Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF130 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6314,-.6154,-.1489;-5.4609,-.4891,-.6141;-4.8509,-.717,.7794;.6964,1.595,1.6271;-2.4783,-2.4199,-1.4416;3.0921,-.583,1.2235;2.2518,-1.0347,-.384;2.6762,-1.6568,-.9796;-.0425,1.3697,.8927;-.2662,.3514,.9196;2.0127,-.2527,-.9134;.3406,1.5226,-.0146;-2.3292,-1.5138,-1.1581;-3.1927,-1.1855,-.8144;1.7493,1.8198,2.5017;2.4205,1.0845,2.4278;3.3309,-.1975,2.0841;4.2856,-.1114,2.1021;-.4148,-1.0954,.7944;-1.1015,-1.3427,.1428;.4316,-1.4305,.4609;-.8619,.0788,-2.8979;-1.454,-.4748,-2.3553;-1.4063,.5209,-3.5519;1.0177,1.2331,-1.5183;1.4342,1.9598,-1.9894;.3068,.8554,-2.1095;1.5204,1.9256,3.4289; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228811/Gau-14747.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228811/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF130 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 6 7 7 9 9 10 11 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 10 12 19 25 25 14 20 23 16 28 17 18 20 21 23 24 27 26 27 0.9594 0.9593 1.6846 1.0659 1.3871 0.961 1.8693 0.9727 0.9601 0.9742 1.0429 0.9966 1.4598 1.8877 1.6743 0.9857 1.7969 1.8108 0.9983 0.9609 1.6094 0.9588 0.9783 0.9695 0.9754 0.959 1.6095 0.961 0.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 8 4 4 10 7 9 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 11 12 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 14 14 8 11 11 10 12 12 25 25 14 20 23 20 23 23 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 106.5798 126.2602 122.8089 119.4278 112.5598 106.9513 109.7095 109.1695 104.8185 159.2866 161.1696 106.3182 114.1647 114.8947 108.3269 117.5683 95.3807 110.139 116.4476 108.2258 111.4533 107.2509 119.1927 112.277 106.448 107.2377 107.2402 116.236 121.5902 93.5254 121.5884 105.4963 118.9983 108.0108 107.7133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 7 9 1 15 13 13 22 9 7 9 1 15 13 13 22 4 6 10 14 16 20 23 27 4 6 10 14 16 20 23 27 15 17 19 13 17 19 22 25 15 17 19 13 17 19 22 25 6 4 2 4 5 25 4 10 6 4 2 4 5 25 4 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.6321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.2493 184.4179 177.6215 169.7991 171.4875 172.2749 172.8196 177.7114 179.028 171.5863 178.1659 176.9493 175.2736 174.8003 175.3639 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 2 2 2 3 3 3 8 8 11 11 10 10 12 12 6 8 4 4 12 12 4 10 7 7 7 9 9 9 5 5 14 14 23 23 5 5 14 14 20 20 4 4 28 28 23 23 23 24 24 24 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 15 15 15 15 11 11 19 19 19 19 12 12 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 25 25 25 25 25 25 5 20 23 5 20 23 16 18 16 18 16 28 16 28 25 25 20 21 20 21 25 25 12 26 27 11 26 27 10 21 10 21 10 21 24 27 24 27 24 27 6 18 6 18 11 12 26 11 12 26 -64.0776 173.3711 67.7041 89.6152 -32.9361 -138.6031 165.6694 35.1716 37.6684 -92.8294 41.8814 -81.5881 -70.6638 165.8667 -83.5791 143.3558 178.8338 -66.0901 -66.4678 48.6083 102.1559 -15.3153 29.4408 156.8908 -80.3478 -33.6904 -163.0493 73.8578 173.0615 59.1463 -66.9096 179.1752 53.227 -60.6882 88.2022 -131.5055 -41.0175 99.2748 -153.4971 -13.2048 18.53 143.0406 145.2399 -90.2496 64.6948 -32.2326 -163.454 -161.8161 101.2565 -29.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 590.9151039477 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= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 23 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00102 0.00134 0.00245 0.00263 0.00286 0.00359 0.00388 0.00459 0.00602 0.00693 0.00952 0.01013 0.01030 0.01108 0.01276 0.01384 0.01614 0.02181 0.02720 0.02837 0.03003 0.03099 0.03351 0.03701 0.03852 0.04340 0.04658 0.05022 0.05223 0.05516 0.05609 0.06017 0.06180 0.06453 0.07008 0.07362 0.07555 0.07670 0.08268 0.08677 0.08990 0.09733 0.09820 0.10448 0.10613 0.10956 0.11469 0.12412 0.12900 0.13578 0.14072 0.14603 0.14966 0.15643 0.15946 0.16171 0.18157 0.36215 0.37385 0.42041 0.46208 0.47095 0.49361 0.50340 0.51171 0.51734 0.52331 0.54162 0.55253 0.55285 0.55411 0.55517 0.55615 0.55713 0.55732 0.57506 0.74611 -6.50997901e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.82010 1.82036 3.25741 1.97645 2.73459 1.82243 3.55734 1.84130 1.82143 1.84995 1.97828 1.87868 2.75580 3.53137 3.23915 1.86237 3.42844 3.44456 1.87061 1.81879 3.18460 1.81753 1.85088 1.84188 1.84814 1.81739 3.14984 1.82179 1.87868 1.86117 2.22576 2.19083 2.04821 1.94757 1.86597 1.92433 1.90998 1.82779 2.74926 2.76778 1.84929 2.01994 2.02230 1.93520 2.04405 1.59060 1.93232 2.13521 1.90479 2.04693 1.88312 2.21757 2.02115 1.86995 1.88109 1.88112 2.15245 2.21668 1.65800 2.12667 1.82066 2.08699 1.86109 1.87882 3.02639 2.85259 3.22202 3.11870 2.87963 2.97410 2.98276 2.95648 3.08391 3.11250 3.00413 3.11660 3.02908 3.07055 3.03492 3.03976 -1.55026 2.53621 0.75154 1.47064 -0.72607 -2.51074 2.92107 0.28010 0.72971 -1.91126 0.72106 -1.56276 -1.23982 2.75955 -1.43138 2.59068 2.99509 -1.22663 -1.27645 0.78502 1.91370 -0.14902 0.46815 2.73030 -1.42716 -0.66459 -2.95444 1.19539 3.00144 0.96906 -1.13260 3.11821 0.93258 -1.09979 1.13909 -2.22672 -1.12596 1.79142 -3.09003 -0.17265 0.29241 2.79330 2.65695 -1.12535 1.07300 -0.62240 -2.91253 -2.36104 2.22675 -0.06338 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00013 -0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00016 0.00037 -0.00002 -0.00000 0.00012 -0.00021 0.00000 -0.00001 -0.00017 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00029 -0.00000 0.00003 -0.00004 -0.00001 0.00006 0.00000 -0.00018 -0.00001 0.00014 -0.00003 -0.00005 0.00000 0.00010 -0.00003 0.00004 0.00007 0.00003 -0.00011 0.00000 0.00009 0.00007 0.00012 -0.00004 -0.00001 -0.00025 0.00008 -0.00004 0.00005 -0.00004 -0.00005 0.00011 -0.00001 -0.00003 -0.00006 0.00002 0.00009 -0.00001 -0.00028 -0.00004 -0.00024 -0.00007 0.00000 0.00004 0.00008 -0.00007 -0.00036 -0.00001 -0.00004 -0.00008 0.00015 -0.00025 0.00010 -0.00008 0.00024 0.00021 0.00026 0.00041 0.00038 0.00043 -0.00050 0.00005 -0.00030 0.00025 -0.00049 -0.00095 -0.00038 -0.00084 -0.00014 0.00000 0.00031 0.00038 0.00034 0.00042 -0.00020 -0.00033 0.00003 0.00004 -0.00004 0.00047 0.00050 0.00042 0.00025 0.00018 0.00024 0.00018 0.00012 0.00006 -0.00061 -0.00050 -0.00049 -0.00038 -0.00052 -0.00041 0.00064 0.00011 0.00096 0.00043 0.00023 0.00025 0.00013 0.00041 0.00044 0.00032 -0.00002 -0.00002 -0.00011 -0.00004 0.00009 -0.00001 0.00005 -0.00002 -0.00002 -0.00000 -0.00006 -0.00001 0.00013 -0.00025 0.00007 -0.00000 -0.00011 -0.00018 -0.00001 -0.00000 0.00005 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00010 0.00002 0.00000 -0.00012 -0.00008 0.00003 0.00006 0.00001 -0.00000 0.00005 0.00010 0.00002 -0.00018 0.00008 0.00007 -0.00005 0.00004 0.00006 0.00011 0.00002 0.00009 0.00001 0.00006 -0.00005 0.00008 0.00002 -0.00009 0.00001 0.00002 -0.00002 0.00006 0.00020 0.00008 0.00015 0.00020 -0.00014 0.00007 0.00014 0.00003 0.00033 -0.00008 -0.00013 0.00010 -0.00017 -0.00003 0.00009 0.00000 0.00011 0.00002 0.00010 0.00012 0.00003 0.00011 0.00016 -0.00028 -0.00001 -0.00045 0.00011 0.00009 0.00019 0.00017 0.00018 0.00005 0.00009 0.00014 -0.00015 -0.00010 0.00011 0.00021 -0.00005 -0.00007 -0.00004 -0.00034 -0.00024 -0.00032 0.00014 -0.00001 0.00021 0.00006 0.00018 0.00003 -0.00026 0.00009 -0.00029 0.00006 -0.00033 0.00002 -0.00019 0.00020 -0.00007 0.00032 -0.00005 -0.00008 -0.00012 0.00039 0.00037 0.00033 -0.00001 -0.00001 -0.00009 -0.00006 0.00008 -0.00001 0.00018 -0.00002 -0.00001 -0.00002 -0.00012 -0.00001 0.00029 0.00012 0.00005 -0.00000 0.00002 -0.00039 -0.00001 -0.00002 -0.00012 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00025 -0.00001 0.00000 -0.00000 -0.00002 0.00004 0.00004 -0.00008 0.00001 0.00014 -0.00015 -0.00013 0.00003 0.00016 -0.00002 0.00004 0.00011 0.00013 -0.00009 -0.00018 0.00016 0.00014 0.00007 0.00000 0.00005 -0.00014 0.00010 0.00005 0.00005 0.00003 -0.00010 0.00019 0.00000 -0.00011 -0.00005 0.00004 0.00007 0.00005 -0.00007 0.00005 -0.00009 0.00013 -0.00014 0.00011 0.00022 -0.00004 -0.00002 -0.00010 -0.00017 0.00001 -0.00002 -0.00028 0.00020 -0.00008 0.00035 0.00023 0.00036 0.00053 0.00041 0.00054 -0.00034 -0.00023 -0.00032 -0.00020 -0.00038 -0.00086 -0.00020 -0.00067 0.00004 0.00005 0.00040 0.00052 0.00020 0.00032 -0.00009 -0.00011 -0.00001 -0.00003 -0.00008 0.00013 0.00026 0.00010 0.00038 0.00017 0.00045 0.00024 0.00030 0.00009 -0.00087 -0.00041 -0.00078 -0.00032 -0.00085 -0.00039 0.00044 0.00030 0.00089 0.00075 0.00017 0.00018 0.00001 0.00080 0.00081 0.00064 1.82009 1.82035 3.25733 1.97639 2.73468 1.82242 3.55752 1.84128 1.82142 1.84993 1.97816 1.87867 2.75610 3.53149 3.23920 1.86236 3.42845 3.44417 1.87060 1.81877 3.18448 1.81752 1.85087 1.84186 1.84815 1.81738 3.14959 1.82178 1.87868 1.86117 2.22575 2.19088 2.04825 1.94748 1.86598 1.92447 1.90983 1.82766 2.74929 2.76795 1.84927 2.01998 2.02241 1.93533 2.04396 1.59043 1.93248 2.13536 1.90486 2.04694 1.88317 2.21743 2.02124 1.87000 1.88114 1.88115 2.15235 2.21687 1.65801 2.12655 1.82061 2.08702 1.86117 1.87887 3.02631 2.85264 3.22194 3.11883 2.87949 2.97421 2.98298 2.95644 3.08389 3.11240 3.00396 3.11661 3.02906 3.07027 3.03512 3.03968 -1.54991 2.53644 0.75190 1.47117 -0.72566 -2.51020 2.92073 0.27987 0.72940 -1.91146 0.72068 -1.56361 -1.24002 2.75888 -1.43134 2.59073 2.99549 -1.22611 -1.27625 0.78533 1.91361 -0.14913 0.46814 2.73027 -1.42725 -0.66446 -2.95418 1.19549 3.00182 0.96923 -1.13215 3.11845 0.93288 -1.09971 1.13822 -2.22713 -1.12674 1.79110 -3.09087 -0.17304 0.29286 2.79361 2.65783 -1.12460 1.07317 -0.62222 -2.91251 -2.36023 2.22756 -0.06273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001225 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.937750e-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 4 4 5 6 6 7 7 9 9 10 11 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 10 12 19 25 25 14 20 23 16 28 17 18 20 21 23 24 27 26 27 0.9632 0.9633 1.7237 1.0459 1.4471 0.9644 1.8825 0.9744 0.9639 0.9789 1.0469 0.9942 1.4583 1.8687 1.7141 0.9855 1.8143 1.8228 0.9899 0.9625 1.6852 0.9618 0.9794 0.9747 0.978 0.9617 1.6668 0.9641 0.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 8 4 4 10 7 9 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 11 12 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 14 14 8 11 11 10 12 12 25 25 14 20 23 20 23 23 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 106.6371 127.5269 125.5255 117.3538 111.5873 106.912 110.2559 109.4336 104.7244 157.5208 158.5822 105.9566 115.7341 115.869 110.8788 117.1155 91.1349 110.7139 122.3386 109.1364 117.2807 107.8951 127.0572 115.8032 107.1402 107.7785 107.7805 123.3265 127.0063 94.9966 121.8491 104.3161 119.5754 106.6329 107.6484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 7 9 1 15 13 13 22 9 7 9 1 15 13 13 4 6 10 14 16 20 23 27 4 6 10 14 16 20 23 15 17 19 13 17 19 22 25 15 17 19 13 17 19 22 6 4 2 4 5 25 4 10 6 4 2 4 5 25 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.3991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.4416 184.6083 178.6884 164.9908 170.4035 170.8997 169.3938 176.695 178.3331 172.1239 178.5678 173.5538 175.9297 173.8883 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 2 2 2 3 3 3 8 8 11 11 10 10 12 12 6 8 4 4 12 12 4 10 7 7 7 9 9 9 5 5 14 14 23 23 5 5 14 14 20 20 4 4 28 28 23 23 23 24 24 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 15 15 15 15 11 11 19 19 19 19 12 12 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 25 25 25 25 25 5 20 23 5 20 23 16 18 16 18 16 28 16 28 25 25 20 21 20 21 25 25 12 26 27 11 26 27 10 21 10 21 10 21 24 27 24 27 24 27 6 18 6 18 11 12 26 11 12 -88.8236 145.3142 43.0601 84.2615 -41.6007 -143.8548 167.3651 16.0486 41.8094 -109.507 41.3136 -89.5393 -71.0364 158.1107 -82.0123 148.4352 171.6062 -70.2805 -73.1353 44.9781 109.6468 -8.538 26.8229 156.4345 -81.7705 -38.0783 -169.2767 68.4908 171.9697 55.5232 -64.8931 178.6604 53.4331 -63.0134 65.2648 -127.5818 -64.5127 102.6408 -177.0454 -9.892 16.754 160.0445 152.2317 -64.4777 61.4782 -35.6607 -166.8755 -135.2775 127.5836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0237586398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.000000 8.402857 9.214594 8.539247 3.243984 7.150255 0.974372 2.829819 3.450936 3.877271 3.778679 3.273158 3.980367 6.663482 7.241679 2.649851 1.685217 0.000000 9.335383 10.153969 9.470890 4.138519 7.954129 1.565369 3.395591 3.820988 4.805801 4.733277 3.878594 4.845824 7.518377 8.135929 3.373517 2.391335 0.961797 0.000000 4.496832 5.348209 4.720124 3.026645 3.355193 3.519181 2.821962 3.530204 2.497957 1.458308 3.025916 2.844960 2.783316 3.269098 4.057329 3.983857 4.006141 4.899193 0.000000 3.734795 4.577977 4.064473 3.782648 2.396021 4.374539 3.357843 3.916052 3.060707 2.080728 3.465632 3.297527 1.814251 2.353127 4.940890 4.929108 4.938193 5.812075 0.979446 0.000000 5.301927 6.134992 5.589922 3.287440 3.641464 2.853625 1.932588 2.580744 2.888547 1.978497 2.319573 2.994381 3.218829 3.901120 4.138954 3.858106 3.509403 4.325577 0.974679 1.578700 0.000000 4.756262 5.090438 5.567836 4.967375 3.340211 5.680973 4.083196 4.360702 4.021757 3.754302 3.470876 3.443372 2.789150 3.381716 6.263809 6.371264 6.429062 7.200599 3.734278 3.256932 3.740216 0.000000 3.905665 4.316506 4.707603 4.988291 2.405524 5.767321 4.204567 4.514855 4.007744 3.540199 3.780032 3.652780 1.822783 2.435432 6.329489 6.438197 6.495676 7.312298 3.270480 2.597122 3.425828 0.977992 0.000000 5.020399 5.190132 5.908342 5.823200 3.750305 6.594125 4.959723 5.151627 4.861668 4.661977 4.313557 4.252896 3.310512 3.789401 7.132221 7.275619 7.351883 8.103774 4.659647 4.108451 4.684056 0.961724 1.567105 0.000000 6.361577 6.849373 6.944847 3.226559 5.210726 3.843851 2.798433 3.376443 2.664432 2.884427 1.868721 1.714083 4.516528 5.102429 4.211712 4.271406 4.450663 5.153811 3.540350 3.779554 3.302822 2.647335 3.237212 3.362487 0.000000 7.123661 7.534629 7.738836 3.779498 6.054208 4.386858 3.484846 3.958489 3.337467 3.740313 2.514519 2.344928 5.366034 5.924639 4.612242 4.706930 4.935561 5.540961 4.495167 4.734891 4.237732 3.179210 3.926940 3.697640 0.964052 0.000000 5.742014 6.172191 6.416681 3.830702 4.508302 4.523595 3.174877 3.629641 3.055524 3.082928 2.323622 2.214037 3.838013 4.434841 4.981350 5.072405 5.204987 5.939941 3.508253 3.480724 3.356460 1.666824 2.350744 2.373382 0.994155 1.580783 0.000000 7.882813 8.571334 7.839059 2.123774 7.878653 3.851328 5.063944 5.970460 3.143678 3.612713 5.068033 3.734468 7.124975 7.310134 0.962460 1.590861 3.212760 3.839189 4.623490 5.506493 4.809029 7.072681 7.068779 7.939145 5.131272 5.533268 5.863001 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:-4.474,-1.788,.0404;-5.2182,-1.7088,.6467;-4.4409,-2.71,-.2366;1.634,-1.3687,1.1829;-3.3266,.494,-1.7523;3.107,.3172,-1.2771;1.5912,1.4333,-1.2746;1.609,2.2058,-1.8507;.6749,-.9537,1.2235;.2497,-.9295,.2671;1.382,1.7546,-.3738;.7385,.0002,1.496;-2.8997,.1839,-.9451;-3.4865,-.5193,-.5812;3.0148,-1.7821,1.0535;3.4318,-1.3658,.258;3.7363,-.4032,-1.0912;4.5958,-.1405,-1.4338;-.2597,-.6878,-1.0778;-1.2016,-.4258,-1.1362;.2737,.0318,-1.462;-1.8726,2.1257,.7737;-2.3428,1.4806,.2087;-2.5315,2.7004,1.1742;.6759,1.7074,1.3557;1.0297,2.2564,2.0648;-.2813,1.9483,1.2371;3.2827,-2.7051,1.1036; 0.9828614 0.3985264 0.3581243 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= 320 320 320 320 320 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= 2.15D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -1.32691571e+00 4.15836929e-01 4.28302149e-02 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 0.003038515 -0.000161473 -0.001436985 -0.003534871 0.000951360 -0.002144484 -0.001033145 -0.000180102 0.004301863 -0.001517905 -0.000063145 -0.001571092 -0.000716396 -0.003224412 -0.001152365 -0.000234045 -0.001996178 -0.003053573 -0.002457284 0.000017806 0.005287846 0.001827821 -0.002407644 -0.002117748 -0.000928855 0.000168073 -0.000054265 0.000754104 0.002271015 -0.000067108 -0.000914906 0.002804179 -0.002696823 -0.000195824 0.000264333 0.000656741 0.002919244 0.002185787 0.000341352 -0.001273379 -0.000130940 -0.000003274 0.000440399 0.000420135 0.000473895 0.000159423 0.000393196 0.000919825 -0.002239308 0.000687097 0.000845805 0.004260109 -0.000478937 0.000579154 -0.000678203 0.000097031 0.001282336 -0.001254661 -0.001449454 -0.001158761 0.002871582 -0.001423071 -0.001098603 0.002059033 0.000018018 0.000910354 -0.002495783 -0.002073604 0.001347375 -0.001809769 0.001083907 -0.003090148 0.001024420 -0.001723237 0.002580914 0.001524619 0.002021133 -0.001598630 0.000303820 0.000573299 -0.001058098 0.000101244 0.001355827 0.002774497 0.005287846 0.001800832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658003043846 -688.658004114309 -0.000001070463 -688.658004119900 -0.000000005590 -688.658004125486 -0.000000005586 -688.658004126415 -0.000000000929 -688.658004126444 -0.000000000029 -688.658004126 6 6.864518034548e+02 -2.789921602069e+03 8.279917616773e+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) PT15890.600S Tue Aug 1 12:28:45 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 -0.617221 0.314651 0.304889 0.511942 0.306599 0.381122 -0.667808 0.323263 -0.578784 0.427773 0.346942 0.371107 -0.783464 0.485650 -0.678985 0.438278 -0.651094 0.304794 -0.636885 0.404226 0.321898 -0.678288 0.409503 0.304540 -0.744790 0.332733 0.439065 0.308345 1.00000 -19.30286 -19.27831 -19.27397 -19.27337 -19.27283 -19.26014 -19.25966 -19.25788 -19.24692 -1.21060 -1.17010 -1.16771 -1.16085 -1.15722 -1.15202 -1.14320 -1.14163 -1.13177 -0.71526 -0.70257 -0.69386 -0.68737 -0.68428 -0.68288 -0.67890 -0.67701 -0.67112 -0.66262 -0.58318 -0.57460 -0.56098 -0.54878 -0.53267 -0.52868 -0.52565 -0.50886 -0.50156 -0.48084 -0.47089 -0.46973 -0.46469 -0.45963 -0.45749 -0.45273 -0.44146 -0.12920 -0.10875 -0.08852 -0.07871 -0.07521 -0.05896 -0.04944 -0.03744 -0.02110 -0.01540 -0.00772 0.00093 0.00324 0.00767 0.01473 0.02109 0.02243 0.02730 0.03827 0.04124 0.05388 0.06084 0.06569 0.06916 0.07600 0.08169 0.08775 0.09016 0.09234 0.09760 0.10571 0.11674 0.11960 0.12399 0.12891 0.13737 0.14559 0.14783 0.15101 0.15475 0.16392 0.17241 0.17645 0.18188 0.18573 0.19305 0.20586 0.21005 0.24341 0.25305 0.25760 0.29640 0.31936 0.32497 0.33640 0.36925 0.38006 0.38520 0.39539 0.40016 0.40745 0.41608 0.42176 0.43728 0.44807 0.45605 0.47238 0.48026 0.48476 0.49087 0.50554 0.51105 0.52487 0.54483 0.77164 0.78431 0.78871 0.81158 0.82823 0.83610 0.84279 0.85292 0.85877 0.87685 0.87924 0.88520 0.89563 0.91063 0.92025 0.92735 0.93055 0.93417 0.94109 0.94307 0.94842 0.96212 0.96619 0.97778 0.98489 0.99598 1.00980 1.07053 1.09407 1.10311 1.11970 1.12503 1.13686 1.15368 1.16362 1.16465 1.17713 1.18706 1.19735 1.21085 1.23153 1.23611 1.26628 1.28382 1.29027 1.30408 1.32241 1.33251 1.33497 1.34496 1.38842 1.39158 1.40391 1.41139 1.42005 1.42978 1.45585 1.46388 1.47664 1.49821 1.51329 1.51602 1.53302 1.56315 1.57327 1.57889 1.62097 1.63828 1.65370 1.70962 1.71139 1.73031 1.78672 1.84413 1.88515 1.89404 1.90022 1.90838 1.91490 1.91973 1.94642 2.02060 2.06114 2.10370 2.11030 2.13127 2.15750 2.17739 2.18691 2.21301 2.21311 2.25109 2.25608 2.26610 2.33282 2.34081 2.37155 2.39145 2.42209 2.42392 2.43527 2.48872 2.50988 2.54776 2.56466 2.57929 2.59784 2.62706 2.64140 2.68072 2.70885 2.73842 2.93356 2.94055 2.95478 2.96150 2.97840 2.98620 2.99194 2.99517 3.00045 3.01416 3.02559 3.02712 3.04009 3.05381 3.07827 3.11216 3.12871 3.14072 3.15897 3.16296 3.17125 3.18358 3.19097 3.19995 3.21122 3.25328 3.46204 3.54689 3.55456 3.57362 3.58555 3.59653 3.60336 3.61091 3.61665 3.69831 3.72549 3.73709 3.76360 3.77079 3.77391 3.78370 3.79318 3.80148 3.80972 4.79571 4.81503 4.81977 4.83989 4.86778 4.87371 4.89526 4.90508 4.97159 5.17034 5.22992 5.23936 5.25076 5.28290 5.30964 5.32797 5.35858 5.48334 5.51620 5.52871 5.53099 5.53559 5.54505 5.55321 5.57048 5.60654 5.71426 49.71626 49.72385 49.75033 49.75690 49.75814 49.77634 49.78840 49.79786 49.82395 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 -0.623785 0.312462 0.307798 0.511577 0.305027 0.377296 -0.659375 0.321634 -0.557915 0.431265 0.344703 0.367155 -0.778349 0.484373 -0.682513 0.425626 -0.674235 0.318386 -0.656706 0.418808 0.327578 -0.712529 0.412756 0.325054 -0.728702 0.337664 0.429642 0.315304 1.00000 -1.21897303e+00 5.84335138e-01 -3.12552948e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0983 1.4852 -0.0079 3.4359 8.8389 -29.5090 -46.8391 7.2474 -3.0024 -1.5536 31.3419 -7.0059 -24.3361 7.2474 -3.0024 -1.5536 -112.1041 -12.1651 -5.1582 -18.3216 -67.7224 -15.8561 -2.8902 32.0650 20.5263 -14.5021 -886.7260 -502.5925 -405.3915 245.8572 -228.5725 32.9008 7.7701 8.8318 3.5406 -159.0085 -366.7650 -134.8984 -55.5972 5.5762 18.2699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6580041 5.815E-9 1.221E-5 22.0705254,-16.9190982,-5.1514272,5.2291408,6.5614897,3.7069443 C01 [X(H19O9)] -0.843569 -0.3315426 -1.0029075 -0.000015875 0.000002935 0.000007794 0.000013662 -0.000007211 0.000002436 0.000009306 0.000001601 -0.000013510 -0.000012154 0.000005591 -0.000018957 -0.000002104 0.000009607 0.000007497 -0.000004434 0.000006585 0.000019016 0.000013228 0.000001621 -0.000023429 -0.000009293 0.000008838 0.000009161 -0.000005909 -0.000011298 0.000021466 0.000001034 0.000044707 -0.000001597 -0.000001210 -0.000003629 0.000002531 0.000008364 -0.000024222 0.000004823 -0.000004094 -0.000006029 -0.000006297 -0.000001863 0.000001553 -0.000003867 -0.000000028 -0.000006546 -0.000003347 -0.000004233 0.000005220 0.000010614 0.000019320 -0.000011220 -0.000018712 -0.000015541 0.000006678 0.000004292 0.000013076 -0.000022232 -0.000017371 0.000007116 0.000003440 -0.000003855 -0.000017753 0.000002502 0.000011951 -0.000022764 0.000005877 -0.000022605 0.000016456 0.000001987 0.000021401 0.000009922 -0.000007390 0.000010862 -0.000011310 0.000010660 -0.000018985 0.000001231 -0.000010843 0.000009259 0.000006964 -0.000004435 0.000014747 0.000008883 -0.000004347 -0.000005319 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:-4.7666,-.7599,-.1458;-5.4941,-.3436,-.6202;-5.0804,-.926,.7497;.6881,1.6483,1.6533;-2.4998,-2.4825,-1.4234;3.1009,-.5884,1.1638;2.2144,-1.0348,-.4358;2.6456,-1.6696,-1.0189;-.0012,1.4337,.8966;-.2201,.4101,.8852;2.0202,-.2402,-.9738;.4132,1.6134,.011;-2.3759,-1.5735,-1.1261;-3.2531,-1.2769,-.7887;1.769,1.8691,2.5898;2.442,1.1462,2.5245;3.3314,-.1952,2.0249;4.2639,-.3656,2.1875;-.3616,-1.0315,.7166;-1.0842,-1.3224,.1229;.478,-1.3613,.3474;-.9139,.1187,-2.7929;-1.5158,-.466,-2.2907;-1.3247,.3029,-3.6427;1.0962,1.287,-1.5269;1.5311,1.9959,-2.0145;.3606,.9365,-2.0964;1.613,2.0721,3.5176; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF130 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7666,-.7599,-.1458;-5.4941,-.3436,-.6202;-5.0804,-.926,.7497;.6881,1.6483,1.6533;-2.4998,-2.4825,-1.4234;3.1009,-.5884,1.1638;2.2144,-1.0348,-.4358;2.6456,-1.6696,-1.0189;-.0012,1.4338,.8966;-.2201,.4101,.8852;2.0202,-.2402,-.9738;.4132,1.6134,.011;-2.3759,-1.5735,-1.1261;-3.2531,-1.2769,-.7887;1.769,1.8691,2.5898;2.442,1.1462,2.5245;3.3314,-.1952,2.0249;4.2639,-.3656,2.1875;-.3616,-1.0315,.7166;-1.0842,-1.3224,.1229;.478,-1.3613,.3474;-.9139,.1187,-2.7929;-1.5158,-.466,-2.2907;-1.3247,.3029,-3.6427;1.0962,1.287,-1.5269;1.5311,1.9959,-2.0145;.3606,.9365,-2.0964;1.613,2.0721,3.5176; Optimization basicity/ CONF130 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF130/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 4 4 5 6 6 7 7 9 9 10 11 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 10 12 19 25 25 14 20 23 16 28 17 18 20 21 23 24 27 26 27 0.9632 0.9633 1.7237 1.0459 1.4471 0.9644 1.8825 0.9744 0.9639 0.9789 1.0469 0.9942 1.4583 1.8687 1.7141 0.9855 1.8143 1.8228 0.9899 0.9625 1.6852 0.9618 0.9794 0.9747 0.978 0.9617 1.6668 0.9641 0.9942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 8 4 4 10 7 9 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 11 12 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 14 14 8 11 11 10 12 12 25 25 14 20 23 20 23 23 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 106.6371 127.5269 125.5255 117.3538 111.5873 106.912 110.2559 109.4336 104.7244 157.5208 158.5822 105.9566 115.7341 115.869 110.8788 117.1155 91.1349 110.7139 122.3386 109.1364 117.2807 107.8951 127.0572 115.8032 107.1402 107.7785 107.7805 123.3265 127.0063 94.9966 121.8491 104.3161 119.5754 106.6329 107.6484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 7 9 1 15 13 13 22 9 7 9 1 15 13 13 22 4 6 10 14 16 20 23 27 4 6 10 14 16 20 23 27 15 17 19 13 17 19 22 25 15 17 19 13 17 19 22 25 6 4 2 4 5 25 4 10 6 4 2 4 5 25 4 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.3991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.4416 184.6083 178.6884 164.9908 170.4035 170.8997 169.3938 176.695 178.3331 172.1239 178.5678 173.5538 175.9297 173.8883 174.1654 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 2 2 2 3 3 3 8 8 11 11 10 10 12 12 6 8 4 4 12 12 4 10 7 7 7 9 9 9 5 5 14 14 23 23 5 5 14 14 20 20 4 4 28 28 23 23 23 24 24 24 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 15 15 15 15 11 11 19 19 19 19 12 12 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 25 25 25 25 25 25 5 20 23 5 20 23 16 18 16 18 16 28 16 28 25 25 20 21 20 21 25 25 12 26 27 11 26 27 10 21 10 21 10 21 24 27 24 27 24 27 6 18 6 18 11 12 26 11 12 26 -88.8236 145.3142 43.0601 84.2615 -41.6007 -143.8548 167.3651 16.0486 41.8094 -109.507 41.3136 -89.5393 -71.0364 158.1107 -82.0123 148.4352 171.6062 -70.2805 -73.1353 44.9781 109.6468 -8.538 26.8229 156.4345 -81.7705 -38.0783 -169.2767 68.4908 171.9697 55.5232 -64.8931 178.6604 53.4331 -63.0134 65.2648 -127.5818 -64.5127 102.6408 -177.0454 -9.892 16.754 160.0445 152.2317 -64.4777 61.4782 -35.6607 -166.8755 -135.2775 127.5836 -3.6312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00028 0.00039 0.00053 0.00066 0.00072 0.00084 0.00112 0.00215 0.00279 0.00399 0.00446 0.00546 0.00611 0.00635 0.00674 0.00741 0.00812 0.00960 0.01001 0.01034 0.01119 0.01207 0.01289 0.01305 0.01344 0.01400 0.01443 0.01514 0.01564 0.01625 0.01654 0.01711 0.01788 0.01977 0.02027 0.02103 0.02150 0.02194 0.02261 0.02511 0.02693 0.03092 0.03473 0.03895 0.03991 0.04964 0.04975 0.05548 0.05974 0.06456 0.06765 0.07332 0.07605 0.08136 0.08794 0.10052 0.10380 0.20735 0.31221 0.32481 0.40433 0.42448 0.43704 0.45993 0.46685 0.47302 0.47878 0.47992 0.48997 0.53209 0.53348 0.53446 0.53470 0.53922 0.53964 0.54151 0.54179 Angle between quadratic step and forces= 79.46 degrees. 1 2 3 0.00195187 0.00000263 0.00000000 0.00000171 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.82010 1.82036 3.25741 1.97645 2.73459 1.82243 3.55734 1.84130 1.82143 1.84995 1.97828 1.87868 2.75580 3.53137 3.23915 1.86237 3.42844 3.44456 1.87061 1.81879 3.18460 1.81753 1.85088 1.84188 1.84814 1.81739 3.14984 1.82179 1.87868 1.86117 2.22576 2.19083 2.04821 1.94757 1.86597 1.92433 1.90998 1.82779 2.74926 2.76778 1.84929 2.01994 2.02230 1.93520 2.04405 1.59060 1.93232 2.13521 1.90479 2.04693 1.88312 2.21757 2.02115 1.86995 1.88109 1.88112 2.15245 2.21668 1.65800 2.12667 1.82066 2.08699 1.86109 1.87882 3.02639 2.85259 3.22202 3.11870 2.87963 2.97410 2.98276 2.95648 3.08391 3.11250 3.00413 3.11660 3.02908 3.07055 3.03492 3.03976 -1.55026 2.53621 0.75154 1.47064 -0.72607 -2.51074 2.92107 0.28010 0.72971 -1.91126 0.72106 -1.56276 -1.23982 2.75955 -1.43138 2.59068 2.99509 -1.22663 -1.27645 0.78502 1.91370 -0.14902 0.46815 2.73030 -1.42716 -0.66459 -2.95444 1.19539 3.00144 0.96906 -1.13260 3.11821 0.93258 -1.09979 1.13909 -2.22672 -1.12596 1.79142 -3.09003 -0.17265 0.29241 2.79330 2.65695 -1.12535 1.07300 -0.62240 -2.91253 -2.36104 2.22675 -0.06338 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 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0.00010 -0.00022 0.00083 0.00004 0.00008 -0.00074 -0.00008 0.00054 0.00013 -0.00017 -0.00020 0.00006 0.00003 0.00010 0.00004 0.00053 -0.00004 -0.00009 0.00018 -0.00079 0.00023 -0.00009 -0.00022 0.00108 -0.00037 0.00162 0.00147 0.00242 0.00099 0.00084 0.00179 -0.00043 -0.00040 -0.00089 -0.00086 -0.00047 -0.00123 0.00010 -0.00066 -0.00036 -0.00096 0.00051 0.00064 -0.00005 0.00007 -0.00026 0.00008 0.00050 0.00048 0.00006 -0.00035 -0.00044 -0.00102 0.00252 0.00206 0.00274 0.00227 0.00170 0.00124 -0.00446 -0.00185 -0.00456 -0.00195 -0.00467 -0.00206 0.00088 0.00095 0.00180 0.00187 0.00149 0.00155 0.00105 0.00526 0.00533 0.00482 -0.00003 -0.00003 -0.00042 -0.00006 0.00006 -0.00003 0.00009 -0.00004 -0.00003 -0.00004 -0.00044 0.00012 0.00123 0.00001 -0.00109 0.00001 0.00017 -0.00092 -0.00000 -0.00002 -0.00016 -0.00003 -0.00004 -0.00008 0.00002 -0.00004 -0.00033 -0.00003 -0.00001 0.00007 -0.00016 0.00003 0.00033 0.00025 0.00000 -0.00006 -0.00017 -0.00034 -0.00007 0.00098 0.00002 -0.00020 0.00106 0.00049 -0.00074 -0.00073 0.00039 0.00032 -0.00004 -0.00016 0.00011 0.00006 0.00013 0.00027 0.00003 0.00010 -0.00022 0.00083 0.00004 0.00008 -0.00074 -0.00008 0.00054 0.00013 -0.00017 -0.00020 0.00006 0.00003 0.00010 0.00004 0.00053 -0.00004 -0.00009 0.00018 -0.00079 0.00023 -0.00009 -0.00022 0.00108 -0.00037 0.00162 0.00146 0.00242 0.00099 0.00084 0.00179 -0.00043 -0.00040 -0.00089 -0.00086 -0.00047 -0.00123 0.00010 -0.00066 -0.00036 -0.00096 0.00051 0.00064 -0.00005 0.00007 -0.00026 0.00008 0.00050 0.00048 0.00006 -0.00035 -0.00044 -0.00102 0.00252 0.00206 0.00274 0.00227 0.00170 0.00124 -0.00446 -0.00185 -0.00456 -0.00195 -0.00467 -0.00206 0.00088 0.00095 0.00180 0.00187 0.00149 0.00155 0.00105 0.00526 0.00533 0.00482 1.82007 1.82033 3.25699 1.97639 2.73466 1.82240 3.55744 1.84126 1.82140 1.84991 1.97784 1.87880 2.75703 3.53138 3.23806 1.86238 3.42861 3.44364 1.87061 1.81877 3.18443 1.81750 1.85084 1.84180 1.84816 1.81735 3.14951 1.82177 1.87867 1.86124 2.22561 2.19086 2.04853 1.94781 1.86597 1.92427 1.90981 1.82744 2.74919 2.76876 1.84931 2.01974 2.02336 1.93569 2.04331 1.58988 1.93271 2.13553 1.90475 2.04678 1.88323 2.21762 2.02128 1.87022 1.88112 1.88123 2.15224 2.21751 1.65805 2.12675 1.81992 2.08690 1.86163 1.87895 3.02621 2.85240 3.22208 3.11873 2.87973 2.97414 2.98330 2.95644 3.08382 3.11268 3.00334 3.11682 3.02900 3.07033 3.03601 3.03939 -1.54865 2.53768 0.75396 1.47163 -0.72523 -2.50895 2.92064 0.27970 0.72882 -1.91212 0.72059 -1.56399 -1.23972 2.75889 -1.43174 2.58973 2.99560 -1.22599 -1.27651 0.78509 1.91344 -0.14894 0.46865 2.73078 -1.42711 -0.66494 -2.95488 1.19437 3.00396 0.97112 -1.12986 3.12049 0.93429 -1.09855 1.13463 -2.22857 -1.13052 1.78947 -3.09469 -0.17471 0.29329 2.79425 2.65874 -1.12348 1.07448 -0.62084 -2.91148 -2.35578 2.23208 -0.05855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.009530 0.001951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111305e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 586.8434376025 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) -0.0234047918 0.000000 0.963156 0.000000 0.963295 1.544954 0.000000 6.228144 6.881642 6.381174 0.000000 3.120577 3.766401 3.715459 6.057465 0.000000 7.977501 8.781569 8.198674 3.326202 6.453576 0.000000 6.992345 7.741588 7.391252 3.727248 5.029397 1.882464 0.000000 7.518674 8.256668 7.960667 4.688367 5.224943 2.477923 0.963860 0.000000 5.348544 5.969220 5.602481 1.045892 5.192551 3.712611 3.574583 4.506199 0.000000 4.806486 5.536236 5.042432 1.716960 4.346748 3.478961 3.123960 4.020327 1.046861 0.000000 6.856771 7.523311 7.338837 3.498905 5.065594 2.420339 0.978949 1.560879 3.222821 2.982860 0.000000 5.699713 6.254959 6.097006 1.665573 5.226814 3.660677 3.233670 4.101551 0.994155 1.616575 2.643514 0.000000 2.708929 3.389958 3.354422 5.243413 0.964386 6.017356 4.673025 5.023585 4.332891 3.553533 4.596326 4.385010 0.000000 1.723748 2.433433 2.414319 5.482068 1.556873 6.682694 5.484146 5.916232 4.556545 3.853163 5.377343 4.736502 0.985521 0.000000 7.557036 8.243393 7.623189 1.447083 7.298337 3.137986 4.217245 5.129695 2.488024 2.998479 4.148676 2.924734 6.545219 6.821501 0.000000 7.920070 8.665533 8.001930 2.021692 7.292171 2.301001 3.684008 4.530559 2.949988 3.211856 3.786582 3.263828 6.628442 7.020180 0.989884 0.000000 8.402857 9.214594 8.539247 3.243984 7.150255 0.974372 2.829819 3.450936 3.877271 3.778679 3.273158 3.980367 6.663482 7.241679 2.649851 1.685217 0.000000 9.335383 10.153969 9.470890 4.138519 7.954129 1.565369 3.395591 3.820988 4.805801 4.733277 3.878594 4.845824 7.518377 8.135929 3.373517 2.391335 0.961797 0.000000 4.496832 5.348209 4.720124 3.026645 3.355193 3.519181 2.821962 3.530204 2.497957 1.458308 3.025916 2.844960 2.783316 3.269098 4.057329 3.983857 4.006141 4.899193 0.000000 3.734795 4.577977 4.064473 3.782648 2.396021 4.374539 3.357843 3.916052 3.060707 2.080728 3.465632 3.297527 1.814251 2.353127 4.940890 4.929108 4.938193 5.812075 0.979446 0.000000 5.301927 6.134992 5.589922 3.287440 3.641464 2.853625 1.932588 2.580744 2.888547 1.978497 2.319573 2.994381 3.218829 3.901120 4.138954 3.858106 3.509403 4.325577 0.974679 1.578700 0.000000 4.756262 5.090438 5.567836 4.967375 3.340211 5.680973 4.083196 4.360702 4.021757 3.754302 3.470876 3.443372 2.789150 3.381716 6.263809 6.371264 6.429062 7.200599 3.734278 3.256932 3.740216 0.000000 3.905665 4.316506 4.707603 4.988291 2.405524 5.767321 4.204567 4.514855 4.007744 3.540199 3.780032 3.652780 1.822783 2.435432 6.329489 6.438197 6.495676 7.312298 3.270480 2.597122 3.425828 0.977992 0.000000 5.020399 5.190132 5.908342 5.823200 3.750305 6.594125 4.959723 5.151627 4.861668 4.661977 4.313557 4.252896 3.310512 3.789401 7.132221 7.275619 7.351883 8.103774 4.659647 4.108451 4.684056 0.961724 1.567105 0.000000 6.361577 6.849373 6.944847 3.226559 5.210726 3.843851 2.798433 3.376443 2.664432 2.884427 1.868721 1.714083 4.516528 5.102429 4.211712 4.271406 4.450663 5.153811 3.540350 3.779554 3.302822 2.647335 3.237212 3.362487 0.000000 7.123661 7.534629 7.738836 3.779498 6.054208 4.386858 3.484846 3.958489 3.337467 3.740313 2.514519 2.344928 5.366034 5.924639 4.612242 4.706930 4.935561 5.540961 4.495167 4.734891 4.237732 3.179210 3.926940 3.697640 0.964052 0.000000 5.742014 6.172191 6.416681 3.830702 4.508302 4.523595 3.174877 3.629641 3.055524 3.082928 2.323622 2.214037 3.838013 4.434841 4.981350 5.072405 5.204987 5.939941 3.508253 3.480724 3.356460 1.666824 2.350744 2.373382 0.994155 1.580783 0.000000 7.882813 8.571334 7.839059 2.123774 7.878653 3.851328 5.063944 5.970460 3.143678 3.612713 5.068033 3.734468 7.124975 7.310134 0.962460 1.590861 3.212760 3.839189 4.623490 5.506493 4.809029 7.072681 7.068779 7.939145 5.131272 5.533268 5.863001 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:-4.474,-1.788,.0404;-5.2182,-1.7088,.6467;-4.4409,-2.71,-.2366;1.634,-1.3687,1.1829;-3.3266,.494,-1.7523;3.107,.3172,-1.2771;1.5912,1.4333,-1.2746;1.609,2.2058,-1.8507;.6749,-.9537,1.2235;.2497,-.9295,.2671;1.382,1.7546,-.3738;.7385,.0002,1.496;-2.8997,.1839,-.9451;-3.4865,-.5193,-.5812;3.0148,-1.7821,1.0535;3.4318,-1.3658,.258;3.7363,-.4032,-1.0912;4.5958,-.1405,-1.4338;-.2597,-.6878,-1.0778;-1.2016,-.4258,-1.1362;.2737,.0318,-1.462;-1.8726,2.1257,.7737;-2.3428,1.4806,.2087;-2.5315,2.7004,1.1742;.6759,1.7074,1.3557;1.0297,2.2564,2.0648;-.2813,1.9483,1.2371;3.2827,-2.7051,1.1036; 0.9828614 0.3985264 0.3581243 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= 2.15D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658004126445 -688.658004126 1 6.864518064343e+02 -2.789921571593e+03 8.279917282214e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 3.55D+01 1.57D+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= 1.39D+00 1.99D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D-02 1.01D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.95D-05 4.40D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.05D-08 3.29D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.11D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.61D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.701 -1.457 74.604 -0.067 -1.204 70.512 89.857 -1.422 87.955 -0.429 -1.131 84.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7303S Tue Aug 1 12:44:05 2023 -19.30286 -19.27831 -19.27397 -19.27337 -19.27283 -19.26014 -19.25966 -19.25788 -19.24692 -1.21060 -1.17010 -1.16771 -1.16085 -1.15722 -1.15202 -1.14320 -1.14163 -1.13177 -0.71526 -0.70257 -0.69386 -0.68737 -0.68428 -0.68288 -0.67890 -0.67701 -0.67112 -0.66262 -0.58318 -0.57460 -0.56098 -0.54878 -0.53267 -0.52868 -0.52565 -0.50886 -0.50156 -0.48084 -0.47089 -0.46973 -0.46469 -0.45963 -0.45749 -0.45273 -0.44146 -0.12920 -0.10875 -0.08852 -0.07871 -0.07521 -0.05896 -0.04944 -0.03744 -0.02110 -0.01540 -0.00772 0.00093 0.00324 0.00767 0.01473 0.02109 0.02243 0.02730 0.03827 0.04124 0.05388 0.06084 0.06569 0.06916 0.07600 0.08169 0.08775 0.09016 0.09234 0.09760 0.10571 0.11674 0.11960 0.12399 0.12891 0.13737 0.14559 0.14783 0.15101 0.15475 0.16392 0.17241 0.17645 0.18188 0.18573 0.19305 0.20586 0.21005 0.24341 0.25305 0.25760 0.29640 0.31936 0.32497 0.33640 0.36925 0.38006 0.38520 0.39539 0.40016 0.40745 0.41608 0.42176 0.43728 0.44807 0.45605 0.47238 0.48026 0.48476 0.49087 0.50554 0.51105 0.52487 0.54483 0.77164 0.78431 0.78871 0.81158 0.82823 0.83610 0.84279 0.85292 0.85877 0.87685 0.87924 0.88520 0.89563 0.91063 0.92025 0.92735 0.93055 0.93417 0.94109 0.94307 0.94842 0.96212 0.96619 0.97778 0.98489 0.99598 1.00980 1.07053 1.09407 1.10311 1.11970 1.12503 1.13686 1.15368 1.16362 1.16465 1.17713 1.18706 1.19735 1.21085 1.23153 1.23611 1.26628 1.28382 1.29027 1.30408 1.32241 1.33251 1.33497 1.34496 1.38842 1.39158 1.40391 1.41139 1.42005 1.42978 1.45585 1.46388 1.47664 1.49821 1.51329 1.51602 1.53302 1.56315 1.57327 1.57889 1.62097 1.63828 1.65370 1.70962 1.71139 1.73031 1.78672 1.84413 1.88515 1.89404 1.90022 1.90838 1.91490 1.91973 1.94642 2.02060 2.06114 2.10370 2.11030 2.13127 2.15750 2.17739 2.18691 2.21301 2.21311 2.25109 2.25608 2.26610 2.33282 2.34081 2.37155 2.39145 2.42209 2.42392 2.43527 2.48872 2.50988 2.54776 2.56466 2.57929 2.59784 2.62706 2.64140 2.68072 2.70885 2.73842 2.93356 2.94055 2.95478 2.96150 2.97840 2.98620 2.99194 2.99517 3.00045 3.01416 3.02559 3.02712 3.04009 3.05381 3.07827 3.11216 3.12871 3.14072 3.15897 3.16296 3.17125 3.18358 3.19097 3.19995 3.21122 3.25328 3.46204 3.54689 3.55456 3.57362 3.58555 3.59653 3.60336 3.61091 3.61665 3.69831 3.72549 3.73709 3.76360 3.77079 3.77391 3.78370 3.79318 3.80148 3.80972 4.79571 4.81503 4.81977 4.83989 4.86778 4.87371 4.89526 4.90508 4.97159 5.17034 5.22992 5.23936 5.25076 5.28290 5.30964 5.32797 5.35858 5.48334 5.51620 5.52871 5.53099 5.53559 5.54505 5.55321 5.57048 5.60654 5.71426 49.71626 49.72385 49.75033 49.75690 49.75814 49.77634 49.78840 49.79786 49.82395 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 -0.623785 0.312462 0.307798 0.511577 0.305027 0.377296 -0.659375 0.321634 -0.557915 0.431265 0.344704 0.367156 -0.778349 0.484373 -0.682513 0.425626 -0.674235 0.318386 -0.656706 0.418808 0.327578 -0.712529 0.412756 0.325054 -0.728702 0.337664 0.429642 0.315304 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 -0.003526 0.006962 0.752082 0.011051 0.058418 0.021447 0.089681 0.025280 0.038605 1.00000 -1.21897338e+00 5.84335315e-01 -3.12528657e-03 8.27008022e+01 -1.45734130e+00 7.46039712e+01 -6.69134163e-02 -1.20424937e+00 7.05122977e+01 -4.1006 -2.7670 0.0009 0.0011 0.0013 0.6208 19.0851 25.7296 35.5523 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 19.0702 25.7271 35.5501 47.9719 53.3874 63.5504 71.3596 85.7447 91.3601 97.6852 118.3124 161.5821 166.3324 178.2001 179.5564 184.4454 198.9208 205.7665 219.5454 255.6278 269.4906 291.0687 295.6869 309.6277 321.6936 372.8086 383.6603 394.6069 400.7582 407.1275 440.5468 463.7558 484.9594 489.3033 537.3589 563.1500 627.0448 640.5796 719.4820 742.5584 746.5956 787.6734 813.7334 848.4802 871.7471 920.8237 935.7762 1151.9663 1440.6791 1633.1509 1636.1329 1640.9383 1646.0898 1650.3456 1669.4149 1685.3050 1688.2606 1735.3988 1786.0813 2286.3755 2518.5687 3234.1163 3317.3970 3349.5380 3425.4224 3520.6537 3552.3297 3579.2306 3622.7390 3662.1895 3814.2331 3848.3637 3852.7770 3859.2258 3874.4910 3885.6502 3887.5664 3910.2198 5.1550 4.6106 4.9281 5.3747 5.0472 4.7921 6.1158 4.5956 1.1121 5.1927 6.1057 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF130 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 586.8434376025 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) -0.0234047918 0.000000 0.963156 0.000000 0.963295 1.544954 0.000000 6.228144 6.881642 6.381174 0.000000 3.120577 3.766401 3.715459 6.057465 0.000000 7.977501 8.781569 8.198674 3.326202 6.453576 0.000000 6.992345 7.741588 7.391252 3.727248 5.029397 1.882464 0.000000 7.518674 8.256668 7.960667 4.688367 5.224943 2.477923 0.963860 0.000000 5.348544 5.969220 5.602481 1.045892 5.192551 3.712611 3.574583 4.506199 0.000000 4.806486 5.536236 5.042432 1.716960 4.346748 3.478961 3.123960 4.020327 1.046861 0.000000 6.856771 7.523311 7.338837 3.498905 5.065594 2.420339 0.978949 1.560879 3.222821 2.982860 0.000000 5.699713 6.254959 6.097006 1.665573 5.226814 3.660677 3.233670 4.101551 0.994155 1.616575 2.643514 0.000000 2.708929 3.389958 3.354422 5.243413 0.964386 6.017356 4.673025 5.023585 4.332891 3.553533 4.596326 4.385010 0.000000 1.723748 2.433433 2.414319 5.482068 1.556873 6.682694 5.484146 5.916232 4.556545 3.853163 5.377343 4.736502 0.985521 0.000000 7.557036 8.243393 7.623189 1.447083 7.298337 3.137986 4.217245 5.129695 2.488024 2.998479 4.148676 2.924734 6.545219 6.821501 0.000000 7.920070 8.665533 8.001930 2.021692 7.292171 2.301001 3.684008 4.530559 2.949988 3.211856 3.786582 3.263828 6.628442 7.020180 0.989884 0.000000 8.402857 9.214594 8.539247 3.243984 7.150255 0.974372 2.829819 3.450936 3.877271 3.778679 3.273158 3.980367 6.663482 7.241679 2.649851 1.685217 0.000000 9.335383 10.153969 9.470890 4.138519 7.954129 1.565369 3.395591 3.820988 4.805801 4.733277 3.878594 4.845824 7.518377 8.135929 3.373517 2.391335 0.961797 0.000000 4.496832 5.348209 4.720124 3.026645 3.355193 3.519181 2.821962 3.530204 2.497957 1.458308 3.025916 2.844960 2.783316 3.269098 4.057329 3.983857 4.006141 4.899193 0.000000 3.734795 4.577977 4.064473 3.782648 2.396021 4.374539 3.357843 3.916052 3.060707 2.080728 3.465632 3.297527 1.814251 2.353127 4.940890 4.929108 4.938193 5.812075 0.979446 0.000000 5.301927 6.134992 5.589922 3.287440 3.641464 2.853625 1.932588 2.580744 2.888547 1.978497 2.319573 2.994381 3.218829 3.901120 4.138954 3.858106 3.509403 4.325577 0.974679 1.578700 0.000000 4.756262 5.090438 5.567836 4.967375 3.340211 5.680973 4.083196 4.360702 4.021757 3.754302 3.470876 3.443372 2.789150 3.381716 6.263809 6.371264 6.429062 7.200599 3.734278 3.256932 3.740216 0.000000 3.905665 4.316506 4.707603 4.988291 2.405524 5.767321 4.204567 4.514855 4.007744 3.540199 3.780032 3.652780 1.822783 2.435432 6.329489 6.438197 6.495676 7.312298 3.270480 2.597122 3.425828 0.977992 0.000000 5.020399 5.190132 5.908342 5.823200 3.750305 6.594125 4.959723 5.151627 4.861668 4.661977 4.313557 4.252896 3.310512 3.789401 7.132221 7.275619 7.351883 8.103774 4.659647 4.108451 4.684056 0.961724 1.567105 0.000000 6.361577 6.849373 6.944847 3.226559 5.210726 3.843851 2.798433 3.376443 2.664432 2.884427 1.868721 1.714083 4.516528 5.102429 4.211712 4.271406 4.450663 5.153811 3.540350 3.779554 3.302822 2.647335 3.237212 3.362487 0.000000 7.123661 7.534629 7.738836 3.779498 6.054208 4.386858 3.484846 3.958489 3.337467 3.740313 2.514519 2.344928 5.366034 5.924639 4.612242 4.706930 4.935561 5.540961 4.495167 4.734891 4.237732 3.179210 3.926940 3.697640 0.964052 0.000000 5.742014 6.172191 6.416681 3.830702 4.508302 4.523595 3.174877 3.629641 3.055524 3.082928 2.323622 2.214037 3.838013 4.434841 4.981350 5.072405 5.204987 5.939941 3.508253 3.480724 3.356460 1.666824 2.350744 2.373382 0.994155 1.580783 0.000000 7.882813 8.571334 7.839059 2.123774 7.878653 3.851328 5.063944 5.970460 3.143678 3.612713 5.068033 3.734468 7.124975 7.310134 0.962460 1.590861 3.212760 3.839189 4.623490 5.506493 4.809029 7.072681 7.068779 7.939145 5.131272 5.533268 5.863001 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:-4.474,-1.788,.0404;-5.2182,-1.7088,.6467;-4.4409,-2.71,-.2366;1.634,-1.3687,1.1829;-3.3266,.494,-1.7523;3.107,.3172,-1.2771;1.5912,1.4333,-1.2746;1.609,2.2058,-1.8507;.6749,-.9537,1.2235;.2497,-.9295,.2671;1.382,1.7546,-.3738;.7385,.0002,1.496;-2.8997,.1839,-.9451;-3.4865,-.5193,-.5812;3.0148,-1.7821,1.0535;3.4318,-1.3658,.258;3.7363,-.4032,-1.0912;4.5958,-.1405,-1.4338;-.2597,-.6878,-1.0778;-1.2016,-.4258,-1.1362;.2737,.0318,-1.462;-1.8726,2.1257,.7737;-2.3428,1.4806,.2087;-2.5315,2.7004,1.1742;.6759,1.7074,1.3557;1.0297,2.2564,2.0648;-.2813,1.9483,1.2371;3.2827,-2.7051,1.1036; 0.9828614 0.3985264 0.3581243 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= 2.15D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658004126446 -688.658004126 1 6.864518019818e+02 -2.789921569594e+03 8.279917306754e+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. PT90.400S Tue Aug 1 12:44:17 2023 -19.30286 -19.27831 -19.27397 -19.27337 -19.27283 -19.26014 -19.25966 -19.25788 -19.24692 -1.21060 -1.17010 -1.16771 -1.16085 -1.15722 -1.15202 -1.14320 -1.14163 -1.13177 -0.71526 -0.70257 -0.69386 -0.68737 -0.68428 -0.68288 -0.67890 -0.67701 -0.67112 -0.66262 -0.58318 -0.57460 -0.56098 -0.54878 -0.53267 -0.52868 -0.52565 -0.50886 -0.50156 -0.48084 -0.47089 -0.46973 -0.46469 -0.45963 -0.45749 -0.45273 -0.44146 -0.12920 -0.10875 -0.08852 -0.07871 -0.07521 -0.05896 -0.04944 -0.03744 -0.02110 -0.01540 -0.00772 0.00093 0.00324 0.00767 0.01473 0.02109 0.02243 0.02730 0.03827 0.04124 0.05388 0.06084 0.06569 0.06916 0.07600 0.08169 0.08775 0.09016 0.09234 0.09760 0.10571 0.11674 0.11960 0.12399 0.12891 0.13737 0.14559 0.14783 0.15101 0.15475 0.16392 0.17241 0.17645 0.18188 0.18573 0.19305 0.20586 0.21005 0.24341 0.25305 0.25760 0.29640 0.31936 0.32497 0.33640 0.36925 0.38006 0.38520 0.39539 0.40016 0.40745 0.41608 0.42176 0.43728 0.44807 0.45605 0.47238 0.48026 0.48476 0.49087 0.50554 0.51105 0.52487 0.54483 0.77164 0.78431 0.78871 0.81158 0.82823 0.83610 0.84279 0.85292 0.85877 0.87685 0.87924 0.88520 0.89563 0.91063 0.92025 0.92735 0.93055 0.93417 0.94109 0.94307 0.94842 0.96212 0.96619 0.97778 0.98489 0.99598 1.00980 1.07053 1.09407 1.10311 1.11970 1.12503 1.13686 1.15368 1.16362 1.16465 1.17713 1.18706 1.19735 1.21085 1.23153 1.23611 1.26628 1.28382 1.29027 1.30408 1.32241 1.33251 1.33497 1.34496 1.38842 1.39158 1.40391 1.41139 1.42005 1.42978 1.45585 1.46388 1.47664 1.49821 1.51329 1.51602 1.53302 1.56315 1.57327 1.57889 1.62097 1.63828 1.65370 1.70962 1.71139 1.73031 1.78672 1.84413 1.88515 1.89404 1.90022 1.90838 1.91490 1.91973 1.94642 2.02060 2.06114 2.10370 2.11030 2.13127 2.15750 2.17739 2.18691 2.21301 2.21311 2.25109 2.25608 2.26610 2.33282 2.34081 2.37155 2.39145 2.42209 2.42392 2.43527 2.48872 2.50988 2.54776 2.56466 2.57929 2.59784 2.62706 2.64140 2.68072 2.70885 2.73842 2.93356 2.94055 2.95478 2.96150 2.97840 2.98620 2.99194 2.99517 3.00045 3.01416 3.02559 3.02712 3.04009 3.05381 3.07827 3.11216 3.12871 3.14072 3.15897 3.16296 3.17125 3.18358 3.19097 3.19995 3.21122 3.25328 3.46204 3.54689 3.55456 3.57362 3.58555 3.59653 3.60336 3.61091 3.61665 3.69831 3.72549 3.73709 3.76360 3.77079 3.77391 3.78370 3.79318 3.80148 3.80972 4.79571 4.81503 4.81977 4.83989 4.86778 4.87371 4.89526 4.90508 4.97159 5.17034 5.22992 5.23936 5.25076 5.28290 5.30964 5.32797 5.35859 5.48334 5.51620 5.52871 5.53099 5.53559 5.54505 5.55321 5.57048 5.60654 5.71426 49.71626 49.72385 49.75033 49.75690 49.75814 49.77634 49.78840 49.79786 49.82395 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 -0.623785 0.312462 0.307798 0.511577 0.305027 0.377296 -0.659375 0.321634 -0.557915 0.431265 0.344703 0.367156 -0.778349 0.484373 -0.682513 0.425626 -0.674235 0.318386 -0.656706 0.418808 0.327578 -0.712529 0.412756 0.325053 -0.728702 0.337664 0.429642 0.315304 1.00000 -3.0983 1.4852 -0.0079 3.4359 8.8389 -29.5090 -46.8391 7.2474 -3.0024 -1.5536 31.3419 -7.0059 -24.3361 7.2474 -3.0024 -1.5536 -112.1041 -12.1651 -5.1582 -18.3216 -67.7224 -15.8561 -2.8902 32.0650 20.5263 -14.5021 -886.7261 -502.5925 -405.3915 245.8572 -228.5725 32.9008 7.7701 8.8318 3.5406 -159.0085 -366.7651 -134.8985 -55.5972 5.5762 18.2699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF130 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6580041 RMSD=1.530e-09 Dipole=-0.8435691,-0.3315427,-1.0029075 Quadrupole=22.0705257,-16.9190982,-5.1514275,5.2291401,6.5614911,3.7069429 PG=C01 [X(H19O9)] 0 -4.7665602542 -0.7598807049 -0.1457672639 0 -5.4941154841 -0.3436434509 -0.6201927353 0 -5.0803923931 -0.9259790714 0.749697851 0 0.6881493969 1.6482703325 1.6533250393 0 -2.499815937 -2.4825129353 -1.4234256112 0 3.1008588125 -0.5884177182 1.1637518061 0 2.2143570487 -1.0347543606 -0.4358014422 0 2.6456264415 -1.6696236865 -1.0188746758 0 -0.0012299524 1.4337497066 0.8966036434 0 -0.2200740073 0.4100814767 0.8852295976 0 2.0201714628 -0.2402483729 -0.9737548189 0 0.4131760404 1.6134065621 0.0109769168 0 -2.375895058 -1.57351979 -1.1260775209 0 -3.2530648293 -1.2768575388 -0.7887093687 0 1.7690160213 1.8691236817 2.5898087572 0 2.442039836 1.1461793693 2.5245373408 0 3.3314145378 -0.1952275857 2.0249407087 0 4.2639429986 -0.3656172963 2.1874578851 0 -0.3615646436 -1.0315199166 0.7166261226 0 -1.0841618435 -1.3224312482 0.1228770803 0 0.4780107174 -1.361312862 0.3473710819 0 -0.91391977 0.1187443403 -2.7928796394 0 -1.5158371961 -0.4660322027 -2.2906846277 0 -1.3247312448 0.3029345917 -3.6427149981 0 1.0962406687 1.2870154282 -1.5268698439 0 1.5310529807 1.9958915944 -2.0145461676 0 0.3606210992 0.9365212655 -2.0963969824 0 1.6129722011 2.0721016237 3.517590369 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7666,-.7599,-.1458;-5.4941,-.3436,-.6202;-5.0804,-.926,.7497;.6881,1.6483,1.6533;-2.4998,-2.4825,-1.4234;3.1009,-.5884,1.1638;2.2144,-1.0348,-.4358;2.6456,-1.6696,-1.0189;-.0012,1.4338,.8966;-.2201,.4101,.8852;2.0202,-.2402,-.9738;.4132,1.6134,.011;-2.3759,-1.5735,-1.1261;-3.2531,-1.2769,-.7887;1.769,1.8691,2.5898;2.442,1.1462,2.5245;3.3314,-.1952,2.0249;4.2639,-.3656,2.1875;-.3616,-1.0315,.7166;-1.0842,-1.3224,.1229;.478,-1.3613,.3474;-.9139,.1187,-2.7929;-1.5158,-.466,-2.2907;-1.3247,.3029,-3.6427;1.0962,1.287,-1.5269;1.5311,1.9959,-2.0145;.3606,.9365,-2.0964;1.613,2.0721,3.5176; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF130 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 586.8434376025 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) -0.0234047918 0.000000 0.963156 0.000000 0.963295 1.544954 0.000000 6.228144 6.881642 6.381174 0.000000 3.120577 3.766401 3.715459 6.057465 0.000000 7.977501 8.781569 8.198674 3.326202 6.453576 0.000000 6.992345 7.741588 7.391252 3.727248 5.029397 1.882464 0.000000 7.518674 8.256668 7.960667 4.688367 5.224943 2.477923 0.963860 0.000000 5.348544 5.969220 5.602481 1.045892 5.192551 3.712611 3.574583 4.506199 0.000000 4.806486 5.536236 5.042432 1.716960 4.346748 3.478961 3.123960 4.020327 1.046861 0.000000 6.856771 7.523311 7.338837 3.498905 5.065594 2.420339 0.978949 1.560879 3.222821 2.982860 0.000000 5.699713 6.254959 6.097006 1.665573 5.226814 3.660677 3.233670 4.101551 0.994155 1.616575 2.643514 0.000000 2.708929 3.389958 3.354422 5.243413 0.964386 6.017356 4.673025 5.023585 4.332891 3.553533 4.596326 4.385010 0.000000 1.723748 2.433433 2.414319 5.482068 1.556873 6.682694 5.484146 5.916232 4.556545 3.853163 5.377343 4.736502 0.985521 0.000000 7.557036 8.243393 7.623189 1.447083 7.298337 3.137986 4.217245 5.129695 2.488024 2.998479 4.148676 2.924734 6.545219 6.821501 0.000000 7.920070 8.665533 8.001930 2.021692 7.292171 2.301001 3.684008 4.530559 2.949988 3.211856 3.786582 3.263828 6.628442 7.020180 0.989884 0.000000 8.402857 9.214594 8.539247 3.243984 7.150255 0.974372 2.829819 3.450936 3.877271 3.778679 3.273158 3.980367 6.663482 7.241679 2.649851 1.685217 0.000000 9.335383 10.153969 9.470890 4.138519 7.954129 1.565369 3.395591 3.820988 4.805801 4.733277 3.878594 4.845824 7.518377 8.135929 3.373517 2.391335 0.961797 0.000000 4.496832 5.348209 4.720124 3.026645 3.355193 3.519181 2.821962 3.530204 2.497957 1.458308 3.025916 2.844960 2.783316 3.269098 4.057329 3.983857 4.006141 4.899193 0.000000 3.734795 4.577977 4.064473 3.782648 2.396021 4.374539 3.357843 3.916052 3.060707 2.080728 3.465632 3.297527 1.814251 2.353127 4.940890 4.929108 4.938193 5.812075 0.979446 0.000000 5.301927 6.134992 5.589922 3.287440 3.641464 2.853625 1.932588 2.580744 2.888547 1.978497 2.319573 2.994381 3.218829 3.901120 4.138954 3.858106 3.509403 4.325577 0.974679 1.578700 0.000000 4.756262 5.090438 5.567836 4.967375 3.340211 5.680973 4.083196 4.360702 4.021757 3.754302 3.470876 3.443372 2.789150 3.381716 6.263809 6.371264 6.429062 7.200599 3.734278 3.256932 3.740216 0.000000 3.905665 4.316506 4.707603 4.988291 2.405524 5.767321 4.204567 4.514855 4.007744 3.540199 3.780032 3.652780 1.822783 2.435432 6.329489 6.438197 6.495676 7.312298 3.270480 2.597122 3.425828 0.977992 0.000000 5.020399 5.190132 5.908342 5.823200 3.750305 6.594125 4.959723 5.151627 4.861668 4.661977 4.313557 4.252896 3.310512 3.789401 7.132221 7.275619 7.351883 8.103774 4.659647 4.108451 4.684056 0.961724 1.567105 0.000000 6.361577 6.849373 6.944847 3.226559 5.210726 3.843851 2.798433 3.376443 2.664432 2.884427 1.868721 1.714083 4.516528 5.102429 4.211712 4.271406 4.450663 5.153811 3.540350 3.779554 3.302822 2.647335 3.237212 3.362487 0.000000 7.123661 7.534629 7.738836 3.779498 6.054208 4.386858 3.484846 3.958489 3.337467 3.740313 2.514519 2.344928 5.366034 5.924639 4.612242 4.706930 4.935561 5.540961 4.495167 4.734891 4.237732 3.179210 3.926940 3.697640 0.964052 0.000000 5.742014 6.172191 6.416681 3.830702 4.508302 4.523595 3.174877 3.629641 3.055524 3.082928 2.323622 2.214037 3.838013 4.434841 4.981350 5.072405 5.204987 5.939941 3.508253 3.480724 3.356460 1.666824 2.350744 2.373382 0.994155 1.580783 0.000000 7.882813 8.571334 7.839059 2.123774 7.878653 3.851328 5.063944 5.970460 3.143678 3.612713 5.068033 3.734468 7.124975 7.310134 0.962460 1.590861 3.212760 3.839189 4.623490 5.506493 4.809029 7.072681 7.068779 7.939145 5.131272 5.533268 5.863001 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:-4.474,-1.788,.0404;-5.2182,-1.7088,.6467;-4.4409,-2.71,-.2366;1.634,-1.3687,1.1829;-3.3266,.494,-1.7523;3.107,.3172,-1.2771;1.5912,1.4333,-1.2746;1.609,2.2058,-1.8507;.6749,-.9537,1.2235;.2497,-.9295,.2671;1.382,1.7546,-.3738;.7385,.0002,1.496;-2.8997,.1839,-.9451;-3.4865,-.5193,-.5812;3.0148,-1.7821,1.0535;3.4318,-1.3658,.258;3.7363,-.4032,-1.0912;4.5958,-.1405,-1.4338;-.2597,-.6878,-1.0778;-1.2016,-.4258,-1.1362;.2737,.0318,-1.462;-1.8726,2.1257,.7737;-2.3428,1.4806,.2087;-2.5315,2.7004,1.1742;.6759,1.7074,1.3557;1.0297,2.2564,2.0648;-.2813,1.9483,1.2371;3.2827,-2.7051,1.1036; 0.9828614 0.3985264 0.3581243 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= 2.15D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658004126446 -688.658004126 1 6.864518019818e+02 -2.789921569594e+03 8.279917306754e+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. PT2000.900S Tue Aug 1 12:49:02 2023 -19.30286 -19.27831 -19.27397 -19.27337 -19.27283 -19.26014 -19.25966 -19.25788 -19.24692 -1.21060 -1.17010 -1.16771 -1.16085 -1.15722 -1.15202 -1.14320 -1.14163 -1.13177 -0.71526 -0.70257 -0.69386 -0.68737 -0.68428 -0.68288 -0.67890 -0.67701 -0.67112 -0.66262 -0.58318 -0.57460 -0.56098 -0.54878 -0.53267 -0.52868 -0.52565 -0.50886 -0.50156 -0.48084 -0.47089 -0.46973 -0.46469 -0.45963 -0.45749 -0.45273 -0.44146 -0.12920 -0.10875 -0.08852 -0.07871 -0.07521 -0.05896 -0.04944 -0.03744 -0.02110 -0.01540 -0.00772 0.00093 0.00324 0.00767 0.01473 0.02109 0.02243 0.02730 0.03827 0.04124 0.05388 0.06084 0.06569 0.06916 0.07600 0.08169 0.08775 0.09016 0.09234 0.09760 0.10571 0.11674 0.11960 0.12399 0.12891 0.13737 0.14559 0.14783 0.15101 0.15475 0.16392 0.17241 0.17645 0.18188 0.18573 0.19305 0.20586 0.21005 0.24341 0.25305 0.25760 0.29640 0.31936 0.32497 0.33640 0.36925 0.38006 0.38520 0.39539 0.40016 0.40745 0.41608 0.42176 0.43728 0.44807 0.45605 0.47238 0.48026 0.48476 0.49087 0.50554 0.51105 0.52487 0.54483 0.77164 0.78431 0.78871 0.81158 0.82823 0.83610 0.84279 0.85292 0.85877 0.87685 0.87924 0.88520 0.89563 0.91063 0.92025 0.92735 0.93055 0.93417 0.94109 0.94307 0.94842 0.96212 0.96619 0.97778 0.98489 0.99598 1.00980 1.07053 1.09407 1.10311 1.11970 1.12503 1.13686 1.15368 1.16362 1.16465 1.17713 1.18706 1.19735 1.21085 1.23153 1.23611 1.26628 1.28382 1.29027 1.30408 1.32241 1.33251 1.33497 1.34496 1.38842 1.39158 1.40391 1.41139 1.42005 1.42978 1.45585 1.46388 1.47664 1.49821 1.51329 1.51602 1.53302 1.56315 1.57327 1.57889 1.62097 1.63828 1.65370 1.70962 1.71139 1.73031 1.78672 1.84413 1.88515 1.89404 1.90022 1.90838 1.91490 1.91973 1.94642 2.02060 2.06114 2.10370 2.11030 2.13127 2.15750 2.17739 2.18691 2.21301 2.21311 2.25109 2.25608 2.26610 2.33282 2.34081 2.37155 2.39145 2.42209 2.42392 2.43527 2.48872 2.50988 2.54776 2.56466 2.57929 2.59784 2.62706 2.64140 2.68072 2.70885 2.73842 2.93356 2.94055 2.95478 2.96150 2.97840 2.98620 2.99194 2.99517 3.00045 3.01416 3.02559 3.02712 3.04009 3.05381 3.07827 3.11216 3.12871 3.14072 3.15897 3.16296 3.17125 3.18358 3.19097 3.19995 3.21122 3.25328 3.46204 3.54689 3.55456 3.57362 3.58555 3.59653 3.60336 3.61091 3.61665 3.69831 3.72549 3.73709 3.76360 3.77079 3.77391 3.78370 3.79318 3.80148 3.80972 4.79571 4.81503 4.81977 4.83989 4.86778 4.87371 4.89526 4.90508 4.97159 5.17034 5.22992 5.23936 5.25076 5.28290 5.30964 5.32797 5.35859 5.48334 5.51620 5.52871 5.53099 5.53559 5.54505 5.55321 5.57048 5.60654 5.71426 49.71626 49.72385 49.75033 49.75690 49.75814 49.77634 49.78840 49.79786 49.82395 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 -0.623785 0.312462 0.307798 0.511577 0.305027 0.377296 -0.659375 0.321634 -0.557915 0.431265 0.344703 0.367156 -0.778349 0.484373 -0.682513 0.425626 -0.674235 0.318386 -0.656706 0.418808 0.327578 -0.712529 0.412756 0.325053 -0.728702 0.337664 0.429642 0.315304 1.00000 -3.0983 1.4852 -0.0079 3.4359 8.8389 -29.5090 -46.8391 7.2474 -3.0024 -1.5536 31.3419 -7.0059 -24.3361 7.2474 -3.0024 -1.5536 -112.1041 -12.1651 -5.1582 -18.3216 -67.7224 -15.8561 -2.8902 32.0650 20.5263 -14.5021 -886.7261 -502.5925 -405.3915 245.8572 -228.5725 32.9008 7.7701 8.8318 3.5406 -159.0085 -366.7651 -134.8985 -55.5972 5.5762 18.2699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF130 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6580041 RMSD=1.530e-09 Dipole=-0.8435691,-0.3315427,-1.0029075 Quadrupole=22.0705257,-16.9190982,-5.1514275,5.2291401,6.5614911,3.7069429 PG=C01 [X(H19O9)] 0 -4.7665602542 -0.7598807049 -0.1457672639 0 -5.4941154841 -0.3436434509 -0.6201927353 0 -5.0803923931 -0.9259790714 0.749697851 0 0.6881493969 1.6482703325 1.6533250393 0 -2.499815937 -2.4825129353 -1.4234256112 0 3.1008588125 -0.5884177182 1.1637518061 0 2.2143570487 -1.0347543606 -0.4358014422 0 2.6456264415 -1.6696236865 -1.0188746758 0 -0.0012299524 1.4337497066 0.8966036434 0 -0.2200740073 0.4100814767 0.8852295976 0 2.0201714628 -0.2402483729 -0.9737548189 0 0.4131760404 1.6134065621 0.0109769168 0 -2.375895058 -1.57351979 -1.1260775209 0 -3.2530648293 -1.2768575388 -0.7887093687 0 1.7690160213 1.8691236817 2.5898087572 0 2.442039836 1.1461793693 2.5245373408 0 3.3314145378 -0.1952275857 2.0249407087 0 4.2639429986 -0.3656172963 2.1874578851 0 -0.3615646436 -1.0315199166 0.7166261226 0 -1.0841618435 -1.3224312482 0.1228770803 0 0.4780107174 -1.361312862 0.3473710819 0 -0.91391977 0.1187443403 -2.7928796394 0 -1.5158371961 -0.4660322027 -2.2906846277 0 -1.3247312448 0.3029345917 -3.6427149981 0 1.0962406687 1.2870154282 -1.5268698439 0 1.5310529807 1.9958915944 -2.0145461676 0 0.3606210992 0.9365212655 -2.0963969824 0 1.6129722011 2.0721016237 3.517590369 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7666,-.7599,-.1458;-5.4941,-.3436,-.6202;-5.0804,-.926,.7497;.6881,1.6483,1.6533;-2.4998,-2.4825,-1.4234;3.1009,-.5884,1.1638;2.2144,-1.0348,-.4358;2.6456,-1.6696,-1.0189;-.0012,1.4338,.8966;-.2201,.4101,.8852;2.0202,-.2402,-.9738;.4132,1.6134,.011;-2.3759,-1.5735,-1.1261;-3.2531,-1.2769,-.7887;1.769,1.8691,2.5898;2.442,1.1462,2.5245;3.3314,-.1952,2.0249;4.2639,-.3656,2.1875;-.3616,-1.0315,.7166;-1.0842,-1.3224,.1229;.478,-1.3613,.3474;-.9139,.1187,-2.7929;-1.5158,-.466,-2.2907;-1.3247,.3029,-3.6427;1.0962,1.287,-1.5269;1.5311,1.9959,-2.0145;.3606,.9365,-2.0964;1.613,2.0721,3.5176; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF130 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 586.8434376025 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) -0.0234047918 0.000000 0.963156 0.000000 0.963295 1.544954 0.000000 6.228144 6.881642 6.381174 0.000000 3.120577 3.766401 3.715459 6.057465 0.000000 7.977501 8.781569 8.198674 3.326202 6.453576 0.000000 6.992345 7.741588 7.391252 3.727248 5.029397 1.882464 0.000000 7.518674 8.256668 7.960667 4.688367 5.224943 2.477923 0.963860 0.000000 5.348544 5.969220 5.602481 1.045892 5.192551 3.712611 3.574583 4.506199 0.000000 4.806486 5.536236 5.042432 1.716960 4.346748 3.478961 3.123960 4.020327 1.046861 0.000000 6.856771 7.523311 7.338837 3.498905 5.065594 2.420339 0.978949 1.560879 3.222821 2.982860 0.000000 5.699713 6.254959 6.097006 1.665573 5.226814 3.660677 3.233670 4.101551 0.994155 1.616575 2.643514 0.000000 2.708929 3.389958 3.354422 5.243413 0.964386 6.017356 4.673025 5.023585 4.332891 3.553533 4.596326 4.385010 0.000000 1.723748 2.433433 2.414319 5.482068 1.556873 6.682694 5.484146 5.916232 4.556545 3.853163 5.377343 4.736502 0.985521 0.000000 7.557036 8.243393 7.623189 1.447083 7.298337 3.137986 4.217245 5.129695 2.488024 2.998479 4.148676 2.924734 6.545219 6.821501 0.000000 7.920070 8.665533 8.001930 2.021692 7.292171 2.301001 3.684008 4.530559 2.949988 3.211856 3.786582 3.263828 6.628442 7.020180 0.989884 0.000000 8.402857 9.214594 8.539247 3.243984 7.150255 0.974372 2.829819 3.450936 3.877271 3.778679 3.273158 3.980367 6.663482 7.241679 2.649851 1.685217 0.000000 9.335383 10.153969 9.470890 4.138519 7.954129 1.565369 3.395591 3.820988 4.805801 4.733277 3.878594 4.845824 7.518377 8.135929 3.373517 2.391335 0.961797 0.000000 4.496832 5.348209 4.720124 3.026645 3.355193 3.519181 2.821962 3.530204 2.497957 1.458308 3.025916 2.844960 2.783316 3.269098 4.057329 3.983857 4.006141 4.899193 0.000000 3.734795 4.577977 4.064473 3.782648 2.396021 4.374539 3.357843 3.916052 3.060707 2.080728 3.465632 3.297527 1.814251 2.353127 4.940890 4.929108 4.938193 5.812075 0.979446 0.000000 5.301927 6.134992 5.589922 3.287440 3.641464 2.853625 1.932588 2.580744 2.888547 1.978497 2.319573 2.994381 3.218829 3.901120 4.138954 3.858106 3.509403 4.325577 0.974679 1.578700 0.000000 4.756262 5.090438 5.567836 4.967375 3.340211 5.680973 4.083196 4.360702 4.021757 3.754302 3.470876 3.443372 2.789150 3.381716 6.263809 6.371264 6.429062 7.200599 3.734278 3.256932 3.740216 0.000000 3.905665 4.316506 4.707603 4.988291 2.405524 5.767321 4.204567 4.514855 4.007744 3.540199 3.780032 3.652780 1.822783 2.435432 6.329489 6.438197 6.495676 7.312298 3.270480 2.597122 3.425828 0.977992 0.000000 5.020399 5.190132 5.908342 5.823200 3.750305 6.594125 4.959723 5.151627 4.861668 4.661977 4.313557 4.252896 3.310512 3.789401 7.132221 7.275619 7.351883 8.103774 4.659647 4.108451 4.684056 0.961724 1.567105 0.000000 6.361577 6.849373 6.944847 3.226559 5.210726 3.843851 2.798433 3.376443 2.664432 2.884427 1.868721 1.714083 4.516528 5.102429 4.211712 4.271406 4.450663 5.153811 3.540350 3.779554 3.302822 2.647335 3.237212 3.362487 0.000000 7.123661 7.534629 7.738836 3.779498 6.054208 4.386858 3.484846 3.958489 3.337467 3.740313 2.514519 2.344928 5.366034 5.924639 4.612242 4.706930 4.935561 5.540961 4.495167 4.734891 4.237732 3.179210 3.926940 3.697640 0.964052 0.000000 5.742014 6.172191 6.416681 3.830702 4.508302 4.523595 3.174877 3.629641 3.055524 3.082928 2.323622 2.214037 3.838013 4.434841 4.981350 5.072405 5.204987 5.939941 3.508253 3.480724 3.356460 1.666824 2.350744 2.373382 0.994155 1.580783 0.000000 7.882813 8.571334 7.839059 2.123774 7.878653 3.851328 5.063944 5.970460 3.143678 3.612713 5.068033 3.734468 7.124975 7.310134 0.962460 1.590861 3.212760 3.839189 4.623490 5.506493 4.809029 7.072681 7.068779 7.939145 5.131272 5.533268 5.863001 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:-4.474,-1.788,.0404;-5.2182,-1.7088,.6467;-4.4409,-2.71,-.2366;1.634,-1.3687,1.1829;-3.3266,.494,-1.7523;3.107,.3172,-1.2771;1.5912,1.4333,-1.2746;1.609,2.2058,-1.8507;.6749,-.9537,1.2235;.2497,-.9295,.2671;1.382,1.7546,-.3738;.7385,.0002,1.496;-2.8997,.1839,-.9451;-3.4865,-.5193,-.5812;3.0148,-1.7821,1.0535;3.4318,-1.3658,.258;3.7363,-.4032,-1.0912;4.5958,-.1405,-1.4338;-.2597,-.6878,-1.0778;-1.2016,-.4258,-1.1362;.2737,.0318,-1.462;-1.8726,2.1257,.7737;-2.3428,1.4806,.2087;-2.5315,2.7004,1.1742;.6759,1.7074,1.3557;1.0297,2.2564,2.0648;-.2813,1.9483,1.2371;3.2827,-2.7051,1.1036; 0.9828614 0.3985264 0.3581243 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= 1.30D-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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665944833534 -688.684594501615 -0.018649668081 -688.684680501690 -0.000086000075 -688.684724109271 -0.000043607581 -688.684735994739 -0.000011885468 -688.684736113875 -0.000000119137 -688.684736169484 -0.000000055608 -688.684736170480 -0.000000000996 -688.684736170582 -0.000000000102 -688.684736171 9 6.863826644930e+02 -2.789934043864e+03 8.280466103893e+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. PT2096.100S Tue Aug 1 12:53:24 2023 -19.30329 -19.27762 -19.27309 -19.27270 -19.27225 -19.26097 -19.26038 -19.25732 -19.24714 -1.21000 -1.16880 -1.16638 -1.15942 -1.15586 -1.15156 -1.14247 -1.14015 -1.13097 -0.71450 -0.70204 -0.69248 -0.68611 -0.68306 -0.68120 -0.67840 -0.67576 -0.67007 -0.66176 -0.58331 -0.57428 -0.56106 -0.54864 -0.53302 -0.52931 -0.52554 -0.50900 -0.50250 -0.48072 -0.47081 -0.46965 -0.46519 -0.46116 -0.45867 -0.45311 -0.44263 -0.13008 -0.10932 -0.08963 -0.07983 -0.07616 -0.05995 -0.05056 -0.03887 -0.02218 -0.01626 -0.00843 0.00050 0.00203 0.00680 0.01396 0.01974 0.02172 0.02681 0.03645 0.03919 0.05119 0.05807 0.06302 0.06660 0.07462 0.07824 0.08468 0.08742 0.08928 0.09525 0.10102 0.11281 0.11578 0.12178 0.12493 0.13446 0.14148 0.14433 0.14741 0.15061 0.15955 0.16722 0.17296 0.17676 0.18157 0.18723 0.19745 0.20389 0.23663 0.24352 0.25127 0.28158 0.30707 0.31156 0.32222 0.35179 0.35732 0.36057 0.36217 0.37020 0.37860 0.37978 0.38775 0.39466 0.39984 0.41734 0.42820 0.43368 0.44180 0.45001 0.45779 0.46247 0.47014 0.47763 0.48226 0.48342 0.49937 0.49972 0.50802 0.51889 0.54232 0.55708 0.56541 0.59040 0.59628 0.61011 0.61644 0.61683 0.62220 0.63574 0.65847 0.66352 0.66746 0.67328 0.68277 0.69071 0.70703 0.71782 0.71908 0.72945 0.73614 0.73877 0.75061 0.75643 0.76713 0.77734 0.78279 0.78765 0.79368 0.81069 0.81385 0.81717 0.82047 0.83252 0.84373 0.84722 0.86225 0.86410 0.86728 0.87779 0.88705 0.89137 0.90293 0.91018 0.91994 0.92939 0.93689 0.95161 0.95993 0.96580 0.97573 0.98623 0.98769 0.99540 1.00128 1.00554 1.01533 1.01905 1.03129 1.04027 1.04316 1.04621 1.05803 1.06175 1.06495 1.08446 1.08991 1.10446 1.11681 1.13143 1.13500 1.15638 1.15807 1.16772 1.18248 1.19131 1.19267 1.20559 1.21083 1.21489 1.22666 1.23320 1.24443 1.25679 1.27352 1.27826 1.29571 1.30399 1.34733 1.35728 1.36567 1.36858 1.37733 1.39240 1.39563 1.41392 1.41845 1.42553 1.42801 1.44362 1.45823 1.48107 1.49896 1.50239 1.52277 1.54383 1.55455 1.56044 1.58161 1.60210 1.61116 1.62646 1.64192 1.65736 1.69456 1.74976 1.77199 1.79941 1.85857 1.86578 1.87872 1.89778 1.96758 1.97557 1.99111 2.04806 2.06821 2.09314 2.10039 2.11155 2.19827 2.21520 2.55832 2.57654 2.58994 2.60259 2.60556 2.61084 2.62753 2.64147 2.65500 2.69000 2.69672 2.70451 2.73967 2.75192 2.77107 2.82827 2.84888 2.86148 2.87653 2.91534 2.97198 2.97534 3.00493 3.01079 3.02556 3.04229 3.06442 3.06917 3.09785 3.12114 3.13120 3.13624 3.14521 3.15731 3.16307 3.17535 3.18337 3.19135 3.20330 3.21440 3.22604 3.23419 3.23988 3.25385 3.26898 3.27996 3.28482 3.29731 3.31463 3.31684 3.32576 3.33606 3.34328 3.35457 3.36227 3.37272 3.37819 3.40178 3.40397 3.41517 3.43201 3.45612 3.46357 3.50048 3.56116 3.63616 3.65109 3.66573 3.68532 3.71713 3.73865 3.78437 3.79450 3.81385 3.83656 3.85806 3.86197 3.86455 3.86748 3.88728 3.90345 3.92948 3.97167 3.98435 3.99695 4.00305 4.02025 4.02593 4.04932 4.08211 4.08998 4.10831 4.13191 4.16098 4.17130 4.19036 4.21821 4.25290 4.26289 4.27752 4.29472 4.33170 4.44218 4.45279 4.49558 4.50514 4.51489 4.52606 4.53063 4.54101 4.57994 4.65124 4.67655 4.69668 4.70414 4.71803 4.73043 4.74508 4.75651 4.76923 4.79477 4.85511 4.90693 4.92656 4.94065 4.96198 4.97577 4.99027 5.00353 5.02038 5.02650 5.05268 5.05749 5.06746 5.07526 5.08445 5.09198 5.09862 5.10139 5.10900 5.11764 5.12808 5.13140 5.15333 5.17864 5.18644 5.19544 5.21797 5.22909 5.24004 5.24506 5.25680 5.28080 5.28587 5.29994 5.30614 5.31584 5.31950 5.32782 5.33954 5.35246 5.35484 5.36883 5.38996 5.40222 5.42284 5.42728 5.43354 5.44548 5.44576 5.45232 5.46162 5.46422 5.47508 5.49634 5.50530 5.53221 5.54583 5.55845 5.58802 5.60501 5.62340 5.63984 5.64592 5.65883 5.67254 5.67604 5.69510 5.70064 5.73786 5.74452 5.78180 6.54141 6.65891 6.78968 6.81169 6.82630 6.83536 6.84880 6.86892 6.87026 6.87598 6.87938 6.88628 6.89717 6.90927 6.92555 6.92937 6.95208 6.97854 7.01884 14.19262 14.20801 14.21648 14.22012 14.22291 14.23304 14.24360 14.24768 14.24956 14.25744 14.26504 14.27464 14.28413 14.29030 14.29562 14.29927 14.30658 14.31240 14.32435 14.32966 14.34349 14.35303 14.35453 14.36133 14.38193 14.38977 14.41018 14.52884 14.53234 14.53560 14.54849 14.55722 14.56859 14.56937 14.57617 14.67335 14.78897 14.89376 14.90597 14.91543 14.92011 14.92588 14.95608 14.96279 14.96387 49.83922 49.84446 49.85645 49.86863 49.89621 49.90820 49.91929 49.92171 49.94928 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 -0.505664 0.253676 0.251085 0.590460 0.264126 0.375209 -0.621653 0.278409 -0.718448 0.570959 0.353119 0.398848 -0.748037 0.484513 -0.674075 0.443910 -0.615693 0.253608 -0.714978 0.437748 0.318574 -0.653598 0.419966 0.250974 -0.688882 0.285923 0.454072 0.255850 1.00000 -2.9211 1.3043 0.0358 3.1993 7.8342 -29.6640 -46.4117 6.7691 -2.7293 -1.5363 30.5814 -6.9168 -23.6646 6.7691 -2.7293 -1.5363 -107.3614 -12.0045 -4.7789 -17.2685 -66.6867 -15.1765 -1.9934 30.9604 20.1969 -14.2386 -915.6662 -504.9025 -403.5701 232.5839 -222.0067 29.7471 8.0586 9.9734 2.5949 -167.9762 -364.7419 -134.2132 -54.0833 6.4964 16.6809 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF130 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6847362 RMSD=6.643e-09 Dipole=-0.8138729,-0.2921592,-0.9146633 Quadrupole=21.317086,-16.3757632,-4.9413228,5.2131092,6.5363299,3.7176843 PG=C01 [X(H19O9)] 0 -4.7665602542 -0.7598807049 -0.1457672639 0 -5.4941154841 -0.3436434509 -0.6201927353 0 -5.0803923931 -0.9259790714 0.749697851 0 0.6881493969 1.6482703325 1.6533250393 0 -2.499815937 -2.4825129353 -1.4234256112 0 3.1008588125 -0.5884177182 1.1637518061 0 2.2143570487 -1.0347543606 -0.4358014422 0 2.6456264415 -1.6696236865 -1.0188746758 0 -0.0012299524 1.4337497066 0.8966036434 0 -0.2200740073 0.4100814767 0.8852295976 0 2.0201714628 -0.2402483729 -0.9737548189 0 0.4131760404 1.6134065621 0.0109769168 0 -2.375895058 -1.57351979 -1.1260775209 0 -3.2530648293 -1.2768575388 -0.7887093687 0 1.7690160213 1.8691236817 2.5898087572 0 2.442039836 1.1461793693 2.5245373408 0 3.3314145378 -0.1952275857 2.0249407087 0 4.2639429986 -0.3656172963 2.1874578851 0 -0.3615646436 -1.0315199166 0.7166261226 0 -1.0841618435 -1.3224312482 0.1228770803 0 0.4780107174 -1.361312862 0.3473710819 0 -0.91391977 0.1187443403 -2.7928796394 0 -1.5158371961 -0.4660322027 -2.2906846277 0 -1.3247312448 0.3029345917 -3.6427149981 0 1.0962406687 1.2870154282 -1.5268698439 0 1.5310529807 1.9958915944 -2.0145461676 0 0.3606210992 0.9365212655 -2.0963969824 0 1.6129722011 2.0721016237 3.517590369