Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization basicity/ CONF139 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3919,-2.4465,2.0121;-.9708,-2.2208,1.2553;-.362,-3.4085,2.0169;2.7588,1.2531,.7796;-2.2735,1.2856,.8226;-2.544,-2.1411,-.5713;-4.2491,2.0597,-1.4224;-4.989,2.0727,-.8061;1.8295,.8829,.9401;1.8837,-.1609,.943;-4.0318,2.9891,-1.5503;1.2315,1.1229,.1202;-2.1744,.9998,-.0915;-2.9394,1.3913,-.5794;4.1997,1.8229,.522;4.2413,2.7221,.8672;-1.7614,-1.68,-.253;-2.0125,-.7319,-.1818;1.8758,-1.62,.8139;1.0903,-1.9471,1.3209;1.6097,-1.7255,-.1167;.542,-1.3917,-1.7303;-.3231,-1.6,-1.3203;.5338,-1.8128,-2.5954;.3715,1.2979,-1.0619;-.5523,1.3013,-.7267;.4629,.4196,-1.4869;4.8204,1.3277,1.0686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228875/Gau-1817.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228875/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF139 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 17 9 15 13 17 8 11 14 10 12 19 25 14 18 26 16 28 18 23 20 21 23 24 27 26 27 0.9792 0.9625 1.7099 1.7867 1.0131 1.5707 0.9629 0.9624 0.9631 0.963 1.6949 1.0452 1.0428 1.4648 1.4723 0.9881 1.7416 1.7679 0.9641 0.964 0.9834 1.7929 0.9905 0.9737 0.9797 0.9622 1.8293 0.9827 0.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 5 14 14 18 4 4 16 2 2 2 6 6 18 10 10 20 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 27 3 20 20 11 14 14 10 12 12 14 18 26 18 26 26 16 28 28 6 18 23 18 23 23 20 21 21 24 27 27 26 27 27 25 104.6306 97.6324 105.4848 104.2001 106.3106 105.8047 108.5275 108.5025 105.1749 105.7554 110.7286 112.6408 116.1178 117.731 93.7602 108.6167 108.14 104.3723 119.603 110.1041 99.2702 106.1494 118.4749 101.8253 106.7527 101.1664 103.6946 106.0 96.7012 123.5431 105.9978 100.7874 103.8122 161.6482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 7 13 1 17 13 1 9 9 9 7 13 1 17 13 2 4 10 12 14 18 20 23 26 2 4 10 12 14 18 20 23 26 17 15 19 25 13 17 19 22 25 17 15 19 25 13 17 19 22 25 4 24 5 1 6 4 5 9 1 4 24 5 1 6 4 5 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.5205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6444 176.489 174.7564 179.8775 170.8756 174.4865 165.2603 171.0251 175.8521 179.968 174.6002 183.9616 179.7655 182.8852 185.8542 180.8917 175.1873 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 3 3 3 20 20 20 2 2 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 26 26 26 5 5 14 14 18 18 2 2 6 6 18 18 23 24 12 26 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 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 17 17 17 17 17 17 22 22 25 25 17 17 17 17 17 17 19 19 19 19 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 27 27 27 27 6 18 23 6 18 23 10 21 10 21 5 18 26 5 18 26 16 28 16 28 20 21 20 21 26 27 26 27 2 6 23 2 6 23 2 6 23 12 27 12 27 12 27 24 27 24 27 24 27 25 25 22 22 40.0992 165.6732 -89.5166 146.6638 -87.7622 17.048 79.1361 -25.3421 -174.0745 81.4473 -33.665 89.6207 -160.612 76.7673 -159.9471 -50.1798 -156.9419 -44.1622 89.3956 -157.8248 157.3565 -95.3961 -87.8984 19.3491 -155.3621 97.6473 89.8241 -17.1666 -27.8294 105.9585 -129.884 -150.9389 -17.1509 107.0066 86.7748 -139.4373 -15.2798 30.6099 134.0002 157.097 -99.5127 -82.1937 21.1966 130.3774 -102.0256 -1.9634 125.6337 -118.0468 9.5503 53.9391 168.1992 46.2763 -63.3422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 586.7780508741 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= 2.34D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00179 0.00228 0.00270 0.00378 0.00395 0.00448 0.00618 0.00661 0.00978 0.01079 0.01272 0.01382 0.01533 0.01876 0.02081 0.02130 0.02331 0.02489 0.02748 0.03332 0.03399 0.03658 0.03836 0.03996 0.04151 0.04311 0.04594 0.04905 0.05007 0.05299 0.05577 0.05666 0.05803 0.06175 0.06216 0.06384 0.06728 0.06947 0.07261 0.07429 0.07824 0.08093 0.08272 0.08670 0.08791 0.09247 0.09818 0.10208 0.10664 0.11228 0.12345 0.13052 0.13932 0.15771 0.15921 0.16007 0.16055 0.30224 0.38106 0.42623 0.43652 0.47404 0.47719 0.48582 0.49626 0.50222 0.50618 0.51924 0.54010 0.54616 0.54770 0.54830 0.54909 0.54949 0.54959 0.55101 0.70080 -1.10732588e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.85627 1.82381 3.34865 3.39969 1.90708 3.03220 1.82461 1.82400 1.82590 1.82584 3.30849 1.95793 1.95288 2.85339 2.86970 1.86283 3.33049 3.36474 1.82700 1.82728 1.86164 3.39240 1.86439 1.85235 1.85775 1.82343 3.49541 1.85925 1.85294 1.83795 1.70793 1.94531 1.82789 1.93907 1.92909 1.90907 1.91096 1.82733 1.85306 1.98938 2.00398 2.00975 2.03235 1.57265 1.93007 1.92688 1.83261 2.05745 1.90497 1.69673 1.85303 2.10393 1.83100 1.85392 1.76051 1.80697 1.85828 1.66710 2.20262 1.86119 1.75802 1.81957 2.83765 2.96040 3.15011 3.03942 3.02071 3.09537 2.98903 2.99260 2.84218 3.01997 3.11690 3.13606 3.03941 3.22124 3.07452 3.17555 3.25457 3.16011 3.09021 0.57625 2.71564 -1.69667 2.56045 -1.58335 0.28752 1.46900 -0.33493 -2.91642 1.56284 -0.77422 1.46000 -3.04945 1.26483 -2.78414 -1.01040 -2.83877 -0.81992 1.44823 -2.81611 2.69632 -1.72738 -1.56340 0.29608 -2.66077 1.74865 1.60186 -0.27191 -0.49335 1.78247 -2.25348 -2.68451 -0.40868 1.83854 1.53125 -2.47611 -0.22888 0.50986 2.32759 2.72951 -1.73595 -1.50497 0.31276 2.21316 -1.80057 -0.04946 2.21999 -2.14216 0.12729 0.99846 3.00679 0.82676 -1.10033 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00047 -0.00043 -0.00006 0.00037 -0.00001 0.00000 -0.00000 -0.00000 0.00006 0.00015 0.00012 -0.00046 -0.00027 -0.00002 0.00009 0.00020 -0.00001 -0.00001 -0.00001 0.00032 0.00003 0.00002 -0.00001 0.00001 0.00011 -0.00001 0.00002 0.00008 -0.00011 0.00069 0.00007 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00009 0.00006 -0.00008 -0.00009 -0.00024 0.00026 -0.00018 -0.00016 -0.00001 -0.00029 -0.00034 0.00018 0.00000 0.00042 -0.00000 -0.00018 -0.00024 -0.00000 -0.00005 -0.00012 0.00006 -0.00008 0.00001 -0.00001 -0.00015 0.00024 -0.00010 0.00011 0.00020 -0.00009 -0.00035 0.00032 0.00014 -0.00014 -0.00013 -0.00005 0.00011 -0.00006 0.00034 0.00009 -0.00028 -0.00028 0.00002 -0.00059 -0.00110 -0.00108 0.00014 -0.00037 -0.00035 -0.00008 0.00013 0.00015 0.00036 0.00119 0.00114 0.00136 0.00126 0.00120 0.00142 -0.00036 -0.00054 -0.00028 -0.00046 0.00038 0.00026 0.00037 0.00026 -0.00011 -0.00010 -0.00011 -0.00011 0.00008 -0.00045 0.00006 -0.00012 -0.00066 -0.00014 0.00007 -0.00046 0.00005 0.00025 0.00021 0.00011 0.00006 0.00009 0.00005 0.00027 0.00034 0.00032 0.00040 -0.00004 0.00003 0.00028 0.00014 -0.00038 -0.00029 -0.00002 -0.00000 0.00029 0.00015 -0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00000 0.00019 0.00001 -0.00003 -0.00007 -0.00006 -0.00003 0.00009 0.00007 -0.00000 -0.00001 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0.00020 0.00007 0.00004 0.00007 0.00004 0.00031 0.00035 0.00031 0.00035 -0.00004 0.00000 0.00040 0.00042 -0.00042 -0.00029 1.85629 1.82380 3.34847 3.39941 1.90701 3.03250 1.82460 1.82399 1.82589 1.82584 3.30873 1.95809 1.95297 2.85286 2.86937 1.86278 3.33067 3.36501 1.82699 1.82726 1.86161 3.39276 1.86440 1.85239 1.85771 1.82343 3.49571 1.85923 1.85292 1.83799 1.70771 1.94601 1.82785 1.93899 1.92910 1.90908 1.91097 1.82727 1.85312 1.98944 2.00387 2.00969 2.03216 1.57289 1.92993 1.92672 1.83258 2.05718 1.90463 1.69680 1.85303 2.10448 1.83094 1.85389 1.76032 1.80699 1.85827 1.66716 2.20259 1.86106 1.75805 1.81956 2.83747 2.96078 3.15008 3.03950 3.02085 3.09543 2.98880 2.99263 2.84216 3.01989 3.11680 3.13615 3.03962 3.22127 3.07456 3.17551 3.25435 3.16000 3.09009 0.57575 2.71462 -1.69776 2.56066 -1.58366 0.28715 1.46899 -0.33476 -2.91630 1.56314 -0.77301 1.46129 -3.04797 1.26594 -2.78294 -1.00902 -2.83930 -0.82066 1.44777 -2.81678 2.69642 -1.72732 -1.56327 0.29618 -2.66085 1.74859 1.60180 -0.27195 -0.49339 1.78186 -2.25344 -2.68469 -0.40944 1.83844 1.53119 -2.47675 -0.22887 0.51010 2.32779 2.72958 -1.73591 -1.50489 0.31280 2.21347 -1.80022 -0.04915 2.22034 -2.14220 0.12729 0.99885 3.00721 0.82634 -1.10062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.001725 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.183271e-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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 17 9 15 13 17 8 11 14 10 12 19 25 14 18 26 16 28 18 23 20 21 23 24 27 26 27 0.9823 0.9651 1.772 1.799 1.0092 1.6046 0.9655 0.9652 0.9662 0.9662 1.7508 1.0361 1.0334 1.5099 1.5186 0.9858 1.7624 1.7805 0.9668 0.967 0.9851 1.7952 0.9866 0.9802 0.9831 0.9649 1.8497 0.9839 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 5 14 14 18 4 4 16 2 2 2 6 6 18 10 10 20 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 27 3 20 20 11 14 14 10 12 12 14 18 26 18 26 26 16 28 28 6 18 23 18 23 23 20 21 21 24 27 27 26 27 27 25 105.3068 97.8572 111.4579 104.7304 111.1005 110.5285 109.3818 109.4901 104.6985 106.1723 113.983 114.8194 115.1501 116.4453 90.1062 110.585 110.4019 105.001 117.8834 109.1465 97.2153 106.1705 120.5463 104.9087 106.2217 100.8695 103.532 106.4718 95.5176 126.2006 106.6385 100.7274 104.2535 162.5856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 9 9 7 13 1 17 13 1 9 9 9 7 13 1 17 2 4 10 12 14 18 20 23 26 2 4 10 12 14 18 20 23 17 15 19 25 13 17 19 22 25 17 15 19 25 13 17 19 22 4 24 5 1 6 4 5 9 1 4 24 5 1 6 4 5 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.6182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.488 174.1459 173.0738 177.3517 171.2587 171.4631 162.8448 173.0316 178.5855 179.6829 174.1455 184.5636 176.1573 181.9455 186.4731 181.0611 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 3 3 3 20 20 20 2 2 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 26 26 26 5 5 14 14 18 18 2 2 6 6 18 18 23 24 12 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 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 17 17 17 17 17 17 22 22 25 17 17 17 17 17 17 19 19 19 19 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 27 27 27 6 18 23 6 18 23 10 21 10 21 5 18 26 5 18 26 16 28 16 28 20 21 20 21 26 27 26 27 2 6 23 2 6 23 2 6 23 12 27 12 27 12 27 24 27 24 27 24 27 25 25 22 33.017 155.5947 -97.2122 146.703 -90.7193 16.4738 84.1673 -19.19 -167.0987 89.544 -44.3593 83.6519 -174.7206 72.4696 -159.5192 -57.8918 -162.6494 -46.9778 82.9774 -161.3511 154.4877 -98.9717 -89.5762 16.9644 -152.4512 100.1901 91.7798 -15.579 -28.2671 102.1282 -129.1152 -153.8111 -23.4158 105.3408 87.7341 -141.8705 -13.1139 29.2131 133.3612 156.3894 -99.4624 -86.2282 17.9199 126.805 -103.1652 -2.8338 127.196 -122.7366 7.2932 57.2073 172.2765 47.3701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0240192741 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3919,-2.4465,2.0121;-.9708,-2.2208,1.2553;-.362,-3.4085,2.0169;2.7588,1.2531,.7796;-2.2735,1.2856,.8226;-2.5439,-2.1411,-.5713;-4.2491,2.0597,-1.4224;-4.989,2.0727,-.8061;1.8295,.8829,.9401;1.8837,-.1609,.943;-4.0318,2.9891,-1.5503;1.2315,1.1229,.1202;-2.1744,.9998,-.0915;-2.9393,1.3913,-.5794;4.1996,1.8229,.522;4.2413,2.7221,.8672;-1.7614,-1.68,-.253;-2.0125,-.7319,-.1818;1.8758,-1.6199,.8139;1.0903,-1.9471,1.3209;1.6097,-1.7255,-.1167;.542,-1.3917,-1.7303;-.323,-1.6,-1.3203;.5338,-1.8128,-2.5954;.3715,1.2979,-1.0619;-.5523,1.3013,-.7267;.4629,.4196,-1.4869;4.8204,1.3277,1.0686; 0.000000 0.979175 0.000000 0.962527 1.536671 0.000000 5.013214 5.119007 5.744612 0.000000 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3.88599 3.90145 3.91185 3.92263 3.93226 3.93600 3.93872 3.96135 4.95300 4.97040 4.97708 4.98742 5.00345 5.01678 5.03834 5.04435 5.17328 5.36645 5.38224 5.38628 5.40394 5.41418 5.45827 5.48605 5.49583 5.58655 5.59267 5.64963 5.65949 5.67510 5.68406 5.69209 5.72086 5.77365 5.78774 49.84040 49.85533 49.87507 49.89982 49.90982 49.91871 49.92392 49.93769 49.97322 1-A. -4.0040 -1.6291 -1.8078 4.6855 4.1421 -31.6055 -50.7866 -7.5148 3.5866 19.0295 30.2254 -5.5221 -24.7033 -7.5148 3.5866 19.0295 -13.2020 12.7365 33.8870 -20.9477 -127.9234 -102.6477 -18.0645 -3.3214 -19.1324 -3.3148 -766.7466 -691.7242 -271.6062 -86.2110 109.5525 -17.7200 76.6983 23.5151 83.1159 -182.4263 -366.8216 -255.7986 214.2939 -49.2207 0.2201 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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6.243451 2.749751 3.094280 2.796775 3.074398 1.851346 0.000000 3.416235 2.696383 3.869197 4.794674 4.217051 2.432197 5.398208 6.004157 4.062482 3.542014 6.018804 3.528938 3.529267 4.126892 6.129926 6.801405 1.795179 2.259017 3.048287 3.006429 2.234201 0.983079 0.000000 4.688292 4.106334 5.024455 5.132849 5.559890 3.771287 6.351471 7.063665 4.657861 4.122221 6.880081 4.117371 4.796551 5.286838 6.168573 6.922378 3.308240 3.744557 3.545793 3.857840 2.566884 0.964920 1.560592 0.000000 4.831624 4.362802 5.675630 3.072801 3.289337 4.502911 4.673912 5.484545 2.545669 2.907902 4.829650 1.518580 2.758945 3.341041 4.284419 4.636755 3.697304 3.209198 3.753569 4.057074 3.332314 2.800698 3.004308 3.521714 0.000000 4.560098 3.996933 5.426049 3.687138 2.354975 3.938127 3.838873 4.592093 2.976231 3.315323 4.067533 2.032168 1.780544 2.388598 5.031705 5.315692 3.190907 2.507605 4.084772 4.156606 3.709050 3.108611 2.992036 3.861151 0.983874 0.000000 4.523761 3.996672 5.270006 3.389752 3.747492 4.031518 4.977083 5.780599 2.847401 2.866766 5.270986 1.954954 3.087907 3.677536 4.593869 5.110414 3.244161 2.993781 3.324980 3.666621 2.695854 1.849693 2.176577 2.541790 0.980532 1.550646 0.000000 6.643470 6.954737 7.313920 2.142754 7.206673 8.492530 9.530727 10.243891 3.087550 3.385286 9.558314 3.783038 7.209184 8.022067 0.966955 1.534166 7.533802 7.396943 4.363237 5.114076 4.807011 5.985229 6.596563 6.626776 5.063553 5.779835 5.286335 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= 319 319 319 319 319 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= 2.59D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 -1.57529506e+00 -6.40938298e-01 -7.11236228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000747302 0.001287754 0.002430772 -0.002074890 0.000892388 -0.002770200 -0.000006936 -0.003227220 0.001076258 -0.002133638 -0.000860227 0.000465942 -0.000024096 0.000933504 0.002799563 -0.002200575 -0.001589241 -0.000705251 0.000580396 -0.001713360 -0.001701184 -0.003324411 -0.000752767 0.001877983 0.000487518 0.000444201 0.000071146 0.000225354 0.002782176 0.000080669 0.000886724 0.003622093 -0.001460630 0.001218588 -0.000463685 0.001980589 0.001407640 -0.000962086 -0.000753609 -0.000080332 -0.000140420 0.000032209 0.000179240 -0.000113310 -0.001505186 -0.000207419 0.003591565 0.000175787 0.002456489 -0.000879818 0.000545529 -0.000573858 0.002387594 -0.000214327 0.001043610 -0.001834624 0.000815071 0.000315846 -0.000223164 0.000297476 -0.000829030 -0.000100998 -0.003068650 0.003052270 0.001147575 0.001726388 -0.002552977 -0.000737712 0.001267621 0.000434825 -0.001149128 -0.002497229 0.000002640 0.001839360 -0.001862002 -0.001956319 -0.000147119 0.000293435 0.000358624 -0.001654688 -0.000727031 0.002567416 -0.002378641 0.001328864 0.003622093 0.001586528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.764089703346 -688.764092269786 -0.000002566440 -688.764092284095 -0.000000014309 -688.764092295248 -0.000000011153 -688.764092296246 -0.000000000998 -688.764092296272 -0.000000000026 -688.764092296 6 6.863428609580e+02 -2.780706917177e+03 8.229887725913e+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) PT10490.900S Tue Aug 1 12:16:19 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 -0.738409 0.413670 0.320877 0.530642 0.326019 0.343158 -0.644804 0.328435 -0.749123 0.507637 0.327918 0.501678 -0.822824 0.501540 -0.642074 0.337856 -0.744331 0.435850 -0.738189 0.441678 0.351874 -0.733969 0.382829 0.363013 -0.748010 0.430977 0.381237 0.334842 1.00000 -19.17354 -19.15030 -19.14225 -19.13550 -19.13432 -19.13304 -19.12873 -19.12824 -19.12662 -1.07841 -1.03710 -1.03513 -1.03004 -1.02319 -1.01956 -1.01504 -1.01052 -1.00238 -0.57880 -0.56443 -0.55127 -0.54940 -0.54562 -0.54334 -0.54245 -0.53616 -0.53213 -0.53001 -0.44968 -0.43677 -0.42710 -0.41756 -0.41398 -0.40408 -0.39707 -0.39512 -0.37843 -0.35063 -0.33706 -0.33667 -0.33399 -0.33239 -0.33165 -0.32912 -0.32428 0.00159 0.02416 0.03313 0.05249 0.06295 0.06522 0.08901 0.09385 0.10301 0.10588 0.11027 0.11797 0.12674 0.13281 0.13874 0.14619 0.14779 0.15162 0.15890 0.16531 0.17444 0.17479 0.18276 0.18491 0.19314 0.20277 0.20764 0.21185 0.21634 0.22383 0.23052 0.23432 0.24234 0.24839 0.25821 0.26130 0.26396 0.26656 0.26972 0.27647 0.28058 0.28746 0.28801 0.29924 0.30165 0.31745 0.32678 0.33846 0.36004 0.36799 0.40031 0.42874 0.45476 0.46337 0.47128 0.49101 0.49171 0.49910 0.50294 0.51749 0.52916 0.53255 0.54411 0.56102 0.57196 0.57516 0.59472 0.60630 0.61453 0.63946 0.64469 0.65184 0.66628 0.69064 0.91395 0.92249 0.92424 0.93291 0.94179 0.95036 0.96148 0.97824 0.98825 0.98971 0.99448 1.00474 1.00728 1.01749 1.02484 1.03299 1.03371 1.05083 1.06114 1.07885 1.08863 1.09627 1.10882 1.11218 1.11591 1.14634 1.15297 1.19056 1.20945 1.22752 1.24809 1.26043 1.26644 1.27474 1.28137 1.29056 1.29511 1.30151 1.31987 1.32526 1.33434 1.34638 1.36880 1.37980 1.39748 1.41186 1.41867 1.44518 1.47018 1.47627 1.51910 1.53209 1.54323 1.55502 1.56929 1.57541 1.58425 1.59225 1.61202 1.62345 1.63898 1.66132 1.66676 1.69531 1.70069 1.71351 1.73534 1.76521 1.78015 1.82072 1.84448 1.86003 1.91008 1.96514 1.96830 2.02139 2.03313 2.04282 2.04853 2.06187 2.08703 2.12240 2.18269 2.22843 2.24700 2.25343 2.25765 2.30961 2.31829 2.32224 2.35531 2.42642 2.46804 2.52573 2.54463 2.56153 2.56235 2.57670 2.58712 2.59979 2.61042 2.68546 2.69180 2.71346 2.73600 2.75874 2.76752 2.79314 2.80203 2.84182 2.85676 2.88593 3.06715 3.08241 3.09168 3.09582 3.10247 3.10868 3.11869 3.12179 3.13011 3.13849 3.14342 3.15089 3.15564 3.16746 3.17215 3.18860 3.26363 3.28592 3.28880 3.30202 3.31104 3.32296 3.32396 3.33524 3.34282 3.35472 3.46456 3.64934 3.66535 3.67301 3.70035 3.70729 3.71282 3.72620 3.75835 3.85614 3.86790 3.87279 3.89275 3.90280 3.91598 3.92083 3.92802 3.92991 3.95687 4.95136 4.96569 4.97097 4.98820 5.00015 5.01308 5.03249 5.04028 5.15142 5.36286 5.37086 5.38350 5.39887 5.40470 5.45206 5.47912 5.49497 5.58433 5.58996 5.63876 5.65082 5.66681 5.67360 5.67688 5.72254 5.73460 5.74143 49.83361 49.84832 49.87053 49.89335 49.90340 49.91313 49.91814 49.93076 49.96854 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 -0.745991 0.414581 0.325349 0.533429 0.329214 0.344180 -0.653793 0.330673 -0.714405 0.497998 0.329933 0.497902 -0.802428 0.478517 -0.647275 0.337777 -0.740719 0.430716 -0.741819 0.419598 0.369068 -0.729281 0.379655 0.368385 -0.754762 0.434584 0.373492 0.335423 1.00000 -1.68385030e+00 -7.48066509e-01 -7.80586142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2799 -1.9014 -1.9841 5.0862 9.3709 -29.0891 -51.2390 -9.1733 2.2488 17.4428 33.0233 -5.4367 -27.5866 -9.1733 2.2488 17.4428 -41.7659 7.9051 32.8528 -24.1359 -143.6815 -97.2950 -12.7888 2.8515 -25.3332 -1.0743 -512.9268 -663.7943 -278.2665 -56.7155 62.7697 -38.8147 42.3871 24.2270 86.7960 -145.3386 -402.1082 -243.7932 201.6398 -53.1727 -2.3190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7640923 8.275E-9 1.411E-5 23.7731925,0.4501878,-24.2233803,2.5673589,9.1624622,8.4127474 C01 [X(H19O9)] -1.7026794 1.0367582 0.1740271 -0.000015795 -0.000016264 -0.000002617 0.000017856 0.000007411 0.000024702 -0.000008594 0.000015490 0.000010302 0.000006944 0.000006061 -0.000000162 0.000007996 -0.000001701 -0.000014531 0.000001688 0.000005661 0.000022544 -0.000010439 0.000003615 -0.000014877 0.000013406 0.000006031 -0.000004114 0.000018748 0.000020520 0.000007774 -0.000007345 -0.000032522 -0.000019600 -0.000002306 -0.000011751 -0.000005032 -0.000022031 0.000000623 -0.000011987 -0.000031514 0.000017096 0.000003741 0.000021673 -0.000013442 0.000005910 -0.000001832 -0.000002482 0.000002199 0.000002219 -0.000011872 -0.000006996 -0.000023467 -0.000000801 -0.000023957 0.000009199 -0.000016760 -0.000001539 -0.000014428 0.000023353 0.000029213 0.000016891 0.000006616 -0.000014592 -0.000008890 0.000002312 -0.000009192 -0.000013828 -0.000018799 0.000021185 0.000025130 -0.000006682 0.000001285 0.000000851 0.000005243 0.000010938 0.000015873 -0.000023945 0.000005228 0.000019215 -0.000000906 0.000001313 -0.000007286 0.000026170 -0.000011742 -0.000009936 0.000011725 -0.000005398 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:-.3919,-2.444,1.9813;-.9728,-2.2404,1.2157;-.4641,-3.3978,2.1093;2.8103,1.251,.7935;-2.2856,1.3245,.9372;-2.6054,-2.1122,-.5479;-4.235,2.0979,-1.4559;-5.0865,2.0269,-1.0049;1.8959,.849,.9375;1.9647,-.1841,.8993;-4.1077,3.0459,-1.5927;1.2803,1.1003,.1465;-2.1943,1.0334,.0211;-2.9441,1.4408,-.4725;4.26,1.9025,.5731;4.2678,2.8227,.8698;-1.7969,-1.6612,-.2749;-2.0363,-.7121,-.1637;1.9138,-1.6795,.6963;1.1545,-2.0052,1.2355;1.58,-1.7299,-.2239;.5308,-1.4537,-1.724;-.353,-1.6514,-1.3415;.5674,-1.9051,-2.5761;.3434,1.2553,-1.0385;-.5713,1.2575,-.6761;.4342,.3744,-1.4595;4.9174,1.4563,1.1242; Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization basicity/ CONF139 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3919,-2.444,1.9813;-.9728,-2.2404,1.2157;-.4641,-3.3978,2.1093;2.8103,1.251,.7935;-2.2856,1.3245,.9372;-2.6054,-2.1122,-.5479;-4.235,2.0979,-1.4559;-5.0865,2.0269,-1.0049;1.8959,.849,.9375;1.9647,-.1841,.8993;-4.1077,3.0459,-1.5927;1.2803,1.1003,.1465;-2.1943,1.0334,.0211;-2.9441,1.4408,-.4725;4.26,1.9025,.5731;4.2678,2.8227,.8698;-1.7969,-1.6612,-.2749;-2.0363,-.7121,-.1637;1.9138,-1.6795,.6963;1.1545,-2.0052,1.2355;1.58,-1.7299,-.2239;.5308,-1.4537,-1.724;-.353,-1.6514,-1.3415;.5674,-1.9051,-2.5761;.3434,1.2553,-1.0385;-.5713,1.2575,-.6761;.4342,.3744,-1.4595;4.9174,1.4563,1.1242; Optimization basicity/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF139/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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 17 9 15 13 17 8 11 14 10 12 19 25 14 18 26 16 28 18 23 20 21 23 24 27 26 27 0.9823 0.9651 1.772 1.799 1.0092 1.6046 0.9655 0.9652 0.9662 0.9662 1.7508 1.0361 1.0334 1.5099 1.5186 0.9858 1.7624 1.7805 0.9668 0.967 0.9851 1.7952 0.9866 0.9802 0.9831 0.9649 1.8497 0.9839 0.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 5 14 14 18 4 4 16 2 2 2 6 6 18 10 10 20 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 27 3 20 20 11 14 14 10 12 12 14 18 26 18 26 26 16 28 28 6 18 23 18 23 23 20 21 21 24 27 27 26 27 27 25 105.3068 97.8572 111.4579 104.7304 111.1005 110.5285 109.3818 109.4901 104.6985 106.1723 113.983 114.8194 115.1501 116.4453 90.1062 110.585 110.4019 105.001 117.8834 109.1465 97.2153 106.1705 120.5463 104.9087 106.2217 100.8695 103.532 106.4718 95.5176 126.2006 106.6385 100.7274 104.2535 162.5856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 7 13 1 17 13 1 9 9 9 7 13 1 17 13 2 4 10 12 14 18 20 23 26 2 4 10 12 14 18 20 23 26 17 15 19 25 13 17 19 22 25 17 15 19 25 13 17 19 22 25 4 24 5 1 6 4 5 9 1 4 24 5 1 6 4 5 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.6182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.488 174.1459 173.0738 177.3517 171.2587 171.4631 162.8448 173.0316 178.5855 179.6829 174.1455 184.5636 176.1573 181.9455 186.4731 181.0611 177.0562 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 3 3 3 20 20 20 2 2 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 26 26 26 5 5 14 14 18 18 2 2 6 6 18 18 23 24 12 26 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 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 17 17 17 17 17 17 22 22 25 25 17 17 17 17 17 17 19 19 19 19 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 27 27 27 27 6 18 23 6 18 23 10 21 10 21 5 18 26 5 18 26 16 28 16 28 20 21 20 21 26 27 26 27 2 6 23 2 6 23 2 6 23 12 27 12 27 12 27 24 27 24 27 24 27 25 25 22 22 33.017 155.5947 -97.2122 146.703 -90.7193 16.4738 84.1673 -19.19 -167.0987 89.544 -44.3593 83.6519 -174.7206 72.4696 -159.5192 -57.8918 -162.6494 -46.9778 82.9774 -161.3511 154.4877 -98.9717 -89.5762 16.9644 -152.4512 100.1901 91.7798 -15.579 -28.2671 102.1282 -129.1152 -153.8111 -23.4158 105.3408 87.7341 -141.8705 -13.1139 29.2131 133.3612 156.3894 -99.4624 -86.2282 17.9199 126.805 -103.1652 -2.8338 127.196 -122.7366 7.2932 57.2073 172.2765 47.3701 -63.0444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00074 0.00086 0.00115 0.00125 0.00152 0.00180 0.00212 0.00262 0.00296 0.00328 0.00388 0.00479 0.00524 0.00606 0.00705 0.00768 0.00815 0.00821 0.00943 0.01078 0.01092 0.01163 0.01211 0.01248 0.01302 0.01324 0.01329 0.01402 0.01515 0.01594 0.01639 0.01745 0.01759 0.01892 0.01896 0.01924 0.02009 0.02091 0.02230 0.02388 0.02631 0.02952 0.03028 0.03225 0.03546 0.03752 0.04244 0.04571 0.04737 0.04946 0.06025 0.06571 0.07122 0.07673 0.07810 0.08522 0.09622 0.18815 0.31937 0.34599 0.39498 0.42050 0.43092 0.43900 0.44580 0.45567 0.46020 0.46170 0.47168 0.52096 0.52313 0.52320 0.52575 0.52578 0.52692 0.52727 0.52842 Angle between quadratic step and forces= 70.18 degrees. 1 2 3 0.00115194 0.00000132 0.00000000 0.00000130 0.00000033 0.00000033 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 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 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 1.85627 1.82381 3.34865 3.39969 1.90708 3.03220 1.82461 1.82400 1.82590 1.82584 3.30849 1.95793 1.95288 2.85339 2.86970 1.86283 3.33049 3.36474 1.82700 1.82728 1.86164 3.39240 1.86439 1.85235 1.85775 1.82343 3.49541 1.85925 1.85294 1.83795 1.70793 1.94531 1.82789 1.93907 1.92909 1.90907 1.91096 1.82733 1.85306 1.98938 2.00398 2.00975 2.03235 1.57265 1.93007 1.92688 1.83261 2.05745 1.90497 1.69673 1.85303 2.10393 1.83100 1.85392 1.76051 1.80697 1.85828 1.66710 2.20262 1.86119 1.75802 1.81957 2.83765 2.96040 3.15011 3.03942 3.02071 3.09537 2.98903 2.99260 2.84218 3.01997 3.11690 3.13606 3.03941 3.22124 3.07452 3.17555 3.25457 3.16011 3.09021 0.57625 2.71564 -1.69667 2.56045 -1.58335 0.28752 1.46900 -0.33493 -2.91642 1.56284 -0.77422 1.46000 -3.04945 1.26483 -2.78414 -1.01040 -2.83877 -0.81992 1.44823 -2.81611 2.69632 -1.72738 -1.56340 0.29608 -2.66077 1.74865 1.60186 -0.27191 -0.49335 1.78247 -2.25348 -2.68451 -0.40868 1.83854 1.53125 -2.47611 -0.22888 0.50986 2.32759 2.72951 -1.73595 -1.50497 0.31276 2.21316 -1.80057 -0.04946 2.21999 -2.14216 0.12729 0.99846 3.00679 0.82676 -1.10033 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00082 0.00063 -0.00001 -0.00013 -0.00003 -0.00002 -0.00002 -0.00001 0.00065 0.00034 0.00004 -0.00133 -0.00027 -0.00008 0.00037 0.00023 -0.00002 -0.00002 -0.00006 0.00079 -0.00010 0.00010 -0.00012 -0.00002 0.00095 -0.00002 -0.00006 0.00000 -0.00040 0.00141 -0.00010 -0.00129 -0.00061 0.00008 0.00006 -0.00022 0.00005 0.00020 -0.00054 0.00016 -0.00065 0.00085 -0.00004 -0.00035 -0.00007 -0.00148 -0.00082 -0.00031 -0.00006 0.00307 -0.00058 0.00074 0.00009 0.00003 0.00002 0.00131 -0.00080 -0.00054 0.00040 -0.00014 -0.00087 0.00076 0.00003 0.00025 -0.00017 0.00021 0.00035 -0.00033 -0.00071 -0.00015 -0.00023 0.00023 0.00016 -0.00001 0.00026 0.00005 0.00014 0.00029 -0.00040 0.00166 -0.00037 -0.00117 0.00307 0.00104 0.00024 -0.00015 -0.00034 -0.00006 -0.00025 0.00265 0.00300 0.00393 0.00124 0.00159 0.00252 -0.00100 -0.00134 -0.00082 -0.00116 -0.00076 -0.00049 -0.00073 -0.00046 -0.00033 -0.00017 -0.00032 -0.00016 -0.00019 -0.00282 0.00048 -0.00049 -0.00312 0.00018 -0.00029 -0.00292 0.00038 0.00039 0.00059 -0.00059 -0.00040 -0.00013 0.00006 0.00028 0.00009 0.00046 0.00026 -0.00078 -0.00098 0.00085 0.00163 -0.00043 0.00006 -0.00006 -0.00002 0.00082 0.00063 -0.00001 -0.00013 -0.00003 -0.00002 -0.00002 -0.00001 0.00065 0.00034 0.00004 -0.00133 -0.00027 -0.00008 0.00037 0.00023 -0.00002 -0.00002 -0.00006 0.00079 -0.00010 0.00010 -0.00012 -0.00002 0.00095 -0.00002 -0.00006 0.00000 -0.00040 0.00141 -0.00010 -0.00129 -0.00061 0.00008 0.00006 -0.00022 0.00004 0.00020 -0.00054 0.00016 -0.00065 0.00085 -0.00004 -0.00035 -0.00007 -0.00148 -0.00082 -0.00031 -0.00006 0.00307 -0.00058 0.00074 0.00009 0.00003 0.00002 0.00131 -0.00080 -0.00054 0.00040 -0.00014 -0.00087 0.00076 0.00003 0.00025 -0.00017 0.00021 0.00035 -0.00032 -0.00071 -0.00015 -0.00023 0.00023 0.00016 -0.00001 0.00026 0.00005 0.00014 0.00029 -0.00040 0.00166 -0.00037 -0.00117 0.00307 0.00104 0.00024 -0.00015 -0.00034 -0.00006 -0.00025 0.00265 0.00300 0.00393 0.00124 0.00159 0.00252 -0.00100 -0.00134 -0.00082 -0.00116 -0.00076 -0.00049 -0.00073 -0.00046 -0.00033 -0.00017 -0.00032 -0.00016 -0.00019 -0.00282 0.00048 -0.00049 -0.00312 0.00018 -0.00029 -0.00292 0.00038 0.00039 0.00059 -0.00059 -0.00040 -0.00013 0.00006 0.00028 0.00009 0.00046 0.00026 -0.00078 -0.00098 0.00085 0.00163 -0.00043 0.00006 1.85622 1.82379 3.34947 3.40032 1.90707 3.03207 1.82459 1.82398 1.82588 1.82583 3.30914 1.95827 1.95292 2.85206 2.86943 1.86275 3.33085 3.36497 1.82698 1.82725 1.86158 3.39318 1.86429 1.85245 1.85763 1.82342 3.49636 1.85924 1.85287 1.83795 1.70753 1.94672 1.82779 1.93777 1.92847 1.90916 1.91102 1.82711 1.85310 1.98958 2.00344 2.00990 2.03170 1.57350 1.93003 1.92653 1.83254 2.05597 1.90415 1.69641 1.85296 2.10700 1.83043 1.85466 1.76060 1.80700 1.85830 1.66841 2.20182 1.86065 1.75843 1.81943 2.83678 2.96116 3.15014 3.03967 3.02054 3.09558 2.98938 2.99227 2.84147 3.01982 3.11668 3.13629 3.03958 3.22123 3.07478 3.17560 3.25471 3.16041 3.08981 0.57792 2.71527 -1.69784 2.56352 -1.58231 0.28776 1.46884 -0.33527 -2.91649 1.56259 -0.77156 1.46300 -3.04552 1.26607 -2.78255 -1.00788 -2.83977 -0.82126 1.44741 -2.81727 2.69556 -1.72788 -1.56413 0.29562 -2.66111 1.74848 1.60154 -0.27207 -0.49354 1.77965 -2.25300 -2.68500 -0.41181 1.83872 1.53096 -2.47903 -0.22850 0.51026 2.32818 2.72892 -1.73634 -1.50510 0.31282 2.21345 -1.80049 -0.04900 2.22025 -2.14294 0.12631 0.99930 3.00842 0.82633 -1.10028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.004543 0.001152 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.961672e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 582.6223592254 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) -0.0236479322 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982298 0.000000 0.965121 1.548196 0.000000 5.031703 5.165283 5.836507 0.000000 4.344822 3.809172 5.195407 5.098485 0.000000 3.377352 2.406738 3.646811 6.514656 3.757461 0.000000 6.871104 6.049865 7.558701 7.443993 3.181966 4.604896 0.000000 7.137588 6.329629 7.777736 8.136099 3.479939 4.847361 0.966224 0.000000 4.143328 4.225078 4.997809 1.009185 4.208517 5.589041 6.698999 7.342709 0.000000 3.439639 3.599598 4.206053 1.669112 4.510264 5.166990 7.013603 7.631134 1.036093 0.000000 7.531198 6.757236 8.276634 7.534892 3.561377 5.473057 0.966194 1.530318 6.875502 7.315551 0.000000 4.327153 4.168891 5.208485 1.668033 3.659397 5.089274 5.829330 6.536100 1.033420 1.638535 5.986726 0.000000 4.379904 3.692928 5.195280 5.068551 0.965544 3.223028 2.734740 3.225583 4.195731 4.421665 3.211728 3.477504 0.000000 5.256054 4.504189 6.019035 5.895110 1.560197 3.569909 1.750775 2.284031 5.075901 5.349649 2.277088 4.283088 0.985766 0.000000 6.520380 6.705140 7.264342 1.604570 6.581177 8.031732 8.736114 9.479613 2.613726 3.119139 8.718762 3.115183 6.535917 7.294248 0.000000 7.119415 7.295093 7.913399 2.144814 6.722856 8.579287 8.844862 9.573473 3.086401 3.787628 8.732890 3.523528 6.758756 7.464821 0.966806 0.000000 2.770728 1.799040 3.236779 5.554177 3.259196 0.965218 4.633603 4.995688 4.626886 4.208325 5.406798 4.155994 2.739861 3.313274 7.078513 7.628645 0.000000 3.210018 2.317242 3.853782 5.315987 2.328465 1.559413 3.794773 4.184936 4.371755 4.173325 4.522765 3.792178 1.762418 2.356810 6.857306 7.301005 0.985137 0.000000 2.748085 2.986102 3.256318 3.066127 5.168883 4.707331 7.530533 8.101641 2.540024 1.509949 7.989251 2.903580 4.969205 5.890864 4.283774 5.083398 3.835756 4.156804 0.000000 1.772029 2.140305 2.307120 3.679660 4.796858 4.162796 7.288705 7.760608 2.963891 2.021293 7.823208 3.293236 4.682147 5.620543 5.035188 5.756267 3.333189 3.716289 0.986594 0.000000 3.043249 2.974873 3.521989 3.381507 5.061664 4.215327 7.069942 7.691953 2.845930 1.949100 7.551952 2.869965 4.684190 5.530192 4.583889 5.398722 3.377986 3.757291 0.980223 1.544920 0.000000 3.944784 3.394355 4.411804 4.341634 4.767860 3.413590 5.949672 6.647262 3.774916 3.248053 6.463710 3.253196 4.081365 4.692523 5.517997 6.243451 2.749751 3.094280 2.796775 3.074398 1.851346 0.000000 3.416235 2.696383 3.869197 4.794674 4.217051 2.432197 5.398208 6.004157 4.062482 3.542014 6.018804 3.528938 3.529267 4.126892 6.129926 6.801405 1.795179 2.259017 3.048287 3.006429 2.234201 0.983079 0.000000 4.688292 4.106334 5.024455 5.132849 5.559890 3.771287 6.351471 7.063665 4.657861 4.122221 6.880081 4.117371 4.796551 5.286838 6.168573 6.922378 3.308240 3.744557 3.545793 3.857840 2.566884 0.964920 1.560592 0.000000 4.831624 4.362802 5.675630 3.072801 3.289337 4.502911 4.673912 5.484545 2.545669 2.907902 4.829650 1.518580 2.758945 3.341041 4.284419 4.636755 3.697304 3.209198 3.753569 4.057074 3.332314 2.800698 3.004308 3.521714 0.000000 4.560098 3.996933 5.426049 3.687138 2.354975 3.938127 3.838873 4.592093 2.976231 3.315323 4.067533 2.032168 1.780544 2.388598 5.031705 5.315692 3.190907 2.507605 4.084772 4.156606 3.709050 3.108611 2.992036 3.861151 0.983874 0.000000 4.523761 3.996672 5.270006 3.389752 3.747492 4.031518 4.977083 5.780599 2.847401 2.866766 5.270986 1.954954 3.087907 3.677536 4.593869 5.110414 3.244161 2.993781 3.324980 3.666621 2.695854 1.849693 2.176577 2.541790 0.980532 1.550646 0.000000 6.643470 6.954737 7.313920 2.142754 7.206673 8.492530 9.530727 10.243891 3.087550 3.385286 9.558314 3.783038 7.209184 8.022067 0.966955 1.534166 7.533802 7.396943 4.363237 5.114076 4.807011 5.985229 6.596563 6.626776 5.063553 5.779835 5.286335 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:.2628,2.8602,-1.3788;-.4941,2.5627,-.8278;.2905,3.8195,-1.2771;2.8274,-1.3799,-.5056;-2.0854,-.7786,-1.7294;-2.499,2.2435,.4647;-4.5905,-1.8242,-.0693;-5.3056,-1.5463,-.6567;2.0031,-.8442,-.7334;2.1341,.1363,-.4251;-4.5665,-2.7867,-.1498;1.2031,-1.1891,-.1775;-2.1906,-.717,-.7716;-3.0621,-1.1283,-.5641;4.1352,-2.2411,-.1555;4.1469,-3.0634,-.6638;-1.6831,1.7684,.2638;-1.9567,.9071,-.1283;2.1435,1.5408,.1292;1.5565,2.073,-.4587;1.608,1.4224,.9416;.2199,.9469,2.0706;-.5334,1.3356,1.5728;.088,1.1848,2.9964;.0063,-1.4903,.7074;-.7959,-1.2953,.1722;.0584,-.7465,1.3442;4.9333,-1.7676,-.4271; 0.7921903 0.4369420 0.3376090 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= 2.59D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764092296264 -688.764092296 1 6.863428562108e+02 -2.780706894725e+03 8.229887548866e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.64D+01 1.23D+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= 1.20D+00 1.44D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D-02 1.42D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.63D-05 5.30D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 6.12D-08 2.17D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 6.09D-11 5.75D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.76D-14 2.49D-08. 2 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 3.60D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.053 -0.031 95.771 -0.628 -0.306 90.472 90.764 -0.043 89.625 -0.570 0.283 85.330 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4332.200S Tue Aug 1 12:25:22 2023 -19.17354 -19.15030 -19.14225 -19.13550 -19.13432 -19.13304 -19.12873 -19.12824 -19.12662 -1.07841 -1.03710 -1.03513 -1.03004 -1.02319 -1.01956 -1.01504 -1.01052 -1.00238 -0.57880 -0.56443 -0.55127 -0.54940 -0.54562 -0.54334 -0.54245 -0.53616 -0.53213 -0.53001 -0.44968 -0.43677 -0.42710 -0.41756 -0.41398 -0.40407 -0.39707 -0.39512 -0.37843 -0.35063 -0.33706 -0.33667 -0.33399 -0.33239 -0.33165 -0.32912 -0.32428 0.00159 0.02416 0.03313 0.05249 0.06295 0.06522 0.08901 0.09385 0.10301 0.10588 0.11027 0.11797 0.12674 0.13281 0.13874 0.14619 0.14779 0.15162 0.15890 0.16531 0.17444 0.17479 0.18276 0.18491 0.19314 0.20277 0.20764 0.21185 0.21634 0.22383 0.23052 0.23432 0.24234 0.24839 0.25821 0.26130 0.26396 0.26656 0.26972 0.27647 0.28058 0.28746 0.28801 0.29924 0.30165 0.31745 0.32678 0.33846 0.36004 0.36799 0.40031 0.42874 0.45476 0.46337 0.47128 0.49101 0.49171 0.49910 0.50294 0.51749 0.52916 0.53255 0.54411 0.56102 0.57196 0.57516 0.59472 0.60630 0.61453 0.63946 0.64469 0.65184 0.66628 0.69064 0.91395 0.92249 0.92424 0.93291 0.94179 0.95036 0.96148 0.97824 0.98825 0.98971 0.99448 1.00474 1.00728 1.01749 1.02484 1.03299 1.03371 1.05083 1.06114 1.07885 1.08863 1.09627 1.10882 1.11218 1.11591 1.14634 1.15297 1.19056 1.20945 1.22752 1.24809 1.26043 1.26644 1.27474 1.28137 1.29056 1.29511 1.30151 1.31987 1.32526 1.33434 1.34638 1.36880 1.37980 1.39748 1.41186 1.41867 1.44518 1.47018 1.47627 1.51910 1.53209 1.54323 1.55502 1.56929 1.57541 1.58425 1.59225 1.61202 1.62345 1.63898 1.66132 1.66676 1.69531 1.70069 1.71351 1.73534 1.76521 1.78015 1.82072 1.84448 1.86003 1.91008 1.96514 1.96830 2.02139 2.03313 2.04282 2.04853 2.06187 2.08703 2.12240 2.18269 2.22843 2.24700 2.25343 2.25765 2.30961 2.31829 2.32224 2.35531 2.42642 2.46804 2.52573 2.54463 2.56153 2.56235 2.57670 2.58712 2.59979 2.61042 2.68546 2.69180 2.71346 2.73600 2.75874 2.76752 2.79314 2.80203 2.84182 2.85676 2.88593 3.06715 3.08241 3.09168 3.09582 3.10247 3.10868 3.11869 3.12179 3.13011 3.13849 3.14342 3.15089 3.15564 3.16746 3.17215 3.18860 3.26363 3.28592 3.28880 3.30202 3.31104 3.32296 3.32396 3.33524 3.34282 3.35472 3.46456 3.64934 3.66535 3.67301 3.70035 3.70729 3.71282 3.72620 3.75835 3.85614 3.86790 3.87279 3.89275 3.90280 3.91598 3.92083 3.92802 3.92991 3.95687 4.95136 4.96569 4.97097 4.98820 5.00015 5.01308 5.03249 5.04028 5.15142 5.36286 5.37086 5.38350 5.39887 5.40470 5.45206 5.47912 5.49497 5.58433 5.58996 5.63876 5.65082 5.66681 5.67360 5.67688 5.72254 5.73460 5.74143 49.83361 49.84832 49.87053 49.89335 49.90340 49.91313 49.91814 49.93076 49.96854 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 -0.745991 0.414581 0.325349 0.533429 0.329214 0.344180 -0.653793 0.330673 -0.714405 0.497998 0.329933 0.497902 -0.802427 0.478517 -0.647275 0.337777 -0.740719 0.430716 -0.741819 0.419598 0.369068 -0.729281 0.379655 0.368385 -0.754762 0.434584 0.373492 0.335423 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 -0.006061 0.006813 0.814925 0.005304 0.025925 0.034177 0.046846 0.018759 0.053314 1.00000 -1.68385008e+00 -7.48066696e-01 -7.80586496e-01 9.80533999e+01 -3.14410827e-02 9.57706440e+01 -6.27828135e-01 -3.06490022e-01 9.04715881e+01 -2.6518 0.0012 0.0014 0.0017 13.3707 15.4666 25.1421 31.2300 36.8753 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 24.8426 30.6713 36.3818 47.1363 52.2823 55.3213 66.7497 84.0337 99.0162 119.0561 156.7978 167.3957 182.7848 186.2650 195.1744 200.8648 214.7022 216.5412 234.7873 263.1825 271.9267 278.0806 281.9856 287.7793 294.4949 295.1033 303.5434 324.6448 339.9318 372.1750 404.2927 427.9548 463.5483 489.1479 510.7174 548.1083 591.7501 666.9487 699.3361 714.1425 732.5957 758.7749 781.2328 797.7359 813.3706 902.7222 950.2904 1063.3652 1355.8997 1588.8595 1598.4635 1599.7250 1608.8677 1620.4352 1622.4901 1659.0663 1668.3398 1692.7248 1750.8463 2379.6452 2559.4874 2956.4116 3349.8995 3366.0323 3385.2931 3429.8931 3449.7266 3481.3034 3504.2524 3533.5459 3769.5619 3778.3246 3826.2195 3830.0087 3831.7320 3835.5768 3846.7393 3855.9237 5.0695 5.2431 5.3356 6.1128 5.6389 5.2764 6.0083 5.9869 6.4103 6.6831 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7640923 1.754E-9 1.411E-5 0.2317693 0.2550569 -688.5090354 -688.5080912 -688.5853474 23.7731914,0.4501875,-24.223379,2.5673584,9.1624632,8.412748 C01 [X(H19O9)] -1.7026792 1.0367585 0.1740274 -1.0895967 0.0559683 0.0617757 0.0447437 -0.7167804 0.1527793 0.049118 0.1811234 -1.0473689 0.5567009 -0.1403934 0.2115096 -0.1529554 0.4200719 -0.1843755 0.2194093 -0.1699555 0.766154 0.387744 -0.0650434 -0.0254406 -0.0251397 0.3039225 -0.0041157 -0.0419022 -0.044484 0.4057477 1.2848689 0.4672219 -0.0368066 0.4519993 0.5826262 0.0091339 -0.0680603 -0.0077361 0.3899646 0.3630559 0.0556304 0.0502854 0.0433263 0.3800987 -0.0490712 0.0094797 -0.0200957 0.3614647 0.298804 -0.0097247 -0.0308322 0.0490794 0.3926031 0.0064583 -0.0183056 -0.0064086 0.4168688 -0.8647072 0.019064 -0.1827788 0.0112556 -0.6934708 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0.000005213 0.000019219 -0.000000908 0.000001309 -0.000007287 0.000026175 -0.000011741 -0.000009921 0.000011711 -0.000005383 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:-.3919,-2.444,1.9813;-.9728,-2.2404,1.2157;-.4641,-3.3978,2.1093;2.8103,1.251,.7935;-2.2856,1.3245,.9372;-2.6054,-2.1122,-.5479;-4.235,2.0979,-1.4559;-5.0865,2.0269,-1.0049;1.8959,.849,.9375;1.9647,-.1841,.8993;-4.1077,3.0459,-1.5927;1.2803,1.1003,.1465;-2.1943,1.0334,.0211;-2.9441,1.4408,-.4725;4.26,1.9025,.5731;4.2678,2.8227,.8698;-1.7969,-1.6612,-.2749;-2.0363,-.7121,-.1637;1.9138,-1.6795,.6963;1.1545,-2.0052,1.2355;1.58,-1.7299,-.2239;.5308,-1.4537,-1.724;-.353,-1.6514,-1.3415;.5674,-1.9051,-2.5761;.3434,1.2553,-1.0385;-.5713,1.2575,-.6761;.4342,.3744,-1.4595;4.9174,1.4563,1.1242; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3919,-2.444,1.9813;-.9728,-2.2404,1.2157;-.4641,-3.3978,2.1093;2.8103,1.251,.7935;-2.2856,1.3245,.9372;-2.6054,-2.1122,-.5479;-4.235,2.0979,-1.4559;-5.0865,2.0269,-1.0049;1.8959,.849,.9375;1.9647,-.1841,.8993;-4.1077,3.0459,-1.5927;1.2803,1.1003,.1465;-2.1943,1.0334,.0211;-2.9441,1.4408,-.4725;4.26,1.9025,.5731;4.2678,2.8227,.8698;-1.7969,-1.6612,-.2749;-2.0363,-.7121,-.1637;1.9138,-1.6795,.6963;1.1545,-2.0052,1.2355;1.58,-1.7299,-.2239;.5308,-1.4537,-1.724;-.353,-1.6514,-1.3415;.5674,-1.9051,-2.5761;.3434,1.2553,-1.0385;-.5713,1.2575,-.6761;.4342,.3744,-1.4595;4.9174,1.4563,1.1242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 582.6223592254 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) -0.0236479322 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982298 0.000000 0.965121 1.548196 0.000000 5.031703 5.165283 5.836507 0.000000 4.344822 3.809172 5.195407 5.098485 0.000000 3.377352 2.406738 3.646811 6.514656 3.757461 0.000000 6.871104 6.049865 7.558701 7.443993 3.181966 4.604896 0.000000 7.137588 6.329629 7.777736 8.136099 3.479939 4.847361 0.966224 0.000000 4.143328 4.225078 4.997809 1.009185 4.208517 5.589041 6.698999 7.342709 0.000000 3.439639 3.599598 4.206053 1.669112 4.510264 5.166990 7.013603 7.631134 1.036093 0.000000 7.531198 6.757236 8.276634 7.534892 3.561377 5.473057 0.966194 1.530318 6.875502 7.315551 0.000000 4.327153 4.168891 5.208485 1.668033 3.659397 5.089274 5.829330 6.536100 1.033420 1.638535 5.986726 0.000000 4.379904 3.692928 5.195280 5.068551 0.965544 3.223028 2.734740 3.225583 4.195731 4.421665 3.211728 3.477504 0.000000 5.256054 4.504189 6.019035 5.895110 1.560197 3.569909 1.750775 2.284031 5.075901 5.349649 2.277088 4.283088 0.985766 0.000000 6.520380 6.705140 7.264342 1.604570 6.581177 8.031732 8.736114 9.479613 2.613726 3.119139 8.718762 3.115183 6.535917 7.294248 0.000000 7.119415 7.295093 7.913399 2.144814 6.722856 8.579287 8.844862 9.573473 3.086401 3.787628 8.732890 3.523528 6.758756 7.464821 0.966806 0.000000 2.770728 1.799040 3.236779 5.554177 3.259196 0.965218 4.633603 4.995688 4.626886 4.208325 5.406798 4.155994 2.739861 3.313274 7.078513 7.628645 0.000000 3.210018 2.317242 3.853782 5.315987 2.328465 1.559413 3.794773 4.184936 4.371755 4.173325 4.522765 3.792178 1.762418 2.356810 6.857306 7.301005 0.985137 0.000000 2.748085 2.986102 3.256318 3.066127 5.168883 4.707331 7.530533 8.101641 2.540024 1.509949 7.989251 2.903580 4.969205 5.890864 4.283774 5.083398 3.835756 4.156804 0.000000 1.772029 2.140305 2.307120 3.679660 4.796858 4.162796 7.288705 7.760608 2.963891 2.021293 7.823208 3.293236 4.682147 5.620543 5.035188 5.756267 3.333189 3.716289 0.986594 0.000000 3.043249 2.974873 3.521989 3.381507 5.061664 4.215327 7.069942 7.691953 2.845930 1.949100 7.551952 2.869965 4.684190 5.530192 4.583889 5.398722 3.377986 3.757291 0.980223 1.544920 0.000000 3.944784 3.394355 4.411804 4.341634 4.767860 3.413590 5.949672 6.647262 3.774916 3.248053 6.463710 3.253196 4.081365 4.692523 5.517997 6.243451 2.749751 3.094280 2.796775 3.074398 1.851346 0.000000 3.416235 2.696383 3.869197 4.794674 4.217051 2.432197 5.398208 6.004157 4.062482 3.542014 6.018804 3.528938 3.529267 4.126892 6.129926 6.801405 1.795179 2.259017 3.048287 3.006429 2.234201 0.983079 0.000000 4.688292 4.106334 5.024455 5.132849 5.559890 3.771287 6.351471 7.063665 4.657861 4.122221 6.880081 4.117371 4.796551 5.286838 6.168573 6.922378 3.308240 3.744557 3.545793 3.857840 2.566884 0.964920 1.560592 0.000000 4.831624 4.362802 5.675630 3.072801 3.289337 4.502911 4.673912 5.484545 2.545669 2.907902 4.829650 1.518580 2.758945 3.341041 4.284419 4.636755 3.697304 3.209198 3.753569 4.057074 3.332314 2.800698 3.004308 3.521714 0.000000 4.560098 3.996933 5.426049 3.687138 2.354975 3.938127 3.838873 4.592093 2.976231 3.315323 4.067533 2.032168 1.780544 2.388598 5.031705 5.315692 3.190907 2.507605 4.084772 4.156606 3.709050 3.108611 2.992036 3.861151 0.983874 0.000000 4.523761 3.996672 5.270006 3.389752 3.747492 4.031518 4.977083 5.780599 2.847401 2.866766 5.270986 1.954954 3.087907 3.677536 4.593869 5.110414 3.244161 2.993781 3.324980 3.666621 2.695854 1.849693 2.176577 2.541790 0.980532 1.550646 0.000000 6.643470 6.954737 7.313920 2.142754 7.206673 8.492530 9.530727 10.243891 3.087550 3.385286 9.558314 3.783038 7.209184 8.022067 0.966955 1.534166 7.533802 7.396943 4.363237 5.114076 4.807011 5.985229 6.596563 6.626776 5.063553 5.779835 5.286335 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:.2628,2.8602,-1.3788;-.4941,2.5627,-.8278;.2905,3.8195,-1.2771;2.8274,-1.3799,-.5056;-2.0854,-.7786,-1.7294;-2.499,2.2435,.4647;-4.5905,-1.8242,-.0693;-5.3056,-1.5463,-.6567;2.0031,-.8442,-.7334;2.1341,.1363,-.4251;-4.5665,-2.7867,-.1498;1.2031,-1.1891,-.1775;-2.1906,-.717,-.7716;-3.0621,-1.1283,-.5641;4.1352,-2.2411,-.1555;4.1469,-3.0634,-.6638;-1.6831,1.7684,.2638;-1.9567,.9071,-.1283;2.1435,1.5408,.1292;1.5565,2.073,-.4587;1.608,1.4224,.9416;.2199,.9469,2.0706;-.5334,1.3356,1.5728;.088,1.1848,2.9964;.0063,-1.4903,.7074;-.7959,-1.2953,.1722;.0584,-.7465,1.3442;4.9333,-1.7676,-.4271; 0.7921903 0.4369420 0.3376090 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= 2.59D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764092296263 -688.764092296 1 6.863428624390e+02 -2.780706896188e+03 8.229887501210e+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. PT82.600S Tue Aug 1 12:25:33 2023 -19.17354 -19.15030 -19.14225 -19.13550 -19.13432 -19.13304 -19.12873 -19.12824 -19.12662 -1.07841 -1.03710 -1.03513 -1.03004 -1.02319 -1.01956 -1.01504 -1.01052 -1.00238 -0.57880 -0.56443 -0.55127 -0.54940 -0.54562 -0.54334 -0.54245 -0.53616 -0.53213 -0.53001 -0.44968 -0.43677 -0.42710 -0.41756 -0.41398 -0.40408 -0.39707 -0.39512 -0.37843 -0.35063 -0.33706 -0.33667 -0.33399 -0.33239 -0.33165 -0.32912 -0.32428 0.00159 0.02416 0.03313 0.05249 0.06295 0.06522 0.08901 0.09385 0.10301 0.10588 0.11027 0.11797 0.12674 0.13281 0.13874 0.14619 0.14779 0.15162 0.15890 0.16531 0.17444 0.17479 0.18276 0.18491 0.19314 0.20277 0.20764 0.21185 0.21634 0.22383 0.23052 0.23432 0.24234 0.24839 0.25821 0.26130 0.26396 0.26656 0.26972 0.27647 0.28058 0.28746 0.28801 0.29924 0.30165 0.31745 0.32678 0.33846 0.36004 0.36799 0.40031 0.42874 0.45476 0.46337 0.47128 0.49101 0.49171 0.49910 0.50294 0.51749 0.52916 0.53255 0.54411 0.56102 0.57196 0.57516 0.59472 0.60630 0.61453 0.63946 0.64469 0.65184 0.66628 0.69064 0.91395 0.92249 0.92424 0.93291 0.94179 0.95036 0.96148 0.97824 0.98825 0.98971 0.99448 1.00474 1.00728 1.01749 1.02484 1.03299 1.03371 1.05083 1.06114 1.07885 1.08863 1.09627 1.10882 1.11218 1.11591 1.14634 1.15297 1.19056 1.20945 1.22752 1.24809 1.26043 1.26644 1.27474 1.28137 1.29056 1.29511 1.30151 1.31987 1.32526 1.33434 1.34638 1.36880 1.37980 1.39748 1.41186 1.41867 1.44518 1.47018 1.47627 1.51910 1.53209 1.54323 1.55502 1.56929 1.57541 1.58425 1.59225 1.61202 1.62345 1.63898 1.66132 1.66676 1.69531 1.70069 1.71351 1.73534 1.76521 1.78015 1.82072 1.84448 1.86003 1.91008 1.96514 1.96830 2.02139 2.03313 2.04282 2.04853 2.06187 2.08703 2.12240 2.18269 2.22843 2.24700 2.25343 2.25765 2.30961 2.31829 2.32224 2.35531 2.42642 2.46804 2.52573 2.54463 2.56153 2.56235 2.57670 2.58712 2.59979 2.61042 2.68546 2.69180 2.71346 2.73600 2.75874 2.76752 2.79314 2.80203 2.84182 2.85676 2.88593 3.06715 3.08241 3.09168 3.09582 3.10247 3.10868 3.11869 3.12179 3.13011 3.13849 3.14342 3.15089 3.15564 3.16746 3.17215 3.18860 3.26363 3.28592 3.28880 3.30202 3.31104 3.32296 3.32396 3.33524 3.34282 3.35472 3.46456 3.64934 3.66535 3.67301 3.70035 3.70729 3.71282 3.72620 3.75835 3.85614 3.86790 3.87279 3.89275 3.90280 3.91598 3.92083 3.92802 3.92991 3.95687 4.95136 4.96569 4.97097 4.98820 5.00015 5.01308 5.03249 5.04028 5.15142 5.36286 5.37086 5.38350 5.39887 5.40470 5.45206 5.47912 5.49497 5.58433 5.58996 5.63876 5.65082 5.66681 5.67360 5.67688 5.72254 5.73460 5.74143 49.83361 49.84832 49.87053 49.89335 49.90340 49.91313 49.91814 49.93076 49.96854 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 -0.745991 0.414581 0.325349 0.533429 0.329214 0.344180 -0.653793 0.330673 -0.714405 0.497998 0.329933 0.497902 -0.802428 0.478517 -0.647275 0.337777 -0.740719 0.430716 -0.741819 0.419598 0.369067 -0.729281 0.379655 0.368385 -0.754762 0.434584 0.373492 0.335423 1.00000 -4.2799 -1.9014 -1.9841 5.0862 9.3709 -29.0891 -51.2390 -9.1733 2.2488 17.4428 33.0233 -5.4367 -27.5866 -9.1733 2.2488 17.4428 -41.7659 7.9051 32.8528 -24.1359 -143.6815 -97.2950 -12.7888 2.8515 -25.3332 -1.0743 -512.9269 -663.7943 -278.2664 -56.7154 62.7697 -38.8147 42.3871 24.2270 86.7960 -145.3386 -402.1082 -243.7932 201.6398 -53.1727 -2.3189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF139 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7640923 RMSD=2.317e-09 Dipole=-1.7026793,1.0367579,0.1740267 Quadrupole=23.7731922,0.4501894,-24.2233816,2.567358,9.1624614,8.4127471 PG=C01 [X(H19O9)] 0 -0.3919114646 -2.443969421 1.9812780671 0 -0.9727526731 -2.2404377274 1.2157008713 0 -0.4640577369 -3.3978332299 2.1093308794 0 2.8103058271 1.2510343752 0.7935112111 0 -2.2856261606 1.3244693459 0.9371539785 0 -2.6053978712 -2.1122100913 -0.5479355157 0 -4.2349724283 2.0979139151 -1.4559074809 0 -5.0865212467 2.0268862502 -1.0048989436 0 1.8959430801 0.8489795917 0.9375485712 0 1.9646913246 -0.1841230287 0.8993203625 0 -4.107727877 3.0458749321 -1.5926908893 0 1.280289441 1.1002542929 0.1464811683 0 -2.1943092934 1.033448437 0.0210520043 0 -2.9441362526 1.4407900411 -0.4724731072 0 4.2599981382 1.9025475175 0.5731285807 0 4.2678165715 2.8226805465 0.8697903723 0 -1.7968721587 -1.66123055 -0.274899831 0 -2.0362894211 -0.7121209881 -0.1637010915 0 1.91384006 -1.679501785 0.696339099 0 1.1544895005 -2.0051611447 1.2355053298 0 1.5800308876 -1.7298802997 -0.2239164933 0 0.5308066366 -1.4537126933 -1.7240298825 0 -0.3529596284 -1.6514250023 -1.3415242964 0 0.5673515486 -1.9050946528 -2.5760798367 0 0.3433769576 1.2553205363 -1.0385223039 0 -0.5713005857 1.2574889805 -0.6760746314 0 0.4341686308 0.3744099542 -1.4594690404 0 4.9174123923 1.4563114958 1.1242011168 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3919,-2.444,1.9813;-.9728,-2.2404,1.2157;-.4641,-3.3978,2.1093;2.8103,1.251,.7935;-2.2856,1.3245,.9372;-2.6054,-2.1122,-.5479;-4.235,2.0979,-1.4559;-5.0865,2.0269,-1.0049;1.8959,.849,.9375;1.9647,-.1841,.8993;-4.1077,3.0459,-1.5927;1.2803,1.1003,.1465;-2.1943,1.0334,.0211;-2.9441,1.4408,-.4725;4.26,1.9025,.5731;4.2678,2.8227,.8698;-1.7969,-1.6612,-.2749;-2.0363,-.7121,-.1637;1.9138,-1.6795,.6963;1.1545,-2.0052,1.2355;1.58,-1.7299,-.2239;.5308,-1.4537,-1.724;-.353,-1.6514,-1.3415;.5674,-1.9051,-2.5761;.3434,1.2553,-1.0385;-.5713,1.2575,-.6761;.4342,.3744,-1.4595;4.9174,1.4563,1.1242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 582.6223592254 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) -0.0236479322 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982298 0.000000 0.965121 1.548196 0.000000 5.031703 5.165283 5.836507 0.000000 4.344822 3.809172 5.195407 5.098485 0.000000 3.377352 2.406738 3.646811 6.514656 3.757461 0.000000 6.871104 6.049865 7.558701 7.443993 3.181966 4.604896 0.000000 7.137588 6.329629 7.777736 8.136099 3.479939 4.847361 0.966224 0.000000 4.143328 4.225078 4.997809 1.009185 4.208517 5.589041 6.698999 7.342709 0.000000 3.439639 3.599598 4.206053 1.669112 4.510264 5.166990 7.013603 7.631134 1.036093 0.000000 7.531198 6.757236 8.276634 7.534892 3.561377 5.473057 0.966194 1.530318 6.875502 7.315551 0.000000 4.327153 4.168891 5.208485 1.668033 3.659397 5.089274 5.829330 6.536100 1.033420 1.638535 5.986726 0.000000 4.379904 3.692928 5.195280 5.068551 0.965544 3.223028 2.734740 3.225583 4.195731 4.421665 3.211728 3.477504 0.000000 5.256054 4.504189 6.019035 5.895110 1.560197 3.569909 1.750775 2.284031 5.075901 5.349649 2.277088 4.283088 0.985766 0.000000 6.520380 6.705140 7.264342 1.604570 6.581177 8.031732 8.736114 9.479613 2.613726 3.119139 8.718762 3.115183 6.535917 7.294248 0.000000 7.119415 7.295093 7.913399 2.144814 6.722856 8.579287 8.844862 9.573473 3.086401 3.787628 8.732890 3.523528 6.758756 7.464821 0.966806 0.000000 2.770728 1.799040 3.236779 5.554177 3.259196 0.965218 4.633603 4.995688 4.626886 4.208325 5.406798 4.155994 2.739861 3.313274 7.078513 7.628645 0.000000 3.210018 2.317242 3.853782 5.315987 2.328465 1.559413 3.794773 4.184936 4.371755 4.173325 4.522765 3.792178 1.762418 2.356810 6.857306 7.301005 0.985137 0.000000 2.748085 2.986102 3.256318 3.066127 5.168883 4.707331 7.530533 8.101641 2.540024 1.509949 7.989251 2.903580 4.969205 5.890864 4.283774 5.083398 3.835756 4.156804 0.000000 1.772029 2.140305 2.307120 3.679660 4.796858 4.162796 7.288705 7.760608 2.963891 2.021293 7.823208 3.293236 4.682147 5.620543 5.035188 5.756267 3.333189 3.716289 0.986594 0.000000 3.043249 2.974873 3.521989 3.381507 5.061664 4.215327 7.069942 7.691953 2.845930 1.949100 7.551952 2.869965 4.684190 5.530192 4.583889 5.398722 3.377986 3.757291 0.980223 1.544920 0.000000 3.944784 3.394355 4.411804 4.341634 4.767860 3.413590 5.949672 6.647262 3.774916 3.248053 6.463710 3.253196 4.081365 4.692523 5.517997 6.243451 2.749751 3.094280 2.796775 3.074398 1.851346 0.000000 3.416235 2.696383 3.869197 4.794674 4.217051 2.432197 5.398208 6.004157 4.062482 3.542014 6.018804 3.528938 3.529267 4.126892 6.129926 6.801405 1.795179 2.259017 3.048287 3.006429 2.234201 0.983079 0.000000 4.688292 4.106334 5.024455 5.132849 5.559890 3.771287 6.351471 7.063665 4.657861 4.122221 6.880081 4.117371 4.796551 5.286838 6.168573 6.922378 3.308240 3.744557 3.545793 3.857840 2.566884 0.964920 1.560592 0.000000 4.831624 4.362802 5.675630 3.072801 3.289337 4.502911 4.673912 5.484545 2.545669 2.907902 4.829650 1.518580 2.758945 3.341041 4.284419 4.636755 3.697304 3.209198 3.753569 4.057074 3.332314 2.800698 3.004308 3.521714 0.000000 4.560098 3.996933 5.426049 3.687138 2.354975 3.938127 3.838873 4.592093 2.976231 3.315323 4.067533 2.032168 1.780544 2.388598 5.031705 5.315692 3.190907 2.507605 4.084772 4.156606 3.709050 3.108611 2.992036 3.861151 0.983874 0.000000 4.523761 3.996672 5.270006 3.389752 3.747492 4.031518 4.977083 5.780599 2.847401 2.866766 5.270986 1.954954 3.087907 3.677536 4.593869 5.110414 3.244161 2.993781 3.324980 3.666621 2.695854 1.849693 2.176577 2.541790 0.980532 1.550646 0.000000 6.643470 6.954737 7.313920 2.142754 7.206673 8.492530 9.530727 10.243891 3.087550 3.385286 9.558314 3.783038 7.209184 8.022067 0.966955 1.534166 7.533802 7.396943 4.363237 5.114076 4.807011 5.985229 6.596563 6.626776 5.063553 5.779835 5.286335 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:.2628,2.8602,-1.3788;-.4941,2.5627,-.8278;.2905,3.8195,-1.2771;2.8274,-1.3799,-.5056;-2.0854,-.7786,-1.7294;-2.499,2.2435,.4647;-4.5905,-1.8242,-.0693;-5.3056,-1.5463,-.6567;2.0031,-.8442,-.7334;2.1341,.1363,-.4251;-4.5665,-2.7867,-.1498;1.2031,-1.1891,-.1775;-2.1906,-.717,-.7716;-3.0621,-1.1283,-.5641;4.1352,-2.2411,-.1555;4.1469,-3.0634,-.6638;-1.6831,1.7684,.2638;-1.9567,.9071,-.1283;2.1435,1.5408,.1292;1.5565,2.073,-.4587;1.608,1.4224,.9416;.2199,.9469,2.0706;-.5334,1.3356,1.5728;.088,1.1848,2.9964;.0063,-1.4903,.7074;-.7959,-1.2953,.1722;.0584,-.7465,1.3442;4.9333,-1.7676,-.4271; 0.7921903 0.4369420 0.3376090 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= 2.59D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764092296263 -688.764092296 1 6.863428624390e+02 -2.780706896188e+03 8.229887501210e+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. PT1475.200S Tue Aug 1 12:29:03 2023 -19.17354 -19.15030 -19.14225 -19.13550 -19.13432 -19.13304 -19.12873 -19.12824 -19.12662 -1.07841 -1.03710 -1.03513 -1.03004 -1.02319 -1.01956 -1.01504 -1.01052 -1.00238 -0.57880 -0.56443 -0.55127 -0.54940 -0.54562 -0.54334 -0.54245 -0.53616 -0.53213 -0.53001 -0.44968 -0.43677 -0.42710 -0.41756 -0.41398 -0.40408 -0.39707 -0.39512 -0.37843 -0.35063 -0.33706 -0.33667 -0.33399 -0.33239 -0.33165 -0.32912 -0.32428 0.00159 0.02416 0.03313 0.05249 0.06295 0.06522 0.08901 0.09385 0.10301 0.10588 0.11027 0.11797 0.12674 0.13281 0.13874 0.14619 0.14779 0.15162 0.15890 0.16531 0.17444 0.17479 0.18276 0.18491 0.19314 0.20277 0.20764 0.21185 0.21634 0.22383 0.23052 0.23432 0.24234 0.24839 0.25821 0.26130 0.26396 0.26656 0.26972 0.27647 0.28058 0.28746 0.28801 0.29924 0.30165 0.31745 0.32678 0.33846 0.36004 0.36799 0.40031 0.42874 0.45476 0.46337 0.47128 0.49101 0.49171 0.49910 0.50294 0.51749 0.52916 0.53255 0.54411 0.56102 0.57196 0.57516 0.59472 0.60630 0.61453 0.63946 0.64469 0.65184 0.66628 0.69064 0.91395 0.92249 0.92424 0.93291 0.94179 0.95036 0.96148 0.97824 0.98825 0.98971 0.99448 1.00474 1.00728 1.01749 1.02484 1.03299 1.03371 1.05083 1.06114 1.07885 1.08863 1.09627 1.10882 1.11218 1.11591 1.14634 1.15297 1.19056 1.20945 1.22752 1.24809 1.26043 1.26644 1.27474 1.28137 1.29056 1.29511 1.30151 1.31987 1.32526 1.33434 1.34638 1.36880 1.37980 1.39748 1.41186 1.41867 1.44518 1.47018 1.47627 1.51910 1.53209 1.54323 1.55502 1.56929 1.57541 1.58425 1.59225 1.61202 1.62345 1.63898 1.66132 1.66676 1.69531 1.70069 1.71351 1.73534 1.76521 1.78015 1.82072 1.84448 1.86003 1.91008 1.96514 1.96830 2.02139 2.03313 2.04282 2.04853 2.06187 2.08703 2.12240 2.18269 2.22843 2.24700 2.25343 2.25765 2.30961 2.31829 2.32224 2.35531 2.42642 2.46804 2.52573 2.54463 2.56153 2.56235 2.57670 2.58712 2.59979 2.61042 2.68546 2.69180 2.71346 2.73600 2.75874 2.76752 2.79314 2.80203 2.84182 2.85676 2.88593 3.06715 3.08241 3.09168 3.09582 3.10247 3.10868 3.11869 3.12179 3.13011 3.13849 3.14342 3.15089 3.15564 3.16746 3.17215 3.18860 3.26363 3.28592 3.28880 3.30202 3.31104 3.32296 3.32396 3.33524 3.34282 3.35472 3.46456 3.64934 3.66535 3.67301 3.70035 3.70729 3.71282 3.72620 3.75835 3.85614 3.86790 3.87279 3.89275 3.90280 3.91598 3.92083 3.92802 3.92991 3.95687 4.95136 4.96569 4.97097 4.98820 5.00015 5.01308 5.03249 5.04028 5.15142 5.36286 5.37086 5.38350 5.39887 5.40470 5.45206 5.47912 5.49497 5.58433 5.58996 5.63876 5.65082 5.66681 5.67360 5.67688 5.72254 5.73460 5.74143 49.83361 49.84832 49.87053 49.89335 49.90340 49.91313 49.91814 49.93076 49.96854 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 -0.745991 0.414581 0.325349 0.533429 0.329214 0.344180 -0.653793 0.330673 -0.714405 0.497998 0.329933 0.497902 -0.802428 0.478517 -0.647275 0.337777 -0.740719 0.430716 -0.741819 0.419598 0.369067 -0.729281 0.379655 0.368385 -0.754762 0.434584 0.373492 0.335423 1.00000 -4.2799 -1.9014 -1.9841 5.0862 9.3709 -29.0891 -51.2390 -9.1733 2.2488 17.4428 33.0233 -5.4367 -27.5866 -9.1733 2.2488 17.4428 -41.7659 7.9051 32.8528 -24.1359 -143.6815 -97.2950 -12.7888 2.8515 -25.3332 -1.0743 -512.9269 -663.7943 -278.2664 -56.7154 62.7697 -38.8147 42.3871 24.2270 86.7960 -145.3386 -402.1082 -243.7932 201.6398 -53.1727 -2.3189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF139 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7640923 RMSD=2.317e-09 Dipole=-1.7026793,1.0367579,0.1740267 Quadrupole=23.7731922,0.4501894,-24.2233816,2.567358,9.1624614,8.4127471 PG=C01 [X(H19O9)] 0 -0.3919114646 -2.443969421 1.9812780671 0 -0.9727526731 -2.2404377274 1.2157008713 0 -0.4640577369 -3.3978332299 2.1093308794 0 2.8103058271 1.2510343752 0.7935112111 0 -2.2856261606 1.3244693459 0.9371539785 0 -2.6053978712 -2.1122100913 -0.5479355157 0 -4.2349724283 2.0979139151 -1.4559074809 0 -5.0865212467 2.0268862502 -1.0048989436 0 1.8959430801 0.8489795917 0.9375485712 0 1.9646913246 -0.1841230287 0.8993203625 0 -4.107727877 3.0458749321 -1.5926908893 0 1.280289441 1.1002542929 0.1464811683 0 -2.1943092934 1.033448437 0.0210520043 0 -2.9441362526 1.4407900411 -0.4724731072 0 4.2599981382 1.9025475175 0.5731285807 0 4.2678165715 2.8226805465 0.8697903723 0 -1.7968721587 -1.66123055 -0.274899831 0 -2.0362894211 -0.7121209881 -0.1637010915 0 1.91384006 -1.679501785 0.696339099 0 1.1544895005 -2.0051611447 1.2355053298 0 1.5800308876 -1.7298802997 -0.2239164933 0 0.5308066366 -1.4537126933 -1.7240298825 0 -0.3529596284 -1.6514250023 -1.3415242964 0 0.5673515486 -1.9050946528 -2.5760798367 0 0.3433769576 1.2553205363 -1.0385223039 0 -0.5713005857 1.2574889805 -0.6760746314 0 0.4341686308 0.3744099542 -1.4594690404 0 4.9174123923 1.4563114958 1.1242011168 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3919,-2.444,1.9813;-.9728,-2.2404,1.2157;-.4641,-3.3978,2.1093;2.8103,1.251,.7935;-2.2856,1.3245,.9372;-2.6054,-2.1122,-.5479;-4.235,2.0979,-1.4559;-5.0865,2.0269,-1.0049;1.8959,.849,.9375;1.9647,-.1841,.8993;-4.1077,3.0459,-1.5927;1.2803,1.1003,.1465;-2.1943,1.0334,.0211;-2.9441,1.4408,-.4725;4.26,1.9025,.5731;4.2678,2.8227,.8698;-1.7969,-1.6612,-.2749;-2.0363,-.7121,-.1637;1.9138,-1.6795,.6963;1.1545,-2.0052,1.2355;1.58,-1.7299,-.2239;.5308,-1.4537,-1.724;-.353,-1.6514,-1.3415;.5674,-1.9051,-2.5761;.3434,1.2553,-1.0385;-.5713,1.2575,-.6761;.4342,.3744,-1.4595;4.9174,1.4563,1.1242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 582.6223592254 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) -0.0236479322 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982298 0.000000 0.965121 1.548196 0.000000 5.031703 5.165283 5.836507 0.000000 4.344822 3.809172 5.195407 5.098485 0.000000 3.377352 2.406738 3.646811 6.514656 3.757461 0.000000 6.871104 6.049865 7.558701 7.443993 3.181966 4.604896 0.000000 7.137588 6.329629 7.777736 8.136099 3.479939 4.847361 0.966224 0.000000 4.143328 4.225078 4.997809 1.009185 4.208517 5.589041 6.698999 7.342709 0.000000 3.439639 3.599598 4.206053 1.669112 4.510264 5.166990 7.013603 7.631134 1.036093 0.000000 7.531198 6.757236 8.276634 7.534892 3.561377 5.473057 0.966194 1.530318 6.875502 7.315551 0.000000 4.327153 4.168891 5.208485 1.668033 3.659397 5.089274 5.829330 6.536100 1.033420 1.638535 5.986726 0.000000 4.379904 3.692928 5.195280 5.068551 0.965544 3.223028 2.734740 3.225583 4.195731 4.421665 3.211728 3.477504 0.000000 5.256054 4.504189 6.019035 5.895110 1.560197 3.569909 1.750775 2.284031 5.075901 5.349649 2.277088 4.283088 0.985766 0.000000 6.520380 6.705140 7.264342 1.604570 6.581177 8.031732 8.736114 9.479613 2.613726 3.119139 8.718762 3.115183 6.535917 7.294248 0.000000 7.119415 7.295093 7.913399 2.144814 6.722856 8.579287 8.844862 9.573473 3.086401 3.787628 8.732890 3.523528 6.758756 7.464821 0.966806 0.000000 2.770728 1.799040 3.236779 5.554177 3.259196 0.965218 4.633603 4.995688 4.626886 4.208325 5.406798 4.155994 2.739861 3.313274 7.078513 7.628645 0.000000 3.210018 2.317242 3.853782 5.315987 2.328465 1.559413 3.794773 4.184936 4.371755 4.173325 4.522765 3.792178 1.762418 2.356810 6.857306 7.301005 0.985137 0.000000 2.748085 2.986102 3.256318 3.066127 5.168883 4.707331 7.530533 8.101641 2.540024 1.509949 7.989251 2.903580 4.969205 5.890864 4.283774 5.083398 3.835756 4.156804 0.000000 1.772029 2.140305 2.307120 3.679660 4.796858 4.162796 7.288705 7.760608 2.963891 2.021293 7.823208 3.293236 4.682147 5.620543 5.035188 5.756267 3.333189 3.716289 0.986594 0.000000 3.043249 2.974873 3.521989 3.381507 5.061664 4.215327 7.069942 7.691953 2.845930 1.949100 7.551952 2.869965 4.684190 5.530192 4.583889 5.398722 3.377986 3.757291 0.980223 1.544920 0.000000 3.944784 3.394355 4.411804 4.341634 4.767860 3.413590 5.949672 6.647262 3.774916 3.248053 6.463710 3.253196 4.081365 4.692523 5.517997 6.243451 2.749751 3.094280 2.796775 3.074398 1.851346 0.000000 3.416235 2.696383 3.869197 4.794674 4.217051 2.432197 5.398208 6.004157 4.062482 3.542014 6.018804 3.528938 3.529267 4.126892 6.129926 6.801405 1.795179 2.259017 3.048287 3.006429 2.234201 0.983079 0.000000 4.688292 4.106334 5.024455 5.132849 5.559890 3.771287 6.351471 7.063665 4.657861 4.122221 6.880081 4.117371 4.796551 5.286838 6.168573 6.922378 3.308240 3.744557 3.545793 3.857840 2.566884 0.964920 1.560592 0.000000 4.831624 4.362802 5.675630 3.072801 3.289337 4.502911 4.673912 5.484545 2.545669 2.907902 4.829650 1.518580 2.758945 3.341041 4.284419 4.636755 3.697304 3.209198 3.753569 4.057074 3.332314 2.800698 3.004308 3.521714 0.000000 4.560098 3.996933 5.426049 3.687138 2.354975 3.938127 3.838873 4.592093 2.976231 3.315323 4.067533 2.032168 1.780544 2.388598 5.031705 5.315692 3.190907 2.507605 4.084772 4.156606 3.709050 3.108611 2.992036 3.861151 0.983874 0.000000 4.523761 3.996672 5.270006 3.389752 3.747492 4.031518 4.977083 5.780599 2.847401 2.866766 5.270986 1.954954 3.087907 3.677536 4.593869 5.110414 3.244161 2.993781 3.324980 3.666621 2.695854 1.849693 2.176577 2.541790 0.980532 1.550646 0.000000 6.643470 6.954737 7.313920 2.142754 7.206673 8.492530 9.530727 10.243891 3.087550 3.385286 9.558314 3.783038 7.209184 8.022067 0.966955 1.534166 7.533802 7.396943 4.363237 5.114076 4.807011 5.985229 6.596563 6.626776 5.063553 5.779835 5.286335 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:.2628,2.8602,-1.3788;-.4941,2.5627,-.8278;.2905,3.8195,-1.2771;2.8274,-1.3799,-.5056;-2.0854,-.7786,-1.7294;-2.499,2.2435,.4647;-4.5905,-1.8242,-.0693;-5.3056,-1.5463,-.6567;2.0031,-.8442,-.7334;2.1341,.1363,-.4251;-4.5665,-2.7867,-.1498;1.2031,-1.1891,-.1775;-2.1906,-.717,-.7716;-3.0621,-1.1283,-.5641;4.1352,-2.2411,-.1555;4.1469,-3.0634,-.6638;-1.6831,1.7684,.2638;-1.9567,.9071,-.1283;2.1435,1.5408,.1292;1.5565,2.073,-.4587;1.608,1.4224,.9416;.2199,.9469,2.0706;-.5334,1.3356,1.5728;.088,1.1848,2.9964;.0063,-1.4903,.7074;-.7959,-1.2953,.1722;.0584,-.7465,1.3442;4.9333,-1.7676,-.4271; 0.7921903 0.4369420 0.3376090 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= 1.60D-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= 556 556 556 556 556 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771447378521 -688.788435085764 -0.016987707243 -688.788501241908 -0.000066156144 -688.788513850940 -0.000012609032 -688.788520445302 -0.000006594362 -688.788520499631 -0.000000054328 -688.788520527394 -0.000000027764 -688.788520527512 -0.000000000118 -688.788520527567 -0.000000000055 -688.788520528 9 6.862848544352e+02 -2.780790834962e+03 8.231062686674e+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. PT1279.800S Tue Aug 1 12:31:44 2023 -19.17313 -19.14999 -19.14195 -19.13526 -19.13417 -19.13283 -19.12877 -19.12818 -19.12648 -1.07751 -1.03616 -1.03423 -1.02913 -1.02226 -1.01872 -1.01417 -1.00959 -1.00142 -0.57772 -0.56353 -0.55037 -0.54828 -0.54478 -0.54233 -0.54147 -0.53514 -0.53125 -0.52904 -0.44969 -0.43680 -0.42721 -0.41771 -0.41416 -0.40423 -0.39738 -0.39535 -0.37863 -0.35100 -0.33734 -0.33699 -0.33430 -0.33269 -0.33194 -0.32933 -0.32454 0.00046 0.02329 0.03180 0.05063 0.06165 0.06368 0.08722 0.09241 0.10212 0.10425 0.10916 0.11602 0.12504 0.13179 0.13778 0.14471 0.14634 0.14989 0.15747 0.16454 0.17233 0.17309 0.18068 0.18340 0.19080 0.20046 0.20486 0.20957 0.21394 0.22083 0.22421 0.23080 0.23866 0.24339 0.25494 0.25866 0.26016 0.26293 0.26691 0.27344 0.27747 0.28357 0.28458 0.29483 0.29869 0.31224 0.31975 0.33092 0.34761 0.35548 0.37889 0.38697 0.43790 0.44894 0.45819 0.47164 0.47486 0.47680 0.47998 0.48770 0.49716 0.50226 0.50906 0.51996 0.52351 0.53150 0.53987 0.55184 0.56076 0.56676 0.57438 0.58069 0.58865 0.59025 0.59779 0.62571 0.63432 0.65784 0.66216 0.67809 0.68684 0.68857 0.70587 0.71112 0.72348 0.72653 0.73601 0.74956 0.75462 0.77127 0.77508 0.78568 0.79607 0.80877 0.81583 0.82788 0.83029 0.84026 0.84393 0.85764 0.86364 0.86695 0.87496 0.88146 0.89402 0.89861 0.90469 0.90625 0.92477 0.93030 0.93868 0.94950 0.95601 0.96170 0.97157 0.97579 0.98982 0.99490 1.00025 1.01203 1.01307 1.02469 1.02767 1.03506 1.03753 1.05394 1.05687 1.06625 1.06878 1.08689 1.09018 1.09910 1.10295 1.11073 1.12895 1.13377 1.14576 1.14938 1.16172 1.16235 1.17233 1.17586 1.18138 1.19548 1.21402 1.21942 1.22550 1.23289 1.24515 1.25911 1.26469 1.28726 1.28971 1.29903 1.30746 1.31181 1.32591 1.33180 1.34667 1.36103 1.36324 1.38592 1.40281 1.40605 1.41516 1.42906 1.43950 1.44513 1.48235 1.48590 1.50311 1.51914 1.53627 1.54465 1.54847 1.55692 1.56189 1.56911 1.57293 1.58618 1.58807 1.62852 1.63895 1.66359 1.66596 1.66988 1.69158 1.71689 1.73697 1.76109 1.77214 1.80759 1.82002 1.85750 1.87020 1.88414 1.89982 1.94346 1.99705 2.01959 2.05024 2.12311 2.13392 2.16011 2.17594 2.20300 2.22604 2.24033 2.27994 2.31319 2.35045 2.38902 2.65820 2.67897 2.70297 2.70679 2.71245 2.73464 2.74000 2.76332 2.77728 2.78706 2.80067 2.82999 2.83744 2.86878 2.91708 2.94471 2.95239 2.97420 3.03565 3.07480 3.08499 3.10428 3.12962 3.13395 3.15673 3.17734 3.20076 3.21498 3.22364 3.22615 3.23983 3.24338 3.25619 3.28581 3.29424 3.29972 3.30639 3.32140 3.32896 3.35237 3.36084 3.37769 3.38153 3.39472 3.40666 3.41452 3.42618 3.43994 3.44477 3.45566 3.46411 3.47039 3.47537 3.48040 3.49508 3.51014 3.53156 3.54287 3.55712 3.57031 3.57884 3.58793 3.62312 3.64516 3.66228 3.66496 3.78160 3.81442 3.84951 3.90122 3.94088 3.94931 3.96698 3.97349 3.97996 3.98862 4.00141 4.01230 4.02041 4.03832 4.04103 4.07348 4.08187 4.10748 4.14421 4.16387 4.19446 4.20570 4.21507 4.22005 4.23170 4.23497 4.27127 4.27664 4.29731 4.32322 4.33554 4.34255 4.35794 4.39320 4.43196 4.43485 4.55101 4.55421 4.63383 4.63415 4.64594 4.65476 4.66688 4.74463 4.74735 4.75569 4.75715 4.80520 4.82197 4.84469 4.85335 4.86736 4.88385 4.89612 4.90040 5.03668 5.04542 5.07458 5.08180 5.10506 5.10697 5.11406 5.12527 5.14740 5.15237 5.16104 5.18488 5.19137 5.20091 5.20907 5.21271 5.22568 5.26227 5.27247 5.27937 5.28467 5.28952 5.29722 5.32443 5.33995 5.35290 5.35782 5.37551 5.38968 5.39470 5.40417 5.41473 5.42637 5.42739 5.43616 5.44426 5.45510 5.46985 5.47723 5.49209 5.50026 5.51976 5.53384 5.55089 5.56011 5.56865 5.57270 5.57840 5.58178 5.58344 5.59382 5.59459 5.61803 5.63419 5.63925 5.65339 5.68035 5.71308 5.71842 5.71897 5.72839 5.74584 5.76205 5.77306 5.79032 5.81614 5.86471 5.88084 5.88886 5.90719 5.97086 6.74354 6.76096 6.92014 6.93413 6.94778 6.96084 6.97282 6.97900 6.98572 6.98708 6.99166 7.00106 7.00829 7.02447 7.04144 7.06441 7.09446 7.10329 7.17009 14.35567 14.36689 14.37131 14.37229 14.37863 14.38130 14.38514 14.38642 14.38850 14.39670 14.40165 14.40659 14.40933 14.42165 14.42480 14.43331 14.43571 14.44747 14.44937 14.45615 14.46006 14.47178 14.47637 14.48781 14.50260 14.51176 14.52231 14.63784 14.64332 14.66315 14.67210 14.67307 14.67855 14.68284 14.69579 14.86035 14.87212 15.05216 15.05460 15.05591 15.05751 15.06353 15.06441 15.06671 15.07087 49.95495 49.95666 49.99950 50.00655 50.01788 50.03316 50.05573 50.07214 50.08930 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 -0.801582 0.484568 0.298767 0.600714 0.290523 0.301896 -0.630793 0.307960 -0.886515 0.633000 0.307837 0.629633 -0.815644 0.520735 -0.634121 0.310274 -0.766956 0.498587 -0.858827 0.468209 0.388837 -0.708943 0.423475 0.323005 -0.890625 0.495500 0.401821 0.308665 1.00000 -3.9774 -1.9830 -1.9083 4.8368 8.9348 -29.2080 -50.7769 -9.0337 2.0783 16.7393 32.6182 -5.5246 -27.0936 -9.0337 2.0783 16.7393 -39.1188 6.5956 32.0723 -22.4102 -139.8868 -93.5897 -11.8389 3.0504 -24.5988 -1.3129 -538.5765 -667.2461 -275.4807 -57.8083 60.3061 -38.9400 39.3095 23.9714 84.1909 -152.9281 -401.3123 -242.2677 194.5143 -53.4813 -1.9450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF139 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7885205 RMSD=3.905e-09 Dipole=-1.5770089,1.0518863,0.1664327 Quadrupole=23.4558076,0.1682277,-23.6240354,2.5869159,9.0660485,8.0443783 PG=C01 [X(H19O9)] 0 -0.3919114646 -2.443969421 1.9812780671 0 -0.9727526731 -2.2404377274 1.2157008713 0 -0.4640577369 -3.3978332299 2.1093308794 0 2.8103058271 1.2510343752 0.7935112111 0 -2.2856261606 1.3244693459 0.9371539785 0 -2.6053978712 -2.1122100913 -0.5479355157 0 -4.2349724283 2.0979139151 -1.4559074809 0 -5.0865212467 2.0268862502 -1.0048989436 0 1.8959430801 0.8489795917 0.9375485712 0 1.9646913246 -0.1841230287 0.8993203625 0 -4.107727877 3.0458749321 -1.5926908893 0 1.280289441 1.1002542929 0.1464811683 0 -2.1943092934 1.033448437 0.0210520043 0 -2.9441362526 1.4407900411 -0.4724731072 0 4.2599981382 1.9025475175 0.5731285807 0 4.2678165715 2.8226805465 0.8697903723 0 -1.7968721587 -1.66123055 -0.274899831 0 -2.0362894211 -0.7121209881 -0.1637010915 0 1.91384006 -1.679501785 0.696339099 0 1.1544895005 -2.0051611447 1.2355053298 0 1.5800308876 -1.7298802997 -0.2239164933 0 0.5308066366 -1.4537126933 -1.7240298825 0 -0.3529596284 -1.6514250023 -1.3415242964 0 0.5673515486 -1.9050946528 -2.5760798367 0 0.3433769576 1.2553205363 -1.0385223039 0 -0.5713005857 1.2574889805 -0.6760746314 0 0.4341686308 0.3744099542 -1.4594690404 0 4.9174123923 1.4563114958 1.1242011168