;-2.8114,2.0846,-.6153;-1.9483,2.4291,-.9044;.8396,1.4172,1.1661;.0255,.4818,1.6023;-3.3492,2.8191,-.3045;.5294,1.8406,.3399;1.7674,-1.9837,-.8485;1.0204,-1.558,-1.3206;3.0544,.227,.3281;2.8628,-.6185,-.1139;.5904,-2.5686,1.5979;1.1347,-2.5629,.7868;-.6535,-.3395,1.9372;-1.4196,-.4105,1.3116;-.1627,-1.2195,1.9156;-.4452,-.6092,-1.9242;-.7508,-.8646,-2.8033;-1.2241,-.7006,-1.3294;-.1168,2.1373,-1.3474;.3717,2.738,-1.9222;-.0969,1.2527,-1.7641;3.9838,.243,.5749; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization basicity/ CONF30 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:-2.4665,-.4452,-.0415;-2.7719,.4883,-.2072;-3.2501,-1.0048,.0138;1.7373,1.052,.9637;2.1479,-2.6279,-1.4566;.9792,-3.1769,2.234;-2.8114,2.0846,-.6153;-1.9483,2.4291,-.9044;.8396,1.4172,1.1661;.0255,.4818,1.6023;-3.3492,2.8191,-.3045;.5294,1.8406,.3399;1.7674,-1.9837,-.8485;1.0205,-1.558,-1.3206;3.0544,.227,.3281;2.8628,-.6185,-.1139;.5904,-2.5686,1.5979;1.1347,-2.5629,.7868;-.6535,-.3395,1.9372;-1.4196,-.4105,1.3116;-.1627,-1.2195,1.9156;-.4452,-.6092,-1.9242;-.7508,-.8646,-2.8033;-1.2241,-.7006,-1.3294;-.1168,2.1373,-1.3474;.3717,2.738,-1.9222;-.0969,1.2528,-1.7641;3.9838,.243,.5749; Optimization basicity/ CONF30 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/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 25 14 16 18 22 16 28 18 21 20 21 23 24 27 26 27 0.9961 0.9645 1.7111 1.8076 1.6481 0.9901 1.679 0.9641 0.9622 0.9732 0.9619 1.3145 0.9788 1.1171 1.831 0.9808 1.8983 1.8466 1.8474 0.9731 0.9618 0.9768 1.5774 0.9916 1.0078 0.9651 0.9843 1.901 0.9643 0.978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 20 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 13 6 6 18 13 10 10 20 1 14 14 14 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 20 24 20 24 24 8 11 11 10 12 12 14 16 18 16 18 18 16 28 28 15 18 21 21 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 107.7056 107.4678 102.9791 117.6184 121.1462 98.3826 113.2733 132.298 108.7566 111.5258 105.9225 113.058 106.6781 119.7975 118.9599 108.2744 107.5404 94.6205 116.3837 130.7524 108.7366 156.1063 109.1178 126.9013 115.3544 158.1406 109.4595 109.8487 107.4741 166.6486 114.3932 112.4979 109.2764 105.983 113.1971 100.6624 118.1289 103.8182 107.4043 156.6396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 9 9 13 17 1 1 9 9 9 13 17 1 2 4 10 12 14 21 24 2 4 10 12 14 21 24 7 15 19 25 22 19 22 7 15 19 25 22 19 22 4 6 5 1 4 4 4 4 6 5 1 4 4 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.2722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9331 177.6825 168.3687 171.2715 176.2584 166.4162 171.4276 166.6127 180.5366 191.6309 185.1692 169.8245 188.5487 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 3 20 20 24 24 2 3 24 2 2 2 3 3 3 20 20 20 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 16 16 16 18 18 18 5 14 18 5 14 16 4 28 6 21 6 6 18 18 10 21 14 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 19 19 22 22 22 25 25 7 7 7 7 7 7 20 20 20 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 16 16 16 18 18 18 16 16 18 18 19 19 19 19 20 20 27 27 27 27 27 8 11 8 11 8 11 19 19 19 14 23 27 14 23 27 14 23 27 16 28 16 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 23 24 27 15 15 15 17 17 17 13 13 13 13 10 20 10 20 1 1 25 25 25 22 22 -162.5324 50.8159 65.6944 -80.9573 -33.9477 179.4006 -85.5151 152.8525 21.0059 141.8175 -85.6813 30.3506 -97.4755 35.0257 151.0576 33.0725 165.5737 -78.3943 37.6408 -117.6475 -81.1118 123.5999 -119.0694 -2.0401 -0.585 116.4443 -55.6395 60.7723 -172.714 -56.3022 3.284 125.0415 -126.101 135.3255 -102.917 5.9405 -126.3889 -4.6314 104.2261 162.3626 39.8567 -70.3317 -153.0137 -31.754 79.0686 8.3018 167.9752 -165.9713 -15.8044 107.676 -136.6226 -37.0752 78.6263 36.7911 -82.4677 -95.886 135.367 22.6912 52.2476 178.1143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00032 0.00055 0.00056 0.00062 0.00076 0.00109 0.00141 0.00213 0.00303 0.00334 0.00388 0.00443 0.00497 0.00551 0.00598 0.00626 0.00654 0.00691 0.00815 0.00894 0.00930 0.01004 0.01016 0.01087 0.01138 0.01226 0.01275 0.01293 0.01396 0.01481 0.01630 0.01687 0.01703 0.01844 0.01904 0.02034 0.02056 0.02260 0.02322 0.02559 0.02615 0.02932 0.03243 0.03488 0.03902 0.04738 0.05073 0.05420 0.05485 0.06049 0.06229 0.06628 0.06850 0.08170 0.08388 0.08608 0.11180 0.23940 0.34086 0.38388 0.40918 0.42474 0.43316 0.44494 0.45600 0.46945 0.47123 0.47912 0.48551 0.52743 0.52929 0.53226 0.53303 0.53880 0.54022 0.54172 0.54654 Angle between quadratic step and forces= 69.30 degrees. 1 2 0.00078565 0.00000063 0.00000077 0.00000019 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 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 1.88242 1.82272 3.23352 3.41589 3.11443 1.87099 3.17289 1.82194 1.81828 1.83915 1.81777 2.48397 1.84974 2.11097 3.46011 1.85342 3.58720 3.48963 3.49100 1.83888 1.81751 1.84590 2.98084 1.87392 1.90454 1.82368 1.86003 3.59246 1.82218 1.84822 1.87982 1.87567 1.79732 2.05283 2.11440 1.71710 1.97699 2.30904 1.89816 1.94649 1.84870 1.97324 1.86188 2.09086 2.07624 1.88975 1.87693 1.65144 2.03128 2.28206 1.89781 2.72457 1.90447 2.21485 2.01331 2.76007 1.91043 1.91722 1.87578 2.90857 1.99654 1.96346 1.90723 1.84975 1.97566 1.75689 2.06174 1.81197 1.87456 2.73388 2.88454 3.05316 3.10115 2.93859 2.98925 3.07629 2.90451 2.99198 2.90794 3.15096 3.34459 3.23181 2.96400 3.29080 -2.83673 0.88691 1.14658 -1.41297 -0.59250 3.13113 -1.49252 2.66778 0.36662 2.47518 -1.49542 0.52972 -1.70127 0.61131 2.63645 0.57722 2.88981 -1.36824 0.65696 -2.05334 -1.41567 2.15723 -2.07815 -0.03561 -0.01021 2.03234 -0.97109 1.06068 -3.01443 -0.98266 0.05732 2.18239 -2.20088 2.36187 -1.79624 0.10368 -2.20590 -0.08083 1.81909 2.83376 0.69563 -1.22752 -2.67059 -0.55421 1.38001 0.14489 2.93172 -2.89675 -0.27584 1.87930 -2.38451 -0.64708 1.37229 0.64213 -1.43933 -1.67353 2.36260 0.39604 0.91189 3.10868 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00005 -0.00001 -0.00130 0.00064 -0.00045 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00027 -0.00002 -0.00023 0.00034 0.00001 -0.00057 0.00063 -0.00041 0.00002 -0.00001 -0.00003 0.00040 0.00015 -0.00009 -0.00000 -0.00007 0.00088 -0.00000 -0.00003 0.00011 0.00038 0.00036 0.00006 -0.00027 -0.00054 -0.00020 -0.00031 -0.00000 0.00014 -0.00011 -0.00004 -0.00001 -0.00062 0.00011 -0.00085 0.00004 0.00136 -0.00029 -0.00049 -0.00005 0.00015 -0.00014 0.00062 -0.00014 -0.00077 -0.00001 0.00027 0.00013 0.00037 -0.00000 0.00032 0.00015 -0.00002 -0.00025 -0.00021 -0.00077 -0.00020 -0.00002 -0.00046 0.00029 0.00024 0.00016 0.00013 0.00042 0.00021 -0.00018 -0.00013 -0.00016 0.00022 0.00034 0.00007 -0.00017 -0.00008 0.00055 0.00178 0.00003 0.00125 0.00043 0.00165 0.00219 0.00170 0.00247 -0.00052 -0.00024 -0.00061 -0.00018 0.00010 -0.00027 -0.00085 -0.00057 -0.00094 -0.00135 0.00105 -0.00127 0.00113 0.00031 0.00063 0.00026 0.00058 0.00041 -0.00019 0.00038 -0.00023 0.00071 0.00086 0.00090 -0.00071 -0.00057 -0.00052 0.00063 0.00078 0.00082 -0.00105 0.00019 -0.00018 -0.00008 0.00000 -0.00040 0.00092 -0.00114 -0.00110 -0.00036 0.00122 0.00138 0.00045 0.00061 -0.00206 -0.00246 -0.00003 0.00005 0.00028 0.00003 -0.00099 0.00005 -0.00001 -0.00130 0.00064 -0.00045 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00027 -0.00002 -0.00023 0.00034 0.00001 -0.00057 0.00063 -0.00041 0.00002 -0.00001 -0.00003 0.00040 0.00015 -0.00009 -0.00000 -0.00007 0.00088 -0.00000 -0.00003 0.00011 0.00038 0.00036 0.00006 -0.00027 -0.00054 -0.00020 -0.00031 -0.00000 0.00014 -0.00011 -0.00004 -0.00002 -0.00062 0.00011 -0.00085 0.00004 0.00136 -0.00029 -0.00049 -0.00005 0.00015 -0.00014 0.00062 -0.00014 -0.00077 -0.00001 0.00027 0.00013 0.00037 -0.00000 0.00032 0.00015 -0.00002 -0.00025 -0.00021 -0.00077 -0.00020 -0.00002 -0.00046 0.00029 0.00024 0.00016 0.00013 0.00042 0.00021 -0.00018 -0.00013 -0.00016 0.00022 0.00034 0.00007 -0.00017 -0.00008 0.00055 0.00178 0.00003 0.00125 0.00043 0.00165 0.00219 0.00170 0.00247 -0.00052 -0.00024 -0.00061 -0.00018 0.00010 -0.00027 -0.00085 -0.00057 -0.00094 -0.00135 0.00105 -0.00127 0.00113 0.00031 0.00063 0.00026 0.00058 0.00041 -0.00019 0.00038 -0.00023 0.00071 0.00086 0.00090 -0.00071 -0.00057 -0.00052 0.00063 0.00078 0.00082 -0.00105 0.00019 -0.00018 -0.00008 0.00000 -0.00040 0.00092 -0.00114 -0.00110 -0.00036 0.00122 0.00138 0.00045 0.00061 -0.00206 -0.00246 -0.00003 0.00005 0.00028 0.00003 -0.00099 1.88247 1.82271 3.23221 3.41653 3.11397 1.87098 3.17292 1.82193 1.81827 1.83915 1.81776 2.48424 1.84973 2.11074 3.46046 1.85343 3.58663 3.49026 3.49058 1.83890 1.81750 1.84587 2.98124 1.87408 1.90444 1.82368 1.85996 3.59333 1.82217 1.84819 1.87992 1.87604 1.79768 2.05289 2.11413 1.71656 1.97679 2.30873 1.89816 1.94663 1.84859 1.97320 1.86187 2.09024 2.07635 1.88889 1.87697 1.65280 2.03098 2.28157 1.89776 2.72472 1.90433 2.21546 2.01318 2.75930 1.91041 1.91749 1.87591 2.90894 1.99653 1.96378 1.90738 1.84973 1.97541 1.75668 2.06097 1.81177 1.87454 2.73342 2.88484 3.05340 3.10130 2.93872 2.98967 3.07650 2.90433 2.99184 2.90778 3.15118 3.34493 3.23188 2.96383 3.29072 -2.83617 0.88868 1.14661 -1.41172 -0.59207 3.13278 -1.49033 2.66948 0.36909 2.47466 -1.49566 0.52911 -1.70145 0.61142 2.63618 0.57638 2.88924 -1.36918 0.65561 -2.05228 -1.41694 2.15835 -2.07784 -0.03498 -0.00995 2.03291 -0.97068 1.06048 -3.01405 -0.98289 0.05803 2.18324 -2.19998 2.36116 -1.79681 0.10316 -2.20527 -0.08006 1.81991 2.83271 0.69582 -1.22770 -2.67068 -0.55421 1.37961 0.14581 2.93058 -2.89784 -0.27620 1.88052 -2.38314 -0.64663 1.37290 0.64006 -1.44179 -1.67356 2.36265 0.39632 0.91193 3.10769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003349 0.000786 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.613354e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 621.5372912647 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) -0.0256561096 0.000000 0.996136 0.000000 0.964541 1.583364 0.000000 4.574262 4.692766 5.477923 0.000000 5.297071 5.956187 5.825363 4.423584 0.000000 4.951015 5.784850 5.247362 4.480159 3.909977 0.000000 2.616921 1.648083 3.183205 4.924467 6.892748 7.083121 0.000000 3.045445 2.220560 3.785427 4.355463 6.531196 7.060232 0.973237 0.000000 3.982043 3.973878 4.890783 0.990084 4.995287 4.718619 4.116847 3.617077 0.000000 3.125952 3.331713 3.932402 1.913926 4.850971 3.833382 3.941430 3.737849 1.314462 0.000000 3.391795 2.403182 3.838440 5.532088 7.824012 7.818665 0.961923 1.573067 4.655552 4.526357 0.000000 3.787536 3.609226 4.742094 1.571666 5.080760 5.381917 3.483208 2.834349 0.978841 1.921928 4.051709 0.000000 4.576451 5.208407 5.184333 3.535600 0.964128 3.398078 6.129510 5.769061 4.060230 3.888391 7.038648 4.191659 0.000000 3.877243 4.450733 4.508244 3.541728 1.560208 3.906064 5.333779 4.988338 3.881735 3.700546 6.267812 3.814256 0.980786 0.000000 5.573876 5.856655 6.431404 1.679021 3.486779 4.418736 6.224773 5.603109 2.650264 3.295795 6.937214 2.996526 2.815685 3.168801 0.000000 5.332527 5.743097 6.126410 2.284321 2.520298 3.950398 6.305079 5.749669 3.142499 3.493662 7.102237 3.420134 1.898264 2.394357 0.973094 0.000000 4.067027 4.889637 4.438980 3.850535 3.429186 0.962193 6.174378 6.138692 4.016871 3.102335 6.940277 4.585573 2.777127 3.118265 3.936903 3.449182 0.000000 4.258951 5.055624 4.717155 3.669040 2.462462 1.579750 6.255911 6.106103 4.008972 3.341500 7.089570 4.467278 1.846633 2.337451 3.417490 2.752855 0.976808 0.000000 2.685720 3.125957 3.299208 2.932575 4.960063 3.287013 4.128935 4.173295 2.431020 1.117078 4.719028 2.950164 4.040317 3.860004 4.081449 4.080257 2.575127 3.076400 0.000000 1.711104 2.223383 2.321299 3.496603 5.030620 3.776015 3.446074 3.640515 2.909561 1.723158 4.094569 3.132126 4.159125 3.768168 4.624960 4.518181 2.963062 3.381226 0.991638 0.000000 3.120434 3.772440 3.632572 3.110582 4.323653 2.288368 4.933387 4.945005 2.918615 1.740152 5.602989 3.510827 3.456796 3.462217 3.868037 3.692286 1.577394 2.182183 1.007839 1.612229 0.000000 2.767151 3.092931 3.432158 3.982877 3.319286 5.090434 3.816944 3.539875 3.912437 3.721367 4.776010 3.475291 2.818127 1.847357 4.244937 3.770963 4.161344 3.696239 3.876406 3.385193 3.898246 0.000000 3.278248 3.557336 3.768526 4.904514 3.650343 5.806350 4.210844 3.985972 4.846829 4.671709 5.154138 4.340080 3.378571 2.411768 5.047444 4.511254 4.906382 4.396315 4.770433 4.193533 4.768589 0.965052 0.000000 1.807612 2.251350 2.449771 4.135182 3.885954 4.866620 3.284364 3.240385 3.869250 3.399200 4.237335 3.509802 3.290350 2.402729 4.681120 4.264552 3.917972 3.675561 3.335610 2.664049 3.453341 0.984286 1.556679 0.000000 3.727743 3.326995 4.641524 3.155480 5.277122 6.501450 2.792794 1.906773 2.784078 3.385550 3.464241 1.831013 4.558721 3.866473 4.063620 4.241913 5.596526 5.311597 4.148682 3.906304 4.681638 2.825651 3.396044 3.046374 0.000000 4.661032 4.229002 5.556463 3.610518 5.671330 7.254563 3.502455 2.552219 3.391310 4.199078 4.058177 2.438681 5.039327 4.386149 4.308758 4.554231 6.371728 6.001649 5.041522 4.855847 5.538577 3.445484 3.874919 3.836925 0.964254 0.000000 3.386089 3.188113 4.266198 3.293273 4.493628 6.063380 3.062765 2.355988 3.080619 3.455758 3.893800 2.272576 3.845553 3.057032 3.919171 3.870939 5.135980 4.752133 4.067535 3.738466 4.433577 1.901046 2.447568 2.296783 0.978037 1.565412 0.000000 6.516114 6.805283 7.362200 2.419187 3.967306 4.845192 7.140246 6.492872 3.408016 4.096431 7.821971 3.813223 3.449149 3.951924 0.961784 1.572641 4.524068 4.004436 4.868258 5.492460 4.596709 5.156364 5.920751 5.624829 4.909060 5.050505 4.810672 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:1.6876,-1.7896,.3146;2.5006,-1.2641,.0799;1.9706,-2.6849,.5352;-.9952,1.4923,-1.4047;-2.8587,.0324,2.3322;-3.1156,-2.3949,-.7224;3.5404,-.0232,-.2288;3.1264,.8541,-.1496;-.1277,1.1223,-1.706;-.1247,-.1917,-1.6687;4.311,.0488,-.8001;.5514,1.5237,-1.1264;-2.3329,.0316,1.524;-1.3919,.0385,1.8005;-2.3543,1.9537,-.5335;-2.5843,1.4011,.2338;-2.3134,-1.9804,-.3901;-2.5486,-1.3503,.3182;-.1391,-1.3062,-1.5939;.5686,-1.6043,-.9666;-1.0235,-1.6127,-1.2203;.4442,.0161,2.003;.7435,-.0366,2.919;.8654,-.7413,1.5363;1.623,1.9376,.2994;1.7169,2.8658,.5433;1.1984,1.4789,1.0517;-3.1335,2.4496,-.8017; 0.9026319 0.5776916 0.5198160 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= 2.52D-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 -688.662843309737 -688.662843310 1 6.864524880206e+02 -2.858463681725e+03 8.618367152397e+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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.58D+01 1.12D+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= 1.36D+00 1.55D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.19D-02 1.24D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.94D-05 5.95D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.34D-08 1.61D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.15D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.43D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.866 0.300 76.320 -1.445 -0.043 70.184 90.860 0.031 89.797 -1.965 -0.047 84.816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3944.100S Tue Aug 1 12:56:01 2023 -19.29952 -19.29306 -19.28741 -19.28496 -19.28369 -19.27059 -19.26745 -19.26462 -19.25841 -1.20796 -1.18625 -1.17520 -1.17454 -1.16825 -1.16089 -1.15343 -1.14922 -1.14225 -0.71558 -0.70816 -0.70699 -0.69891 -0.69701 -0.69505 -0.68636 -0.68199 -0.67843 -0.67416 -0.59129 -0.58290 -0.57396 -0.55633 -0.55001 -0.54193 -0.52626 -0.51812 -0.50795 -0.49307 -0.48716 -0.47987 -0.47928 -0.46741 -0.46468 -0.45949 -0.45360 -0.14244 -0.10871 -0.09625 -0.09173 -0.07257 -0.06961 -0.05898 -0.03743 -0.02004 -0.01562 -0.00518 -0.00142 0.00216 0.00561 0.00870 0.01118 0.01704 0.02105 0.02823 0.04597 0.04743 0.05092 0.06345 0.07288 0.07574 0.07871 0.08276 0.08874 0.10068 0.10568 0.10914 0.11342 0.11766 0.12696 0.12959 0.13664 0.13979 0.14479 0.14890 0.15527 0.16637 0.18176 0.18692 0.18763 0.19221 0.20292 0.20911 0.23478 0.24048 0.25148 0.28091 0.31007 0.32009 0.32551 0.33515 0.37509 0.38039 0.38294 0.39819 0.40709 0.41065 0.41431 0.42226 0.43282 0.44562 0.45489 0.46813 0.47573 0.47854 0.48298 0.49374 0.50851 0.51402 0.54920 0.75956 0.76569 0.78390 0.79943 0.83124 0.83947 0.85597 0.86461 0.87738 0.88224 0.89126 0.90068 0.90439 0.90528 0.91082 0.91772 0.91865 0.92620 0.92710 0.93205 0.95149 0.95622 0.96518 0.97162 0.97658 1.00466 1.00719 1.05461 1.10634 1.11031 1.12142 1.12399 1.13264 1.13969 1.16585 1.17338 1.18435 1.19911 1.20641 1.22040 1.22266 1.23026 1.25011 1.27825 1.28610 1.30400 1.31161 1.33055 1.33647 1.36503 1.37656 1.38331 1.38775 1.40566 1.41003 1.42589 1.44787 1.46043 1.47453 1.50258 1.50435 1.52465 1.54152 1.54738 1.58019 1.62691 1.63673 1.65239 1.67659 1.69759 1.71124 1.75066 1.77400 1.86496 1.88121 1.88623 1.88918 1.89475 1.90085 1.90880 2.01399 2.08676 2.09725 2.10418 2.10958 2.11971 2.14905 2.16377 2.20510 2.21172 2.21211 2.24737 2.25356 2.32671 2.33062 2.33880 2.38857 2.40234 2.40809 2.43492 2.48212 2.49772 2.51875 2.52472 2.56209 2.57939 2.60453 2.62672 2.64385 2.67830 2.72083 2.76144 2.91612 2.93032 2.93939 2.94938 2.96176 2.96610 2.97454 2.98823 2.99434 2.99765 3.00879 3.01777 3.02542 3.03575 3.05460 3.12264 3.14079 3.14900 3.15839 3.16909 3.17424 3.18021 3.19134 3.20048 3.20894 3.21665 3.47455 3.54973 3.55750 3.55934 3.57589 3.58219 3.58624 3.59399 3.60803 3.69564 3.72403 3.73996 3.76011 3.76122 3.76867 3.77651 3.78730 3.79209 3.81174 4.81811 4.82326 4.83829 4.84752 4.87294 4.88077 4.89639 4.91886 4.98606 5.17431 5.20142 5.24398 5.26143 5.26933 5.30368 5.32954 5.34770 5.49389 5.49907 5.51234 5.51696 5.52578 5.53713 5.56312 5.56961 5.58219 5.77562 49.72333 49.74058 49.74449 49.75214 49.76568 49.77105 49.78438 49.79153 49.80742 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 -0.749301 0.427007 0.333390 0.422312 0.318949 0.329204 -0.657477 0.357721 -0.660058 0.491002 0.330731 0.375692 -0.658316 0.345859 -0.682919 0.363939 -0.678881 0.376964 -0.594630 0.397062 0.460434 -0.649955 0.308131 0.363058 -0.659565 0.323876 0.333300 0.332473 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 0.011096 0.030974 0.137945 0.006491 0.013493 0.027287 0.753868 0.021233 -0.002389 1.00000 -2.10553576e-01 -1.86860789e-02 1.62217681e+00 8.08656940e+01 3.00470730e-01 7.63202457e+01 -1.44546648e+00 -4.25626303e-02 7.01844805e+01 -4.2013 -2.5015 -0.0007 0.0006 0.0008 3.1402 39.9834 45.9246 49.8739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9810 45.9245 49.8731 59.7182 72.8118 85.7363 87.4781 100.1770 103.8079 139.4179 169.7384 173.1737 178.5342 187.9218 197.7582 217.4071 226.6955 231.8077 246.1826 253.5750 269.6346 313.4750 323.0909 359.7681 375.7774 389.5768 403.8333 435.8396 444.7539 462.3217 483.0965 515.6821 532.9726 550.9476 574.4136 608.6182 621.9220 662.1295 678.0200 703.1799 739.2913 779.8798 826.9790 853.5610 931.7774 956.0912 999.8676 1040.6328 1331.0277 1446.1250 1624.0143 1629.2987 1639.0692 1642.3336 1658.5518 1667.2394 1672.4927 1742.8603 1776.3105 1845.5463 3029.1698 3212.2926 3321.3998 3351.6678 3459.8218 3506.5470 3551.4631 3583.5014 3589.0507 3657.8423 3660.0351 3838.7023 3846.9643 3853.3007 3855.9475 3882.2414 3888.8943 3890.3524 5.8385 6.4559 5.1944 5.2123 5.6490 6.1322 6.2188 6.0345 5.8065 1.8023 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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:-2.4665,-.4452,-.0415;-2.7719,.4883,-.2072;-3.2501,-1.0048,.0138;1.7373,1.052,.9637;2.1479,-2.6279,-1.4566;.9792,-3.1769,2.234;-2.8114,2.0846,-.6153;-1.9483,2.4291,-.9044;.8396,1.4172,1.1661;.0255,.4818,1.6023;-3.3492,2.8191,-.3045;.5294,1.8406,.3399;1.7674,-1.9837,-.8485;1.0205,-1.558,-1.3206;3.0544,.227,.3281;2.8628,-.6185,-.1139;.5904,-2.5686,1.5979;1.1347,-2.5629,.7868;-.6535,-.3395,1.9372;-1.4196,-.4105,1.3116;-.1627,-1.2195,1.9156;-.4452,-.6092,-1.9242;-.7508,-.8646,-2.8033;-1.2241,-.7006,-1.3294;-.1168,2.1373,-1.3474;.3717,2.738,-1.9222;-.0969,1.2528,-1.7641;3.9838,.243,.5749; 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/ CONF30 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 45 621.5372912647 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) -0.0256561096 0.000000 0.996136 0.000000 0.964541 1.583364 0.000000 4.574262 4.692766 5.477923 0.000000 5.297071 5.956187 5.825363 4.423584 0.000000 4.951015 5.784850 5.247362 4.480159 3.909977 0.000000 2.616921 1.648083 3.183205 4.924467 6.892748 7.083121 0.000000 3.045445 2.220560 3.785427 4.355463 6.531196 7.060232 0.973237 0.000000 3.982043 3.973878 4.890783 0.990084 4.995287 4.718619 4.116847 3.617077 0.000000 3.125952 3.331713 3.932402 1.913926 4.850971 3.833382 3.941430 3.737849 1.314462 0.000000 3.391795 2.403182 3.838440 5.532088 7.824012 7.818665 0.961923 1.573067 4.655552 4.526357 0.000000 3.787536 3.609226 4.742094 1.571666 5.080760 5.381917 3.483208 2.834349 0.978841 1.921928 4.051709 0.000000 4.576451 5.208407 5.184333 3.535600 0.964128 3.398078 6.129510 5.769061 4.060230 3.888391 7.038648 4.191659 0.000000 3.877243 4.450733 4.508244 3.541728 1.560208 3.906064 5.333779 4.988338 3.881735 3.700546 6.267812 3.814256 0.980786 0.000000 5.573876 5.856655 6.431404 1.679021 3.486779 4.418736 6.224773 5.603109 2.650264 3.295795 6.937214 2.996526 2.815685 3.168801 0.000000 5.332527 5.743097 6.126410 2.284321 2.520298 3.950398 6.305079 5.749669 3.142499 3.493662 7.102237 3.420134 1.898264 2.394357 0.973094 0.000000 4.067027 4.889637 4.438980 3.850535 3.429186 0.962193 6.174378 6.138692 4.016871 3.102335 6.940277 4.585573 2.777127 3.118265 3.936903 3.449182 0.000000 4.258951 5.055624 4.717155 3.669040 2.462462 1.579750 6.255911 6.106103 4.008972 3.341500 7.089570 4.467278 1.846633 2.337451 3.417490 2.752855 0.976808 0.000000 2.685720 3.125957 3.299208 2.932575 4.960063 3.287013 4.128935 4.173295 2.431020 1.117078 4.719028 2.950164 4.040317 3.860004 4.081449 4.080257 2.575127 3.076400 0.000000 1.711104 2.223383 2.321299 3.496603 5.030620 3.776015 3.446074 3.640515 2.909561 1.723158 4.094569 3.132126 4.159125 3.768168 4.624960 4.518181 2.963062 3.381226 0.991638 0.000000 3.120434 3.772440 3.632572 3.110582 4.323653 2.288368 4.933387 4.945005 2.918615 1.740152 5.602989 3.510827 3.456796 3.462217 3.868037 3.692286 1.577394 2.182183 1.007839 1.612229 0.000000 2.767151 3.092931 3.432158 3.982877 3.319286 5.090434 3.816944 3.539875 3.912437 3.721367 4.776010 3.475291 2.818127 1.847357 4.244937 3.770963 4.161344 3.696239 3.876406 3.385193 3.898246 0.000000 3.278248 3.557336 3.768526 4.904514 3.650343 5.806350 4.210844 3.985972 4.846829 4.671709 5.154138 4.340080 3.378571 2.411768 5.047444 4.511254 4.906382 4.396315 4.770433 4.193533 4.768589 0.965052 0.000000 1.807612 2.251350 2.449771 4.135182 3.885954 4.866620 3.284364 3.240385 3.869250 3.399200 4.237335 3.509802 3.290350 2.402729 4.681120 4.264552 3.917972 3.675561 3.335610 2.664049 3.453341 0.984286 1.556679 0.000000 3.727743 3.326995 4.641524 3.155480 5.277122 6.501450 2.792794 1.906773 2.784078 3.385550 3.464241 1.831013 4.558721 3.866473 4.063620 4.241913 5.596526 5.311597 4.148682 3.906304 4.681638 2.825651 3.396044 3.046374 0.000000 4.661032 4.229002 5.556463 3.610518 5.671330 7.254563 3.502455 2.552219 3.391310 4.199078 4.058177 2.438681 5.039327 4.386149 4.308758 4.554231 6.371728 6.001649 5.041522 4.855847 5.538577 3.445484 3.874919 3.836925 0.964254 0.000000 3.386089 3.188113 4.266198 3.293273 4.493628 6.063380 3.062765 2.355988 3.080619 3.455758 3.893800 2.272576 3.845553 3.057032 3.919171 3.870939 5.135980 4.752133 4.067535 3.738466 4.433577 1.901046 2.447568 2.296783 0.978037 1.565412 0.000000 6.516114 6.805283 7.362200 2.419187 3.967306 4.845192 7.140246 6.492872 3.408016 4.096431 7.821971 3.813223 3.449149 3.951924 0.961784 1.572641 4.524068 4.004436 4.868258 5.492460 4.596709 5.156364 5.920751 5.624829 4.909060 5.050505 4.810672 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:1.6876,-1.7896,.3146;2.5006,-1.2641,.0799;1.9706,-2.6849,.5352;-.9952,1.4923,-1.4047;-2.8587,.0324,2.3322;-3.1156,-2.3949,-.7224;3.5404,-.0232,-.2288;3.1264,.8541,-.1496;-.1277,1.1223,-1.706;-.1247,-.1917,-1.6687;4.311,.0488,-.8001;.5514,1.5237,-1.1264;-2.3329,.0316,1.524;-1.3919,.0385,1.8005;-2.3543,1.9537,-.5335;-2.5843,1.4011,.2338;-2.3134,-1.9804,-.3901;-2.5486,-1.3503,.3182;-.1391,-1.3062,-1.5939;.5686,-1.6043,-.9666;-1.0235,-1.6127,-1.2203;.4442,.0161,2.003;.7435,-.0366,2.919;.8654,-.7413,1.5363;1.623,1.9376,.2994;1.7169,2.8658,.5433;1.1984,1.4789,1.0517;-3.1335,2.4496,-.8017; 0.9026319 0.5776916 0.5198160 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= 2.52D-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 -688.662843309737 -688.662843310 1 6.864524863148e+02 -2.858463682177e+03 8.618367173973e+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. PT53.500S Tue Aug 1 12:56:08 2023 -19.29952 -19.29306 -19.28741 -19.28496 -19.28369 -19.27059 -19.26745 -19.26462 -19.25841 -1.20796 -1.18625 -1.17520 -1.17454 -1.16825 -1.16089 -1.15343 -1.14922 -1.14225 -0.71558 -0.70816 -0.70699 -0.69891 -0.69701 -0.69505 -0.68636 -0.68199 -0.67843 -0.67416 -0.59129 -0.58290 -0.57396 -0.55633 -0.55001 -0.54193 -0.52626 -0.51812 -0.50795 -0.49307 -0.48716 -0.47987 -0.47928 -0.46741 -0.46468 -0.45949 -0.45360 -0.14244 -0.10871 -0.09625 -0.09173 -0.07257 -0.06961 -0.05898 -0.03743 -0.02004 -0.01562 -0.00518 -0.00142 0.00216 0.00561 0.00870 0.01118 0.01704 0.02105 0.02823 0.04597 0.04743 0.05092 0.06345 0.07288 0.07574 0.07871 0.08276 0.08874 0.10068 0.10568 0.10914 0.11342 0.11766 0.12696 0.12959 0.13664 0.13979 0.14479 0.14890 0.15527 0.16637 0.18176 0.18692 0.18763 0.19221 0.20292 0.20911 0.23478 0.24048 0.25148 0.28091 0.31007 0.32009 0.32551 0.33515 0.37509 0.38039 0.38294 0.39819 0.40709 0.41065 0.41431 0.42226 0.43282 0.44562 0.45489 0.46813 0.47573 0.47854 0.48298 0.49374 0.50851 0.51402 0.54920 0.75956 0.76569 0.78390 0.79943 0.83124 0.83947 0.85597 0.86461 0.87738 0.88224 0.89126 0.90068 0.90439 0.90528 0.91082 0.91772 0.91865 0.92620 0.92710 0.93205 0.95149 0.95622 0.96518 0.97162 0.97658 1.00466 1.00719 1.05461 1.10634 1.11031 1.12142 1.12399 1.13264 1.13969 1.16585 1.17338 1.18435 1.19911 1.20641 1.22040 1.22266 1.23026 1.25011 1.27825 1.28610 1.30400 1.31161 1.33055 1.33647 1.36503 1.37656 1.38331 1.38775 1.40566 1.41003 1.42589 1.44787 1.46043 1.47453 1.50258 1.50435 1.52465 1.54152 1.54738 1.58019 1.62691 1.63673 1.65239 1.67659 1.69759 1.71124 1.75066 1.77400 1.86496 1.88121 1.88623 1.88918 1.89475 1.90085 1.90880 2.01399 2.08676 2.09725 2.10418 2.10958 2.11971 2.14905 2.16377 2.20510 2.21172 2.21211 2.24737 2.25356 2.32671 2.33062 2.33880 2.38857 2.40234 2.40809 2.43492 2.48212 2.49772 2.51875 2.52472 2.56209 2.57939 2.60453 2.62672 2.64385 2.67830 2.72083 2.76144 2.91612 2.93032 2.93939 2.94938 2.96176 2.96610 2.97454 2.98823 2.99434 2.99765 3.00879 3.01777 3.02542 3.03575 3.05460 3.12264 3.14079 3.14900 3.15839 3.16909 3.17424 3.18021 3.19134 3.20048 3.20894 3.21665 3.47455 3.54973 3.55750 3.55934 3.57589 3.58219 3.58624 3.59399 3.60803 3.69564 3.72403 3.73996 3.76011 3.76122 3.76867 3.77651 3.78730 3.79209 3.81174 4.81811 4.82326 4.83829 4.84752 4.87294 4.88077 4.89639 4.91886 4.98606 5.17431 5.20142 5.24398 5.26143 5.26933 5.30368 5.32954 5.34770 5.49389 5.49907 5.51234 5.51696 5.52578 5.53713 5.56312 5.56961 5.58219 5.77562 49.72333 49.74058 49.74449 49.75214 49.76568 49.77105 49.78438 49.79153 49.80742 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 -0.749301 0.427007 0.333390 0.422312 0.318949 0.329204 -0.657477 0.357721 -0.660058 0.491002 0.330731 0.375692 -0.658316 0.345859 -0.682918 0.363939 -0.678881 0.376964 -0.594630 0.397062 0.460434 -0.649955 0.308131 0.363058 -0.659565 0.323876 0.333300 0.332473 1.00000 -0.5352 -0.0475 4.1232 4.1580 -14.2794 -36.7273 -45.4211 0.3651 -2.6611 0.8512 17.8632 -4.5847 -13.2785 0.3651 -2.6611 0.8512 -21.4101 6.3302 60.5852 5.7874 0.9358 -14.4758 -10.8310 -0.0821 2.2486 -2.2082 -808.5824 -565.6159 -442.7990 6.3891 -122.2374 -6.1286 5.2691 -20.3353 2.1717 -176.2445 -242.7865 -214.4366 -4.3716 61.2257 -0.1618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF30 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6628433 RMSD=1.460e-09 Dipole=0.0870313,-0.8237961,-1.4106468 Quadrupole=6.4715779,1.6899875,-8.1615655,-8.4749219,1.0901661,-4.2931904 PG=C01 [X(H19O9)] 0 -2.4664678239 -0.4452057054 -0.0414542215 0 -2.7719120284 0.488341484 -0.2072236342 0 -3.2501312803 -1.0048153702 0.0137512956 0 1.7373302871 1.0519893833 0.9637108472 0 2.1478730741 -2.6278769692 -1.456646919 0 0.9792219025 -3.1769002662 2.2339824223 0 -2.8113950032 2.0846275764 -0.6152545825 0 -1.9482975486 2.429090053 -0.9043897315 0 0.83958795 1.4171731784 1.1661089519 0 0.0255473987 0.4818349023 1.6023312053 0 -3.3492070959 2.8191247472 -0.3045019005 0 0.5293948115 1.8405798444 0.3398904623 0 1.7673954995 -1.9836832173 -0.8485407227 0 1.0204498063 -1.5579956613 -1.3205614504 0 3.0543660294 0.227027012 0.3281282464 0 2.8627519034 -0.6184593685 -0.1138553781 0 0.5903853773 -2.5686441614 1.5978647078 0 1.1346623278 -2.5628879668 0.7867650561 0 -0.6534854011 -0.3395359064 1.9371871809 0 -1.4196247629 -0.4104845111 1.3116131198 0 -0.1626544032 -1.2195117144 1.9155848511 0 -0.4452210194 -0.6092378205 -1.9242127859 0 -0.7508218423 -0.8645859949 -2.8032637459 0 -1.224080383 -0.7006068804 -1.3293617499 0 -0.1167944404 2.1373480825 -1.347408455 0 0.371725087 2.7379930064 -1.9221786114 0 -0.0968732895 1.2527499056 -1.7641161527 0 3.9838280363 0.2429727434 0.5748565469 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:-2.4665,-.4452,-.0415;-2.7719,.4883,-.2072;-3.2501,-1.0048,.0138;1.7373,1.052,.9637;2.1479,-2.6279,-1.4566;.9792,-3.1769,2.234;-2.8114,2.0846,-.6153;-1.9483,2.4291,-.9044;.8396,1.4172,1.1661;.0255,.4818,1.6023;-3.3492,2.8191,-.3045;.5294,1.8406,.3399;1.7674,-1.9837,-.8485;1.0205,-1.558,-1.3206;3.0544,.227,.3281;2.8628,-.6185,-.1139;.5904,-2.5686,1.5979;1.1347,-2.5629,.7868;-.6535,-.3395,1.9372;-1.4196,-.4105,1.3116;-.1627,-1.2195,1.9156;-.4452,-.6092,-1.9242;-.7508,-.8646,-2.8033;-1.2241,-.7006,-1.3294;-.1168,2.1373,-1.3474;.3717,2.738,-1.9222;-.0969,1.2528,-1.7641;3.9838,.243,.5749; 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/ CONF30 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 45 621.5372912647 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) -0.0256561096 0.000000 0.996136 0.000000 0.964541 1.583364 0.000000 4.574262 4.692766 5.477923 0.000000 5.297071 5.956187 5.825363 4.423584 0.000000 4.951015 5.784850 5.247362 4.480159 3.909977 0.000000 2.616921 1.648083 3.183205 4.924467 6.892748 7.083121 0.000000 3.045445 2.220560 3.785427 4.355463 6.531196 7.060232 0.973237 0.000000 3.982043 3.973878 4.890783 0.990084 4.995287 4.718619 4.116847 3.617077 0.000000 3.125952 3.331713 3.932402 1.913926 4.850971 3.833382 3.941430 3.737849 1.314462 0.000000 3.391795 2.403182 3.838440 5.532088 7.824012 7.818665 0.961923 1.573067 4.655552 4.526357 0.000000 3.787536 3.609226 4.742094 1.571666 5.080760 5.381917 3.483208 2.834349 0.978841 1.921928 4.051709 0.000000 4.576451 5.208407 5.184333 3.535600 0.964128 3.398078 6.129510 5.769061 4.060230 3.888391 7.038648 4.191659 0.000000 3.877243 4.450733 4.508244 3.541728 1.560208 3.906064 5.333779 4.988338 3.881735 3.700546 6.267812 3.814256 0.980786 0.000000 5.573876 5.856655 6.431404 1.679021 3.486779 4.418736 6.224773 5.603109 2.650264 3.295795 6.937214 2.996526 2.815685 3.168801 0.000000 5.332527 5.743097 6.126410 2.284321 2.520298 3.950398 6.305079 5.749669 3.142499 3.493662 7.102237 3.420134 1.898264 2.394357 0.973094 0.000000 4.067027 4.889637 4.438980 3.850535 3.429186 0.962193 6.174378 6.138692 4.016871 3.102335 6.940277 4.585573 2.777127 3.118265 3.936903 3.449182 0.000000 4.258951 5.055624 4.717155 3.669040 2.462462 1.579750 6.255911 6.106103 4.008972 3.341500 7.089570 4.467278 1.846633 2.337451 3.417490 2.752855 0.976808 0.000000 2.685720 3.125957 3.299208 2.932575 4.960063 3.287013 4.128935 4.173295 2.431020 1.117078 4.719028 2.950164 4.040317 3.860004 4.081449 4.080257 2.575127 3.076400 0.000000 1.711104 2.223383 2.321299 3.496603 5.030620 3.776015 3.446074 3.640515 2.909561 1.723158 4.094569 3.132126 4.159125 3.768168 4.624960 4.518181 2.963062 3.381226 0.991638 0.000000 3.120434 3.772440 3.632572 3.110582 4.323653 2.288368 4.933387 4.945005 2.918615 1.740152 5.602989 3.510827 3.456796 3.462217 3.868037 3.692286 1.577394 2.182183 1.007839 1.612229 0.000000 2.767151 3.092931 3.432158 3.982877 3.319286 5.090434 3.816944 3.539875 3.912437 3.721367 4.776010 3.475291 2.818127 1.847357 4.244937 3.770963 4.161344 3.696239 3.876406 3.385193 3.898246 0.000000 3.278248 3.557336 3.768526 4.904514 3.650343 5.806350 4.210844 3.985972 4.846829 4.671709 5.154138 4.340080 3.378571 2.411768 5.047444 4.511254 4.906382 4.396315 4.770433 4.193533 4.768589 0.965052 0.000000 1.807612 2.251350 2.449771 4.135182 3.885954 4.866620 3.284364 3.240385 3.869250 3.399200 4.237335 3.509802 3.290350 2.402729 4.681120 4.264552 3.917972 3.675561 3.335610 2.664049 3.453341 0.984286 1.556679 0.000000 3.727743 3.326995 4.641524 3.155480 5.277122 6.501450 2.792794 1.906773 2.784078 3.385550 3.464241 1.831013 4.558721 3.866473 4.063620 4.241913 5.596526 5.311597 4.148682 3.906304 4.681638 2.825651 3.396044 3.046374 0.000000 4.661032 4.229002 5.556463 3.610518 5.671330 7.254563 3.502455 2.552219 3.391310 4.199078 4.058177 2.438681 5.039327 4.386149 4.308758 4.554231 6.371728 6.001649 5.041522 4.855847 5.538577 3.445484 3.874919 3.836925 0.964254 0.000000 3.386089 3.188113 4.266198 3.293273 4.493628 6.063380 3.062765 2.355988 3.080619 3.455758 3.893800 2.272576 3.845553 3.057032 3.919171 3.870939 5.135980 4.752133 4.067535 3.738466 4.433577 1.901046 2.447568 2.296783 0.978037 1.565412 0.000000 6.516114 6.805283 7.362200 2.419187 3.967306 4.845192 7.140246 6.492872 3.408016 4.096431 7.821971 3.813223 3.449149 3.951924 0.961784 1.572641 4.524068 4.004436 4.868258 5.492460 4.596709 5.156364 5.920751 5.624829 4.909060 5.050505 4.810672 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:1.6876,-1.7896,.3146;2.5006,-1.2641,.0799;1.9706,-2.6849,.5352;-.9952,1.4923,-1.4047;-2.8587,.0324,2.3322;-3.1156,-2.3949,-.7224;3.5404,-.0232,-.2288;3.1264,.8541,-.1496;-.1277,1.1223,-1.706;-.1247,-.1917,-1.6687;4.311,.0488,-.8001;.5514,1.5237,-1.1264;-2.3329,.0316,1.524;-1.3919,.0385,1.8005;-2.3543,1.9537,-.5335;-2.5843,1.4011,.2338;-2.3134,-1.9804,-.3901;-2.5486,-1.3503,.3182;-.1391,-1.3062,-1.5939;.5686,-1.6043,-.9666;-1.0235,-1.6127,-1.2203;.4442,.0161,2.003;.7435,-.0366,2.919;.8654,-.7413,1.5363;1.623,1.9376,.2994;1.7169,2.8658,.5433;1.1984,1.4789,1.0517;-3.1335,2.4496,-.8017; 0.9026319 0.5776916 0.5198160 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= 2.52D-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 -688.662843309737 -688.662843310 1 6.864524863148e+02 -2.858463682177e+03 8.618367173973e+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. PT1404.600S Tue Aug 1 12:59:28 2023 -19.29952 -19.29306 -19.28741 -19.28496 -19.28369 -19.27059 -19.26745 -19.26462 -19.25841 -1.20796 -1.18625 -1.17520 -1.17454 -1.16825 -1.16089 -1.15343 -1.14922 -1.14225 -0.71558 -0.70816 -0.70699 -0.69891 -0.69701 -0.69505 -0.68636 -0.68199 -0.67843 -0.67416 -0.59129 -0.58290 -0.57396 -0.55633 -0.55001 -0.54193 -0.52626 -0.51812 -0.50795 -0.49307 -0.48716 -0.47987 -0.47928 -0.46741 -0.46468 -0.45949 -0.45360 -0.14244 -0.10871 -0.09625 -0.09173 -0.07257 -0.06961 -0.05898 -0.03743 -0.02004 -0.01562 -0.00518 -0.00142 0.00216 0.00561 0.00870 0.01118 0.01704 0.02105 0.02823 0.04597 0.04743 0.05092 0.06345 0.07288 0.07574 0.07871 0.08276 0.08874 0.10068 0.10568 0.10914 0.11342 0.11766 0.12696 0.12959 0.13664 0.13979 0.14479 0.14890 0.15527 0.16637 0.18176 0.18692 0.18763 0.19221 0.20292 0.20911 0.23478 0.24048 0.25148 0.28091 0.31007 0.32009 0.32551 0.33515 0.37509 0.38039 0.38294 0.39819 0.40709 0.41065 0.41431 0.42226 0.43282 0.44562 0.45489 0.46813 0.47573 0.47854 0.48298 0.49374 0.50851 0.51402 0.54920 0.75956 0.76569 0.78390 0.79943 0.83124 0.83947 0.85597 0.86461 0.87738 0.88224 0.89126 0.90068 0.90439 0.90528 0.91082 0.91772 0.91865 0.92620 0.92710 0.93205 0.95149 0.95622 0.96518 0.97162 0.97658 1.00466 1.00719 1.05461 1.10634 1.11031 1.12142 1.12399 1.13264 1.13969 1.16585 1.17338 1.18435 1.19911 1.20641 1.22040 1.22266 1.23026 1.25011 1.27825 1.28610 1.30400 1.31161 1.33055 1.33647 1.36503 1.37656 1.38331 1.38775 1.40566 1.41003 1.42589 1.44787 1.46043 1.47453 1.50258 1.50435 1.52465 1.54152 1.54738 1.58019 1.62691 1.63673 1.65239 1.67659 1.69759 1.71124 1.75066 1.77400 1.86496 1.88121 1.88623 1.88918 1.89475 1.90085 1.90880 2.01399 2.08676 2.09725 2.10418 2.10958 2.11971 2.14905 2.16377 2.20510 2.21172 2.21211 2.24737 2.25356 2.32671 2.33062 2.33880 2.38857 2.40234 2.40809 2.43492 2.48212 2.49772 2.51875 2.52472 2.56209 2.57939 2.60453 2.62672 2.64385 2.67830 2.72083 2.76144 2.91612 2.93032 2.93939 2.94938 2.96176 2.96610 2.97454 2.98823 2.99434 2.99765 3.00879 3.01777 3.02542 3.03575 3.05460 3.12264 3.14079 3.14900 3.15839 3.16909 3.17424 3.18021 3.19134 3.20048 3.20894 3.21665 3.47455 3.54973 3.55750 3.55934 3.57589 3.58219 3.58624 3.59399 3.60803 3.69564 3.72403 3.73996 3.76011 3.76122 3.76867 3.77651 3.78730 3.79209 3.81174 4.81811 4.82326 4.83829 4.84752 4.87294 4.88077 4.89639 4.91886 4.98606 5.17431 5.20142 5.24398 5.26143 5.26933 5.30368 5.32954 5.34770 5.49389 5.49907 5.51234 5.51696 5.52578 5.53713 5.56312 5.56961 5.58219 5.77562 49.72333 49.74058 49.74449 49.75214 49.76568 49.77105 49.78438 49.79153 49.80742 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 -0.749301 0.427007 0.333390 0.422312 0.318949 0.329204 -0.657477 0.357721 -0.660058 0.491002 0.330731 0.375692 -0.658316 0.345859 -0.682918 0.363939 -0.678881 0.376964 -0.594630 0.397062 0.460434 -0.649955 0.308131 0.363058 -0.659565 0.323876 0.333300 0.332473 1.00000 -0.5352 -0.0475 4.1232 4.1580 -14.2794 -36.7273 -45.4211 0.3651 -2.6611 0.8512 17.8632 -4.5847 -13.2785 0.3651 -2.6611 0.8512 -21.4101 6.3302 60.5852 5.7874 0.9358 -14.4758 -10.8310 -0.0821 2.2486 -2.2082 -808.5824 -565.6159 -442.7990 6.3891 -122.2374 -6.1286 5.2691 -20.3353 2.1717 -176.2445 -242.7865 -214.4366 -4.3716 61.2257 -0.1618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF30 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6628433 RMSD=1.460e-09 Dipole=0.0870313,-0.8237961,-1.4106468 Quadrupole=6.4715779,1.6899875,-8.1615655,-8.4749219,1.0901661,-4.2931904 PG=C01 [X(H19O9)] 0 -2.4664678239 -0.4452057054 -0.0414542215 0 -2.7719120284 0.488341484 -0.2072236342 0 -3.2501312803 -1.0048153702 0.0137512956 0 1.7373302871 1.0519893833 0.9637108472 0 2.1478730741 -2.6278769692 -1.456646919 0 0.9792219025 -3.1769002662 2.2339824223 0 -2.8113950032 2.0846275764 -0.6152545825 0 -1.9482975486 2.429090053 -0.9043897315 0 0.83958795 1.4171731784 1.1661089519 0 0.0255473987 0.4818349023 1.6023312053 0 -3.3492070959 2.8191247472 -0.3045019005 0 0.5293948115 1.8405798444 0.3398904623 0 1.7673954995 -1.9836832173 -0.8485407227 0 1.0204498063 -1.5579956613 -1.3205614504 0 3.0543660294 0.227027012 0.3281282464 0 2.8627519034 -0.6184593685 -0.1138553781 0 0.5903853773 -2.5686441614 1.5978647078 0 1.1346623278 -2.5628879668 0.7867650561 0 -0.6534854011 -0.3395359064 1.9371871809 0 -1.4196247629 -0.4104845111 1.3116131198 0 -0.1626544032 -1.2195117144 1.9155848511 0 -0.4452210194 -0.6092378205 -1.9242127859 0 -0.7508218423 -0.8645859949 -2.8032637459 0 -1.224080383 -0.7006068804 -1.3293617499 0 -0.1167944404 2.1373480825 -1.347408455 0 0.371725087 2.7379930064 -1.9221786114 0 -0.0968732895 1.2527499056 -1.7641161527 0 3.9838280363 0.2429727434 0.5748565469 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:-2.4665,-.4452,-.0415;-2.7719,.4883,-.2072;-3.2501,-1.0048,.0138;1.7373,1.052,.9637;2.1479,-2.6279,-1.4566;.9792,-3.1769,2.234;-2.8114,2.0846,-.6153;-1.9483,2.4291,-.9044;.8396,1.4172,1.1661;.0255,.4818,1.6023;-3.3492,2.8191,-.3045;.5294,1.8406,.3399;1.7674,-1.9837,-.8485;1.0205,-1.558,-1.3206;3.0544,.227,.3281;2.8628,-.6185,-.1139;.5904,-2.5686,1.5979;1.1347,-2.5629,.7868;-.6535,-.3395,1.9372;-1.4196,-.4105,1.3116;-.1627,-1.2195,1.9156;-.4452,-.6092,-1.9242;-.7508,-.8646,-2.8033;-1.2241,-.7006,-1.3294;-.1168,2.1373,-1.3474;.3717,2.738,-1.9222;-.0969,1.2528,-1.7641;3.9838,.243,.5749; 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/ CONF30 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 45 621.5372912647 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) -0.0256561096 0.000000 0.996136 0.000000 0.964541 1.583364 0.000000 4.574262 4.692766 5.477923 0.000000 5.297071 5.956187 5.825363 4.423584 0.000000 4.951015 5.784850 5.247362 4.480159 3.909977 0.000000 2.616921 1.648083 3.183205 4.924467 6.892748 7.083121 0.000000 3.045445 2.220560 3.785427 4.355463 6.531196 7.060232 0.973237 0.000000 3.982043 3.973878 4.890783 0.990084 4.995287 4.718619 4.116847 3.617077 0.000000 3.125952 3.331713 3.932402 1.913926 4.850971 3.833382 3.941430 3.737849 1.314462 0.000000 3.391795 2.403182 3.838440 5.532088 7.824012 7.818665 0.961923 1.573067 4.655552 4.526357 0.000000 3.787536 3.609226 4.742094 1.571666 5.080760 5.381917 3.483208 2.834349 0.978841 1.921928 4.051709 0.000000 4.576451 5.208407 5.184333 3.535600 0.964128 3.398078 6.129510 5.769061 4.060230 3.888391 7.038648 4.191659 0.000000 3.877243 4.450733 4.508244 3.541728 1.560208 3.906064 5.333779 4.988338 3.881735 3.700546 6.267812 3.814256 0.980786 0.000000 5.573876 5.856655 6.431404 1.679021 3.486779 4.418736 6.224773 5.603109 2.650264 3.295795 6.937214 2.996526 2.815685 3.168801 0.000000 5.332527 5.743097 6.126410 2.284321 2.520298 3.950398 6.305079 5.749669 3.142499 3.493662 7.102237 3.420134 1.898264 2.394357 0.973094 0.000000 4.067027 4.889637 4.438980 3.850535 3.429186 0.962193 6.174378 6.138692 4.016871 3.102335 6.940277 4.585573 2.777127 3.118265 3.936903 3.449182 0.000000 4.258951 5.055624 4.717155 3.669040 2.462462 1.579750 6.255911 6.106103 4.008972 3.341500 7.089570 4.467278 1.846633 2.337451 3.417490 2.752855 0.976808 0.000000 2.685720 3.125957 3.299208 2.932575 4.960063 3.287013 4.128935 4.173295 2.431020 1.117078 4.719028 2.950164 4.040317 3.860004 4.081449 4.080257 2.575127 3.076400 0.000000 1.711104 2.223383 2.321299 3.496603 5.030620 3.776015 3.446074 3.640515 2.909561 1.723158 4.094569 3.132126 4.159125 3.768168 4.624960 4.518181 2.963062 3.381226 0.991638 0.000000 3.120434 3.772440 3.632572 3.110582 4.323653 2.288368 4.933387 4.945005 2.918615 1.740152 5.602989 3.510827 3.456796 3.462217 3.868037 3.692286 1.577394 2.182183 1.007839 1.612229 0.000000 2.767151 3.092931 3.432158 3.982877 3.319286 5.090434 3.816944 3.539875 3.912437 3.721367 4.776010 3.475291 2.818127 1.847357 4.244937 3.770963 4.161344 3.696239 3.876406 3.385193 3.898246 0.000000 3.278248 3.557336 3.768526 4.904514 3.650343 5.806350 4.210844 3.985972 4.846829 4.671709 5.154138 4.340080 3.378571 2.411768 5.047444 4.511254 4.906382 4.396315 4.770433 4.193533 4.768589 0.965052 0.000000 1.807612 2.251350 2.449771 4.135182 3.885954 4.866620 3.284364 3.240385 3.869250 3.399200 4.237335 3.509802 3.290350 2.402729 4.681120 4.264552 3.917972 3.675561 3.335610 2.664049 3.453341 0.984286 1.556679 0.000000 3.727743 3.326995 4.641524 3.155480 5.277122 6.501450 2.792794 1.906773 2.784078 3.385550 3.464241 1.831013 4.558721 3.866473 4.063620 4.241913 5.596526 5.311597 4.148682 3.906304 4.681638 2.825651 3.396044 3.046374 0.000000 4.661032 4.229002 5.556463 3.610518 5.671330 7.254563 3.502455 2.552219 3.391310 4.199078 4.058177 2.438681 5.039327 4.386149 4.308758 4.554231 6.371728 6.001649 5.041522 4.855847 5.538577 3.445484 3.874919 3.836925 0.964254 0.000000 3.386089 3.188113 4.266198 3.293273 4.493628 6.063380 3.062765 2.355988 3.080619 3.455758 3.893800 2.272576 3.845553 3.057032 3.919171 3.870939 5.135980 4.752133 4.067535 3.738466 4.433577 1.901046 2.447568 2.296783 0.978037 1.565412 0.000000 6.516114 6.805283 7.362200 2.419187 3.967306 4.845192 7.140246 6.492872 3.408016 4.096431 7.821971 3.813223 3.449149 3.951924 0.961784 1.572641 4.524068 4.004436 4.868258 5.492460 4.596709 5.156364 5.920751 5.624829 4.909060 5.050505 4.810672 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:1.6876,-1.7896,.3146;2.5006,-1.2641,.0799;1.9706,-2.6849,.5352;-.9952,1.4923,-1.4047;-2.8587,.0324,2.3322;-3.1156,-2.3949,-.7224;3.5404,-.0232,-.2288;3.1264,.8541,-.1496;-.1277,1.1223,-1.706;-.1247,-.1917,-1.6687;4.311,.0488,-.8001;.5514,1.5237,-1.1264;-2.3329,.0316,1.524;-1.3919,.0385,1.8005;-2.3543,1.9537,-.5335;-2.5843,1.4011,.2338;-2.3134,-1.9804,-.3901;-2.5486,-1.3503,.3182;-.1391,-1.3062,-1.5939;.5686,-1.6043,-.9666;-1.0235,-1.6127,-1.2203;.4442,.0161,2.003;.7435,-.0366,2.919;.8654,-.7413,1.5363;1.623,1.9376,.2994;1.7169,2.8658,.5433;1.1984,1.4789,1.0517;-3.1335,2.4496,-.8017; 0.9026319 0.5776916 0.5198160 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= 1.42D-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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670770550770 -688.689214874604 -0.018444323835 -688.689303861950 -0.000088987346 -688.689344769771 -0.000040907820 -688.689354658740 -0.000009888969 -688.689354789038 -0.000000130299 -688.689354831554 -0.000000042516 -688.689354833193 -0.000000001638 -688.689354833277 -0.000000000084 -688.689354833 9 6.863838852997e+02 -2.858501768502e+03 8.619168932144e+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. PT1253.500S Tue Aug 1 13:02:05 2023 -19.29997 -19.29170 -19.28674 -19.28412 -19.28242 -19.27028 -19.26821 -19.26455 -19.25800 -1.20728 -1.18436 -1.17377 -1.17296 -1.16645 -1.15993 -1.15221 -1.14810 -1.14101 -0.71443 -0.70708 -0.70609 -0.69722 -0.69538 -0.69317 -0.68486 -0.68112 -0.67726 -0.67294 -0.59118 -0.58242 -0.57357 -0.55592 -0.54968 -0.54208 -0.52633 -0.51838 -0.50878 -0.49247 -0.48669 -0.47965 -0.47865 -0.46796 -0.46606 -0.46033 -0.45415 -0.14276 -0.10936 -0.09734 -0.09240 -0.07360 -0.07040 -0.05922 -0.03858 -0.02033 -0.01593 -0.00635 -0.00210 0.00051 0.00460 0.00810 0.01033 0.01598 0.01998 0.02654 0.04380 0.04640 0.04876 0.05993 0.07086 0.07263 0.07507 0.07832 0.08535 0.09208 0.10391 0.10734 0.11012 0.11520 0.12532 0.12772 0.13230 0.13433 0.14102 0.14489 0.14900 0.16061 0.17154 0.18034 0.18412 0.18482 0.19596 0.20218 0.22859 0.23428 0.24377 0.25418 0.29249 0.30335 0.31263 0.31739 0.33856 0.34456 0.35489 0.36638 0.37135 0.37660 0.38429 0.39027 0.39743 0.40294 0.41155 0.42194 0.43056 0.43238 0.43804 0.44569 0.44797 0.45876 0.47089 0.47810 0.49592 0.49646 0.50668 0.51037 0.52353 0.52937 0.54355 0.56301 0.57544 0.58622 0.59199 0.61056 0.63469 0.64483 0.64946 0.66327 0.66626 0.68497 0.68673 0.70074 0.70943 0.72142 0.72662 0.73564 0.73935 0.74515 0.75278 0.76017 0.76623 0.76781 0.77982 0.78433 0.78945 0.79661 0.80655 0.80897 0.81381 0.81988 0.82836 0.83735 0.84159 0.85496 0.86252 0.87072 0.87456 0.88542 0.89392 0.90028 0.90635 0.91379 0.91986 0.93828 0.94241 0.95048 0.95217 0.97304 0.98420 0.99083 0.99675 1.00346 1.01885 1.02543 1.03535 1.03633 1.05537 1.06208 1.06568 1.07370 1.08763 1.10680 1.11062 1.12016 1.12736 1.13148 1.13477 1.15346 1.15457 1.16301 1.17143 1.18067 1.18931 1.19862 1.20210 1.21692 1.23521 1.24036 1.24575 1.25165 1.26155 1.28963 1.30147 1.31178 1.33422 1.35030 1.35539 1.36792 1.37938 1.38878 1.39238 1.40196 1.42519 1.43818 1.45249 1.46247 1.47102 1.47782 1.48713 1.49226 1.51761 1.52792 1.55057 1.56826 1.58778 1.60542 1.62712 1.63662 1.65657 1.68662 1.70681 1.75166 1.75933 1.77871 1.80954 1.87916 1.90198 1.92647 1.96869 1.97479 2.00184 2.01295 2.04051 2.06903 2.09492 2.10384 2.12544 2.15487 2.16733 2.56454 2.57586 2.59140 2.59428 2.61053 2.62227 2.63449 2.64494 2.65305 2.67250 2.69441 2.71360 2.74496 2.77620 2.78614 2.83501 2.84300 2.86096 2.89233 2.96662 2.98782 2.99357 3.00276 3.01550 3.02859 3.04210 3.05368 3.08573 3.10060 3.11377 3.13475 3.13783 3.14608 3.15633 3.15804 3.16321 3.19130 3.20295 3.22010 3.22540 3.24247 3.25512 3.25694 3.26767 3.27229 3.28599 3.29054 3.30253 3.31020 3.31291 3.32900 3.33427 3.33891 3.34264 3.36713 3.37382 3.37851 3.38748 3.40258 3.41255 3.41556 3.42753 3.45733 3.47628 3.61293 3.64548 3.66076 3.69284 3.70111 3.71758 3.74632 3.78395 3.80408 3.84543 3.85303 3.86058 3.87076 3.87693 3.89403 3.90848 3.94009 3.95241 3.95951 3.96454 3.98587 3.99370 4.01087 4.02721 4.03250 4.04311 4.08023 4.16491 4.17772 4.20157 4.20471 4.22278 4.23300 4.25573 4.26082 4.27659 4.29093 4.29223 4.36871 4.47073 4.48451 4.49109 4.50394 4.50450 4.50683 4.52459 4.60192 4.66088 4.66754 4.67082 4.68006 4.69370 4.69908 4.71519 4.74052 4.75180 4.77095 4.89829 4.90905 4.91386 4.93778 4.95158 5.00961 5.01121 5.02591 5.04625 5.05589 5.05886 5.06966 5.07504 5.08154 5.09311 5.09561 5.11801 5.12067 5.12480 5.13339 5.14688 5.15444 5.15742 5.16776 5.18865 5.19587 5.20115 5.21077 5.22119 5.23390 5.24122 5.24909 5.25761 5.28914 5.31198 5.31910 5.32561 5.33004 5.33986 5.35105 5.36702 5.38034 5.39651 5.40121 5.40779 5.41648 5.42185 5.42833 5.43435 5.44130 5.45776 5.46338 5.46830 5.48416 5.50013 5.54644 5.56363 5.56763 5.58181 5.60766 5.62221 5.63425 5.65202 5.67006 5.67735 5.68617 5.68812 5.70220 5.71752 5.74719 5.75555 6.53017 6.70299 6.77857 6.80790 6.81179 6.83400 6.83885 6.84955 6.86410 6.87703 6.88635 6.89036 6.90302 6.90560 6.91926 6.93800 6.96292 6.98332 7.01326 14.20698 14.21426 14.21697 14.22042 14.22298 14.22695 14.24030 14.24480 14.24724 14.25516 14.26033 14.26488 14.26710 14.28618 14.28672 14.29902 14.30314 14.30936 14.31386 14.32207 14.32506 14.33920 14.34635 14.35363 14.37983 14.38351 14.40885 14.51352 14.52705 14.52937 14.53691 14.54935 14.55724 14.56528 14.57580 14.66834 14.81414 14.87662 14.89750 14.90242 14.90473 14.91406 14.92872 14.94384 14.95441 49.84122 49.85820 49.86250 49.86729 49.88729 49.89150 49.91459 49.93416 49.95455 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 -0.728444 0.453821 0.282642 0.429152 0.281994 0.261738 -0.589241 0.340740 -0.716014 0.628027 0.262709 0.368837 -0.648171 0.384672 -0.610073 0.353339 -0.624458 0.372928 -0.739908 0.437706 0.507567 -0.661177 0.273491 0.397934 -0.618100 0.282170 0.352829 0.263289 1.00000 -0.4506 -0.0974 3.8550 3.8825 -14.8149 -36.3572 -44.9603 0.3303 -2.5486 0.8178 17.2292 -4.3131 -12.9161 0.3303 -2.5486 0.8178 -19.2118 5.8089 57.7680 5.4188 0.3315 -13.8823 -10.7540 -0.0349 1.3813 -2.2324 -814.5968 -561.9865 -438.4007 4.5285 -119.3615 -5.0417 4.7522 -19.8073 2.5460 -178.3168 -243.2548 -213.0705 -4.4851 61.0163 -0.3903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF30 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6893548 RMSD=6.698e-09 Dipole=0.0531199,-0.7736521,-1.3160071 Quadrupole=6.2892693,1.6369809,-7.9262502,-8.1324911,1.0392897,-4.190794 PG=C01 [X(H19O9)] 0 -2.4664678239 -0.4452057054 -0.0414542215 0 -2.7719120284 0.488341484 -0.2072236342 0 -3.2501312803 -1.0048153702 0.0137512956 0 1.7373302871 1.0519893833 0.9637108472 0 2.1478730741 -2.6278769692 -1.456646919 0 0.9792219025 -3.1769002662 2.2339824223 0 -2.8113950032 2.0846275764 -0.6152545825 0 -1.9482975486 2.429090053 -0.9043897315 0 0.83958795 1.4171731784 1.1661089519 0 0.0255473987 0.4818349023 1.6023312053 0 -3.3492070959 2.8191247472 -0.3045019005 0 0.5293948115 1.8405798444 0.3398904623 0 1.7673954995 -1.9836832173 -0.8485407227 0 1.0204498063 -1.5579956613 -1.3205614504 0 3.0543660294 0.227027012 0.3281282464 0 2.8627519034 -0.6184593685 -0.1138553781 0 0.5903853773 -2.5686441614 1.5978647078 0 1.1346623278 -2.5628879668 0.7867650561 0 -0.6534854011 -0.3395359064 1.9371871809 0 -1.4196247629 -0.4104845111 1.3116131198 0 -0.1626544032 -1.2195117144 1.9155848511 0 -0.4452210194 -0.6092378205 -1.9242127859 0 -0.7508218423 -0.8645859949 -2.8032637459 0 -1.224080383 -0.7006068804 -1.3293617499 0 -0.1167944404 2.1373480825 -1.347408455 0 0.371725087 2.7379930064 -1.9221786114 0 -0.0968732895 1.2527499056 -1.7641161527 0 3.9838280363 0.2429727434 0.5748565469