Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 9-agua-BF3/ CONF17 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5297,-1.4134,-.1122;-.3981,-2.1536,-.8611;.0351,-.1232,.1312;.7914,-2.0546,1.1036;2.1736,-2.0844,-1.0771;1.4103,-.2474,-2.26;3.0452,-.4467,1.7149;-.198,1.1373,-2.4633;-3.4698,.7931,1.7101;.7865,-.258,-3.6759;-1.9751,.3241,1.8654;2.7349,-.1677,.2629;-2.668,-.2003,-.3962;-1.9149,-1.2132,-1.2722;-.038,.6232,2.6432;-.2878,-.8709,2.4143;-.1398,2.4173,.643;-1.6557,2.1294,.5766;-1.6942,.6966,-1.867;-.9412,2.0212,-1.2142;1.8735,1.3761,1.5041;1.5006,2.606,2.3841;1.7673,-1.2331,-.8913;1.0308,.3401,-2.9642;-2.6529,.6728,1.2197;3.0556,.2698,1.0727;-2.5178,-.4613,-1.3272;-.6767,-.0928,2.8302;-.9447,2.6166,.1205;-1.0915,1.495,-2.1117;1.1078,1.9028,1.8605; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121557/Gau-258365.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121557/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF17 #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 9-agua-BF3/ CONF17 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 14 23 23 24 26 24 30 25 24 25 28 23 26 25 27 27 28 31 28 29 31 25 29 27 30 29 30 26 31 31 1.4034 1.4031 1.3992 1.4735 1.8314 0.9614 1.7241 0.9925 0.9622 1.548 1.0246 0.9604 0.9613 0.999 1.6704 1.8448 0.9747 1.8367 0.9785 0.9653 0.9775 1.8876 0.9642 0.9802 1.8175 1.8787 0.9751 1.5201 1.0298 1.4614 1.0512 1.6755 0.9953 0.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 23 25 2 25 1 1 1 5 5 6 6 6 8 9 9 9 11 11 13 7 7 12 13 13 14 11 11 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 12 13 14 18 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 14 26 27 27 29 5 6 12 6 12 12 8 10 10 11 13 18 13 18 18 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 110.1504 110.2221 109.7381 109.6679 105.9773 111.004 113.3623 162.0963 164.2842 158.4349 159.145 110.4118 108.4089 100.3933 116.1252 114.2433 105.9694 112.2568 104.729 110.9931 106.905 120.12 121.9477 114.0991 97.5712 94.1153 102.521 108.1955 106.1523 104.4498 102.5809 105.9713 102.3929 105.4097 104.1813 104.345 113.7074 103.026 108.7405 110.0637 105.6025 93.0372 104.879 121.2243 115.9752 116.0125 105.539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 23 24 25 28 29 27 29 26 23 24 25 28 29 27 29 26 6 8 11 15 17 19 20 21 6 8 11 15 17 19 20 21 24 30 28 31 31 30 30 31 24 30 28 31 31 30 30 31 9 1 1 1 1 1 1 1 9 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0912 176.5047 168.4007 178.3277 175.3967 177.4505 174.9669 182.1385 188.3145 171.3137 173.1238 192.199 185.763 169.7552 170.621 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 4 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 12 12 6 6 10 10 9 9 13 13 18 18 26 26 26 23 23 27 27 27 25 25 2 2 7 7 7 12 12 12 13 13 14 14 11 11 11 16 16 16 17 17 18 18 18 18 18 20 20 20 29 29 29 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 12 12 12 12 13 13 13 13 13 14 14 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 18 18 18 18 18 2 2 2 23 23 23 23 23 23 23 23 23 14 24 24 24 24 24 24 30 30 30 30 28 28 28 28 28 28 23 23 23 26 26 25 25 25 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 25 25 25 29 29 14 14 14 5 6 12 5 6 12 5 6 12 27 8 10 8 10 8 10 19 20 19 20 15 16 15 16 15 16 1 5 6 7 21 9 11 18 14 19 13 19 15 17 22 15 17 22 8 20 8 20 17 21 22 17 21 22 8 19 8 19 15 21 22 15 21 22 9 11 13 17 20 0.2048 121.3516 -116.1013 -62.4133 65.832 176.6771 178.6772 -53.0775 57.7676 59.6688 -172.0859 -61.2408 4.7153 25.7053 -92.0788 149.1781 31.394 -80.0062 162.2097 -58.5286 54.5862 55.6351 168.7499 -123.2096 129.1577 97.7212 -9.9115 2.3147 -105.3179 22.3433 -95.7867 135.0764 41.6313 -71.7802 135.3896 -95.724 4.4649 106.5721 -3.8323 -59.3361 48.5854 -30.3044 -128.592 96.6991 77.715 -20.5725 -155.2814 122.2447 6.0379 14.0795 -102.1273 -4.1987 -120.9122 118.3118 102.7093 -14.0042 -134.7801 -17.8686 97.9497 -128.4186 -12.6004 11.3637 117.8993 -113.7074 -97.1857 9.3499 137.7432 -178.1717 66.45 -48.5447 -66.8236 52.1973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1145.1701160648 31 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= 394 RedAO= T EigKep= 1.16D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 32 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00087 0.00098 0.00263 0.00344 0.00390 0.00557 0.00671 0.00781 0.00872 0.01178 0.01334 0.01585 0.01791 0.02061 0.02296 0.02519 0.02706 0.02860 0.03153 0.03199 0.03286 0.03690 0.03906 0.04161 0.04293 0.04337 0.04491 0.04928 0.05120 0.05201 0.05482 0.05549 0.05585 0.05865 0.06074 0.06084 0.06299 0.06580 0.07059 0.07193 0.07288 0.07513 0.07741 0.08125 0.08185 0.08730 0.08937 0.09145 0.09444 0.09664 0.10269 0.10659 0.10995 0.11553 0.11735 0.12042 0.12288 0.13601 0.15086 0.17014 0.17920 0.18537 0.20727 0.23433 0.33813 0.36733 0.39043 0.41103 0.42633 0.45290 0.45471 0.46946 0.47214 0.47853 0.48421 0.49655 0.51148 0.52166 0.52546 0.53718 0.54544 0.55077 0.55201 0.55346 0.55394 0.58196 -3.46029258e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.68179 2.65894 2.67317 2.77277 3.52616 1.81806 3.35948 1.85954 1.81909 3.02068 1.90447 1.81838 1.81653 1.88919 3.14950 3.46871 1.85089 3.48448 1.85180 1.83935 1.84235 3.61792 1.83417 1.85276 3.45928 3.54571 1.84767 2.85007 1.96136 2.81000 1.97169 3.27307 1.87084 1.81872 1.90826 1.90483 1.94403 1.90721 1.84748 1.95083 1.94265 2.94012 2.87021 2.79530 2.79373 1.95239 1.80251 1.75078 2.12030 2.08440 1.69699 1.98218 1.87536 2.12673 1.86166 2.11673 2.16594 1.96173 1.69822 1.61620 1.82757 1.96832 1.90726 1.82817 1.81723 1.84534 1.80239 1.88206 1.81165 1.81853 1.94951 1.80924 1.88174 1.89975 1.81934 1.59904 1.77783 2.16004 2.01368 2.04660 1.85332 2.94859 3.11562 3.09949 2.94717 3.11757 3.08852 3.09652 3.14662 3.10467 3.14254 2.98170 3.00961 3.33502 3.26704 2.98070 3.03838 -0.14392 1.94134 -2.17958 -0.99597 1.31290 3.05896 -3.06837 -0.75950 0.98657 1.14000 -2.83431 -1.08824 0.34805 0.16638 -2.23059 2.35658 -0.04038 -1.60725 2.27897 -0.74165 1.21357 1.53963 -2.78834 -2.16056 2.23217 1.69800 -0.19245 0.06548 -1.82498 0.04500 -2.09293 1.87713 1.42658 -0.68624 2.62291 -1.42922 0.29854 1.67076 -0.26326 -1.32565 0.58803 -0.87259 -2.56639 1.38283 1.14032 -0.55348 -2.88744 2.09307 0.10456 0.19046 -1.79805 -0.08456 -2.10048 2.08008 1.82813 -0.18779 -2.29042 -0.25245 1.72851 -2.17553 -0.19458 0.20960 1.99724 -2.02243 -1.69105 0.09659 2.36010 3.13901 1.11719 -0.85466 -1.16238 0.87961 0.00007 -0.00008 0.00001 -0.00006 0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 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3.61717 1.83415 1.85277 3.45901 3.54581 1.84763 2.84992 1.96133 2.80950 1.97184 3.27337 1.87080 1.81871 1.90834 1.90475 1.94396 1.90714 1.84753 1.95091 1.94258 2.93966 2.87037 2.79455 2.79356 1.95253 1.80248 1.75113 2.11979 2.08445 1.69711 1.98200 1.87537 2.12702 1.86169 2.11648 2.16613 1.96204 1.69808 1.61612 1.82758 1.96839 1.90772 1.82827 1.81736 1.84581 1.80242 1.88184 1.81166 1.81850 1.94943 1.80944 1.88181 1.89957 1.81926 1.59928 1.77806 2.15994 2.01349 2.04643 1.85334 2.94896 3.11550 3.09938 2.94734 3.11743 3.08851 3.09660 3.14679 3.10447 3.14255 2.98194 3.00949 3.33520 3.26720 2.98076 3.03809 -0.14355 1.94163 -2.17929 -0.99492 1.31338 3.05966 -3.06741 -0.75911 0.98717 1.14096 -2.83392 -1.08765 0.34640 0.16604 -2.23135 2.35615 -0.04123 -1.60798 2.27782 -0.74121 1.21385 1.54017 -2.78796 -2.16131 2.23145 1.69739 -0.19304 0.06495 -1.82548 0.03895 -2.09948 1.87114 1.43300 -0.68015 2.62203 -1.42997 0.29763 1.67234 -0.26228 -1.32435 0.58969 -0.87335 -2.56755 1.38201 1.13989 -0.55431 -2.88794 2.09265 0.10437 0.18976 -1.79853 -0.08431 -2.10009 2.08024 1.82818 -0.18760 -2.29046 -0.25243 1.72854 -2.17559 -0.19461 0.20950 1.99748 -2.02248 -1.69128 0.09670 2.35992 3.13976 1.11793 -0.85420 -1.16274 0.87924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.001630 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.561477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 14 23 23 24 26 24 30 25 24 25 28 23 26 25 27 27 28 31 28 29 31 25 29 27 30 29 30 26 31 31 1.4191 1.407 1.4146 1.4673 1.866 0.9621 1.7778 0.984 0.9626 1.5985 1.0078 0.9622 0.9613 0.9997 1.6666 1.8356 0.9794 1.8439 0.9799 0.9733 0.9749 1.9145 0.9706 0.9804 1.8306 1.8763 0.9777 1.5082 1.0379 1.487 1.0434 1.732 0.99 0.9624 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 23 25 2 25 1 1 1 5 5 6 6 6 8 9 9 9 11 11 13 7 7 12 13 13 14 11 11 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 12 13 14 18 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 14 26 27 27 29 5 6 12 6 12 12 8 10 10 11 13 18 13 18 18 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.335 109.1386 111.3849 109.2749 105.8527 111.7744 111.3059 168.4567 164.4508 160.1586 160.0687 111.8634 103.2761 100.3125 121.484 119.4274 97.2305 113.5704 107.4501 121.8525 106.6651 121.2794 124.0991 112.399 97.3009 92.6012 104.7118 112.7767 109.2779 104.7467 104.1195 105.73 103.2691 107.8341 103.7997 104.1941 111.6989 103.6618 107.8155 108.8475 104.2403 91.6181 101.8621 123.761 115.3755 117.2615 106.1875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 23 24 25 28 29 27 29 26 23 24 25 28 29 27 29 6 8 11 15 17 19 20 21 6 8 11 15 17 19 20 24 30 28 31 31 30 30 31 24 30 28 31 31 30 30 9 1 1 1 1 1 1 1 9 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5117 177.5879 168.8604 178.6234 176.9589 177.4174 180.2882 177.8844 180.0541 170.839 172.4378 191.0828 187.1876 170.7814 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 4 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 12 12 6 6 10 10 9 9 13 13 18 18 26 26 26 23 23 27 27 27 25 25 2 2 7 7 7 12 12 12 13 13 14 14 11 11 11 16 16 16 17 17 18 18 18 18 18 20 20 20 29 29 29 25 1 1 1 1 1 1 1 1 1 1 1 1 2 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 12 12 12 12 13 13 13 13 13 14 14 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 18 18 18 18 2 2 2 23 23 23 23 23 23 23 23 23 14 24 24 24 24 24 24 30 30 30 30 28 28 28 28 28 28 23 23 23 26 26 25 25 25 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 25 25 25 29 14 14 14 5 6 12 5 6 12 5 6 12 27 8 10 8 10 8 10 19 20 19 20 15 16 15 16 15 16 1 5 6 7 21 9 11 18 14 19 13 19 15 17 22 15 17 22 8 20 8 20 17 21 22 17 21 22 8 19 8 19 15 21 22 15 21 22 9 11 13 17 -8.246 111.2306 -124.8805 -57.0651 75.2234 175.2656 -175.8046 -43.516 56.5262 65.3174 -162.3941 -62.3518 19.9416 9.5328 -127.8031 135.0224 -2.3136 -92.0884 130.5756 -42.4934 69.5324 88.2141 -159.76 -123.7911 127.894 97.2884 -11.0265 3.7515 -104.5634 2.5785 -119.9163 107.5519 81.7371 -39.3189 150.2819 -81.8881 17.1051 95.7273 -15.0835 -75.954 33.6918 -49.9959 -147.0436 79.23 65.3357 -31.712 -165.4384 119.924 5.9906 10.9125 -103.0208 -4.845 -120.3486 119.1797 104.7441 -10.7595 -131.2312 -14.4642 99.0362 -124.6488 -11.1485 12.0092 114.4334 -115.8768 -96.8901 5.5341 135.2239 179.8523 64.0103 -48.9682 -66.5996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0371358075 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5297,-1.4134,-.1122;-.3981,-2.1536,-.8611;.0351,-.1232,.1312;.7914,-2.0546,1.1036;2.1736,-2.0844,-1.0771;1.4103,-.2474,-2.26;3.0452,-.4467,1.7149;-.198,1.1373,-2.4633;-3.4698,.7931,1.7101;.7865,-.258,-3.676;-1.9751,.3241,1.8654;2.7349,-.1677,.2629;-2.668,-.2003,-.3962;-1.9149,-1.2132,-1.2722;-.038,.6232,2.6432;-.2878,-.8708,2.4143;-.1398,2.4173,.643;-1.6557,2.1294,.5766;-1.6942,.6966,-1.867;-.9412,2.0212,-1.2142;1.8735,1.3761,1.5041;1.5006,2.606,2.3841;1.7673,-1.2331,-.8913;1.0308,.3401,-2.9642;-2.6529,.6728,1.2197;3.0556,.2698,1.0727;-2.5178,-.4613,-1.3271;-.6767,-.0928,2.8302;-.9447,2.6166,.1205;-1.0915,1.495,-2.1117;1.1078,1.9028,1.8605; 0.000000 1.403403 0.000000 1.403089 2.301055 0.000000 1.399197 2.298867 2.290831 0.000000 2.020803 2.581742 3.143192 2.582041 0.000000 2.597691 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1543,-.4289,-1.0621;-.6539,-1.4822,-1.8709;-.1897,-.0836,-.0977;-1.4221,.6953,-1.8779;-3.039,-1.169,-.8893;-1.6657,-1.8718,.9795;-3.1023,2.1026,.5513;.4391,-2.0689,1.5386;3.5974,1.2212,-1.2384;-1.4923,-3.2173,1.7663;2.0505,1.467,-1.0849;-2.6311,.6476,.7118;2.3489,-.9232,-1.1316;1.1453,-1.8189,-1.509;.453,2.602,-.2885;.0131,1.9892,-1.6208;1.223,1.1252,1.8187;2.4633,.732,.9854;1.6552,-1.9483,.4253;1.615,-.8944,1.6848;-.9987,2.0215,1.4377;-.1409,3.1023,2.1684;-2.3411,-.8501,-.3091;-1.1324,-2.3315,1.667;2.7984,.844,-.8573;-2.6326,1.5201,1.1568;1.9976,-1.8333,-1.039;.7394,2.4879,-1.2135;2.0048,.5336,1.8259;1.4255,-1.8897,1.4357;-.0808,2.3789,1.5365; 0.5113924 0.4741127 0.4161994 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -3.67445807e-01 -8.31076737e-02 3.08188221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.006910204 0.006348484 -0.004517948 -0.007105880 -0.005645010 -0.003283437 -0.000890581 0.000209832 -0.002493317 -0.000142048 -0.002745871 0.007274067 0.001395221 -0.000953939 -0.000704714 -0.002237363 0.002894792 0.000384689 0.000943028 -0.000462705 0.002723017 -0.007831489 -0.001892424 0.004093056 -0.001523868 -0.000074882 0.001304085 0.000185692 0.000219972 -0.003139015 -0.000084320 -0.000138472 -0.000398999 -0.001008821 -0.001548486 -0.004450361 -0.000753991 0.000817667 0.001130242 0.003657746 -0.005214916 0.001067199 -0.000569108 -0.002059493 -0.000650454 0.002455058 -0.002986812 -0.001064403 0.000199275 -0.000921376 0.000222470 -0.001321790 -0.001868468 0.001192462 0.000684832 -0.001911699 0.000392221 -0.001135522 -0.002258755 -0.001424037 -0.003095572 -0.001287348 0.001437564 0.000171796 0.002167713 0.001575278 0.003272228 0.000525615 -0.000409387 0.003565464 -0.003126275 0.001215060 0.000619707 0.000732346 -0.000463218 0.001687082 0.000799784 0.000897962 -0.004751335 0.005278451 -0.001829486 -0.002024465 0.004227041 0.003555229 0.000735551 0.003630279 -0.000734478 0.006284253 0.005639981 -0.002229974 0.001709018 0.001604974 -0.000671372 0.007831489 0.002830511 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99610538163 -1012.99610638778 -0.000001006147 -1012.99610635545 0.000000032326 -1012.99610642142 -0.000000065967 -1012.99610642159 -0.000000000177 -1012.99610642160 -0.000000000008 -1012.99610642165 -0.000000000046 -1012.99610642 7 1.009874710569e+03 -4.678791005159e+03 1.517861363570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT31293.500S Wed Mar 13 09:03:15 2024 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.880862 -0.347552 -0.381427 -0.382838 0.299578 0.373029 0.260503 0.496148 0.302053 0.265389 0.421020 0.353478 0.361571 0.270986 0.355592 0.265339 0.408655 0.348202 0.479889 0.515086 0.450182 0.301136 -0.840441 -0.634800 -0.801703 -0.604047 -0.587908 -0.576941 -0.680182 -0.757761 -0.813099 -0.00000 -24.64113 -24.63902 -24.63763 -19.18042 -19.15258 -19.14783 -19.14532 -19.13998 -19.13739 -19.13672 -19.13526 -19.12383 -6.85427 -1.19722 -1.15313 -1.15162 -1.08743 -1.04297 -1.04214 -1.03628 -1.02900 -1.02535 -1.01993 -1.01572 -1.00873 -0.59138 -0.58308 -0.57379 -0.56771 -0.55998 -0.55874 -0.55197 -0.54685 -0.54332 -0.53359 -0.52549 -0.49993 -0.49624 -0.45880 -0.44590 -0.43906 -0.43756 -0.42673 -0.41616 -0.41209 -0.40906 -0.40123 -0.39309 -0.38736 -0.38457 -0.38160 -0.36682 -0.36452 -0.35044 -0.34587 -0.34330 -0.33572 -0.33439 -0.33377 -0.33156 -0.32121 -0.02220 0.00189 0.00867 0.02110 0.04184 0.04979 0.06498 0.07440 0.09256 0.09330 0.10058 0.10631 0.11469 0.12724 0.13267 0.13675 0.14207 0.14565 0.15138 0.15776 0.16029 0.16527 0.16636 0.17801 0.18077 0.18816 0.19073 0.19660 0.20250 0.21320 0.21610 0.22356 0.22542 0.22797 0.22951 0.23280 0.23523 0.23843 0.24738 0.25266 0.25996 0.27098 0.27344 0.27615 0.28162 0.28613 0.28992 0.29217 0.29554 0.30562 0.31090 0.31545 0.32029 0.32801 0.33734 0.33979 0.34322 0.35546 0.38285 0.38584 0.39261 0.40435 0.41297 0.43013 0.44019 0.44518 0.45782 0.46149 0.46900 0.48618 0.49256 0.50017 0.50432 0.51107 0.52586 0.52840 0.54007 0.54918 0.55781 0.56325 0.56948 0.57735 0.58204 0.59393 0.60924 0.62071 0.62577 0.62874 0.63936 0.64331 0.65518 0.65638 0.66493 0.68010 0.69978 0.76538 0.94146 0.94353 0.95662 0.96827 0.97074 0.97575 0.98366 0.98992 1.00641 1.00693 1.01090 1.03352 1.03531 1.04096 1.05444 1.05859 1.06265 1.06463 1.07379 1.08393 1.09250 1.09767 1.10905 1.12530 1.12779 1.14189 1.14751 1.15922 1.18763 1.20898 1.22940 1.23905 1.25849 1.26917 1.27487 1.29359 1.30458 1.31183 1.32482 1.33150 1.34044 1.35070 1.35724 1.37828 1.38283 1.39339 1.39670 1.40614 1.42336 1.43106 1.44055 1.44580 1.45248 1.46205 1.46527 1.49206 1.51311 1.51948 1.52879 1.53989 1.55513 1.55651 1.57140 1.58520 1.58800 1.59929 1.61670 1.62484 1.63468 1.65594 1.65882 1.67849 1.70070 1.71627 1.72466 1.73419 1.75543 1.77460 1.78669 1.80712 1.80953 1.83144 1.86967 1.88746 1.92048 2.00006 2.01306 2.01987 2.04019 2.04599 2.05921 2.08081 2.16598 2.17947 2.19485 2.20286 2.21162 2.23006 2.23726 2.29015 2.29623 2.31415 2.31680 2.32535 2.33247 2.36139 2.41473 2.42879 2.46379 2.47029 2.49322 2.52501 2.54422 2.57543 2.64192 2.66775 2.67320 2.70046 2.71373 2.72195 2.72965 2.75953 2.76956 2.79848 2.82965 2.84551 2.85927 2.92300 3.04726 3.06648 3.08525 3.09842 3.11082 3.11318 3.12098 3.12644 3.13162 3.14180 3.14587 3.16321 3.16730 3.17382 3.19011 3.19796 3.21838 3.26648 3.28308 3.29780 3.30047 3.31653 3.31988 3.34313 3.34901 3.35394 3.50493 3.52252 3.65177 3.66628 3.69412 3.70929 3.72051 3.73437 3.75656 3.79025 3.81133 3.81973 3.84341 3.85285 3.85835 3.86617 3.87817 3.88185 3.90034 3.90394 3.90805 3.91828 3.92062 3.93388 3.94026 3.94640 3.97700 3.98126 4.10301 4.24157 4.25613 4.37231 4.65785 4.71833 4.97184 4.99069 5.00588 5.00713 5.01874 5.03342 5.04432 5.13598 5.19052 5.29970 5.37366 5.38069 5.40420 5.42391 5.43802 5.47298 5.48176 5.57299 5.63705 5.65096 5.65617 5.66039 5.67912 5.69523 5.71235 5.73762 5.75301 6.34212 6.39202 6.42227 6.43621 6.53519 6.58291 6.59278 6.67213 6.71120 14.57677 49.87579 49.88677 49.89450 49.90803 49.91136 49.93175 49.94018 49.96900 49.98168 66.84919 66.86159 66.88234 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.843536 -0.366728 -0.396169 -0.380990 0.311373 0.356047 0.257375 0.507544 0.303720 0.280935 0.425532 0.357934 0.365769 0.280709 0.340496 0.267317 0.396433 0.355601 0.501205 0.508352 0.437486 0.301433 -0.777923 -0.653512 -0.801102 -0.624295 -0.598996 -0.575277 -0.672939 -0.765627 -0.785243 -0.00000 -6.75140435e-01 1.83230708e-01 5.24498778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7160 0.4657 1.3331 2.2224 -69.0321 -71.0975 -89.3217 8.0621 -3.6322 1.1427 7.4517 5.3863 -12.8379 8.0621 -3.6322 1.1427 -10.3742 -8.2083 -1.7516 -41.9100 14.3567 -37.2840 3.4425 7.5603 44.6311 -1.1888 -1241.5187 -1171.7066 -994.0839 102.3070 -12.2331 45.6745 40.9947 -27.6756 25.6168 -413.6624 -448.7539 -343.2714 -42.4231 -17.2165 28.5033 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9961064 1.546E-9 2.89E-5 3.110495,-6.3578399,3.2473449,-4.1057702,-4.0929864,6.9947056 C01 [X(B1F3H18O9)] 0.8476737 0.2113207 -0.0357761 0.000083343 0.000151661 -0.000000563 -0.000019950 -0.000059759 -0.000014279 0.000016796 -0.000079346 0.000005779 -0.000000849 -0.000009730 0.000007161 -0.000034011 -0.000003117 -0.000014246 0.000031994 -0.000038395 0.000008534 -0.000006933 0.000000918 -0.000001977 0.000008191 0.000027242 -0.000009754 -0.000002880 0.000006577 -0.000024584 -0.000002461 -0.000006960 0.000010393 0.000002467 0.000007879 0.000012094 0.000036036 -0.000048850 0.000020446 0.000014395 0.000025072 0.000010805 -0.000046575 0.000025547 -0.000066880 0.000009479 0.000007751 -0.000007332 -0.000007033 0.000005172 0.000015478 -0.000000074 -0.000007175 0.000010559 -0.000017876 0.000009851 0.000003248 -0.000007861 0.000003989 0.000002147 0.000023385 0.000011860 0.000021978 -0.000012553 0.000018984 0.000023559 0.000009623 -0.000010451 -0.000005976 -0.000028837 0.000018500 0.000019766 -0.000017148 0.000021135 0.000003726 0.000026679 -0.000013490 0.000008639 -0.000038176 0.000022731 -0.000042252 0.000028428 -0.000035356 0.000038176 -0.000008406 -0.000007619 -0.000025354 0.000001211 -0.000022945 -0.000004467 -0.000039135 -0.000034662 -0.000005983 -0.000001266 0.000012987 0.000001159 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5048,-1.4762,-.1552;-.4661,-2.2223,-.8726;.0792,-.1393,-.048;.648,-2.0259,1.1403;2.1241,-2.3152,-1.0517;1.4777,-.2726,-2.1841;3.3808,-.2901,1.6135;-.238,1.0683,-2.3837;-3.5192,.8118,1.821;1.365,.1573,-3.6881;-2.0188,.3419,1.8922;2.7348,-.3039,.218;-2.7725,-.1548,-.3416;-2.0109,-1.218,-1.1677;-.0492,.6265,2.6088;-.2913,-.8705,2.3985;-.2108,2.4286,.6237;-1.7284,2.1398,.5961;-1.7425,.6512,-1.84;-1.0103,1.9868,-1.2245;1.8161,1.3633,1.4245;1.5393,2.6307,2.2933;1.7839,-1.4332,-.8728;1.1754,.4417,-2.7897;-2.7253,.7083,1.2872;3.0798,.2957,.9114;-2.598,-.4473,-1.2604;-.6891,-.0829,2.8028;-1.0273,2.6256,.1181;-1.131,1.4457,-2.1085;1.0979,1.9302,1.8026; Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 9-agua-BF3/ CONF17 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5048,-1.4762,-.1552;-.4661,-2.2223,-.8726;.0792,-.1393,-.048;.648,-2.0259,1.1403;2.1241,-2.3152,-1.0517;1.4777,-.2726,-2.1841;3.3808,-.2901,1.6135;-.238,1.0683,-2.3837;-3.5192,.8118,1.821;1.365,.1573,-3.6881;-2.0188,.3419,1.8922;2.7348,-.3039,.218;-2.7725,-.1548,-.3416;-2.0109,-1.218,-1.1677;-.0492,.6265,2.6088;-.2913,-.8705,2.3985;-.2108,2.4286,.6237;-1.7284,2.1398,.5961;-1.7425,.6512,-1.84;-1.0103,1.9868,-1.2245;1.8161,1.3633,1.4245;1.5393,2.6307,2.2933;1.7839,-1.4332,-.8728;1.1754,.4417,-2.7897;-2.7253,.7083,1.2872;3.0798,.2957,.9114;-2.598,-.4473,-1.2604;-.6891,-.0829,2.8028;-1.0273,2.6256,.1181;-1.131,1.4457,-2.1085;1.0979,1.9302,1.8026; Optimization 9-agua-BF3/ CONF17 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF17/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 14 23 23 24 26 24 30 25 24 25 28 23 26 25 27 27 28 31 28 29 31 25 29 27 30 29 30 26 31 31 1.4191 1.407 1.4146 1.4673 1.866 0.9621 1.7778 0.984 0.9626 1.5985 1.0078 0.9622 0.9613 0.9997 1.6666 1.8356 0.9794 1.8439 0.9799 0.9733 0.9749 1.9145 0.9706 0.9804 1.8306 1.8763 0.9777 1.5082 1.0379 1.487 1.0434 1.732 0.99 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 23 25 2 25 1 1 1 5 5 6 6 6 8 9 9 9 11 11 13 7 7 12 13 13 14 11 11 15 17 17 18 8 8 19 15 15 15 17 17 21 1 1 1 1 1 1 2 12 13 14 18 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 14 26 27 27 29 5 6 12 6 12 12 8 10 10 11 13 18 13 18 18 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.335 109.1386 111.3849 109.2749 105.8527 111.7744 111.3059 168.4567 164.4508 160.1586 160.0687 111.8634 103.2761 100.3125 121.484 119.4274 97.2305 113.5704 107.4501 121.8525 106.6651 121.2794 124.0991 112.399 97.3009 92.6012 104.7118 112.7767 109.2779 104.7467 104.1195 105.73 103.2691 107.8341 103.7997 104.1941 111.6989 103.6618 107.8155 108.8475 104.2403 91.6181 101.8621 123.761 115.3755 117.2615 106.1875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 23 24 25 28 29 27 29 26 23 24 25 28 29 27 29 26 6 8 11 15 17 19 20 21 6 8 11 15 17 19 20 21 24 30 28 31 31 30 30 31 24 30 28 31 31 30 30 31 9 1 1 1 1 1 1 1 9 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5117 177.5879 168.8604 178.6234 176.9589 177.4174 180.2882 177.8844 180.0541 170.839 172.4378 191.0828 187.1876 170.7814 174.0863 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 4 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 12 12 6 6 10 10 9 9 13 13 18 18 26 26 26 23 23 27 27 27 25 25 2 2 7 7 7 12 12 12 13 13 14 14 11 11 11 16 16 16 17 17 18 18 18 18 18 20 20 20 29 29 29 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 12 12 12 12 13 13 13 13 13 14 14 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 18 18 18 18 18 2 2 2 23 23 23 23 23 23 23 23 23 14 24 24 24 24 24 24 30 30 30 30 28 28 28 28 28 28 23 23 23 26 26 25 25 25 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 30 30 30 30 31 31 31 31 31 31 25 25 25 29 29 14 14 14 5 6 12 5 6 12 5 6 12 27 8 10 8 10 8 10 19 20 19 20 15 16 15 16 15 16 1 5 6 7 21 9 11 18 14 19 13 19 15 17 22 15 17 22 8 20 8 20 17 21 22 17 21 22 8 19 8 19 15 21 22 15 21 22 9 11 13 17 20 -8.246 111.2306 -124.8805 -57.0651 75.2234 175.2656 -175.8046 -43.516 56.5262 65.3174 -162.3941 -62.3518 19.9416 9.5328 -127.8031 135.0224 -2.3136 -92.0884 130.5756 -42.4934 69.5324 88.2141 -159.76 -123.7911 127.894 97.2884 -11.0265 3.7515 -104.5634 2.5785 -119.9163 107.5519 81.7371 -39.3189 150.2819 -81.8881 17.1051 95.7273 -15.0835 -75.954 33.6918 -49.9959 -147.0436 79.23 65.3357 -31.712 -165.4384 119.924 5.9906 10.9125 -103.0208 -4.845 -120.3486 119.1797 104.7441 -10.7595 -131.2312 -14.4642 99.0362 -124.6488 -11.1485 12.0092 114.4334 -115.8768 -96.8901 5.5341 135.2239 179.8523 64.0103 -48.9682 -66.5996 50.398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00030 0.00051 0.00077 0.00080 0.00084 0.00237 0.00307 0.00337 0.00352 0.00392 0.00429 0.00557 0.00580 0.00591 0.00704 0.00774 0.00835 0.00912 0.00969 0.01017 0.01102 0.01188 0.01196 0.01250 0.01336 0.01421 0.01444 0.01480 0.01572 0.01608 0.01699 0.01754 0.01814 0.01874 0.01937 0.02115 0.02206 0.02364 0.02504 0.02635 0.02699 0.02821 0.02882 0.03094 0.03269 0.03470 0.03654 0.04055 0.04557 0.05096 0.05394 0.05626 0.05740 0.06144 0.06474 0.06564 0.06835 0.06973 0.07446 0.08149 0.09319 0.14717 0.17155 0.20341 0.24210 0.26665 0.29112 0.29536 0.30094 0.37264 0.39333 0.39429 0.42927 0.43481 0.44535 0.45437 0.46739 0.47716 0.48224 0.49358 0.50121 0.53763 0.53831 0.53866 0.53938 0.54310 Angle between quadratic step and forces= 82.51 degrees. 1 2 3 0.00169631 0.00001255 0.00000000 0.00001857 0.00000443 0.00000443 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.68179 2.65894 2.67317 2.77277 3.52616 1.81806 3.35948 1.85954 1.81909 3.02068 1.90447 1.81838 1.81653 1.88919 3.14950 3.46871 1.85089 3.48448 1.85180 1.83935 1.84235 3.61792 1.83417 1.85276 3.45928 3.54571 1.84767 2.85007 1.96136 2.81000 1.97169 3.27307 1.87084 1.81872 1.90826 1.90483 1.94403 1.90721 1.84748 1.95083 1.94265 2.94012 2.87021 2.79530 2.79373 1.95239 1.80251 1.75078 2.12030 2.08440 1.69699 1.98218 1.87536 2.12673 1.86166 2.11673 2.16594 1.96173 1.69822 1.61620 1.82757 1.96832 1.90726 1.82817 1.81723 1.84534 1.80239 1.88206 1.81165 1.81853 1.94951 1.80924 1.88174 1.89975 1.81934 1.59904 1.77783 2.16004 2.01368 2.04660 1.85332 2.94859 3.11562 3.09949 2.94717 3.11757 3.08852 3.09652 3.14662 3.10467 3.14254 2.98170 3.00961 3.33502 3.26704 2.98070 3.03838 -0.14392 1.94134 -2.17958 -0.99597 1.31290 3.05896 -3.06837 -0.75950 0.98657 1.14000 -2.83431 -1.08824 0.34805 0.16638 -2.23059 2.35658 -0.04038 -1.60725 2.27897 -0.74165 1.21357 1.53963 -2.78834 -2.16056 2.23217 1.69800 -0.19245 0.06548 -1.82498 0.04500 -2.09293 1.87713 1.42658 -0.68624 2.62291 -1.42922 0.29854 1.67076 -0.26326 -1.32565 0.58803 -0.87259 -2.56639 1.38283 1.14032 -0.55348 -2.88744 2.09307 0.10456 0.19046 -1.79805 -0.08456 -2.10048 2.08008 1.82813 -0.18779 -2.29042 -0.25245 1.72851 -2.17553 -0.19458 0.20960 1.99724 -2.02243 -1.69105 0.09659 2.36010 3.13901 1.11719 -0.85466 -1.16238 0.87961 0.00007 -0.00008 0.00001 -0.00006 0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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-2.02396 -1.69198 0.09535 2.35828 3.14034 1.11779 -0.85514 -1.16156 0.88060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.006534 0.001699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.595007e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1138.0951648261 31 31 31 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) -0.0363402275 0.000000 1.419144 0.000000 1.407050 2.305647 0.000000 1.414582 2.308971 2.301062 0.000000 2.032218 2.598121 3.150181 2.658428 0.000000 2.551749 3.049612 2.556614 3.848869 2.423328 0.000000 3.578598 4.971162 3.699189 3.271833 3.575358 4.247734 0.000000 3.462963 3.628177 2.648454 4.772583 4.336121 2.186638 5.560427 0.000000 5.033153 5.077625 4.164855 5.087406 7.062404 6.495017 6.990464 5.339615 0.000000 3.986163 4.116198 3.871886 5.347314 3.693283 1.568328 5.689491 2.258525 7.391473 0.000000 3.723640 4.077921 2.897821 3.644666 5.734988 5.405434 5.443555 4.688514 1.573881 6.528684 0.000000 2.546865 3.887882 2.674028 2.858425 2.455642 2.711301 1.537802 4.182053 6.551879 4.164940 5.081025 0.000000 3.538584 3.142633 2.866797 4.170983 5.398988 4.633925 6.457828 3.477087 2.483626 5.330674 2.409211 5.537716 0.000000 2.723991 1.865963 2.604879 3.612335 4.279638 3.754585 6.137227 3.138291 3.915068 4.431748 3.434564 5.027636 1.547007 0.000000 3.516857 4.517730 2.768036 3.110990 5.174595 5.109953 3.687197 5.015623 3.563148 6.470829 2.115199 3.785837 4.090472 4.638205 0.000000 2.742671 3.543728 2.580233 1.949478 4.452561 4.948438 3.799604 5.160598 3.685549 6.391162 2.170392 3.772669 3.765246 3.974403 1.531004 0.000000 4.045469 4.892329 2.670105 4.565842 5.546354 4.246241 4.611932 3.300871 3.872105 5.121849 3.038507 4.038271 3.764071 4.443802 2.685948 3.747081 0.000000 4.315868 4.772659 2.979350 4.826647 6.115885 4.881373 5.748285 3.499824 2.543785 5.643918 2.235334 5.102443 2.689715 3.803412 3.026678 3.791571 1.545107 0.000000 3.523374 3.289673 2.674754 4.665105 4.936742 3.367664 6.249798 1.653172 4.072516 3.649079 3.755149 5.019324 1.988960 2.004493 4.760252 4.731462 3.402220 2.854962 0.000000 3.928184 4.258667 2.662935 4.944061 5.325516 3.495020 5.702595 1.668434 4.117090 3.880452 3.665618 4.621017 2.910573 3.357842 4.179562 4.669868 2.061657 1.963135 1.642757 0.000000 3.503978 4.831354 2.728266 3.596117 4.444979 3.976500 2.284190 4.336978 5.378367 5.272294 3.996078 2.253756 5.145817 5.294221 2.329104 3.221750 2.425781 3.721927 4.881379 3.923624 0.000000 4.892025 6.131579 3.909863 4.879339 5.999388 5.336610 3.519093 5.241628 5.396304 6.474969 4.249711 3.787886 5.770060 6.276558 2.576745 3.952295 2.427190 3.714759 5.636742 4.392082 1.561293 0.000000 1.467289 2.384417 2.293611 2.386185 0.962077 1.777762 3.168293 3.553703 6.357648 3.260597 5.025596 1.835563 4.762146 3.812301 4.441232 3.914662 4.596942 5.221162 4.209013 4.430309 3.619295 5.157457 0.000000 3.326891 3.669735 3.009292 4.670289 3.394284 0.984028 4.978636 1.598472 6.590467 0.961266 5.668549 3.468963 4.683506 3.941783 5.538733 5.548915 4.185705 4.772727 3.075658 3.100631 4.361119 5.546225 2.749580 0.000000 4.157638 4.284502 3.219671 4.344752 6.174865 5.538675 6.195741 4.448791 0.962248 6.464346 0.999718 5.655146 1.843909 3.201231 2.985806 3.106815 3.118081 1.876309 3.278497 3.299168 4.590456 4.784855 5.439194 5.648649 0.000000 3.302669 4.700651 3.180156 3.369792 3.403452 3.531479 0.962619 4.739451 6.681309 4.910705 5.192240 0.979448 6.001848 5.703360 3.575054 3.864632 3.931872 5.159309 5.563313 4.914304 1.732033 3.120079 2.802063 4.164828 5.831822 0.000000 3.450698 2.801075 2.954982 4.334959 5.082460 4.182745 6.635489 3.021356 3.453802 4.686695 3.301037 5.535829 0.979928 0.973343 4.756113 4.346022 4.185642 3.300903 1.508191 2.906362 5.474651 6.262630 4.508200 4.167474 2.800320 6.124209 0.000000 3.480900 4.258541 2.953111 2.885715 5.268282 5.440603 4.245180 5.331881 3.126291 6.812442 1.666641 4.295778 3.772637 4.335961 0.974928 0.970600 3.359322 3.300000 4.817068 4.539415 3.204294 3.548150 4.631353 5.918410 2.658776 4.233839 4.504020 0.000000 4.387108 4.979838 2.982756 5.048601 5.975931 4.469292 5.492621 3.050811 3.521227 5.128645 3.057109 4.769277 3.314758 4.170649 3.340200 4.238529 0.980436 0.977744 2.871228 1.486986 3.374238 3.364424 5.035806 4.251656 2.815287 4.788136 3.716201 3.828604 0.000000 3.876648 3.927347 2.867447 5.076562 5.085003 3.124672 6.100990 1.007803 4.641758 3.222625 4.244038 4.839246 2.894517 2.958848 4.908612 5.136464 3.045921 2.855411 1.037908 1.043371 4.601581 5.283040 4.279280 2.606067 3.823093 5.307810 2.540668 5.162630 2.522007 0.000000 3.973467 5.181352 2.957347 4.036337 5.217622 4.570575 3.190104 4.478096 4.750686 5.776053 3.499277 3.190895 4.891353 5.329072 1.914520 3.182606 1.830573 3.080221 4.792978 3.689393 0.990008 0.962427 4.352141 4.828134 4.046701 2.719120 5.356757 2.871693 2.799662 4.527667 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1543,-.4289,-1.0621;-.6539,-1.4822,-1.8709;-.1897,-.0836,-.0977;-1.4221,.6953,-1.8779;-3.039,-1.169,-.8893;-1.6657,-1.8718,.9795;-3.1023,2.1026,.5513;.4391,-2.0689,1.5386;3.5974,1.2212,-1.2384;-1.4923,-3.2173,1.7663;2.0505,1.467,-1.0849;-2.6311,.6476,.7118;2.3489,-.9232,-1.1316;1.1453,-1.8189,-1.509;.453,2.602,-.2885;.0131,1.9892,-1.6208;1.223,1.1252,1.8187;2.4633,.732,.9854;1.6552,-1.9483,.4253;1.615,-.8944,1.6848;-.9987,2.0215,1.4377;-.1409,3.1023,2.1684;-2.3411,-.8501,-.3091;-1.1324,-2.3315,1.667;2.7984,.844,-.8573;-2.6326,1.5201,1.1568;1.9976,-1.8333,-1.039;.7394,2.4879,-1.2135;2.0048,.5336,1.8259;1.4255,-1.8897,1.4357;-.0808,2.3789,1.5365; 0.5113924 0.4741127 0.4161994 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= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99610642164 -1012.99610642 1 1.009874711459e+03 -4.678791002803e+03 1.517861360324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.21% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.43D+01 1.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.12D+00 1.65D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-02 1.72D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.16D-04 1.48D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.93D-07 3.57D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.72D-10 9.51D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.19D-13 2.50D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.08D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.505 1.151 94.247 -1.356 0.348 88.363 112.745 1.734 111.537 0.893 0.930 108.101 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10715.400S Wed Mar 13 09:26:20 2024 -24.64113 -24.63902 -24.63763 -19.18042 -19.15258 -19.14783 -19.14532 -19.13998 -19.13740 -19.13672 -19.13526 -19.12383 -6.85427 -1.19722 -1.15313 -1.15162 -1.08743 -1.04297 -1.04214 -1.03628 -1.02900 -1.02535 -1.01993 -1.01572 -1.00873 -0.59138 -0.58308 -0.57379 -0.56771 -0.55998 -0.55874 -0.55197 -0.54685 -0.54332 -0.53359 -0.52549 -0.49993 -0.49624 -0.45880 -0.44590 -0.43906 -0.43756 -0.42673 -0.41616 -0.41209 -0.40906 -0.40123 -0.39309 -0.38736 -0.38457 -0.38160 -0.36682 -0.36452 -0.35044 -0.34587 -0.34330 -0.33572 -0.33439 -0.33377 -0.33156 -0.32121 -0.02220 0.00189 0.00867 0.02110 0.04184 0.04979 0.06498 0.07440 0.09256 0.09330 0.10058 0.10631 0.11469 0.12724 0.13267 0.13675 0.14207 0.14565 0.15138 0.15776 0.16029 0.16527 0.16636 0.17801 0.18077 0.18816 0.19073 0.19660 0.20250 0.21320 0.21610 0.22356 0.22542 0.22797 0.22951 0.23280 0.23523 0.23843 0.24738 0.25266 0.25996 0.27098 0.27344 0.27615 0.28162 0.28613 0.28992 0.29217 0.29554 0.30562 0.31090 0.31545 0.32029 0.32801 0.33734 0.33979 0.34322 0.35546 0.38285 0.38584 0.39261 0.40435 0.41297 0.43013 0.44019 0.44518 0.45782 0.46149 0.46900 0.48618 0.49256 0.50017 0.50432 0.51107 0.52586 0.52840 0.54007 0.54918 0.55781 0.56325 0.56948 0.57735 0.58204 0.59393 0.60924 0.62071 0.62577 0.62874 0.63936 0.64331 0.65518 0.65638 0.66493 0.68010 0.69978 0.76538 0.94146 0.94353 0.95662 0.96827 0.97074 0.97575 0.98366 0.98992 1.00641 1.00693 1.01090 1.03352 1.03531 1.04096 1.05444 1.05859 1.06265 1.06463 1.07379 1.08393 1.09250 1.09767 1.10905 1.12530 1.12779 1.14189 1.14751 1.15922 1.18763 1.20898 1.22940 1.23905 1.25849 1.26917 1.27487 1.29359 1.30458 1.31183 1.32482 1.33150 1.34044 1.35070 1.35724 1.37828 1.38283 1.39339 1.39670 1.40614 1.42336 1.43106 1.44055 1.44580 1.45248 1.46205 1.46527 1.49206 1.51311 1.51948 1.52879 1.53989 1.55513 1.55651 1.57140 1.58520 1.58800 1.59929 1.61670 1.62484 1.63468 1.65594 1.65882 1.67849 1.70070 1.71627 1.72466 1.73419 1.75543 1.77460 1.78669 1.80712 1.80953 1.83144 1.86967 1.88746 1.92048 2.00006 2.01306 2.01987 2.04019 2.04599 2.05921 2.08081 2.16598 2.17947 2.19485 2.20286 2.21162 2.23006 2.23726 2.29015 2.29623 2.31415 2.31680 2.32535 2.33247 2.36139 2.41473 2.42879 2.46379 2.47029 2.49322 2.52501 2.54422 2.57543 2.64192 2.66775 2.67320 2.70046 2.71373 2.72195 2.72965 2.75953 2.76956 2.79848 2.82965 2.84551 2.85927 2.92300 3.04726 3.06648 3.08525 3.09842 3.11082 3.11318 3.12098 3.12644 3.13162 3.14180 3.14587 3.16321 3.16730 3.17382 3.19011 3.19796 3.21838 3.26648 3.28308 3.29780 3.30047 3.31653 3.31988 3.34313 3.34901 3.35394 3.50493 3.52252 3.65177 3.66628 3.69412 3.70929 3.72051 3.73437 3.75656 3.79025 3.81134 3.81973 3.84341 3.85285 3.85835 3.86617 3.87817 3.88185 3.90034 3.90394 3.90805 3.91828 3.92062 3.93388 3.94026 3.94640 3.97700 3.98126 4.10301 4.24157 4.25613 4.37231 4.65785 4.71833 4.97184 4.99069 5.00588 5.00713 5.01874 5.03342 5.04432 5.13598 5.19052 5.29970 5.37366 5.38069 5.40420 5.42391 5.43802 5.47298 5.48176 5.57299 5.63705 5.65096 5.65617 5.66039 5.67912 5.69523 5.71235 5.73762 5.75301 6.34212 6.39202 6.42227 6.43621 6.53519 6.58291 6.59278 6.67213 6.71120 14.57677 49.87579 49.88677 49.89450 49.90803 49.91136 49.93175 49.94018 49.96900 49.98168 66.84919 66.86159 66.88234 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.843536 -0.366728 -0.396169 -0.380990 0.311373 0.356047 0.257375 0.507544 0.303720 0.280935 0.425532 0.357934 0.365769 0.280709 0.340496 0.267317 0.396433 0.355601 0.501205 0.508353 0.437487 0.301433 -0.777923 -0.653512 -0.801102 -0.624295 -0.598996 -0.575277 -0.672939 -0.765627 -0.785243 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.843536 -0.366728 -0.396169 -0.380990 -0.466550 -0.016529 -0.071850 -0.008986 0.047482 0.032536 0.079095 0.751475 -0.046323 -0.00000 -6.75140458e-01 1.83230726e-01 5.24498499e-01 9.65051862e+01 1.15092124e+00 9.42469281e+01 -1.35569357e+00 3.48084405e-01 8.83628692e+01 -3.7482 -1.6473 -0.0004 -0.0003 0.0007 3.4531 37.2647 47.6029 56.4528 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 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2632 47.5979 56.4510 71.8826 81.5565 86.7418 93.7458 107.6466 116.9886 121.6705 143.4993 147.1289 164.1774 171.5609 176.4878 186.6665 198.4389 209.5269 225.0658 242.4647 263.8713 284.3541 302.5636 304.3465 328.4799 331.0218 343.0251 361.0002 376.6366 391.0594 408.1982 442.2014 461.2565 470.6196 481.2077 503.3991 516.8954 541.9592 562.1762 569.3881 601.5318 646.4083 663.6363 728.7458 737.3266 756.3619 767.4828 788.4282 811.2818 866.4823 922.3066 947.1318 970.1152 1004.9897 1021.5171 1033.4841 1038.2876 1079.6297 1163.0372 1404.2326 1650.9995 1657.0700 1661.1856 1684.0991 1703.0306 1704.8568 1741.4980 1776.2707 1869.8263 2362.1850 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF17 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1138.0951648261 31 31 31 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) -0.0363402275 0.000000 1.419144 0.000000 1.407050 2.305647 0.000000 1.414582 2.308971 2.301062 0.000000 2.032218 2.598121 3.150181 2.658428 0.000000 2.551749 3.049612 2.556614 3.848869 2.423328 0.000000 3.578598 4.971162 3.699189 3.271833 3.575358 4.247734 0.000000 3.462963 3.628177 2.648454 4.772583 4.336121 2.186638 5.560427 0.000000 5.033153 5.077625 4.164855 5.087406 7.062404 6.495017 6.990464 5.339615 0.000000 3.986163 4.116198 3.871886 5.347314 3.693283 1.568328 5.689491 2.258525 7.391473 0.000000 3.723640 4.077921 2.897821 3.644666 5.734988 5.405434 5.443555 4.688514 1.573881 6.528684 0.000000 2.546865 3.887882 2.674028 2.858425 2.455642 2.711301 1.537802 4.182053 6.551879 4.164940 5.081025 0.000000 3.538584 3.142633 2.866797 4.170983 5.398988 4.633925 6.457828 3.477087 2.483626 5.330674 2.409211 5.537716 0.000000 2.723991 1.865963 2.604879 3.612335 4.279638 3.754585 6.137227 3.138291 3.915068 4.431748 3.434564 5.027636 1.547007 0.000000 3.516857 4.517730 2.768036 3.110990 5.174595 5.109953 3.687197 5.015623 3.563148 6.470829 2.115199 3.785837 4.090472 4.638205 0.000000 2.742671 3.543728 2.580233 1.949478 4.452561 4.948438 3.799604 5.160598 3.685549 6.391162 2.170392 3.772669 3.765246 3.974403 1.531004 0.000000 4.045469 4.892329 2.670105 4.565842 5.546354 4.246241 4.611932 3.300871 3.872105 5.121849 3.038507 4.038271 3.764071 4.443802 2.685948 3.747081 0.000000 4.315868 4.772659 2.979350 4.826647 6.115885 4.881373 5.748285 3.499824 2.543785 5.643918 2.235334 5.102443 2.689715 3.803412 3.026678 3.791571 1.545107 0.000000 3.523374 3.289673 2.674754 4.665105 4.936742 3.367664 6.249798 1.653172 4.072516 3.649079 3.755149 5.019324 1.988960 2.004493 4.760252 4.731462 3.402220 2.854962 0.000000 3.928184 4.258667 2.662935 4.944061 5.325516 3.495020 5.702595 1.668434 4.117090 3.880452 3.665618 4.621017 2.910573 3.357842 4.179562 4.669868 2.061657 1.963135 1.642757 0.000000 3.503978 4.831354 2.728266 3.596117 4.444979 3.976500 2.284190 4.336978 5.378367 5.272294 3.996078 2.253756 5.145817 5.294221 2.329104 3.221750 2.425781 3.721927 4.881379 3.923624 0.000000 4.892025 6.131579 3.909863 4.879339 5.999388 5.336610 3.519093 5.241628 5.396304 6.474969 4.249711 3.787886 5.770060 6.276558 2.576745 3.952295 2.427190 3.714759 5.636742 4.392082 1.561293 0.000000 1.467289 2.384417 2.293611 2.386185 0.962077 1.777762 3.168293 3.553703 6.357648 3.260597 5.025596 1.835563 4.762146 3.812301 4.441232 3.914662 4.596942 5.221162 4.209013 4.430309 3.619295 5.157457 0.000000 3.326891 3.669735 3.009292 4.670289 3.394284 0.984028 4.978636 1.598472 6.590467 0.961266 5.668549 3.468963 4.683506 3.941783 5.538733 5.548915 4.185705 4.772727 3.075658 3.100631 4.361119 5.546225 2.749580 0.000000 4.157638 4.284502 3.219671 4.344752 6.174865 5.538675 6.195741 4.448791 0.962248 6.464346 0.999718 5.655146 1.843909 3.201231 2.985806 3.106815 3.118081 1.876309 3.278497 3.299168 4.590456 4.784855 5.439194 5.648649 0.000000 3.302669 4.700651 3.180156 3.369792 3.403452 3.531479 0.962619 4.739451 6.681309 4.910705 5.192240 0.979448 6.001848 5.703360 3.575054 3.864632 3.931872 5.159309 5.563313 4.914304 1.732033 3.120079 2.802063 4.164828 5.831822 0.000000 3.450698 2.801075 2.954982 4.334959 5.082460 4.182745 6.635489 3.021356 3.453802 4.686695 3.301037 5.535829 0.979928 0.973343 4.756113 4.346022 4.185642 3.300903 1.508191 2.906362 5.474651 6.262630 4.508200 4.167474 2.800320 6.124209 0.000000 3.480900 4.258541 2.953111 2.885715 5.268282 5.440603 4.245180 5.331881 3.126291 6.812442 1.666641 4.295778 3.772637 4.335961 0.974928 0.970600 3.359322 3.300000 4.817068 4.539415 3.204294 3.548150 4.631353 5.918410 2.658776 4.233839 4.504020 0.000000 4.387108 4.979838 2.982756 5.048601 5.975931 4.469292 5.492621 3.050811 3.521227 5.128645 3.057109 4.769277 3.314758 4.170649 3.340200 4.238529 0.980436 0.977744 2.871228 1.486986 3.374238 3.364424 5.035806 4.251656 2.815287 4.788136 3.716201 3.828604 0.000000 3.876648 3.927347 2.867447 5.076562 5.085003 3.124672 6.100990 1.007803 4.641758 3.222625 4.244038 4.839246 2.894517 2.958848 4.908612 5.136464 3.045921 2.855411 1.037908 1.043371 4.601581 5.283040 4.279280 2.606067 3.823093 5.307810 2.540668 5.162630 2.522007 0.000000 3.973467 5.181352 2.957347 4.036337 5.217622 4.570575 3.190104 4.478096 4.750686 5.776053 3.499277 3.190895 4.891353 5.329072 1.914520 3.182606 1.830573 3.080221 4.792978 3.689393 0.990008 0.962427 4.352141 4.828134 4.046701 2.719120 5.356757 2.871693 2.799662 4.527667 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1543,-.4289,-1.0621;-.6539,-1.4822,-1.8709;-.1897,-.0836,-.0977;-1.4221,.6953,-1.8779;-3.039,-1.169,-.8893;-1.6657,-1.8718,.9795;-3.1023,2.1026,.5513;.4391,-2.0689,1.5386;3.5974,1.2212,-1.2384;-1.4923,-3.2173,1.7663;2.0505,1.467,-1.0849;-2.6311,.6476,.7118;2.3489,-.9232,-1.1316;1.1453,-1.8189,-1.509;.453,2.602,-.2885;.0131,1.9892,-1.6208;1.223,1.1252,1.8187;2.4633,.732,.9854;1.6552,-1.9483,.4253;1.615,-.8944,1.6848;-.9987,2.0215,1.4377;-.1409,3.1023,2.1684;-2.3411,-.8501,-.3091;-1.1324,-2.3315,1.667;2.7984,.844,-.8573;-2.6326,1.5201,1.1568;1.9976,-1.8333,-1.039;.7394,2.4879,-1.2135;2.0048,.5336,1.8259;1.4255,-1.8897,1.4357;-.0808,2.3789,1.5365; 0.5113924 0.4741127 0.4161994 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= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99610642162 -1012.99610642 1 1.009874710209e+03 -4.678791003297e+03 1.517861362068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT97.400S Wed Mar 13 09:26:32 2024 -24.64113 -24.63902 -24.63763 -19.18042 -19.15258 -19.14783 -19.14532 -19.13998 -19.13739 -19.13672 -19.13526 -19.12384 -6.85427 -1.19722 -1.15313 -1.15162 -1.08743 -1.04297 -1.04214 -1.03628 -1.02900 -1.02535 -1.01993 -1.01572 -1.00873 -0.59138 -0.58308 -0.57379 -0.56771 -0.55998 -0.55874 -0.55197 -0.54685 -0.54332 -0.53359 -0.52549 -0.49993 -0.49624 -0.45880 -0.44590 -0.43906 -0.43756 -0.42673 -0.41616 -0.41209 -0.40906 -0.40123 -0.39309 -0.38736 -0.38458 -0.38160 -0.36682 -0.36452 -0.35044 -0.34587 -0.34330 -0.33572 -0.33439 -0.33377 -0.33156 -0.32121 -0.02220 0.00189 0.00867 0.02110 0.04184 0.04979 0.06498 0.07440 0.09256 0.09330 0.10058 0.10631 0.11469 0.12724 0.13267 0.13675 0.14207 0.14565 0.15138 0.15776 0.16029 0.16527 0.16636 0.17801 0.18077 0.18816 0.19073 0.19660 0.20250 0.21320 0.21610 0.22356 0.22542 0.22797 0.22951 0.23280 0.23523 0.23843 0.24738 0.25266 0.25996 0.27098 0.27344 0.27615 0.28162 0.28613 0.28992 0.29217 0.29554 0.30562 0.31090 0.31545 0.32029 0.32801 0.33734 0.33979 0.34322 0.35546 0.38285 0.38584 0.39261 0.40435 0.41297 0.43013 0.44019 0.44518 0.45782 0.46149 0.46900 0.48618 0.49256 0.50017 0.50432 0.51107 0.52586 0.52840 0.54007 0.54918 0.55781 0.56325 0.56948 0.57735 0.58204 0.59393 0.60924 0.62071 0.62577 0.62874 0.63936 0.64331 0.65518 0.65638 0.66493 0.68010 0.69978 0.76538 0.94146 0.94353 0.95662 0.96827 0.97074 0.97575 0.98366 0.98992 1.00641 1.00693 1.01090 1.03352 1.03531 1.04096 1.05444 1.05859 1.06265 1.06463 1.07379 1.08393 1.09250 1.09767 1.10905 1.12530 1.12779 1.14189 1.14751 1.15922 1.18763 1.20898 1.22940 1.23905 1.25849 1.26917 1.27487 1.29359 1.30458 1.31183 1.32482 1.33150 1.34044 1.35070 1.35724 1.37828 1.38283 1.39339 1.39670 1.40614 1.42336 1.43106 1.44055 1.44580 1.45248 1.46205 1.46527 1.49206 1.51311 1.51948 1.52879 1.53989 1.55513 1.55651 1.57140 1.58520 1.58800 1.59929 1.61670 1.62484 1.63468 1.65594 1.65882 1.67849 1.70070 1.71627 1.72466 1.73419 1.75543 1.77460 1.78669 1.80712 1.80953 1.83144 1.86967 1.88746 1.92048 2.00006 2.01306 2.01987 2.04019 2.04599 2.05921 2.08081 2.16598 2.17947 2.19485 2.20286 2.21162 2.23006 2.23726 2.29015 2.29623 2.31415 2.31680 2.32535 2.33247 2.36139 2.41473 2.42879 2.46379 2.47029 2.49322 2.52501 2.54422 2.57543 2.64192 2.66775 2.67320 2.70046 2.71373 2.72195 2.72965 2.75953 2.76956 2.79848 2.82965 2.84551 2.85927 2.92300 3.04726 3.06648 3.08525 3.09842 3.11082 3.11318 3.12098 3.12644 3.13162 3.14180 3.14587 3.16321 3.16730 3.17382 3.19011 3.19796 3.21838 3.26648 3.28308 3.29780 3.30047 3.31653 3.31988 3.34313 3.34901 3.35394 3.50493 3.52252 3.65177 3.66628 3.69412 3.70929 3.72051 3.73437 3.75656 3.79025 3.81133 3.81973 3.84341 3.85285 3.85835 3.86617 3.87817 3.88185 3.90034 3.90394 3.90805 3.91828 3.92062 3.93388 3.94026 3.94640 3.97700 3.98126 4.10301 4.24157 4.25613 4.37231 4.65785 4.71833 4.97184 4.99069 5.00588 5.00713 5.01874 5.03342 5.04432 5.13598 5.19052 5.29970 5.37366 5.38069 5.40420 5.42391 5.43802 5.47298 5.48176 5.57299 5.63705 5.65096 5.65617 5.66039 5.67912 5.69523 5.71235 5.73762 5.75301 6.34212 6.39202 6.42227 6.43621 6.53519 6.58291 6.59278 6.67213 6.71120 14.57677 49.87579 49.88677 49.89450 49.90803 49.91136 49.93175 49.94018 49.96900 49.98168 66.84919 66.86159 66.88234 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.843536 -0.366728 -0.396169 -0.380990 0.311373 0.356047 0.257375 0.507544 0.303720 0.280935 0.425532 0.357934 0.365769 0.280709 0.340496 0.267317 0.396433 0.355601 0.501205 0.508352 0.437486 0.301433 -0.777923 -0.653511 -0.801102 -0.624295 -0.598996 -0.575277 -0.672939 -0.765627 -0.785243 -0.00000 -1.7160 0.4657 1.3331 2.2224 -69.0321 -71.0975 -89.3217 8.0621 -3.6322 1.1427 7.4517 5.3863 -12.8379 8.0621 -3.6322 1.1427 -10.3742 -8.2083 -1.7516 -41.9100 14.3567 -37.2840 3.4425 7.5603 44.6311 -1.1888 -1241.5188 -1171.7067 -994.0839 102.3070 -12.2331 45.6745 40.9947 -27.6756 25.6168 -413.6625 -448.7539 -343.2715 -42.4231 -17.2165 28.5033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9961064 RMSD=1.451e-09 Dipole=0.8476737,0.2113208,-0.0357762 Quadrupole=3.1104949,-6.3578394,3.2473445,-4.1057711,-4.0929857,6.9947047 PG=C01 [X(B1F3H18O9)] 0 0.5047767531 -1.4761706561 -0.1552339245 0 -0.4661407465 -2.2223182863 -0.872558038 0 0.0791530518 -0.1393297557 -0.0480446024 0 0.6480142933 -2.0259191089 1.1402587912 0 2.1241332287 -2.3151962351 -1.0516884762 0 1.4777011191 -0.272558982 -2.1840662367 0 3.3807631214 -0.2901063895 1.6134716806 0 -0.2380163786 1.0682746234 -2.3837249053 0 -3.5191855711 0.8118172151 1.8209920826 0 1.3649986823 0.1573151327 -3.6881139589 0 -2.0187964536 0.3418507977 1.8921723372 0 2.7348190267 -0.3039314216 0.2179794518 0 -2.7725377847 -0.154781957 -0.3415528152 0 -2.010850846 -1.218042153 -1.1677129464 0 -0.0491723271 0.6265263477 2.6088368514 0 -0.2912652403 -0.8705162342 2.3985361909 0 -0.210751257 2.4285841247 0.6236933813 0 -1.7283795654 2.1397956096 0.5961119194 0 -1.7424674796 0.6511804356 -1.8399990892 0 -1.0102690025 1.9867526003 -1.2245453454 0 1.81612369 1.3632936288 1.4245353665 0 1.5393453522 2.6306871196 2.2932950369 0 1.7839270833 -1.4332424652 -0.8727778458 0 1.1753954945 0.4417026282 -2.7896666867 0 -2.7252904335 0.70832506 1.2871939737 0 3.0797617309 0.295658673 0.9113942582 0 -2.5980329587 -0.4473105755 -1.2603747521 0 -0.6891366591 -0.0829120815 2.8028170995 0 -1.0273334893 2.6256145245 0.118097883 0 -1.1310105198 1.4457209479 -2.1084737188 0 1.0979470852 1.9301938331 1.8026390373 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5048,-1.4762,-.1552;-.4661,-2.2223,-.8726;.0792,-.1393,-.048;.648,-2.0259,1.1403;2.1241,-2.3152,-1.0517;1.4777,-.2726,-2.1841;3.3808,-.2901,1.6135;-.238,1.0683,-2.3837;-3.5192,.8118,1.821;1.365,.1573,-3.6881;-2.0188,.3419,1.8922;2.7348,-.3039,.218;-2.7725,-.1548,-.3416;-2.0109,-1.218,-1.1677;-.0492,.6265,2.6088;-.2913,-.8705,2.3985;-.2108,2.4286,.6237;-1.7284,2.1398,.5961;-1.7425,.6512,-1.84;-1.0103,1.9868,-1.2245;1.8161,1.3633,1.4245;1.5393,2.6307,2.2933;1.7839,-1.4332,-.8728;1.1754,.4417,-2.7897;-2.7253,.7083,1.2872;3.0798,.2957,.9114;-2.598,-.4473,-1.2604;-.6891,-.0829,2.8028;-1.0273,2.6256,.1181;-1.131,1.4457,-2.1085;1.0979,1.9302,1.8026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF17 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1138.0951648261 31 31 31 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) -0.0363402275 0.000000 1.419144 0.000000 1.407050 2.305647 0.000000 1.414582 2.308971 2.301062 0.000000 2.032218 2.598121 3.150181 2.658428 0.000000 2.551749 3.049612 2.556614 3.848869 2.423328 0.000000 3.578598 4.971162 3.699189 3.271833 3.575358 4.247734 0.000000 3.462963 3.628177 2.648454 4.772583 4.336121 2.186638 5.560427 0.000000 5.033153 5.077625 4.164855 5.087406 7.062404 6.495017 6.990464 5.339615 0.000000 3.986163 4.116198 3.871886 5.347314 3.693283 1.568328 5.689491 2.258525 7.391473 0.000000 3.723640 4.077921 2.897821 3.644666 5.734988 5.405434 5.443555 4.688514 1.573881 6.528684 0.000000 2.546865 3.887882 2.674028 2.858425 2.455642 2.711301 1.537802 4.182053 6.551879 4.164940 5.081025 0.000000 3.538584 3.142633 2.866797 4.170983 5.398988 4.633925 6.457828 3.477087 2.483626 5.330674 2.409211 5.537716 0.000000 2.723991 1.865963 2.604879 3.612335 4.279638 3.754585 6.137227 3.138291 3.915068 4.431748 3.434564 5.027636 1.547007 0.000000 3.516857 4.517730 2.768036 3.110990 5.174595 5.109953 3.687197 5.015623 3.563148 6.470829 2.115199 3.785837 4.090472 4.638205 0.000000 2.742671 3.543728 2.580233 1.949478 4.452561 4.948438 3.799604 5.160598 3.685549 6.391162 2.170392 3.772669 3.765246 3.974403 1.531004 0.000000 4.045469 4.892329 2.670105 4.565842 5.546354 4.246241 4.611932 3.300871 3.872105 5.121849 3.038507 4.038271 3.764071 4.443802 2.685948 3.747081 0.000000 4.315868 4.772659 2.979350 4.826647 6.115885 4.881373 5.748285 3.499824 2.543785 5.643918 2.235334 5.102443 2.689715 3.803412 3.026678 3.791571 1.545107 0.000000 3.523374 3.289673 2.674754 4.665105 4.936742 3.367664 6.249798 1.653172 4.072516 3.649079 3.755149 5.019324 1.988960 2.004493 4.760252 4.731462 3.402220 2.854962 0.000000 3.928184 4.258667 2.662935 4.944061 5.325516 3.495020 5.702595 1.668434 4.117090 3.880452 3.665618 4.621017 2.910573 3.357842 4.179562 4.669868 2.061657 1.963135 1.642757 0.000000 3.503978 4.831354 2.728266 3.596117 4.444979 3.976500 2.284190 4.336978 5.378367 5.272294 3.996078 2.253756 5.145817 5.294221 2.329104 3.221750 2.425781 3.721927 4.881379 3.923624 0.000000 4.892025 6.131579 3.909863 4.879339 5.999388 5.336610 3.519093 5.241628 5.396304 6.474969 4.249711 3.787886 5.770060 6.276558 2.576745 3.952295 2.427190 3.714759 5.636742 4.392082 1.561293 0.000000 1.467289 2.384417 2.293611 2.386185 0.962077 1.777762 3.168293 3.553703 6.357648 3.260597 5.025596 1.835563 4.762146 3.812301 4.441232 3.914662 4.596942 5.221162 4.209013 4.430309 3.619295 5.157457 0.000000 3.326891 3.669735 3.009292 4.670289 3.394284 0.984028 4.978636 1.598472 6.590467 0.961266 5.668549 3.468963 4.683506 3.941783 5.538733 5.548915 4.185705 4.772727 3.075658 3.100631 4.361119 5.546225 2.749580 0.000000 4.157638 4.284502 3.219671 4.344752 6.174865 5.538675 6.195741 4.448791 0.962248 6.464346 0.999718 5.655146 1.843909 3.201231 2.985806 3.106815 3.118081 1.876309 3.278497 3.299168 4.590456 4.784855 5.439194 5.648649 0.000000 3.302669 4.700651 3.180156 3.369792 3.403452 3.531479 0.962619 4.739451 6.681309 4.910705 5.192240 0.979448 6.001848 5.703360 3.575054 3.864632 3.931872 5.159309 5.563313 4.914304 1.732033 3.120079 2.802063 4.164828 5.831822 0.000000 3.450698 2.801075 2.954982 4.334959 5.082460 4.182745 6.635489 3.021356 3.453802 4.686695 3.301037 5.535829 0.979928 0.973343 4.756113 4.346022 4.185642 3.300903 1.508191 2.906362 5.474651 6.262630 4.508200 4.167474 2.800320 6.124209 0.000000 3.480900 4.258541 2.953111 2.885715 5.268282 5.440603 4.245180 5.331881 3.126291 6.812442 1.666641 4.295778 3.772637 4.335961 0.974928 0.970600 3.359322 3.300000 4.817068 4.539415 3.204294 3.548150 4.631353 5.918410 2.658776 4.233839 4.504020 0.000000 4.387108 4.979838 2.982756 5.048601 5.975931 4.469292 5.492621 3.050811 3.521227 5.128645 3.057109 4.769277 3.314758 4.170649 3.340200 4.238529 0.980436 0.977744 2.871228 1.486986 3.374238 3.364424 5.035806 4.251656 2.815287 4.788136 3.716201 3.828604 0.000000 3.876648 3.927347 2.867447 5.076562 5.085003 3.124672 6.100990 1.007803 4.641758 3.222625 4.244038 4.839246 2.894517 2.958848 4.908612 5.136464 3.045921 2.855411 1.037908 1.043371 4.601581 5.283040 4.279280 2.606067 3.823093 5.307810 2.540668 5.162630 2.522007 0.000000 3.973467 5.181352 2.957347 4.036337 5.217622 4.570575 3.190104 4.478096 4.750686 5.776053 3.499277 3.190895 4.891353 5.329072 1.914520 3.182606 1.830573 3.080221 4.792978 3.689393 0.990008 0.962427 4.352141 4.828134 4.046701 2.719120 5.356757 2.871693 2.799662 4.527667 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1543,-.4289,-1.0621;-.6539,-1.4822,-1.8709;-.1897,-.0836,-.0977;-1.4221,.6953,-1.8779;-3.039,-1.169,-.8893;-1.6657,-1.8718,.9795;-3.1023,2.1026,.5513;.4391,-2.0689,1.5386;3.5974,1.2212,-1.2384;-1.4923,-3.2173,1.7663;2.0505,1.467,-1.0849;-2.6311,.6476,.7118;2.3489,-.9232,-1.1316;1.1453,-1.8189,-1.509;.453,2.602,-.2885;.0131,1.9892,-1.6208;1.223,1.1252,1.8187;2.4633,.732,.9854;1.6552,-1.9483,.4253;1.615,-.8944,1.6848;-.9987,2.0215,1.4377;-.1409,3.1023,2.1684;-2.3411,-.8501,-.3091;-1.1324,-2.3315,1.667;2.7984,.844,-.8573;-2.6326,1.5201,1.1568;1.9976,-1.8333,-1.039;.7394,2.4879,-1.2135;2.0048,.5336,1.8259;1.4255,-1.8897,1.4357;-.0808,2.3789,1.5365; 0.5113924 0.4741127 0.4161994 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= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99610642162 -1012.99610642 1 1.009874710209e+03 -4.678791003297e+03 1.517861362068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT6985.500S Wed Mar 13 09:43:11 2024 -24.64113 -24.63902 -24.63763 -19.18042 -19.15258 -19.14783 -19.14532 -19.13998 -19.13739 -19.13672 -19.13526 -19.12384 -6.85427 -1.19722 -1.15313 -1.15162 -1.08743 -1.04297 -1.04214 -1.03628 -1.02900 -1.02535 -1.01993 -1.01572 -1.00873 -0.59138 -0.58308 -0.57379 -0.56771 -0.55998 -0.55874 -0.55197 -0.54685 -0.54332 -0.53359 -0.52549 -0.49993 -0.49624 -0.45880 -0.44590 -0.43906 -0.43756 -0.42673 -0.41616 -0.41209 -0.40906 -0.40123 -0.39309 -0.38736 -0.38458 -0.38160 -0.36682 -0.36452 -0.35044 -0.34587 -0.34330 -0.33572 -0.33439 -0.33377 -0.33156 -0.32121 -0.02220 0.00189 0.00867 0.02110 0.04184 0.04979 0.06498 0.07440 0.09256 0.09330 0.10058 0.10631 0.11469 0.12724 0.13267 0.13675 0.14207 0.14565 0.15138 0.15776 0.16029 0.16527 0.16636 0.17801 0.18077 0.18816 0.19073 0.19660 0.20250 0.21320 0.21610 0.22356 0.22542 0.22797 0.22951 0.23280 0.23523 0.23843 0.24738 0.25266 0.25996 0.27098 0.27344 0.27615 0.28162 0.28613 0.28992 0.29217 0.29554 0.30562 0.31090 0.31545 0.32029 0.32801 0.33734 0.33979 0.34322 0.35546 0.38285 0.38584 0.39261 0.40435 0.41297 0.43013 0.44019 0.44518 0.45782 0.46149 0.46900 0.48618 0.49256 0.50017 0.50432 0.51107 0.52586 0.52840 0.54007 0.54918 0.55781 0.56325 0.56948 0.57735 0.58204 0.59393 0.60924 0.62071 0.62577 0.62874 0.63936 0.64331 0.65518 0.65638 0.66493 0.68010 0.69978 0.76538 0.94146 0.94353 0.95662 0.96827 0.97074 0.97575 0.98366 0.98992 1.00641 1.00693 1.01090 1.03352 1.03531 1.04096 1.05444 1.05859 1.06265 1.06463 1.07379 1.08393 1.09250 1.09767 1.10905 1.12530 1.12779 1.14189 1.14751 1.15922 1.18763 1.20898 1.22940 1.23905 1.25849 1.26917 1.27487 1.29359 1.30458 1.31183 1.32482 1.33150 1.34044 1.35070 1.35724 1.37828 1.38283 1.39339 1.39670 1.40614 1.42336 1.43106 1.44055 1.44580 1.45248 1.46205 1.46527 1.49206 1.51311 1.51948 1.52879 1.53989 1.55513 1.55651 1.57140 1.58520 1.58800 1.59929 1.61670 1.62484 1.63468 1.65594 1.65882 1.67849 1.70070 1.71627 1.72466 1.73419 1.75543 1.77460 1.78669 1.80712 1.80953 1.83144 1.86967 1.88746 1.92048 2.00006 2.01306 2.01987 2.04019 2.04599 2.05921 2.08081 2.16598 2.17947 2.19485 2.20286 2.21162 2.23006 2.23726 2.29015 2.29623 2.31415 2.31680 2.32535 2.33247 2.36139 2.41473 2.42879 2.46379 2.47029 2.49322 2.52501 2.54422 2.57543 2.64192 2.66775 2.67320 2.70046 2.71373 2.72195 2.72965 2.75953 2.76956 2.79848 2.82965 2.84551 2.85927 2.92300 3.04726 3.06648 3.08525 3.09842 3.11082 3.11318 3.12098 3.12644 3.13162 3.14180 3.14587 3.16321 3.16730 3.17382 3.19011 3.19796 3.21838 3.26648 3.28308 3.29780 3.30047 3.31653 3.31988 3.34313 3.34901 3.35394 3.50493 3.52252 3.65177 3.66628 3.69412 3.70929 3.72051 3.73437 3.75656 3.79025 3.81133 3.81973 3.84341 3.85285 3.85835 3.86617 3.87817 3.88185 3.90034 3.90394 3.90805 3.91828 3.92062 3.93388 3.94026 3.94640 3.97700 3.98126 4.10301 4.24157 4.25613 4.37231 4.65785 4.71833 4.97184 4.99069 5.00588 5.00713 5.01874 5.03342 5.04432 5.13598 5.19052 5.29970 5.37366 5.38069 5.40420 5.42391 5.43802 5.47298 5.48176 5.57299 5.63705 5.65096 5.65617 5.66039 5.67912 5.69523 5.71235 5.73762 5.75301 6.34212 6.39202 6.42227 6.43621 6.53519 6.58291 6.59278 6.67213 6.71120 14.57677 49.87579 49.88677 49.89450 49.90803 49.91136 49.93175 49.94018 49.96900 49.98168 66.84919 66.86159 66.88234 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.843536 -0.366728 -0.396169 -0.380990 0.311373 0.356047 0.257375 0.507544 0.303720 0.280935 0.425532 0.357934 0.365769 0.280709 0.340496 0.267317 0.396433 0.355601 0.501205 0.508352 0.437486 0.301433 -0.777923 -0.653511 -0.801102 -0.624295 -0.598996 -0.575277 -0.672939 -0.765627 -0.785243 -0.00000 -1.7160 0.4657 1.3331 2.2224 -69.0321 -71.0975 -89.3217 8.0621 -3.6322 1.1427 7.4517 5.3863 -12.8379 8.0621 -3.6322 1.1427 -10.3742 -8.2083 -1.7516 -41.9100 14.3567 -37.2840 3.4425 7.5603 44.6311 -1.1888 -1241.5188 -1171.7067 -994.0839 102.3070 -12.2331 45.6745 40.9947 -27.6756 25.6168 -413.6625 -448.7539 -343.2715 -42.4231 -17.2165 28.5033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9961064 RMSD=1.451e-09 Dipole=0.8476737,0.2113208,-0.0357762 Quadrupole=3.1104949,-6.3578394,3.2473445,-4.1057711,-4.0929857,6.9947047 PG=C01 [X(B1F3H18O9)] 0 0.5047767531 -1.4761706561 -0.1552339245 0 -0.4661407465 -2.2223182863 -0.872558038 0 0.0791530518 -0.1393297557 -0.0480446024 0 0.6480142933 -2.0259191089 1.1402587912 0 2.1241332287 -2.3151962351 -1.0516884762 0 1.4777011191 -0.272558982 -2.1840662367 0 3.3807631214 -0.2901063895 1.6134716806 0 -0.2380163786 1.0682746234 -2.3837249053 0 -3.5191855711 0.8118172151 1.8209920826 0 1.3649986823 0.1573151327 -3.6881139589 0 -2.0187964536 0.3418507977 1.8921723372 0 2.7348190267 -0.3039314216 0.2179794518 0 -2.7725377847 -0.154781957 -0.3415528152 0 -2.010850846 -1.218042153 -1.1677129464 0 -0.0491723271 0.6265263477 2.6088368514 0 -0.2912652403 -0.8705162342 2.3985361909 0 -0.210751257 2.4285841247 0.6236933813 0 -1.7283795654 2.1397956096 0.5961119194 0 -1.7424674796 0.6511804356 -1.8399990892 0 -1.0102690025 1.9867526003 -1.2245453454 0 1.81612369 1.3632936288 1.4245353665 0 1.5393453522 2.6306871196 2.2932950369 0 1.7839270833 -1.4332424652 -0.8727778458 0 1.1753954945 0.4417026282 -2.7896666867 0 -2.7252904335 0.70832506 1.2871939737 0 3.0797617309 0.295658673 0.9113942582 0 -2.5980329587 -0.4473105755 -1.2603747521 0 -0.6891366591 -0.0829120815 2.8028170995 0 -1.0273334893 2.6256145245 0.118097883 0 -1.1310105198 1.4457209479 -2.1084737188 0 1.0979470852 1.9301938331 1.8026390373 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5048,-1.4762,-.1552;-.4661,-2.2223,-.8726;.0792,-.1393,-.048;.648,-2.0259,1.1403;2.1241,-2.3152,-1.0517;1.4777,-.2726,-2.1841;3.3808,-.2901,1.6135;-.238,1.0683,-2.3837;-3.5192,.8118,1.821;1.365,.1573,-3.6881;-2.0188,.3419,1.8922;2.7348,-.3039,.218;-2.7725,-.1548,-.3416;-2.0109,-1.218,-1.1677;-.0492,.6265,2.6088;-.2913,-.8705,2.3985;-.2108,2.4286,.6237;-1.7284,2.1398,.5961;-1.7425,.6512,-1.84;-1.0103,1.9868,-1.2245;1.8161,1.3633,1.4245;1.5393,2.6307,2.2933;1.7839,-1.4332,-.8728;1.1754,.4417,-2.7897;-2.7253,.7083,1.2872;3.0798,.2957,.9114;-2.598,-.4473,-1.2604;-.6891,-.0829,2.8028;-1.0273,2.6256,.1181;-1.131,1.4457,-2.1085;1.0979,1.9302,1.8026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF17 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1138.0951648261 31 31 31 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) -0.0363402275 0.000000 1.419144 0.000000 1.407050 2.305647 0.000000 1.414582 2.308971 2.301062 0.000000 2.032218 2.598121 3.150181 2.658428 0.000000 2.551749 3.049612 2.556614 3.848869 2.423328 0.000000 3.578598 4.971162 3.699189 3.271833 3.575358 4.247734 0.000000 3.462963 3.628177 2.648454 4.772583 4.336121 2.186638 5.560427 0.000000 5.033153 5.077625 4.164855 5.087406 7.062404 6.495017 6.990464 5.339615 0.000000 3.986163 4.116198 3.871886 5.347314 3.693283 1.568328 5.689491 2.258525 7.391473 0.000000 3.723640 4.077921 2.897821 3.644666 5.734988 5.405434 5.443555 4.688514 1.573881 6.528684 0.000000 2.546865 3.887882 2.674028 2.858425 2.455642 2.711301 1.537802 4.182053 6.551879 4.164940 5.081025 0.000000 3.538584 3.142633 2.866797 4.170983 5.398988 4.633925 6.457828 3.477087 2.483626 5.330674 2.409211 5.537716 0.000000 2.723991 1.865963 2.604879 3.612335 4.279638 3.754585 6.137227 3.138291 3.915068 4.431748 3.434564 5.027636 1.547007 0.000000 3.516857 4.517730 2.768036 3.110990 5.174595 5.109953 3.687197 5.015623 3.563148 6.470829 2.115199 3.785837 4.090472 4.638205 0.000000 2.742671 3.543728 2.580233 1.949478 4.452561 4.948438 3.799604 5.160598 3.685549 6.391162 2.170392 3.772669 3.765246 3.974403 1.531004 0.000000 4.045469 4.892329 2.670105 4.565842 5.546354 4.246241 4.611932 3.300871 3.872105 5.121849 3.038507 4.038271 3.764071 4.443802 2.685948 3.747081 0.000000 4.315868 4.772659 2.979350 4.826647 6.115885 4.881373 5.748285 3.499824 2.543785 5.643918 2.235334 5.102443 2.689715 3.803412 3.026678 3.791571 1.545107 0.000000 3.523374 3.289673 2.674754 4.665105 4.936742 3.367664 6.249798 1.653172 4.072516 3.649079 3.755149 5.019324 1.988960 2.004493 4.760252 4.731462 3.402220 2.854962 0.000000 3.928184 4.258667 2.662935 4.944061 5.325516 3.495020 5.702595 1.668434 4.117090 3.880452 3.665618 4.621017 2.910573 3.357842 4.179562 4.669868 2.061657 1.963135 1.642757 0.000000 3.503978 4.831354 2.728266 3.596117 4.444979 3.976500 2.284190 4.336978 5.378367 5.272294 3.996078 2.253756 5.145817 5.294221 2.329104 3.221750 2.425781 3.721927 4.881379 3.923624 0.000000 4.892025 6.131579 3.909863 4.879339 5.999388 5.336610 3.519093 5.241628 5.396304 6.474969 4.249711 3.787886 5.770060 6.276558 2.576745 3.952295 2.427190 3.714759 5.636742 4.392082 1.561293 0.000000 1.467289 2.384417 2.293611 2.386185 0.962077 1.777762 3.168293 3.553703 6.357648 3.260597 5.025596 1.835563 4.762146 3.812301 4.441232 3.914662 4.596942 5.221162 4.209013 4.430309 3.619295 5.157457 0.000000 3.326891 3.669735 3.009292 4.670289 3.394284 0.984028 4.978636 1.598472 6.590467 0.961266 5.668549 3.468963 4.683506 3.941783 5.538733 5.548915 4.185705 4.772727 3.075658 3.100631 4.361119 5.546225 2.749580 0.000000 4.157638 4.284502 3.219671 4.344752 6.174865 5.538675 6.195741 4.448791 0.962248 6.464346 0.999718 5.655146 1.843909 3.201231 2.985806 3.106815 3.118081 1.876309 3.278497 3.299168 4.590456 4.784855 5.439194 5.648649 0.000000 3.302669 4.700651 3.180156 3.369792 3.403452 3.531479 0.962619 4.739451 6.681309 4.910705 5.192240 0.979448 6.001848 5.703360 3.575054 3.864632 3.931872 5.159309 5.563313 4.914304 1.732033 3.120079 2.802063 4.164828 5.831822 0.000000 3.450698 2.801075 2.954982 4.334959 5.082460 4.182745 6.635489 3.021356 3.453802 4.686695 3.301037 5.535829 0.979928 0.973343 4.756113 4.346022 4.185642 3.300903 1.508191 2.906362 5.474651 6.262630 4.508200 4.167474 2.800320 6.124209 0.000000 3.480900 4.258541 2.953111 2.885715 5.268282 5.440603 4.245180 5.331881 3.126291 6.812442 1.666641 4.295778 3.772637 4.335961 0.974928 0.970600 3.359322 3.300000 4.817068 4.539415 3.204294 3.548150 4.631353 5.918410 2.658776 4.233839 4.504020 0.000000 4.387108 4.979838 2.982756 5.048601 5.975931 4.469292 5.492621 3.050811 3.521227 5.128645 3.057109 4.769277 3.314758 4.170649 3.340200 4.238529 0.980436 0.977744 2.871228 1.486986 3.374238 3.364424 5.035806 4.251656 2.815287 4.788136 3.716201 3.828604 0.000000 3.876648 3.927347 2.867447 5.076562 5.085003 3.124672 6.100990 1.007803 4.641758 3.222625 4.244038 4.839246 2.894517 2.958848 4.908612 5.136464 3.045921 2.855411 1.037908 1.043371 4.601581 5.283040 4.279280 2.606067 3.823093 5.307810 2.540668 5.162630 2.522007 0.000000 3.973467 5.181352 2.957347 4.036337 5.217622 4.570575 3.190104 4.478096 4.750686 5.776053 3.499277 3.190895 4.891353 5.329072 1.914520 3.182606 1.830573 3.080221 4.792978 3.689393 0.990008 0.962427 4.352141 4.828134 4.046701 2.719120 5.356757 2.871693 2.799662 4.527667 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1543,-.4289,-1.0621;-.6539,-1.4822,-1.8709;-.1897,-.0836,-.0977;-1.4221,.6953,-1.8779;-3.039,-1.169,-.8893;-1.6657,-1.8718,.9795;-3.1023,2.1026,.5513;.4391,-2.0689,1.5386;3.5974,1.2212,-1.2384;-1.4923,-3.2173,1.7663;2.0505,1.467,-1.0849;-2.6311,.6476,.7118;2.3489,-.9232,-1.1316;1.1453,-1.8189,-1.509;.453,2.602,-.2885;.0131,1.9892,-1.6208;1.223,1.1252,1.8187;2.4633,.732,.9854;1.6552,-1.9483,.4253;1.615,-.8944,1.6848;-.9987,2.0215,1.4377;-.1409,3.1023,2.1684;-2.3411,-.8501,-.3091;-1.1324,-2.3315,1.667;2.7984,.844,-.8573;-2.6326,1.5201,1.1568;1.9976,-1.8333,-1.039;.7394,2.4879,-1.2135;2.0048,.5336,1.8259;1.4255,-1.8897,1.4357;-.0808,2.3789,1.5365; 0.5113924 0.4741127 0.4161994 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= 669 RedAO= T EigKep= 2.65D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00339882669 -1013.04546011913 -0.042061292433 -1013.04566262359 -0.000202504459 -1013.04597123539 -0.000308611805 -1013.04598672131 -0.000015485920 -1013.04598817242 -0.000001451112 -1013.04598829739 -0.000000124966 -1013.04598831402 -0.000000016631 -1013.04598831408 -0.000000000064 -1013.04598831 9 1.009730296452e+03 -4.679057473575e+03 1.518222364211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3208.300S Wed Mar 13 09:49:55 2024 -24.63740 -24.63506 -24.63266 -19.17949 -19.15129 -19.14625 -19.14359 -19.13840 -19.13569 -19.13519 -19.13334 -19.12246 -6.84183 -1.19091 -1.14762 -1.14630 -1.08555 -1.04057 -1.03958 -1.03382 -1.02658 -1.02274 -1.01786 -1.01162 -1.00613 -0.58943 -0.57800 -0.57210 -0.56450 -0.55745 -0.55619 -0.54907 -0.54427 -0.54173 -0.53091 -0.52065 -0.49496 -0.49112 -0.45750 -0.44480 -0.43740 -0.43475 -0.42453 -0.41486 -0.41123 -0.40691 -0.39994 -0.39139 -0.38538 -0.38122 -0.37989 -0.36394 -0.36179 -0.34976 -0.34485 -0.34216 -0.33551 -0.33445 -0.33266 -0.32931 -0.32036 -0.02134 0.00186 0.00879 0.02039 0.04104 0.04933 0.06257 0.07247 0.09173 0.09242 0.09941 0.10551 0.11404 0.12626 0.13102 0.13474 0.13872 0.14438 0.15031 0.15646 0.15893 0.16347 0.16454 0.17526 0.17790 0.18389 0.18757 0.19152 0.19435 0.21036 0.21151 0.21981 0.22209 0.22257 0.22610 0.22873 0.23101 0.23457 0.24175 0.24638 0.25499 0.26352 0.26809 0.27215 0.27704 0.27992 0.28140 0.28857 0.29256 0.29705 0.30370 0.30739 0.31022 0.32078 0.32560 0.33073 0.33377 0.34986 0.36537 0.37096 0.38238 0.38777 0.39701 0.41007 0.41685 0.42195 0.42609 0.43847 0.44573 0.44952 0.45341 0.46788 0.47382 0.47995 0.49129 0.49700 0.49920 0.50783 0.51330 0.51895 0.52054 0.52444 0.53032 0.53837 0.54973 0.55744 0.56359 0.57184 0.57986 0.58563 0.59280 0.59969 0.60088 0.60779 0.61314 0.61941 0.63162 0.63614 0.64948 0.66247 0.66661 0.67407 0.68418 0.68595 0.70222 0.71704 0.73235 0.73966 0.74963 0.76280 0.76807 0.78008 0.78821 0.79735 0.80799 0.81031 0.82603 0.84113 0.84908 0.85552 0.86541 0.87321 0.88142 0.88669 0.88920 0.90614 0.92061 0.92491 0.93546 0.93976 0.94321 0.95145 0.95788 0.95959 0.97402 0.97825 0.98207 0.98951 0.99391 1.00003 1.00432 1.01878 1.02611 1.02915 1.03291 1.03734 1.04910 1.05249 1.05392 1.05794 1.07152 1.08258 1.08608 1.09122 1.09614 1.10666 1.10985 1.11363 1.12392 1.12601 1.13454 1.14732 1.15127 1.15502 1.16210 1.17004 1.17856 1.19036 1.19344 1.19534 1.21756 1.23476 1.24074 1.24638 1.25640 1.26715 1.27207 1.27637 1.28303 1.29701 1.30021 1.30368 1.31409 1.32891 1.33397 1.34412 1.34664 1.35202 1.35465 1.36212 1.37102 1.37766 1.39740 1.40566 1.41198 1.42443 1.42773 1.43641 1.44265 1.44516 1.45386 1.46261 1.48376 1.49836 1.50841 1.51795 1.52596 1.53339 1.54044 1.54800 1.55204 1.56030 1.56823 1.57349 1.59911 1.60530 1.60705 1.61951 1.63437 1.63931 1.64666 1.67122 1.68150 1.68919 1.70924 1.72086 1.72598 1.73867 1.74763 1.75940 1.77113 1.77771 1.79486 1.80393 1.83675 1.84719 1.86045 1.87058 1.88476 1.89467 1.92836 1.93035 1.94539 1.96480 2.00217 2.01390 2.02774 2.04576 2.05081 2.08208 2.08786 2.10572 2.13234 2.14133 2.15176 2.19051 2.21482 2.23836 2.24700 2.25233 2.27465 2.28176 2.29935 2.32194 2.33529 2.35500 2.38288 2.41599 2.53685 2.58859 2.61101 2.67498 2.71993 2.73394 2.74370 2.74678 2.75640 2.75959 2.77676 2.79692 2.81372 2.82303 2.83886 2.84796 2.87019 2.90258 2.94223 2.96033 2.97967 2.98438 3.00020 3.02977 3.04390 3.07357 3.11277 3.14804 3.15089 3.16418 3.20386 3.23708 3.24734 3.25091 3.25765 3.27420 3.28460 3.30340 3.31208 3.32331 3.33179 3.35230 3.36620 3.38595 3.39056 3.40154 3.40718 3.42155 3.42405 3.43569 3.44290 3.46225 3.46843 3.47476 3.48164 3.48853 3.50353 3.51569 3.52553 3.53028 3.54059 3.54913 3.55463 3.56558 3.57648 3.60114 3.60933 3.61726 3.63401 3.66615 3.68528 3.75895 3.80377 3.82229 3.83279 3.85663 3.87284 3.89167 3.91018 3.93319 3.96268 3.99718 4.01819 4.03509 4.04151 4.05707 4.08490 4.11369 4.12883 4.14607 4.16591 4.16779 4.17032 4.19695 4.21130 4.22753 4.24694 4.26079 4.28302 4.30054 4.31843 4.32347 4.34396 4.34628 4.36606 4.36710 4.37540 4.38953 4.41499 4.62136 4.63697 4.64145 4.64657 4.65254 4.68195 4.70124 4.70215 4.71140 4.72522 4.72757 4.73388 4.74913 4.76107 4.77467 4.78777 4.81951 4.83085 4.84106 4.84348 4.85426 4.87193 4.89124 4.89623 4.90542 4.91053 4.93114 4.94614 4.96315 4.96860 5.00298 5.03192 5.04245 5.05135 5.07475 5.07912 5.08946 5.10116 5.11854 5.13638 5.15272 5.16342 5.16600 5.17922 5.18067 5.18902 5.19968 5.21386 5.23661 5.25016 5.25861 5.26945 5.27692 5.28249 5.29108 5.30434 5.31767 5.32431 5.33157 5.35517 5.36205 5.36954 5.38193 5.38606 5.39247 5.40546 5.41299 5.41433 5.42562 5.44044 5.44765 5.45561 5.46582 5.47869 5.48404 5.49721 5.50702 5.52466 5.53626 5.55071 5.56285 5.56557 5.56823 5.58131 5.58342 5.59548 5.59963 5.61076 5.61200 5.61847 5.63421 5.64696 5.69506 5.69921 5.72001 5.72470 5.74419 5.74794 5.76372 5.78377 5.80241 5.82564 5.84212 5.86121 5.88341 5.91297 5.92190 5.94282 5.95984 6.16579 6.47238 6.50668 6.56673 6.58213 6.64887 6.65753 6.66458 6.66552 6.67103 6.67936 6.71369 6.71963 6.73364 6.74647 6.76660 6.80790 6.82300 6.88077 6.88734 6.92130 6.95323 6.95784 6.97857 6.98159 6.98951 7.00230 7.02003 7.02772 7.03468 7.05136 7.06695 7.07390 7.08815 7.10052 7.12434 7.15440 7.15781 7.17771 7.18574 7.26553 7.37123 7.39197 7.40341 7.46461 7.51126 7.68306 8.06092 8.10166 14.36109 14.36320 14.37539 14.38443 14.38782 14.39478 14.40164 14.40508 14.41024 14.41800 14.41862 14.42260 14.43025 14.43407 14.44372 14.44513 14.44849 14.45848 14.46601 14.47433 14.47862 14.48412 14.49426 14.49912 14.50355 14.52884 14.60752 14.65255 14.65993 14.66482 14.66896 14.68289 14.68539 14.69959 14.71223 14.83803 14.87195 14.98796 15.04256 15.05104 15.05990 15.06006 15.06644 15.07651 15.09593 16.06931 19.36834 19.37159 19.38656 19.40483 19.40811 19.42327 19.44890 19.47455 19.50046 19.50488 19.51645 19.55117 19.61714 19.65081 19.71849 50.00671 50.01403 50.02415 50.02831 50.03635 50.06657 50.07984 50.09550 50.17764 67.00511 67.09742 67.10505 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.208098 -0.515773 -0.240320 -0.461266 0.252113 0.413727 0.233469 0.570812 0.265800 0.239771 0.484947 0.406089 0.368152 0.272569 0.344325 0.256163 0.418484 0.360200 0.590377 0.613948 0.488912 0.269420 -0.995288 -0.683774 -0.779557 -0.663572 -0.665700 -0.617877 -0.778114 -0.891321 -0.764814 -0.00000 -1.4668 0.3988 1.4939 2.1313 -68.5964 -70.5928 -88.1152 7.6044 -3.4714 0.9840 7.1717 5.1754 -12.3471 7.6044 -3.4714 0.9840 -8.1943 -8.2084 -0.4237 -39.4183 13.3445 -35.8126 3.4780 7.2823 43.3872 -1.5913 -1240.7223 -1165.6678 -985.2968 96.9084 -11.4708 42.9350 38.5239 -25.1186 24.0411 -411.1909 -443.0495 -339.2644 -40.7232 -17.6969 27.4852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0459883 RMSD=8.958e-09 Dipole=0.7788879,0.3019517,-0.0726531 Quadrupole=3.0090571,-6.1617616,3.1527045,-3.9679713,-3.865645,6.6138667 PG=C01 [X(B1F3H18O9)] 0 0.5047767531 -1.4761706561 -0.1552339245 0 -0.4661407465 -2.2223182863 -0.872558038 0 0.0791530518 -0.1393297557 -0.0480446024 0 0.6480142933 -2.0259191089 1.1402587912 0 2.1241332287 -2.3151962351 -1.0516884762 0 1.4777011191 -0.272558982 -2.1840662367 0 3.3807631214 -0.2901063895 1.6134716806 0 -0.2380163786 1.0682746234 -2.3837249053 0 -3.5191855711 0.8118172151 1.8209920826 0 1.3649986823 0.1573151327 -3.6881139589 0 -2.0187964536 0.3418507977 1.8921723372 0 2.7348190267 -0.3039314216 0.2179794518 0 -2.7725377847 -0.154781957 -0.3415528152 0 -2.010850846 -1.218042153 -1.1677129464 0 -0.0491723271 0.6265263477 2.6088368514 0 -0.2912652403 -0.8705162342 2.3985361909 0 -0.210751257 2.4285841247 0.6236933813 0 -1.7283795654 2.1397956096 0.5961119194 0 -1.7424674796 0.6511804356 -1.8399990892 0 -1.0102690025 1.9867526003 -1.2245453454 0 1.81612369 1.3632936288 1.4245353665 0 1.5393453522 2.6306871196 2.2932950369 0 1.7839270833 -1.4332424652 -0.8727778458 0 1.1753954945 0.4417026282 -2.7896666867 0 -2.7252904335 0.70832506 1.2871939737 0 3.0797617309 0.295658673 0.9113942582 0 -2.5980329587 -0.4473105755 -1.2603747521 0 -0.6891366591 -0.0829120815 2.8028170995 0 -1.0273334893 2.6256145245 0.118097883 0 -1.1310105198 1.4457209479 -2.1084737188 0 1.0979470852 1.9301938331 1.8026390373