Gaussian 16 GINC-DEPAZ13 LAMSABHI Optimization 8h2O-BF3/ CONF19 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5395,-1.3977,.549;2.274,-2.4339,1.125;2.2679,-.1909,.6066;1.2217,-1.7172,-.7848;.2692,-1.2056,1.3195;.0424,-.2483,1.5988;-.573,-1.6023,.8812;2.2099,1.1209,-.7446;-1.6054,1.084,-1.8741;-1.9096,-2.0273,.2825;-2.4273,-1.1954,.4382;-.5066,1.124,2.0215;-.3517,1.8352,1.3424;-1.8035,-2.091,-.676;-.164,1.4557,2.8611;1.8464,1.7702,-1.3691;2.603,2.1693,-1.8164;-2.2729,1.6667,-1.439;-2.813,2.0425,-2.1446;-.2607,2.9337,.0561;.5235,2.6441,-.4515;-1.0201,2.6348,-.484;-.2089,.1823,-2.4348;-.021,-.6161,-1.9191;.5269,.7808,-2.1932;-3.0375,.3654,.881;-2.8827,.855,.0454;-2.3036,.6518,1.4541; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084392/Gau-19882.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084392/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF19 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 16 18 18 18 20 20 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 23 11 14 26 13 15 20 17 21 25 19 22 27 21 22 24 25 27 28 1.3946 1.4108 1.4079 1.4981 1.8841 1.0227 1.0289 1.5373 1.525 0.9715 0.9871 1.7543 0.9921 0.9665 1.7334 0.9955 0.9656 1.694 0.9653 1.8319 1.8436 0.9648 1.849 1.7984 0.978 0.9786 0.9689 0.9787 0.9807 0.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 3 7 7 11 6 6 13 8 8 8 17 17 21 9 9 9 19 19 22 13 13 21 9 9 24 11 11 27 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 8 6 7 7 16 11 14 14 13 15 15 17 21 25 21 25 25 19 22 27 22 27 27 21 22 22 24 25 25 27 28 28 110.2907 109.9751 109.2342 110.4473 107.8842 108.9625 123.396 116.6481 115.1851 107.2039 159.6999 99.3213 108.1495 105.5573 113.2413 114.7761 107.0114 106.3169 105.4862 101.3349 126.9302 125.1543 87.8811 106.6218 94.5045 109.0719 123.5788 126.1332 92.2803 104.1926 100.3298 104.1992 114.0657 101.8465 103.1043 100.1518 98.6127 103.6241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 18 10 12 16 18 16 18 5 5 18 10 12 16 18 16 18 6 7 9 11 13 21 22 25 27 6 7 9 11 13 21 22 25 27 12 10 23 26 20 20 20 23 26 12 10 23 26 20 20 20 23 26 8 4 5 3 3 5 1 1 1 8 4 5 3 3 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 185.8976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.2501 173.9049 169.2327 181.3097 169.8333 166.108 169.2931 169.352 174.3646 186.1882 189.3407 185.0008 171.7382 185.1759 180.2663 173.6137 177.824 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 3 7 7 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 21 21 9 9 19 19 27 27 19 19 22 22 27 27 9 9 19 19 22 22 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 5 5 5 5 5 5 8 10 10 10 10 12 12 12 12 16 16 16 26 26 26 26 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 16 11 14 11 14 13 15 13 15 17 21 25 27 28 27 28 21 22 21 22 13 22 13 22 13 22 9 24 9 24 9 24 13 21 13 21 13 21 24 25 24 25 24 25 11 28 11 28 11 28 144.6677 22.8949 -96.099 130.8261 -102.1848 10.9238 137.9129 -109.0115 17.9776 55.5136 -131.3207 -22.3286 -1.0753 107.9168 38.8614 -87.088 -91.3208 142.7298 177.1814 40.2319 -50.7083 92.9838 -11.7854 -16.9039 -121.6731 -28.9668 77.8519 101.1729 -152.0083 -12.4011 -114.7025 -138.4693 119.2293 88.0688 -14.2326 114.9782 -1.0178 -126.2486 117.7554 9.8751 -106.121 -89.2585 15.8996 158.686 -96.156 19.8238 124.9818 -142.0037 109.6636 92.5604 -15.7722 0.8973 -107.4353 -16.8389 82.8945 112.2943 -147.9723 -111.537 -11.8036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 952.8285387169 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 7 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00230 0.00232 0.00352 0.00457 0.00533 0.00583 0.00704 0.00796 0.00955 0.01253 0.01443 0.01796 0.01956 0.02650 0.02834 0.03136 0.03445 0.03512 0.03672 0.03910 0.04116 0.04192 0.04474 0.04732 0.04834 0.05327 0.05433 0.05683 0.05696 0.06007 0.06123 0.06352 0.06408 0.06634 0.06807 0.06929 0.07487 0.07636 0.07750 0.07922 0.08266 0.08730 0.09253 0.09960 0.10157 0.10556 0.10794 0.11031 0.11449 0.11585 0.12197 0.12802 0.14809 0.15573 0.16978 0.19670 0.21330 0.31954 0.40331 0.42166 0.43369 0.44188 0.46532 0.46679 0.47631 0.48262 0.49186 0.50334 0.50526 0.51032 0.52813 0.53312 0.53771 0.54106 0.54351 0.54399 0.54447 -8.83251683e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.63540 2.66598 2.66074 2.83097 3.56063 1.93249 1.94452 2.90481 2.88165 1.83588 1.86542 3.31519 1.87488 1.82640 3.27659 1.88111 1.82472 3.20172 1.82422 3.46019 3.48331 1.82330 3.49335 3.39803 1.84818 1.84947 1.83083 1.84954 1.85340 1.84096 1.92511 1.91940 1.90640 1.92748 1.88296 1.90186 2.15358 2.03564 2.01046 1.87102 2.78728 1.73383 1.88775 1.84219 1.97755 2.00297 1.86747 1.85557 1.84141 1.76851 2.21614 2.18358 1.53355 1.86091 1.64947 1.90378 2.15656 2.20141 1.61079 1.81842 1.75071 1.81864 1.99067 1.77725 1.79956 1.74766 1.72046 1.80859 3.24408 3.21576 3.03543 2.95394 3.16379 2.96443 2.89924 2.95549 2.95584 3.04331 3.25006 3.30473 3.22865 2.99676 3.23122 3.14557 3.03063 3.10374 2.52489 0.39960 -1.67727 2.28334 -1.78367 0.19048 2.40665 -1.90264 0.31353 0.96984 -2.29201 -0.38977 -0.01927 1.88297 0.67836 -1.52021 -1.59359 2.49102 3.09285 0.70141 -0.88555 1.62291 -0.20551 -0.29535 -2.12377 -0.50520 1.35893 1.76649 -2.65256 -0.21630 -2.00149 -2.41748 2.08051 1.53710 -0.24809 2.00667 -0.01778 -2.20410 2.05464 0.17196 -1.85248 -1.55794 0.27729 2.76971 -1.67825 0.34603 2.18126 -2.47820 1.91435 1.61605 -0.27458 0.01601 -1.87462 -0.29331 1.44664 1.96059 -2.58264 -1.94624 -0.20629 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 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 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00000 -0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00012 -0.00002 0.00001 0.00008 0.00002 -0.00023 -0.00009 0.00000 -0.00011 -0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00003 -0.00005 -0.00000 0.00003 -0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00016 -0.00004 -0.00007 0.00001 0.00002 -0.00003 0.00008 -0.00006 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00005 0.00001 -0.00002 -0.00003 0.00002 -0.00003 -0.00007 0.00001 -0.00001 0.00010 -0.00002 -0.00015 -0.00029 0.00013 -0.00006 0.00003 -0.00011 -0.00016 -0.00000 0.00008 -0.00005 0.00010 0.00000 0.00007 0.00006 -0.00011 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 -0.00000 0.00002 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00010 0.00005 0.00013 0.00008 0.00006 -0.00006 -0.00002 0.00015 0.00017 0.00014 0.00016 0.00013 0.00013 0.00003 0.00002 -0.00008 -0.00005 -0.00020 -0.00017 -0.00012 -0.00009 0.00008 0.00009 0.00001 0.00002 0.00006 0.00007 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0.00010 0.00022 -0.00036 -0.00048 -0.00013 -0.00025 0.00013 0.00001 -0.00000 -0.00036 -0.00029 -0.00027 -0.00021 -0.00005 -0.00009 0.00011 0.00007 0.00015 0.00022 -0.00000 0.00006 0.00008 0.00014 0.00009 0.00014 -0.00012 -0.00007 -0.00003 0.00002 0.00008 -0.00001 0.00005 -0.00004 0.00009 0.00001 -0.00030 -0.00025 -0.00027 -0.00021 -0.00028 -0.00023 -0.00022 -0.00019 -0.00018 -0.00015 -0.00024 -0.00021 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00011 -0.00003 -0.00001 -0.00000 -0.00004 0.00000 0.00009 0.00001 -0.00001 0.00005 -0.00002 -0.00011 -0.00008 -0.00000 -0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00000 0.00003 0.00003 0.00001 -0.00005 -0.00004 -0.00003 -0.00005 -0.00005 -0.00000 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00006 -0.00001 0.00012 -0.00009 0.00013 -0.00014 -0.00003 0.00000 0.00002 0.00003 -0.00006 -0.00001 0.00002 -0.00006 -0.00007 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00007 -0.00003 0.00004 0.00029 -0.00011 -0.00044 0.00003 -0.00001 -0.00002 -0.00038 0.00009 -0.00031 -0.00050 0.00014 -0.00007 0.00003 0.00006 0.00022 0.00005 -0.00020 -0.00009 -0.00009 -0.00006 0.00012 -0.00003 0.00013 -0.00002 0.00011 -0.00004 -0.00012 0.00000 0.00012 0.00011 0.00022 -0.00025 -0.00043 -0.00000 -0.00017 0.00019 -0.00005 -0.00002 -0.00021 -0.00012 -0.00013 -0.00005 0.00008 0.00004 0.00014 0.00009 0.00007 0.00017 -0.00020 -0.00011 -0.00004 0.00006 0.00016 0.00023 -0.00011 -0.00005 0.00003 0.00010 0.00001 -0.00007 -0.00004 -0.00012 0.00004 -0.00004 -0.00031 -0.00024 -0.00023 -0.00017 -0.00023 -0.00017 -0.00039 -0.00045 -0.00028 -0.00035 -0.00040 -0.00047 2.63539 2.66598 2.66072 2.83096 3.56063 1.93251 1.94448 2.90481 2.88154 1.83585 1.86540 3.31519 1.87484 1.82640 3.27668 1.88111 1.82471 3.20177 1.82420 3.46008 3.48323 1.82330 3.49330 3.39798 1.84820 1.84945 1.83084 1.84956 1.85338 1.84097 1.92508 1.91940 1.90644 1.92751 1.88298 1.90181 2.15354 2.03561 2.01041 1.87098 2.78728 1.73385 1.88776 1.84221 1.97758 2.00294 1.86753 1.85557 1.84153 1.76842 2.21626 2.18344 1.53352 1.86091 1.64949 1.90381 2.15650 2.20140 1.61082 1.81836 1.75064 1.81862 1.99065 1.77722 1.79955 1.74761 1.72039 1.80856 3.24412 3.21605 3.03531 2.95350 3.16382 2.96442 2.89922 2.95511 2.95594 3.04300 3.24957 3.30486 3.22858 2.99678 3.23128 3.14579 3.03068 3.10354 2.52480 0.39951 -1.67733 2.28346 -1.78370 0.19060 2.40663 -1.90253 0.31350 0.96972 -2.29200 -0.38965 -0.01916 1.88319 0.67810 -1.52064 -1.59360 2.49085 3.09305 0.70135 -0.88558 1.62270 -0.20563 -0.29549 -2.12382 -0.50511 1.35896 1.76663 -2.65247 -0.21622 -2.00132 -2.41768 2.08040 1.53706 -0.24804 2.00683 -0.01755 -2.20421 2.05460 0.17199 -1.85238 -1.55793 0.27722 2.76967 -1.67837 0.34607 2.18122 -2.47851 1.91411 1.61582 -0.27475 0.01578 -1.87479 -0.29370 1.44618 1.96031 -2.58299 -1.94664 -0.20676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001104 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.368644e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 16 18 18 18 20 20 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 23 11 14 26 13 15 20 17 21 25 19 22 27 21 22 24 25 27 28 1.3946 1.4108 1.408 1.4981 1.8842 1.0226 1.029 1.5372 1.5249 0.9715 0.9871 1.7543 0.9921 0.9665 1.7339 0.9954 0.9656 1.6943 0.9653 1.8311 1.8433 0.9649 1.8486 1.7982 0.978 0.9787 0.9688 0.9787 0.9808 0.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 3 7 7 11 6 6 13 8 8 8 17 17 21 9 9 9 19 19 22 13 13 21 9 9 24 11 11 27 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 8 6 7 7 16 11 14 14 13 15 15 17 21 25 21 25 25 19 22 27 22 27 27 21 22 22 24 25 25 27 28 28 110.3009 109.9736 109.2289 110.4366 107.8857 108.9685 123.3908 116.6336 115.1906 107.2018 159.6995 99.3414 108.1601 105.5497 113.3052 114.7615 106.9982 106.3164 105.5048 101.3283 126.9753 125.1098 87.866 106.6221 94.5077 109.0786 123.5617 126.1312 92.2916 104.1878 100.3083 104.2006 114.0567 101.8288 103.1074 100.1334 98.5748 103.6248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 18 10 12 16 18 16 18 5 5 18 10 12 16 18 16 6 7 9 11 13 21 22 25 27 6 7 9 11 13 21 22 25 12 10 23 26 20 20 20 23 26 12 10 23 26 20 20 20 23 8 4 5 3 3 5 1 1 1 8 4 5 3 3 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 185.8723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.2497 173.9171 169.2485 181.272 169.8495 166.1142 169.3372 169.3574 174.369 186.2149 189.3468 184.988 171.7015 185.1353 180.228 173.6422 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 3 7 7 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 21 21 9 9 19 19 27 27 19 19 22 22 27 27 9 9 19 19 22 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 5 5 5 5 5 5 8 10 10 10 10 12 12 12 12 16 16 16 26 26 26 26 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 8 8 8 6 7 6 7 6 7 16 11 14 11 14 13 15 13 15 17 21 25 27 28 27 28 21 22 21 22 13 22 13 22 13 22 9 24 9 24 9 24 13 21 13 21 13 21 24 25 24 25 24 25 11 28 11 28 11 144.6658 22.8953 -96.1007 130.8259 -102.1967 10.9135 137.8909 -109.0132 17.9642 55.5679 -131.3223 -22.3319 -1.1041 107.8863 38.8669 -87.1018 -91.3062 142.7251 177.2073 40.1877 -50.7385 92.9858 -11.7748 -16.9225 -121.6831 -28.9457 77.8609 101.2127 -151.9807 -12.3928 -114.6768 -138.5116 119.2044 88.0693 -14.2147 114.9735 -1.0184 -126.2856 117.7225 9.8525 -106.1394 -89.2634 15.8875 158.6924 -96.1566 19.826 124.9769 -141.9905 109.6842 92.5929 -15.7324 0.9173 -107.4079 -16.8057 82.8862 112.3336 -147.9746 -111.5113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0310538840 PCM SMD-Coulomb. 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0.6550878 0.4645108 0.3946103 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -2.17826375e+00 1.70668104e+00 8.65672391e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000009770 0.000013512 0.000030406 -0.000004343 -0.000002352 0.000007253 -0.000006811 0.000002097 -0.000002461 0.000001540 0.000002806 -0.000030812 0.000022366 0.000015945 0.000019387 -0.000000968 -0.000007627 0.000013020 -0.000024608 -0.000019013 -0.000010995 0.000006206 -0.000015781 0.000005382 0.000009054 -0.000006831 -0.000005436 0.000013294 -0.000003288 0.000002055 0.000003581 -0.000007499 -0.000006200 0.000006935 -0.000012110 -0.000046336 -0.000016854 0.000002071 0.000033109 -0.000002303 0.000000725 -0.000003303 0.000003041 0.000006487 0.000003356 -0.000032360 0.000035851 0.000027445 0.000011182 -0.000005891 -0.000017064 -0.000001367 -0.000000367 0.000014069 0.000001009 0.000002148 -0.000002638 0.000017984 0.000015749 0.000000988 0.000009488 -0.000015818 -0.000011729 -0.000025569 -0.000011457 -0.000011723 0.000022911 -0.000008932 0.000005240 -0.000004082 0.000006472 -0.000002387 -0.000002742 0.000004168 0.000000369 -0.000015867 0.000014983 0.000018533 0.000002342 0.000005805 -0.000023397 -0.000002826 -0.000011851 -0.000006130 0.000046336 0.000014375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559094662314 -936.559095092577 -0.000000430263 -936.559095093588 -0.000000001011 -936.559095096856 -0.000000003268 -936.559095096944 -0.000000000088 -936.559095097 5 9.335162800366e+02 -4.124810834800e+03 1.301935552768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT8039.500S Fri May 5 20:11:15 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.082715 -0.388966 -0.473139 -0.479098 -0.932201 0.583045 0.549686 0.335115 0.394991 -0.718141 0.416683 -0.779615 0.421947 0.321256 0.355566 -0.711078 0.366716 -0.763553 0.360441 -0.730243 0.385672 0.365094 -0.659974 0.313474 0.367557 -0.702261 0.383097 0.335214 -0.00000 -24.65816 -24.65421 -24.64809 -19.16713 -19.14032 -19.13906 -19.13656 -19.13014 -19.12433 -19.11910 -19.11892 -6.87391 -1.21169 -1.16980 -1.16406 -1.06795 -1.03274 -1.02687 -1.02573 -1.02009 -1.00874 -1.00476 -0.99774 -0.59973 -0.58400 -0.55250 -0.54826 -0.54719 -0.54351 -0.53678 -0.52749 -0.52540 -0.52419 -0.51295 -0.50538 -0.45234 -0.43663 -0.42944 -0.42671 -0.42077 -0.41731 -0.41319 -0.39982 -0.39947 -0.39375 -0.39089 -0.37837 -0.37274 -0.36846 -0.34130 -0.33644 -0.33576 -0.32942 -0.32515 -0.32175 -0.31944 -0.00580 0.02386 0.02486 0.02854 0.05381 0.07194 0.07268 0.08188 0.09573 0.10572 0.11421 0.12075 0.12607 0.13025 0.13994 0.14628 0.15409 0.16542 0.17197 0.17478 0.18206 0.18472 0.18852 0.20096 0.20230 0.20397 0.20872 0.21042 0.22024 0.22504 0.23640 0.23831 0.23992 0.24866 0.25121 0.25722 0.25825 0.26194 0.26289 0.27025 0.27503 0.28077 0.28482 0.28852 0.29168 0.29788 0.29908 0.30832 0.31486 0.31945 0.32400 0.33729 0.34347 0.34709 0.36493 0.37365 0.38731 0.41080 0.41255 0.43171 0.44107 0.45432 0.46623 0.47864 0.49438 0.49878 0.51230 0.51737 0.52270 0.54289 0.55240 0.55655 0.56464 0.56954 0.58360 0.58726 0.58971 0.59950 0.60613 0.61215 0.63890 0.63964 0.65132 0.67317 0.67444 0.68218 0.71678 0.78619 0.93242 0.93745 0.94710 0.96200 0.97103 0.98393 0.98603 0.99667 1.00032 1.00768 1.02927 1.03284 1.04715 1.05249 1.06268 1.07029 1.07420 1.08266 1.09105 1.09843 1.10171 1.11518 1.12254 1.13096 1.16810 1.17222 1.24765 1.25851 1.27281 1.28091 1.29715 1.30316 1.31354 1.31454 1.32038 1.32322 1.33034 1.35258 1.35590 1.37496 1.38461 1.39130 1.39815 1.40097 1.41453 1.42029 1.43094 1.43457 1.44247 1.45392 1.46113 1.47952 1.49130 1.50065 1.51621 1.51766 1.54050 1.54922 1.56690 1.57922 1.58798 1.61433 1.62426 1.64905 1.65768 1.67015 1.69467 1.71704 1.72089 1.74318 1.75485 1.77783 1.78121 1.81669 1.83154 1.85148 1.86366 1.98450 2.00903 2.02962 2.03693 2.04566 2.05256 2.06179 2.11873 2.16276 2.19351 2.21903 2.23675 2.24652 2.26720 2.31196 2.32989 2.35004 2.36777 2.38376 2.39464 2.40134 2.45691 2.46299 2.53945 2.55180 2.57924 2.64892 2.66730 2.69177 2.70152 2.71531 2.73738 2.74165 2.77518 2.79861 2.82430 2.84057 2.88662 2.89256 3.08255 3.08943 3.09220 3.09803 3.11035 3.11604 3.12972 3.14972 3.15877 3.16196 3.16992 3.18970 3.19295 3.20719 3.21162 3.29352 3.29808 3.31194 3.31512 3.32323 3.35738 3.35918 3.38038 3.47667 3.62584 3.67104 3.69443 3.71836 3.72051 3.72646 3.75369 3.77565 3.78681 3.79697 3.80194 3.81720 3.82772 3.83670 3.87938 3.88902 3.90985 3.91576 3.92369 3.92953 3.93579 3.94772 3.96062 3.96329 3.97213 4.09095 4.23243 4.24624 4.36527 4.64075 4.64397 4.99236 5.00587 5.01686 5.02569 5.04127 5.04744 5.06238 5.09692 5.36158 5.40285 5.42008 5.43987 5.44414 5.45950 5.49548 5.56251 5.63639 5.65319 5.65859 5.67209 5.67917 5.70662 5.74456 5.76367 6.31312 6.32725 6.33533 6.38645 6.41949 6.43488 6.46367 6.58844 6.62548 14.55214 49.88517 49.90329 49.91863 49.92667 49.92970 49.94272 49.95772 49.97779 66.81771 66.83165 66.84436 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.082771 -0.388896 -0.473135 -0.479249 -0.932180 0.582950 0.549619 0.335137 0.395029 -0.717945 0.416601 -0.779328 0.421738 0.321239 0.355467 -0.711112 0.366758 -0.763569 0.360442 -0.730494 0.385830 0.365169 -0.660070 0.313493 0.367692 -0.702248 0.383154 0.335137 -0.00000 -2.17788992e+00 1.70479850e+00 8.52895603e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5356 4.3332 0.2168 7.0333 -96.2113 -75.6448 -69.4437 0.5310 8.8967 -0.9986 -15.7780 4.7884 10.9896 0.5310 8.8967 -0.9986 -90.5118 117.2421 41.0931 32.5917 25.1815 -41.9846 -2.8884 -25.7491 -8.6021 3.9889 -1802.5066 -1019.1371 -595.1103 -23.9937 136.9951 -3.5948 -38.0579 12.0480 16.2466 -561.9278 -398.9541 -325.0757 -19.6308 30.1757 20.3391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5590951 6.549E-9 1.199E-5 -2.7320995,-6.5619242,9.2940237,8.8640156,2.3205848,0.7551422 C01 [X(B1F3H16O8)] -0.4564301 2.4806445 -1.1379328 -0.000013733 -0.000011908 -0.000038138 0.000011679 0.000005621 0.000004030 0.000007561 0.000002884 0.000011880 -0.000006528 0.000012844 0.000022281 -0.000016966 -0.000022027 -0.000006865 -0.000003059 0.000015842 -0.000001090 0.000013457 0.000015071 -0.000001117 -0.000007609 0.000011800 -0.000019088 -0.000005925 0.000006057 -0.000002790 -0.000002690 0.000020703 0.000002090 0.000005471 -0.000018614 -0.000004202 -0.000010149 0.000011648 0.000027828 -0.000009324 -0.000008104 -0.000021436 0.000005526 -0.000004729 0.000000679 -0.000008193 -0.000010837 -0.000004372 0.000020487 0.000002419 0.000036094 -0.000009756 -0.000012854 -0.000004429 0.000006598 -0.000016308 -0.000000350 0.000002325 0.000000660 -0.000000905 -0.000016162 0.000005683 -0.000009172 -0.000007079 -0.000001121 0.000004802 0.000014596 0.000006907 0.000004672 -0.000001234 -0.000014470 0.000003342 0.000004185 -0.000005494 0.000009768 0.000016928 0.000013631 -0.000004218 0.000003739 0.000006624 -0.000003835 -0.000001942 -0.000010611 0.000006452 0.000007798 -0.000001315 -0.000011911 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5398,-1.3978,.5494;2.2743,-2.4338,1.1257;2.2678,-.1907,.6071;1.2225,-1.7173,-.7846;.2693,-1.206,1.3197;.0425,-.2487,1.5989;-.5728,-1.6027,.8812;2.2096,1.1209,-.7444;-1.6055,1.084,-1.8738;-1.9093,-2.0271,.2819;-2.4271,-1.1952,.4379;-.5061,1.1238,2.021;-.3514,1.8354,1.3424;-1.8032,-2.0903,-.6766;-.1636,1.4553,2.8608;1.846,1.7702,-1.3689;2.6025,2.1687,-1.817;-2.2729,1.6668,-1.4387;-2.8128,2.0429,-2.1443;-.2605,2.9338,.0556;.5234,2.6437,-.4522;-1.0203,2.6347,-.484;-.209,.1825,-2.4348;-.0214,-.6162,-1.9194;.5267,.7808,-2.1925;-3.0383,.3657,.881;-2.8831,.8553,.0454;-2.3043,.6517,1.4542; Gaussian 16 GINC-DEPAZ13 LAMSABHI Optimization 8h2O-BF3/ CONF19 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5398,-1.3978,.5494;2.2743,-2.4338,1.1257;2.2678,-.1907,.6071;1.2225,-1.7173,-.7846;.2693,-1.206,1.3197;.0425,-.2487,1.5989;-.5728,-1.6027,.8812;2.2096,1.1209,-.7444;-1.6055,1.084,-1.8738;-1.9093,-2.0271,.2819;-2.4271,-1.1952,.4379;-.5061,1.1238,2.021;-.3514,1.8354,1.3424;-1.8032,-2.0903,-.6766;-.1636,1.4553,2.8608;1.846,1.7702,-1.3689;2.6025,2.1687,-1.817;-2.2729,1.6668,-1.4387;-2.8128,2.0429,-2.1443;-.2605,2.9338,.0556;.5234,2.6437,-.4522;-1.0203,2.6347,-.484;-.209,.1825,-2.4348;-.0214,-.6162,-1.9194;.5267,.7808,-2.1925;-3.0383,.3657,.881;-2.8831,.8553,.0454;-2.3043,.6517,1.4542; Optimization 8h2O-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 16 18 18 18 20 20 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 23 11 14 26 13 15 20 17 21 25 19 22 27 21 22 24 25 27 28 1.3946 1.4108 1.408 1.4981 1.8842 1.0226 1.029 1.5372 1.5249 0.9715 0.9871 1.7543 0.9921 0.9665 1.7339 0.9954 0.9656 1.6943 0.9653 1.8311 1.8433 0.9649 1.8486 1.7982 0.978 0.9787 0.9688 0.9787 0.9808 0.9742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 3 7 7 11 6 6 13 8 8 8 17 17 21 9 9 9 19 19 22 13 13 21 9 9 24 11 11 27 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 8 6 7 7 16 11 14 14 13 15 15 17 21 25 21 25 25 19 22 27 22 27 27 21 22 22 24 25 25 27 28 28 110.3009 109.9736 109.2289 110.4366 107.8857 108.9685 123.3908 116.6336 115.1906 107.2018 159.6995 99.3414 108.1601 105.5497 113.3052 114.7615 106.9982 106.3164 105.5048 101.3283 126.9753 125.1098 87.866 106.6221 94.5077 109.0786 123.5617 126.1312 92.2916 104.1878 100.3083 104.2006 114.0567 101.8288 103.1074 100.1334 98.5748 103.6248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 18 10 12 16 18 16 18 5 5 18 10 12 16 18 16 18 6 7 9 11 13 21 22 25 27 6 7 9 11 13 21 22 25 27 12 10 23 26 20 20 20 23 26 12 10 23 26 20 20 20 23 26 8 4 5 3 3 5 1 1 1 8 4 5 3 3 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 185.8723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.2497 173.9171 169.2485 181.272 169.8495 166.1142 169.3372 169.3574 174.369 186.2149 189.3468 184.988 171.7015 185.1353 180.228 173.6422 177.831 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 3 7 7 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 21 21 9 9 19 19 27 27 19 19 22 22 27 27 9 9 19 19 22 22 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 5 5 5 5 5 5 8 10 10 10 10 12 12 12 12 16 16 16 26 26 26 26 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 16 11 14 11 14 13 15 13 15 17 21 25 27 28 27 28 21 22 21 22 13 22 13 22 13 22 9 24 9 24 9 24 13 21 13 21 13 21 24 25 24 25 24 25 11 28 11 28 11 28 144.6658 22.8953 -96.1007 130.8259 -102.1967 10.9135 137.8909 -109.0132 17.9642 55.5679 -131.3223 -22.3319 -1.1041 107.8863 38.8669 -87.1018 -91.3062 142.7251 177.2073 40.1877 -50.7385 92.9858 -11.7748 -16.9225 -121.6831 -28.9457 77.8609 101.2127 -151.9807 -12.3928 -114.6768 -138.5116 119.2044 88.0693 -14.2147 114.9735 -1.0184 -126.2856 117.7225 9.8525 -106.1394 -89.2634 15.8875 158.6924 -96.1566 19.826 124.9769 -141.9905 109.6842 92.5929 -15.7324 0.9173 -107.4079 -16.8057 82.8862 112.3336 -147.9746 -111.5113 -11.8195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00086 0.00089 0.00136 0.00141 0.00185 0.00195 0.00261 0.00277 0.00305 0.00411 0.00541 0.00558 0.00639 0.00670 0.00715 0.00771 0.00784 0.00819 0.00878 0.00925 0.00993 0.01080 0.01116 0.01256 0.01269 0.01370 0.01418 0.01435 0.01598 0.01710 0.01791 0.01911 0.01947 0.02042 0.02124 0.02345 0.02556 0.02623 0.03061 0.03258 0.03731 0.04372 0.04515 0.04797 0.05271 0.05605 0.06125 0.06675 0.06978 0.07360 0.07764 0.08311 0.08867 0.09164 0.11991 0.14616 0.16654 0.23965 0.26421 0.27380 0.32220 0.34469 0.38932 0.40701 0.42339 0.42778 0.44892 0.46194 0.46479 0.47159 0.47720 0.49990 0.50937 0.52229 0.52551 0.52669 0.52774 Angle between quadratic step and forces= 76.61 degrees. 1 2 3 0.00075904 0.00000219 0.00000000 0.00000285 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.63540 2.66598 2.66074 2.83097 3.56063 1.93249 1.94452 2.90481 2.88165 1.83588 1.86542 3.31519 1.87488 1.82640 3.27659 1.88111 1.82472 3.20172 1.82422 3.46019 3.48331 1.82330 3.49335 3.39803 1.84818 1.84947 1.83083 1.84954 1.85340 1.84096 1.92511 1.91940 1.90640 1.92748 1.88296 1.90186 2.15358 2.03564 2.01046 1.87102 2.78728 1.73383 1.88775 1.84219 1.97755 2.00297 1.86747 1.85557 1.84141 1.76851 2.21614 2.18358 1.53355 1.86091 1.64947 1.90378 2.15656 2.20141 1.61079 1.81842 1.75071 1.81864 1.99067 1.77725 1.79956 1.74766 1.72046 1.80859 3.24408 3.21576 3.03543 2.95394 3.16379 2.96443 2.89924 2.95549 2.95584 3.04331 3.25006 3.30473 3.22865 2.99676 3.23122 3.14557 3.03063 3.10374 2.52489 0.39960 -1.67727 2.28334 -1.78367 0.19048 2.40665 -1.90264 0.31353 0.96984 -2.29201 -0.38977 -0.01927 1.88297 0.67836 -1.52021 -1.59359 2.49102 3.09285 0.70141 -0.88555 1.62291 -0.20551 -0.29535 -2.12377 -0.50520 1.35893 1.76649 -2.65256 -0.21630 -2.00149 -2.41748 2.08051 1.53710 -0.24809 2.00667 -0.01778 -2.20410 2.05464 0.17196 -1.85248 -1.55794 0.27729 2.76971 -1.67825 0.34603 2.18126 -2.47820 1.91435 1.61605 -0.27458 0.01601 -1.87462 -0.29331 1.44664 1.96059 -2.58264 -1.94624 -0.20629 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 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 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00010 0.00002 -0.00005 0.00001 -0.00003 0.00018 -0.00017 -0.00005 -0.00001 -0.00009 -0.00005 -0.00001 0.00012 0.00001 -0.00002 0.00019 -0.00002 0.00065 -0.00023 -0.00000 -0.00016 0.00010 -0.00007 -0.00001 0.00001 0.00009 -0.00004 0.00003 -0.00010 0.00002 0.00005 0.00008 -0.00001 -0.00004 -0.00023 0.00009 -0.00006 -0.00007 -0.00013 0.00010 0.00008 0.00008 -0.00002 -0.00005 0.00011 -0.00001 0.00135 -0.00085 0.00357 -0.00438 0.00009 0.00001 0.00007 0.00028 -0.00115 0.00034 0.00043 -0.00031 -0.00033 -0.00002 -0.00000 -0.00010 -0.00001 -0.00020 -0.00014 -0.00008 0.00038 0.00011 -0.00028 -0.00037 0.00012 -0.00058 0.00013 0.00016 -0.00034 -0.00011 -0.00030 0.00004 0.00010 0.00040 0.00035 0.00051 0.00025 -0.00048 0.00025 0.00023 0.00024 0.00031 0.00023 0.00040 0.00032 0.00034 0.00026 0.00268 -0.00032 -0.00013 -0.00017 0.00002 0.00000 -0.00021 0.00005 -0.00016 0.00251 -0.00298 -0.00311 0.00014 0.00031 0.00007 0.00024 -0.00027 -0.00041 -0.00032 -0.00046 0.00057 0.00111 -0.00442 -0.00388 -0.00039 0.00015 0.00111 0.00109 -0.00245 -0.00248 -0.00030 -0.00033 0.00018 -0.00020 0.00035 -0.00004 0.00047 0.00008 -0.00083 -0.00073 0.00041 0.00051 -0.00004 0.00006 -0.00036 -0.00060 0.00054 0.00030 -0.00051 -0.00075 0.00001 0.00002 -0.00010 0.00002 -0.00005 0.00001 -0.00003 0.00018 -0.00017 -0.00005 -0.00001 -0.00009 -0.00005 -0.00001 0.00012 0.00001 -0.00002 0.00019 -0.00002 0.00065 -0.00023 -0.00000 -0.00016 0.00010 -0.00008 -0.00001 0.00001 0.00009 -0.00004 0.00003 -0.00009 0.00002 0.00005 0.00008 -0.00001 -0.00004 -0.00023 0.00009 -0.00006 -0.00007 -0.00013 0.00010 0.00008 0.00008 -0.00002 -0.00005 0.00011 -0.00003 0.00135 -0.00086 0.00357 -0.00438 0.00009 0.00001 0.00007 0.00028 -0.00115 0.00034 0.00043 -0.00031 -0.00033 -0.00002 -0.00000 -0.00010 -0.00001 -0.00020 -0.00014 -0.00008 0.00038 0.00011 -0.00028 -0.00037 0.00012 -0.00058 0.00013 0.00016 -0.00034 -0.00011 -0.00030 0.00004 0.00010 0.00040 0.00035 0.00050 0.00025 -0.00048 0.00025 0.00023 0.00024 0.00031 0.00023 0.00040 0.00032 0.00034 0.00026 0.00268 -0.00032 -0.00013 -0.00017 0.00002 0.00000 -0.00021 0.00005 -0.00016 0.00251 -0.00298 -0.00311 0.00014 0.00031 0.00007 0.00024 -0.00027 -0.00041 -0.00032 -0.00046 0.00057 0.00111 -0.00443 -0.00388 -0.00039 0.00015 0.00111 0.00109 -0.00245 -0.00248 -0.00030 -0.00033 0.00018 -0.00020 0.00035 -0.00004 0.00047 0.00008 -0.00083 -0.00073 0.00041 0.00051 -0.00004 0.00006 -0.00036 -0.00060 0.00054 0.00030 -0.00051 -0.00075 2.63541 2.66600 2.66063 2.83099 3.56058 1.93250 1.94449 2.90499 2.88148 1.83583 1.86541 3.31511 1.87482 1.82640 3.27671 1.88112 1.82470 3.20191 1.82420 3.46084 3.48308 1.82330 3.49319 3.39813 1.84811 1.84947 1.83085 1.84963 1.85336 1.84098 1.92502 1.91942 1.90645 1.92756 1.88295 1.90182 2.15334 2.03573 2.01039 1.87096 2.78716 1.73393 1.88784 1.84227 1.97753 2.00292 1.86758 1.85555 1.84275 1.76766 2.21970 2.17920 1.53364 1.86092 1.64954 1.90406 2.15541 2.20175 1.61123 1.81811 1.75038 1.81863 1.99066 1.77714 1.79956 1.74746 1.72031 1.80851 3.24446 3.21587 3.03515 2.95357 3.16391 2.96386 2.89936 2.95565 2.95551 3.04320 3.24976 3.30477 3.22875 2.99715 3.23157 3.14608 3.03088 3.10326 2.52515 0.39983 -1.67703 2.28365 -1.78344 0.19088 2.40697 -1.90230 0.31380 0.97253 -2.29233 -0.38989 -0.01945 1.88299 0.67836 -1.52042 -1.59354 2.49086 3.09536 0.69843 -0.88866 1.62304 -0.20520 -0.29528 -2.12353 -0.50547 1.35852 1.76617 -2.65302 -0.21573 -2.00038 -2.42191 2.07663 1.53671 -0.24794 2.00778 -0.01669 -2.20655 2.05217 0.17166 -1.85281 -1.55776 0.27708 2.77005 -1.67829 0.34650 2.18134 -2.47904 1.91362 1.61646 -0.27407 0.01597 -1.87456 -0.29367 1.44604 1.96113 -2.58234 -1.94675 -0.20704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.004814 0.000759 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.384330e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 952.8198066920 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0310541064 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394593 0.000000 1.410774 2.302258 0.000000 1.408001 2.295393 2.315149 0.000000 1.498083 2.359085 2.352169 2.366003 0.000000 2.159527 3.159047 2.437019 3.038088 1.022632 0.000000 2.148330 2.976029 3.184049 2.451760 1.028994 1.651365 0.000000 2.909698 4.017115 1.884202 3.005223 3.666017 3.473194 4.219309 0.000000 4.682356 6.035308 4.773083 4.126893 4.354017 4.068363 3.984353 3.978926 0.000000 3.516267 4.287214 4.574535 3.322926 2.548984 2.950634 1.524903 5.284757 3.797187 0.000000 3.973646 4.910234 4.804153 3.884160 2.836912 2.888331 1.949569 5.316147 3.348788 0.992142 0.000000 3.565019 4.603105 3.379588 4.350992 2.553607 1.537161 2.955916 3.875892 4.047252 3.862778 3.402085 0.000000 3.828703 5.016737 3.392096 4.429784 3.104183 2.136470 3.475978 3.379958 3.532890 4.297681 3.783003 0.995438 0.000000 3.627451 4.471268 4.672175 3.050498 3.010342 3.460563 2.044046 5.139919 3.398332 0.966490 1.559667 4.392001 4.647020 0.000000 4.047706 4.907060 3.701404 5.027469 3.105631 2.130401 3.665757 4.329124 4.963210 4.671673 4.244854 0.965600 1.576476 5.269941 0.000000 3.716139 4.907114 2.815610 3.590603 4.309541 4.017004 4.721228 0.971504 3.555027 5.589867 5.506137 4.176369 3.490607 5.357111 4.693439 0.000000 4.410078 5.472625 3.399240 4.250994 5.164389 4.905651 5.620161 1.550046 4.345888 6.508939 6.457351 5.048318 4.338029 6.232911 5.481047 0.965335 0.000000 5.280247 6.638373 5.315419 4.908937 4.724848 4.272803 4.354500 4.568699 0.987136 4.091115 3.425869 3.922522 3.384506 3.862237 4.793671 4.120783 4.915758 0.000000 6.167668 7.524145 6.194548 5.680813 5.661635 5.236017 5.240393 5.294806 1.565337 4.823639 4.159591 4.849367 4.273057 4.500716 5.693427 4.730787 5.426698 0.964850 0.000000 4.716710 6.031695 4.056976 4.953550 4.360778 3.549898 4.621575 3.166695 2.992181 5.232556 4.678563 2.683180 1.694278 5.306315 3.172456 2.796548 3.505532 2.808531 3.485383 0.000000 4.286029 5.597915 3.492730 4.429173 4.245530 3.578322 4.583872 2.290771 2.997604 5.317254 4.922930 3.080115 2.153921 5.279574 3.586144 1.831054 2.531980 3.121983 3.788774 0.978017 0.000000 4.886985 6.255780 4.470439 4.905096 4.434745 3.712367 4.474303 3.576513 2.163007 4.807155 4.182967 2.970254 2.102827 4.793236 3.648613 3.121860 3.888258 1.848600 2.514032 0.978699 1.544020 0.000000 3.802790 5.068393 3.940433 2.895061 4.031456 4.064427 3.783504 3.096437 1.754325 3.892788 3.882083 4.563861 4.125505 3.286022 5.446606 2.807104 3.497342 2.730426 3.213327 3.711405 3.244203 3.236855 0.000000 3.023881 4.224564 3.435880 2.011885 3.305182 3.538018 3.020036 3.062045 2.324219 3.224997 3.417530 4.334714 4.093767 2.625255 5.211717 3.079809 3.827719 3.242256 3.861742 4.069446 3.616185 3.691401 0.968835 0.000000 3.645662 4.939441 3.437025 2.950717 4.043381 3.958374 4.041964 2.246118 2.177043 4.465531 4.421374 4.351796 3.791943 3.996136 5.144634 1.843286 2.525151 3.031647 3.570364 3.210759 2.549334 2.957864 0.978734 1.525333 0.000000 4.917179 6.010060 5.342205 5.026652 3.688185 3.222409 3.154865 5.545474 3.187141 2.712696 1.733897 2.878587 3.097075 3.159654 3.656551 5.557921 6.507524 2.767550 3.466440 3.871955 4.433062 3.329191 4.362652 4.231740 4.725178 0.000000 4.989253 6.211623 5.285987 4.915608 3.976220 3.491581 3.475311 5.160435 2.316940 3.051591 2.136988 3.102475 3.008666 3.219316 3.960036 5.020128 5.940150 1.798161 2.492049 3.346359 3.879466 2.629930 3.708784 3.770284 4.079266 0.980777 0.000000 4.449329 5.531054 4.725663 4.802405 3.176920 2.517796 2.899837 5.042779 3.428003 2.950609 2.111672 1.943653 2.286342 3.508576 2.684548 5.142591 6.089240 3.065966 3.891464 3.367649 3.949495 3.055728 4.442420 4.266230 4.618416 0.974193 1.536594 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1613,-.0904,.0467;3.4905,-.4882,.1875;1.9251,1.0944,.7752;1.8582,.101,-1.3149;1.266,-1.1568,.5996;.5378,-.8523,1.2498;.8145,-1.7575,-.1033;.7518,2.4506,.1971;-2.2555,.4115,-1.4245;-.0149,-2.6299,-1.0395;-.9007,-2.5385,-.6021;-.6654,-.573,2.1648;-1.1541,.2615,1.929;-.0955,-2.1711,-1.8863;-.4545,-.5204,3.1056;-.0651,2.8811,-.1048;.1381,3.8212,-.187;-3.0317,.1291,-.8838;-3.8178,.3141,-1.4118;-2.0665,1.5586,1.3326;-1.4097,2.1272,.8834;-2.5419,1.1163,.6003;-.7647,1.0387,-2.1039;-.0028,.4503,-1.995;-.5626,1.7784,-1.4956;-2.2675,-2.196,.4082;-2.6447,-1.4254,-.0671;-1.7956,-1.7936,1.1596; 0.6550878 0.4645108 0.3946103 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559095096946 -936.559095097 1 9.335163062073e+02 -4.124810830354e+03 1.301935522151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 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= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.95D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.80D+00 1.42D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.88D-02 2.06D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.51D-04 9.71D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.93D-07 4.20D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.98D-10 1.38D-06. 8 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.38D-13 3.56D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.22D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.213 0.399 103.759 0.004 1.971 104.374 100.540 -0.360 97.248 1.169 1.602 98.770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13799.500S Fri May 5 20:45:17 2023 -24.65816 -24.65421 -24.64809 -19.16713 -19.14032 -19.13906 -19.13656 -19.13014 -19.12433 -19.11910 -19.11892 -6.87391 -1.21169 -1.16980 -1.16406 -1.06795 -1.03274 -1.02687 -1.02573 -1.02009 -1.00874 -1.00476 -0.99774 -0.59973 -0.58400 -0.55250 -0.54826 -0.54719 -0.54351 -0.53678 -0.52749 -0.52540 -0.52419 -0.51295 -0.50538 -0.45234 -0.43663 -0.42944 -0.42671 -0.42077 -0.41731 -0.41319 -0.39982 -0.39947 -0.39375 -0.39089 -0.37837 -0.37274 -0.36846 -0.34130 -0.33644 -0.33576 -0.32942 -0.32515 -0.32175 -0.31944 -0.00580 0.02386 0.02486 0.02854 0.05381 0.07194 0.07268 0.08188 0.09573 0.10572 0.11421 0.12075 0.12607 0.13025 0.13994 0.14628 0.15409 0.16542 0.17197 0.17478 0.18206 0.18472 0.18852 0.20096 0.20230 0.20397 0.20872 0.21042 0.22024 0.22504 0.23640 0.23831 0.23992 0.24866 0.25121 0.25722 0.25825 0.26194 0.26289 0.27025 0.27503 0.28077 0.28482 0.28852 0.29168 0.29788 0.29908 0.30832 0.31486 0.31945 0.32400 0.33729 0.34347 0.34709 0.36493 0.37365 0.38731 0.41080 0.41255 0.43171 0.44107 0.45432 0.46623 0.47864 0.49438 0.49878 0.51230 0.51737 0.52270 0.54289 0.55240 0.55655 0.56464 0.56954 0.58360 0.58726 0.58971 0.59950 0.60613 0.61215 0.63890 0.63964 0.65132 0.67317 0.67444 0.68218 0.71678 0.78619 0.93242 0.93745 0.94710 0.96200 0.97103 0.98393 0.98603 0.99667 1.00032 1.00768 1.02927 1.03283 1.04715 1.05249 1.06268 1.07029 1.07420 1.08266 1.09105 1.09843 1.10171 1.11518 1.12254 1.13096 1.16810 1.17222 1.24765 1.25851 1.27281 1.28091 1.29715 1.30316 1.31354 1.31454 1.32038 1.32322 1.33034 1.35258 1.35590 1.37496 1.38461 1.39130 1.39815 1.40097 1.41453 1.42029 1.43094 1.43457 1.44247 1.45392 1.46113 1.47952 1.49130 1.50065 1.51621 1.51766 1.54050 1.54922 1.56690 1.57922 1.58798 1.61433 1.62426 1.64905 1.65768 1.67015 1.69467 1.71704 1.72089 1.74318 1.75485 1.77783 1.78121 1.81669 1.83154 1.85148 1.86366 1.98450 2.00903 2.02962 2.03693 2.04566 2.05256 2.06179 2.11873 2.16276 2.19351 2.21903 2.23675 2.24652 2.26720 2.31196 2.32989 2.35004 2.36777 2.38376 2.39464 2.40134 2.45691 2.46299 2.53945 2.55180 2.57924 2.64892 2.66730 2.69177 2.70152 2.71531 2.73738 2.74165 2.77518 2.79861 2.82430 2.84057 2.88662 2.89256 3.08255 3.08943 3.09220 3.09803 3.11035 3.11604 3.12972 3.14972 3.15877 3.16196 3.16992 3.18970 3.19295 3.20719 3.21162 3.29352 3.29808 3.31194 3.31512 3.32323 3.35738 3.35918 3.38038 3.47667 3.62584 3.67104 3.69443 3.71836 3.72051 3.72646 3.75369 3.77565 3.78681 3.79697 3.80194 3.81720 3.82772 3.83670 3.87938 3.88902 3.90985 3.91576 3.92369 3.92953 3.93578 3.94772 3.96062 3.96329 3.97213 4.09095 4.23243 4.24624 4.36527 4.64075 4.64397 4.99236 5.00587 5.01686 5.02569 5.04127 5.04744 5.06238 5.09692 5.36158 5.40285 5.42007 5.43987 5.44414 5.45950 5.49548 5.56251 5.63639 5.65319 5.65859 5.67209 5.67917 5.70662 5.74456 5.76367 6.31312 6.32725 6.33533 6.38645 6.41949 6.43488 6.46367 6.58844 6.62548 14.55214 49.88517 49.90329 49.91863 49.92667 49.92970 49.94272 49.95772 49.97779 66.81771 66.83165 66.84436 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.082771 -0.388896 -0.473135 -0.479249 -0.932181 0.582950 0.549619 0.335137 0.395029 -0.717946 0.416601 -0.779330 0.421739 0.321239 0.355468 -0.711112 0.366758 -0.763569 0.360442 -0.730493 0.385830 0.365169 -0.660070 0.313493 0.367692 -0.702249 0.383155 0.335137 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.082771 -0.388896 -0.473135 -0.479249 0.200389 0.019895 -0.002123 -0.009217 -0.008099 0.020505 0.021115 0.016043 0.00000 -2.17788964e+00 1.70480092e+00 8.52906831e-02 1.07213281e+02 3.98942212e-01 1.03759022e+02 4.28162484e-03 1.97130821e+00 1.04373515e+02 -9.4821 -0.0009 -0.0004 0.0007 11.2003 14.3542 30.4941 43.9086 53.8901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2229 43.7448 53.6904 58.2286 66.2130 82.2429 88.7364 93.8967 108.7854 123.3210 147.4123 162.5602 169.9675 173.7309 196.5255 205.9206 219.7225 227.3281 233.3494 246.2015 249.6190 259.5621 283.2047 317.8555 322.4134 339.1347 360.5175 394.4152 396.8348 410.4882 447.7415 471.3134 482.9855 496.6415 509.2082 523.3855 526.4142 534.4713 556.0917 618.0866 645.3308 660.8985 730.5299 741.2721 748.3407 826.2903 843.9513 893.4049 934.8683 981.9582 987.9773 1028.3899 1143.9442 1290.1461 1587.5553 1603.2322 1612.4269 1636.5701 1643.1131 1649.6598 1656.0863 1747.2870 2521.2734 2708.0882 3181.6314 3258.7258 3338.2627 3488.2565 3521.5000 3539.0505 3556.3015 3638.6399 3694.4714 3762.8435 3811.2840 3823.3008 3833.7276 3838.4065 6.2363 8.3598 6.2813 9.8783 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5398,-1.3978,.5494;2.2743,-2.4338,1.1257;2.2678,-.1907,.6071;1.2225,-1.7173,-.7846;.2693,-1.206,1.3197;.0425,-.2487,1.5989;-.5728,-1.6027,.8812;2.2096,1.1209,-.7444;-1.6055,1.084,-1.8738;-1.9093,-2.0271,.2819;-2.4271,-1.1952,.4379;-.5061,1.1238,2.021;-.3514,1.8354,1.3424;-1.8032,-2.0903,-.6766;-.1636,1.4553,2.8608;1.846,1.7702,-1.3689;2.6025,2.1687,-1.817;-2.2729,1.6668,-1.4387;-2.8128,2.0429,-2.1443;-.2605,2.9338,.0556;.5234,2.6437,-.4522;-1.0203,2.6347,-.484;-.209,.1825,-2.4348;-.0214,-.6162,-1.9194;.5267,.7808,-2.1925;-3.0383,.3657,.881;-2.8831,.8553,.0454;-2.3043,.6517,1.4542; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 952.8198066920 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0310541064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394593 0.000000 1.410774 2.302258 0.000000 1.408001 2.295393 2.315149 0.000000 1.498083 2.359085 2.352169 2.366003 0.000000 2.159527 3.159047 2.437019 3.038088 1.022632 0.000000 2.148330 2.976029 3.184049 2.451760 1.028994 1.651365 0.000000 2.909698 4.017115 1.884202 3.005223 3.666017 3.473194 4.219309 0.000000 4.682356 6.035308 4.773083 4.126893 4.354017 4.068363 3.984353 3.978926 0.000000 3.516267 4.287214 4.574535 3.322926 2.548984 2.950634 1.524903 5.284757 3.797187 0.000000 3.973646 4.910234 4.804153 3.884160 2.836912 2.888331 1.949569 5.316147 3.348788 0.992142 0.000000 3.565019 4.603105 3.379588 4.350992 2.553607 1.537161 2.955916 3.875892 4.047252 3.862778 3.402085 0.000000 3.828703 5.016737 3.392096 4.429784 3.104183 2.136470 3.475978 3.379958 3.532890 4.297681 3.783003 0.995438 0.000000 3.627451 4.471268 4.672175 3.050498 3.010342 3.460563 2.044046 5.139919 3.398332 0.966490 1.559667 4.392001 4.647020 0.000000 4.047706 4.907060 3.701404 5.027469 3.105631 2.130401 3.665757 4.329124 4.963210 4.671673 4.244854 0.965600 1.576476 5.269941 0.000000 3.716139 4.907114 2.815610 3.590603 4.309541 4.017004 4.721228 0.971504 3.555027 5.589867 5.506137 4.176369 3.490607 5.357111 4.693439 0.000000 4.410078 5.472625 3.399240 4.250994 5.164389 4.905651 5.620161 1.550046 4.345888 6.508939 6.457351 5.048318 4.338029 6.232911 5.481047 0.965335 0.000000 5.280247 6.638373 5.315419 4.908937 4.724848 4.272803 4.354500 4.568699 0.987136 4.091115 3.425869 3.922522 3.384506 3.862237 4.793671 4.120783 4.915758 0.000000 6.167668 7.524145 6.194548 5.680813 5.661635 5.236017 5.240393 5.294806 1.565337 4.823639 4.159591 4.849367 4.273057 4.500716 5.693427 4.730787 5.426698 0.964850 0.000000 4.716710 6.031695 4.056976 4.953550 4.360778 3.549898 4.621575 3.166695 2.992181 5.232556 4.678563 2.683180 1.694278 5.306315 3.172456 2.796548 3.505532 2.808531 3.485383 0.000000 4.286029 5.597915 3.492730 4.429173 4.245530 3.578322 4.583872 2.290771 2.997604 5.317254 4.922930 3.080115 2.153921 5.279574 3.586144 1.831054 2.531980 3.121983 3.788774 0.978017 0.000000 4.886985 6.255780 4.470439 4.905096 4.434745 3.712367 4.474303 3.576513 2.163007 4.807155 4.182967 2.970254 2.102827 4.793236 3.648613 3.121860 3.888258 1.848600 2.514032 0.978699 1.544020 0.000000 3.802790 5.068393 3.940433 2.895061 4.031456 4.064427 3.783504 3.096437 1.754325 3.892788 3.882083 4.563861 4.125505 3.286022 5.446606 2.807104 3.497342 2.730426 3.213327 3.711405 3.244203 3.236855 0.000000 3.023881 4.224564 3.435880 2.011885 3.305182 3.538018 3.020036 3.062045 2.324219 3.224997 3.417530 4.334714 4.093767 2.625255 5.211717 3.079809 3.827719 3.242256 3.861742 4.069446 3.616185 3.691401 0.968835 0.000000 3.645662 4.939441 3.437025 2.950717 4.043381 3.958374 4.041964 2.246118 2.177043 4.465531 4.421374 4.351796 3.791943 3.996136 5.144634 1.843286 2.525151 3.031647 3.570364 3.210759 2.549334 2.957864 0.978734 1.525333 0.000000 4.917179 6.010060 5.342205 5.026652 3.688185 3.222409 3.154865 5.545474 3.187141 2.712696 1.733897 2.878587 3.097075 3.159654 3.656551 5.557921 6.507524 2.767550 3.466440 3.871955 4.433062 3.329191 4.362652 4.231740 4.725178 0.000000 4.989253 6.211623 5.285987 4.915608 3.976220 3.491581 3.475311 5.160435 2.316940 3.051591 2.136988 3.102475 3.008666 3.219316 3.960036 5.020128 5.940150 1.798161 2.492049 3.346359 3.879466 2.629930 3.708784 3.770284 4.079266 0.980777 0.000000 4.449329 5.531054 4.725663 4.802405 3.176920 2.517796 2.899837 5.042779 3.428003 2.950609 2.111672 1.943653 2.286342 3.508576 2.684548 5.142591 6.089240 3.065966 3.891464 3.367649 3.949495 3.055728 4.442420 4.266230 4.618416 0.974193 1.536594 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1613,-.0904,.0467;3.4905,-.4882,.1875;1.9251,1.0944,.7752;1.8582,.101,-1.3149;1.266,-1.1568,.5996;.5378,-.8523,1.2498;.8145,-1.7575,-.1033;.7518,2.4506,.1971;-2.2555,.4115,-1.4245;-.0149,-2.6299,-1.0395;-.9007,-2.5385,-.6021;-.6654,-.573,2.1648;-1.1541,.2615,1.929;-.0955,-2.1711,-1.8863;-.4545,-.5204,3.1056;-.0651,2.8811,-.1048;.1381,3.8212,-.187;-3.0317,.1291,-.8838;-3.8178,.3141,-1.4118;-2.0665,1.5586,1.3326;-1.4097,2.1272,.8834;-2.5419,1.1163,.6003;-.7647,1.0387,-2.1039;-.0028,.4503,-1.995;-.5626,1.7784,-1.4956;-2.2675,-2.196,.4082;-2.6447,-1.4254,-.0671;-1.7956,-1.7936,1.1596; 0.6550878 0.4645108 0.3946103 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559095096932 -936.559095097 1 9.335162686630e+02 -4.124810821388e+03 1.301935550730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT230.600S Fri May 5 20:46:04 2023 -24.65816 -24.65421 -24.64809 -19.16713 -19.14032 -19.13905 -19.13656 -19.13014 -19.12433 -19.11910 -19.11892 -6.87391 -1.21169 -1.16980 -1.16406 -1.06795 -1.03274 -1.02687 -1.02573 -1.02009 -1.00874 -1.00476 -0.99774 -0.59973 -0.58400 -0.55250 -0.54826 -0.54719 -0.54351 -0.53678 -0.52749 -0.52540 -0.52419 -0.51295 -0.50538 -0.45234 -0.43663 -0.42944 -0.42671 -0.42077 -0.41731 -0.41319 -0.39982 -0.39947 -0.39375 -0.39089 -0.37837 -0.37274 -0.36846 -0.34130 -0.33644 -0.33576 -0.32942 -0.32515 -0.32175 -0.31944 -0.00580 0.02386 0.02486 0.02854 0.05381 0.07194 0.07268 0.08188 0.09573 0.10572 0.11421 0.12075 0.12607 0.13025 0.13994 0.14628 0.15409 0.16542 0.17197 0.17478 0.18206 0.18472 0.18852 0.20096 0.20230 0.20397 0.20872 0.21042 0.22024 0.22504 0.23640 0.23831 0.23992 0.24866 0.25121 0.25722 0.25825 0.26194 0.26289 0.27025 0.27503 0.28077 0.28482 0.28852 0.29168 0.29788 0.29908 0.30832 0.31486 0.31945 0.32400 0.33729 0.34347 0.34709 0.36493 0.37365 0.38731 0.41080 0.41255 0.43171 0.44107 0.45432 0.46623 0.47864 0.49438 0.49878 0.51230 0.51737 0.52270 0.54289 0.55240 0.55655 0.56464 0.56954 0.58360 0.58726 0.58971 0.59950 0.60613 0.61215 0.63890 0.63964 0.65132 0.67317 0.67444 0.68218 0.71678 0.78619 0.93242 0.93745 0.94710 0.96200 0.97103 0.98393 0.98603 0.99667 1.00032 1.00768 1.02927 1.03284 1.04715 1.05249 1.06268 1.07029 1.07420 1.08266 1.09105 1.09843 1.10171 1.11518 1.12254 1.13096 1.16810 1.17222 1.24765 1.25851 1.27281 1.28091 1.29715 1.30316 1.31354 1.31454 1.32038 1.32322 1.33034 1.35258 1.35590 1.37496 1.38461 1.39130 1.39815 1.40097 1.41453 1.42029 1.43094 1.43457 1.44247 1.45392 1.46113 1.47952 1.49130 1.50065 1.51621 1.51766 1.54050 1.54922 1.56690 1.57922 1.58798 1.61433 1.62426 1.64905 1.65768 1.67015 1.69467 1.71704 1.72089 1.74318 1.75485 1.77783 1.78121 1.81669 1.83154 1.85148 1.86366 1.98450 2.00903 2.02962 2.03693 2.04566 2.05256 2.06179 2.11873 2.16276 2.19351 2.21903 2.23675 2.24652 2.26720 2.31196 2.32989 2.35004 2.36777 2.38376 2.39464 2.40134 2.45691 2.46299 2.53945 2.55180 2.57924 2.64892 2.66730 2.69177 2.70152 2.71531 2.73738 2.74165 2.77518 2.79861 2.82430 2.84057 2.88662 2.89256 3.08255 3.08943 3.09220 3.09803 3.11035 3.11604 3.12972 3.14972 3.15877 3.16196 3.16992 3.18970 3.19295 3.20719 3.21162 3.29352 3.29808 3.31194 3.31512 3.32323 3.35738 3.35918 3.38038 3.47667 3.62584 3.67105 3.69443 3.71836 3.72051 3.72646 3.75369 3.77565 3.78681 3.79697 3.80194 3.81720 3.82772 3.83670 3.87938 3.88902 3.90985 3.91576 3.92369 3.92953 3.93579 3.94772 3.96062 3.96329 3.97213 4.09095 4.23243 4.24624 4.36527 4.64075 4.64397 4.99236 5.00587 5.01686 5.02569 5.04127 5.04744 5.06238 5.09692 5.36158 5.40285 5.42008 5.43987 5.44414 5.45950 5.49548 5.56251 5.63639 5.65319 5.65859 5.67209 5.67917 5.70662 5.74456 5.76367 6.31312 6.32725 6.33533 6.38645 6.41949 6.43488 6.46367 6.58844 6.62548 14.55214 49.88517 49.90329 49.91863 49.92667 49.92970 49.94272 49.95772 49.97779 66.81771 66.83165 66.84436 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.082771 -0.388896 -0.473135 -0.479249 -0.932180 0.582950 0.549619 0.335137 0.395029 -0.717944 0.416601 -0.779327 0.421738 0.321238 0.355467 -0.711112 0.366758 -0.763569 0.360442 -0.730495 0.385831 0.365169 -0.660070 0.313493 0.367692 -0.702248 0.383154 0.335137 -0.00000 -5.5356 4.3332 0.2168 7.0333 -96.2113 -75.6448 -69.4437 0.5310 8.8967 -0.9987 -15.7780 4.7884 10.9896 0.5310 8.8967 -0.9987 -90.5118 117.2422 41.0931 32.5917 25.1815 -41.9846 -2.8883 -25.7490 -8.6021 3.9889 -1802.5067 -1019.1371 -595.1106 -23.9937 136.9952 -3.5948 -38.0579 12.0480 16.2466 -561.9279 -398.9542 -325.0757 -19.6308 30.1757 20.3391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF19water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5590951 RMSD=8.361e-09 Dipole=-0.4564313,2.4806436,-1.1379329 Quadrupole=-2.7320958,-6.5619306,9.2940264,8.8640197,2.3205805,0.7551399 PG=C01 [X(B1F3H16O8)] 0 1.5398360927 -1.3977529841 0.5494485393 0 2.2743469546 -2.4337857575 1.1256610019 0 2.2678314512 -0.1906979516 0.6070988426 0 1.2225252323 -1.7172690961 -0.784602005 0 0.269305417 -1.2060017732 1.3196668368 0 0.0424974793 -0.248720931 1.5988577893 0 -0.5728100429 -1.6027215175 0.8811641368 0 2.2096216885 1.1209323656 -0.7443657612 0 -1.6054537943 1.0840443264 -1.8738316716 0 -1.909302458 -2.0270522144 0.281947288 0 -2.4270785632 -1.1952320705 0.4379242968 0 -0.5060816442 1.1237527581 2.0210432087 0 -0.3514359428 1.8353988013 1.3424110307 0 -1.8031563801 -2.0902656669 -0.6766142109 0 -0.1636223245 1.4552795046 2.8608023408 0 1.8459974813 1.7701763745 -1.3689298108 0 2.6025157706 2.1687091522 -1.8169512888 0 -2.2728980566 1.6667917796 -1.4386744889 0 -2.8128348068 2.0428631127 -2.1443479109 0 -0.2605128383 2.9337847171 0.0556087575 0 0.5233939983 2.6437291188 -0.452205846 0 -1.0202729608 2.6346780685 -0.4839761855 0 -0.2089819834 0.1824704665 -2.4348007562 0 -0.0214487934 -0.6162029669 -1.9194425801 0 0.5266845008 0.7808050485 -2.1924956677 0 -3.0382538362 0.3657193629 0.8809755842 0 -2.883095368 0.8553063321 0.0454191323 0 -2.3043248022 0.6517244362 1.4542133544 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5398,-1.3978,.5494;2.2743,-2.4338,1.1257;2.2678,-.1907,.6071;1.2225,-1.7173,-.7846;.2693,-1.206,1.3197;.0425,-.2487,1.5989;-.5728,-1.6027,.8812;2.2096,1.1209,-.7444;-1.6055,1.084,-1.8738;-1.9093,-2.0271,.2819;-2.4271,-1.1952,.4379;-.5061,1.1238,2.021;-.3514,1.8354,1.3424;-1.8032,-2.0903,-.6766;-.1636,1.4553,2.8608;1.846,1.7702,-1.3689;2.6025,2.1687,-1.817;-2.2729,1.6668,-1.4387;-2.8128,2.0429,-2.1443;-.2605,2.9338,.0556;.5234,2.6437,-.4522;-1.0203,2.6347,-.484;-.209,.1825,-2.4348;-.0214,-.6162,-1.9194;.5267,.7808,-2.1925;-3.0383,.3657,.881;-2.8831,.8553,.0454;-2.3043,.6517,1.4542; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 952.8198066920 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0310541064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394593 0.000000 1.410774 2.302258 0.000000 1.408001 2.295393 2.315149 0.000000 1.498083 2.359085 2.352169 2.366003 0.000000 2.159527 3.159047 2.437019 3.038088 1.022632 0.000000 2.148330 2.976029 3.184049 2.451760 1.028994 1.651365 0.000000 2.909698 4.017115 1.884202 3.005223 3.666017 3.473194 4.219309 0.000000 4.682356 6.035308 4.773083 4.126893 4.354017 4.068363 3.984353 3.978926 0.000000 3.516267 4.287214 4.574535 3.322926 2.548984 2.950634 1.524903 5.284757 3.797187 0.000000 3.973646 4.910234 4.804153 3.884160 2.836912 2.888331 1.949569 5.316147 3.348788 0.992142 0.000000 3.565019 4.603105 3.379588 4.350992 2.553607 1.537161 2.955916 3.875892 4.047252 3.862778 3.402085 0.000000 3.828703 5.016737 3.392096 4.429784 3.104183 2.136470 3.475978 3.379958 3.532890 4.297681 3.783003 0.995438 0.000000 3.627451 4.471268 4.672175 3.050498 3.010342 3.460563 2.044046 5.139919 3.398332 0.966490 1.559667 4.392001 4.647020 0.000000 4.047706 4.907060 3.701404 5.027469 3.105631 2.130401 3.665757 4.329124 4.963210 4.671673 4.244854 0.965600 1.576476 5.269941 0.000000 3.716139 4.907114 2.815610 3.590603 4.309541 4.017004 4.721228 0.971504 3.555027 5.589867 5.506137 4.176369 3.490607 5.357111 4.693439 0.000000 4.410078 5.472625 3.399240 4.250994 5.164389 4.905651 5.620161 1.550046 4.345888 6.508939 6.457351 5.048318 4.338029 6.232911 5.481047 0.965335 0.000000 5.280247 6.638373 5.315419 4.908937 4.724848 4.272803 4.354500 4.568699 0.987136 4.091115 3.425869 3.922522 3.384506 3.862237 4.793671 4.120783 4.915758 0.000000 6.167668 7.524145 6.194548 5.680813 5.661635 5.236017 5.240393 5.294806 1.565337 4.823639 4.159591 4.849367 4.273057 4.500716 5.693427 4.730787 5.426698 0.964850 0.000000 4.716710 6.031695 4.056976 4.953550 4.360778 3.549898 4.621575 3.166695 2.992181 5.232556 4.678563 2.683180 1.694278 5.306315 3.172456 2.796548 3.505532 2.808531 3.485383 0.000000 4.286029 5.597915 3.492730 4.429173 4.245530 3.578322 4.583872 2.290771 2.997604 5.317254 4.922930 3.080115 2.153921 5.279574 3.586144 1.831054 2.531980 3.121983 3.788774 0.978017 0.000000 4.886985 6.255780 4.470439 4.905096 4.434745 3.712367 4.474303 3.576513 2.163007 4.807155 4.182967 2.970254 2.102827 4.793236 3.648613 3.121860 3.888258 1.848600 2.514032 0.978699 1.544020 0.000000 3.802790 5.068393 3.940433 2.895061 4.031456 4.064427 3.783504 3.096437 1.754325 3.892788 3.882083 4.563861 4.125505 3.286022 5.446606 2.807104 3.497342 2.730426 3.213327 3.711405 3.244203 3.236855 0.000000 3.023881 4.224564 3.435880 2.011885 3.305182 3.538018 3.020036 3.062045 2.324219 3.224997 3.417530 4.334714 4.093767 2.625255 5.211717 3.079809 3.827719 3.242256 3.861742 4.069446 3.616185 3.691401 0.968835 0.000000 3.645662 4.939441 3.437025 2.950717 4.043381 3.958374 4.041964 2.246118 2.177043 4.465531 4.421374 4.351796 3.791943 3.996136 5.144634 1.843286 2.525151 3.031647 3.570364 3.210759 2.549334 2.957864 0.978734 1.525333 0.000000 4.917179 6.010060 5.342205 5.026652 3.688185 3.222409 3.154865 5.545474 3.187141 2.712696 1.733897 2.878587 3.097075 3.159654 3.656551 5.557921 6.507524 2.767550 3.466440 3.871955 4.433062 3.329191 4.362652 4.231740 4.725178 0.000000 4.989253 6.211623 5.285987 4.915608 3.976220 3.491581 3.475311 5.160435 2.316940 3.051591 2.136988 3.102475 3.008666 3.219316 3.960036 5.020128 5.940150 1.798161 2.492049 3.346359 3.879466 2.629930 3.708784 3.770284 4.079266 0.980777 0.000000 4.449329 5.531054 4.725663 4.802405 3.176920 2.517796 2.899837 5.042779 3.428003 2.950609 2.111672 1.943653 2.286342 3.508576 2.684548 5.142591 6.089240 3.065966 3.891464 3.367649 3.949495 3.055728 4.442420 4.266230 4.618416 0.974193 1.536594 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1613,-.0904,.0467;3.4905,-.4882,.1875;1.9251,1.0944,.7752;1.8582,.101,-1.3149;1.266,-1.1568,.5996;.5378,-.8523,1.2498;.8145,-1.7575,-.1033;.7518,2.4506,.1971;-2.2555,.4115,-1.4245;-.0149,-2.6299,-1.0395;-.9007,-2.5385,-.6021;-.6654,-.573,2.1648;-1.1541,.2615,1.929;-.0955,-2.1711,-1.8863;-.4545,-.5204,3.1056;-.0651,2.8811,-.1048;.1381,3.8212,-.187;-3.0317,.1291,-.8838;-3.8178,.3141,-1.4118;-2.0665,1.5586,1.3326;-1.4097,2.1272,.8834;-2.5419,1.1163,.6003;-.7647,1.0387,-2.1039;-.0028,.4503,-1.995;-.5626,1.7784,-1.4956;-2.2675,-2.196,.4082;-2.6447,-1.4254,-.0671;-1.7956,-1.7936,1.1596; 0.6550878 0.4645108 0.3946103 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559095096932 -936.559095097 1 9.335162686630e+02 -4.124810821388e+03 1.301935550730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. 1 Singlet-A 7.7623 159.73 0.0005 0.000 54 57 0.22620 55 57 0.32870 56 57 0.55502 56 58 -0.10654 -936.273837351 2 Singlet-A 7.7837 159.29 0.0599 0.000 54 57 0.21740 55 57 0.51644 56 57 -0.38876 3 Singlet-A 7.8576 157.79 0.0503 0.000 53 57 0.11304 54 57 0.59773 55 57 -0.30620 4 Singlet-A 8.0037 154.91 0.0567 0.000 53 57 0.65140 53 58 -0.12385 54 57 -0.11573 5 Singlet-A 8.1042 152.99 0.0682 0.000 51 57 0.28496 51 59 -0.10382 52 57 0.59132 53 57 0.12284 6 Singlet-A 8.1326 152.45 0.0400 0.000 51 57 0.60167 52 57 -0.30030 52 58 0.10043 7 Singlet-A 8.2939 149.49 0.0846 0.000 50 57 0.67056 50 60 0.12482 8 Singlet-A 8.7065 142.40 0.0169 0.000 54 58 0.10617 56 57 0.13896 56 58 0.63865 56 59 -0.14635 9 Singlet-A 8.7424 141.82 0.0131 0.000 54 58 0.29658 54 59 -0.16038 55 58 0.50837 55 59 -0.23880 56 58 -0.15999 56 59 -0.11219 10 Singlet-A 8.7826 141.17 0.0082 0.000 55 58 0.12260 56 59 0.54551 56 60 -0.34418 56 61 -0.12467 11 Singlet-A 8.8191 140.59 0.0020 0.000 54 58 0.48350 54 59 -0.30378 55 58 -0.36279 12 Singlet-A 8.8216 140.55 0.0077 0.000 53 58 -0.10931 54 58 0.14093 55 57 0.14201 55 58 0.20086 55 59 0.57740 55 60 -0.14234 55 61 -0.12673 13 Singlet-A 8.8369 140.30 0.0073 0.000 55 60 0.19706 56 59 0.31955 56 60 0.55380 14 Singlet-A 8.8679 139.81 0.0243 0.000 54 59 0.10822 55 59 0.10593 55 60 0.62387 56 60 -0.19213 15 Singlet-A 8.9121 139.12 0.0169 0.000 53 58 -0.20663 53 61 0.10747 54 57 0.10464 54 58 0.30712 54 59 0.47988 54 60 0.13682 54 61 -0.12086 55 59 -0.14251 16 Singlet-A 8.9391 138.70 0.0283 0.000 53 57 0.15729 53 58 0.47492 53 59 0.23781 53 61 -0.24224 54 58 0.11548 54 59 0.25014 55 59 0.10871 56 59 -0.12710 17 Singlet-A 8.9532 138.48 0.0123 0.000 49 57 -0.10668 51 58 0.18449 51 59 -0.12575 52 58 0.22424 52 59 -0.15428 54 59 -0.18317 54 60 0.48441 55 60 0.10463 18 Singlet-A 8.9884 137.94 0.0188 0.000 49 57 0.41954 51 57 -0.11206 51 60 -0.16745 52 58 0.34309 52 59 -0.20724 53 59 0.15618 54 60 -0.18959 19 Singlet-A 8.9990 137.78 0.0296 0.000 48 57 0.11243 49 57 0.26025 51 58 -0.34735 51 59 0.20345 52 57 0.11049 52 60 0.17715 54 60 0.39041 20 Singlet-A 9.0563 136.90 0.0032 0.000 48 57 -0.21241 52 58 -0.16789 53 58 -0.29886 53 59 0.52499 53 61 -0.10343 PT10043.200S Fri May 5 21:07:19 2023 -24.65816 -24.65421 -24.64809 -19.16713 -19.14032 -19.13905 -19.13656 -19.13014 -19.12433 -19.11910 -19.11892 -6.87391 -1.21169 -1.16980 -1.16406 -1.06795 -1.03274 -1.02687 -1.02573 -1.02009 -1.00874 -1.00476 -0.99774 -0.59973 -0.58400 -0.55250 -0.54826 -0.54719 -0.54351 -0.53678 -0.52749 -0.52540 -0.52419 -0.51295 -0.50538 -0.45234 -0.43663 -0.42944 -0.42671 -0.42077 -0.41731 -0.41319 -0.39982 -0.39947 -0.39375 -0.39089 -0.37837 -0.37274 -0.36846 -0.34130 -0.33644 -0.33576 -0.32942 -0.32515 -0.32175 -0.31944 -0.00580 0.02386 0.02486 0.02854 0.05381 0.07194 0.07268 0.08188 0.09573 0.10572 0.11421 0.12075 0.12607 0.13025 0.13994 0.14628 0.15409 0.16542 0.17197 0.17478 0.18206 0.18472 0.18852 0.20096 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5.56251 5.63639 5.65319 5.65859 5.67209 5.67917 5.70662 5.74456 5.76367 6.31312 6.32725 6.33533 6.38645 6.41949 6.43488 6.46367 6.58844 6.62548 14.55214 49.88517 49.90329 49.91863 49.92667 49.92970 49.94272 49.95772 49.97779 66.81771 66.83165 66.84436 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.082771 -0.388896 -0.473135 -0.479249 -0.932180 0.582950 0.549619 0.335137 0.395029 -0.717944 0.416601 -0.779327 0.421738 0.321238 0.355467 -0.711112 0.366758 -0.763569 0.360442 -0.730495 0.385831 0.365169 -0.660070 0.313493 0.367692 -0.702248 0.383154 0.335137 -0.00000 -5.5356 4.3332 0.2168 7.0333 -96.2113 -75.6448 -69.4437 0.5310 8.8967 -0.9987 -15.7780 4.7884 10.9896 0.5310 8.8967 -0.9987 -90.5118 117.2422 41.0931 32.5917 25.1815 -41.9846 -2.8883 -25.7490 -8.6021 3.9889 -1802.5067 -1019.1371 -595.1106 -23.9937 136.9952 -3.5948 -38.0579 12.0480 16.2466 -561.9279 -398.9542 -325.0757 -19.6308 30.1757 20.3391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5590951 RMSD=8.361e-09 PG=C01 [X(B1F3H16O8)] 0 1.5398360927 -1.3977529841 0.5494485393 0 2.2743469546 -2.4337857575 1.1256610019 0 2.2678314512 -0.1906979516 0.6070988426 0 1.2225252323 -1.7172690961 -0.784602005 0 0.269305417 -1.2060017732 1.3196668368 0 0.0424974793 -0.248720931 1.5988577893 0 -0.5728100429 -1.6027215175 0.8811641368 0 2.2096216885 1.1209323656 -0.7443657612 0 -1.6054537943 1.0840443264 -1.8738316716 0 -1.909302458 -2.0270522144 0.281947288 0 -2.4270785632 -1.1952320705 0.4379242968 0 -0.5060816442 1.1237527581 2.0210432087 0 -0.3514359428 1.8353988013 1.3424110307 0 -1.8031563801 -2.0902656669 -0.6766142109 0 -0.1636223245 1.4552795046 2.8608023408 0 1.8459974813 1.7701763745 -1.3689298108 0 2.6025157706 2.1687091522 -1.8169512888 0 -2.2728980566 1.6667917796 -1.4386744889 0 -2.8128348068 2.0428631127 -2.1443479109 0 -0.2605128383 2.9337847171 0.0556087575 0 0.5233939983 2.6437291188 -0.452205846 0 -1.0202729608 2.6346780685 -0.4839761855 0 -0.2089819834 0.1824704665 -2.4348007562 0 -0.0214487934 -0.6162029669 -1.9194425801 0 0.5266845008 0.7808050485 -2.1924956677 0 -3.0382538362 0.3657193629 0.8809755842 0 -2.883095368 0.8553063321 0.0454191323 0 -2.3043248022 0.6517244362 1.4542133544 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5398,-1.3978,.5494;2.2743,-2.4338,1.1257;2.2678,-.1907,.6071;1.2225,-1.7173,-.7846;.2693,-1.206,1.3197;.0425,-.2487,1.5989;-.5728,-1.6027,.8812;2.2096,1.1209,-.7444;-1.6055,1.084,-1.8738;-1.9093,-2.0271,.2819;-2.4271,-1.1952,.4379;-.5061,1.1238,2.021;-.3514,1.8354,1.3424;-1.8032,-2.0903,-.6766;-.1636,1.4553,2.8608;1.846,1.7702,-1.3689;2.6025,2.1687,-1.817;-2.2729,1.6668,-1.4387;-2.8128,2.0429,-2.1443;-.2605,2.9338,.0556;.5234,2.6437,-.4522;-1.0203,2.6347,-.484;-.209,.1825,-2.4348;-.0214,-.6162,-1.9194;.5267,.7808,-2.1925;-3.0383,.3657,.881;-2.8831,.8553,.0454;-2.3043,.6517,1.4542; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 952.8198066920 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0310541064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394593 0.000000 1.410774 2.302258 0.000000 1.408001 2.295393 2.315149 0.000000 1.498083 2.359085 2.352169 2.366003 0.000000 2.159527 3.159047 2.437019 3.038088 1.022632 0.000000 2.148330 2.976029 3.184049 2.451760 1.028994 1.651365 0.000000 2.909698 4.017115 1.884202 3.005223 3.666017 3.473194 4.219309 0.000000 4.682356 6.035308 4.773083 4.126893 4.354017 4.068363 3.984353 3.978926 0.000000 3.516267 4.287214 4.574535 3.322926 2.548984 2.950634 1.524903 5.284757 3.797187 0.000000 3.973646 4.910234 4.804153 3.884160 2.836912 2.888331 1.949569 5.316147 3.348788 0.992142 0.000000 3.565019 4.603105 3.379588 4.350992 2.553607 1.537161 2.955916 3.875892 4.047252 3.862778 3.402085 0.000000 3.828703 5.016737 3.392096 4.429784 3.104183 2.136470 3.475978 3.379958 3.532890 4.297681 3.783003 0.995438 0.000000 3.627451 4.471268 4.672175 3.050498 3.010342 3.460563 2.044046 5.139919 3.398332 0.966490 1.559667 4.392001 4.647020 0.000000 4.047706 4.907060 3.701404 5.027469 3.105631 2.130401 3.665757 4.329124 4.963210 4.671673 4.244854 0.965600 1.576476 5.269941 0.000000 3.716139 4.907114 2.815610 3.590603 4.309541 4.017004 4.721228 0.971504 3.555027 5.589867 5.506137 4.176369 3.490607 5.357111 4.693439 0.000000 4.410078 5.472625 3.399240 4.250994 5.164389 4.905651 5.620161 1.550046 4.345888 6.508939 6.457351 5.048318 4.338029 6.232911 5.481047 0.965335 0.000000 5.280247 6.638373 5.315419 4.908937 4.724848 4.272803 4.354500 4.568699 0.987136 4.091115 3.425869 3.922522 3.384506 3.862237 4.793671 4.120783 4.915758 0.000000 6.167668 7.524145 6.194548 5.680813 5.661635 5.236017 5.240393 5.294806 1.565337 4.823639 4.159591 4.849367 4.273057 4.500716 5.693427 4.730787 5.426698 0.964850 0.000000 4.716710 6.031695 4.056976 4.953550 4.360778 3.549898 4.621575 3.166695 2.992181 5.232556 4.678563 2.683180 1.694278 5.306315 3.172456 2.796548 3.505532 2.808531 3.485383 0.000000 4.286029 5.597915 3.492730 4.429173 4.245530 3.578322 4.583872 2.290771 2.997604 5.317254 4.922930 3.080115 2.153921 5.279574 3.586144 1.831054 2.531980 3.121983 3.788774 0.978017 0.000000 4.886985 6.255780 4.470439 4.905096 4.434745 3.712367 4.474303 3.576513 2.163007 4.807155 4.182967 2.970254 2.102827 4.793236 3.648613 3.121860 3.888258 1.848600 2.514032 0.978699 1.544020 0.000000 3.802790 5.068393 3.940433 2.895061 4.031456 4.064427 3.783504 3.096437 1.754325 3.892788 3.882083 4.563861 4.125505 3.286022 5.446606 2.807104 3.497342 2.730426 3.213327 3.711405 3.244203 3.236855 0.000000 3.023881 4.224564 3.435880 2.011885 3.305182 3.538018 3.020036 3.062045 2.324219 3.224997 3.417530 4.334714 4.093767 2.625255 5.211717 3.079809 3.827719 3.242256 3.861742 4.069446 3.616185 3.691401 0.968835 0.000000 3.645662 4.939441 3.437025 2.950717 4.043381 3.958374 4.041964 2.246118 2.177043 4.465531 4.421374 4.351796 3.791943 3.996136 5.144634 1.843286 2.525151 3.031647 3.570364 3.210759 2.549334 2.957864 0.978734 1.525333 0.000000 4.917179 6.010060 5.342205 5.026652 3.688185 3.222409 3.154865 5.545474 3.187141 2.712696 1.733897 2.878587 3.097075 3.159654 3.656551 5.557921 6.507524 2.767550 3.466440 3.871955 4.433062 3.329191 4.362652 4.231740 4.725178 0.000000 4.989253 6.211623 5.285987 4.915608 3.976220 3.491581 3.475311 5.160435 2.316940 3.051591 2.136988 3.102475 3.008666 3.219316 3.960036 5.020128 5.940150 1.798161 2.492049 3.346359 3.879466 2.629930 3.708784 3.770284 4.079266 0.980777 0.000000 4.449329 5.531054 4.725663 4.802405 3.176920 2.517796 2.899837 5.042779 3.428003 2.950609 2.111672 1.943653 2.286342 3.508576 2.684548 5.142591 6.089240 3.065966 3.891464 3.367649 3.949495 3.055728 4.442420 4.266230 4.618416 0.974193 1.536594 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1613,-.0904,.0467;3.4905,-.4882,.1875;1.9251,1.0944,.7752;1.8582,.101,-1.3149;1.266,-1.1568,.5996;.5378,-.8523,1.2498;.8145,-1.7575,-.1033;.7518,2.4506,.1971;-2.2555,.4115,-1.4245;-.0149,-2.6299,-1.0395;-.9007,-2.5385,-.6021;-.6654,-.573,2.1648;-1.1541,.2615,1.929;-.0955,-2.1711,-1.8863;-.4545,-.5204,3.1056;-.0651,2.8811,-.1048;.1381,3.8212,-.187;-3.0317,.1291,-.8838;-3.8178,.3141,-1.4118;-2.0665,1.5586,1.3326;-1.4097,2.1272,.8834;-2.5419,1.1163,.6003;-.7647,1.0387,-2.1039;-.0028,.4503,-1.995;-.5626,1.7784,-1.4956;-2.2675,-2.196,.4082;-2.6447,-1.4254,-.0671;-1.7956,-1.7936,1.1596; 0.6550878 0.4645108 0.3946103 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= 612 RedAO= T EigKep= 4.63D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565250832197 -936.602504281595 -0.037253449397 -936.602673771689 -0.000169490094 -936.602831332636 -0.000157560948 -936.602840734482 -0.000009401845 -936.602841567144 -0.000000832662 -936.602841594797 -0.000000027654 -936.602841604208 -0.000000009411 -936.602841604191 0.000000000017 -936.602841604 9 9.333924022190e+02 -4.125134083322e+03 1.302338932600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT4160.399S Fri May 5 21:17:54 2023 -24.65600 -24.65198 -24.64621 -19.16513 -19.13999 -19.13854 -19.13609 -19.12981 -19.12418 -19.11908 -19.11884 -6.86327 -1.20762 -1.16647 -1.16079 -1.06568 -1.03175 -1.02581 -1.02453 -1.01900 -1.00768 -1.00372 -0.99668 -0.59620 -0.58167 -0.55103 -0.54700 -0.54530 -0.54241 -0.53479 -0.52607 -0.52439 -0.52293 -0.50984 -0.50253 -0.45179 -0.43577 -0.42860 -0.42542 -0.42015 -0.41691 -0.41285 -0.39910 -0.39891 -0.39322 -0.39072 -0.37757 -0.37267 -0.36796 -0.34125 -0.33652 -0.33576 -0.32964 -0.32537 -0.32194 -0.31973 -0.00639 0.02314 0.02414 0.02761 0.05193 0.07027 0.07109 0.08034 0.09390 0.10324 0.11164 0.11969 0.12379 0.12923 0.13867 0.14416 0.14739 0.16140 0.16896 0.17241 0.17935 0.17997 0.18551 0.19512 0.19846 0.20010 0.20320 0.20714 0.21686 0.21934 0.22744 0.23029 0.23327 0.24413 0.24610 0.25211 0.25284 0.25806 0.25917 0.26535 0.26821 0.27479 0.27851 0.27945 0.28516 0.29127 0.29251 0.30331 0.30455 0.30715 0.31277 0.32180 0.32913 0.33888 0.35421 0.36710 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3.60858 3.63173 3.66829 3.68325 3.78218 3.80806 3.82938 3.85656 3.86806 3.93686 3.97044 3.99313 4.02090 4.03078 4.04278 4.05428 4.08267 4.11057 4.11619 4.12968 4.16614 4.17402 4.18960 4.20992 4.21747 4.23046 4.24947 4.26677 4.29294 4.32306 4.34114 4.35137 4.35824 4.36377 4.37099 4.39829 4.40369 4.61560 4.63162 4.64096 4.64467 4.65006 4.65711 4.66335 4.67317 4.68708 4.70163 4.71092 4.72990 4.73917 4.75695 4.76752 4.77277 4.79584 4.81959 4.83441 4.85339 4.85654 4.87773 4.88418 4.89292 4.90033 4.91441 4.93003 4.95296 4.96524 4.97290 5.02213 5.03308 5.06083 5.06538 5.07595 5.10380 5.12450 5.15261 5.15819 5.17795 5.18531 5.20305 5.20542 5.22197 5.22486 5.25098 5.26249 5.27479 5.28092 5.29009 5.30125 5.30613 5.31181 5.31790 5.32490 5.35614 5.36951 5.37888 5.38583 5.39201 5.40633 5.41013 5.42783 5.43313 5.44136 5.45274 5.46432 5.47228 5.47633 5.47769 5.50224 5.53781 5.54321 5.55922 5.57333 5.58706 5.59555 5.60338 5.61169 5.61690 5.62351 5.63840 5.65196 5.66226 5.68942 5.71765 5.73516 5.73924 5.76067 5.77364 5.79098 5.80078 5.80749 5.84913 5.87496 5.89063 5.90856 5.92878 5.97486 6.09823 6.40309 6.44731 6.47772 6.49924 6.54145 6.57754 6.64278 6.64466 6.64656 6.65356 6.67764 6.70758 6.72023 6.75222 6.76636 6.79245 6.86874 6.88424 6.92349 6.93168 6.94853 6.95465 6.95813 6.97555 7.00635 7.01547 7.02329 7.02904 7.03452 7.06227 7.08015 7.08814 7.10347 7.11741 7.14266 7.15634 7.17705 7.22343 7.35271 7.36079 7.40175 7.43161 7.44268 7.66472 8.03432 8.04069 14.36357 14.37281 14.37886 14.38936 14.39726 14.40165 14.40710 14.41157 14.41814 14.42289 14.42836 14.44004 14.44344 14.45087 14.46456 14.46926 14.47819 14.48522 14.48975 14.49171 14.49925 14.52118 14.53131 14.58225 14.66601 14.67422 14.67614 14.67993 14.69103 14.69901 14.70307 14.76127 14.94084 15.04088 15.04454 15.06314 15.07468 15.08195 15.08764 15.09835 15.98868 19.33393 19.33814 19.35223 19.35962 19.36772 19.38576 19.39095 19.42283 19.44168 19.46038 19.50182 19.55718 19.57758 19.60502 19.62890 50.02513 50.03503 50.04561 50.05727 50.07293 50.08847 50.09435 50.13496 66.97970 67.06273 67.07059 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.187938 -0.538942 -0.376862 -0.472856 -1.094383 0.680328 0.669908 0.347556 0.454654 -0.821218 0.499537 -0.819439 0.499314 0.293554 0.320839 -0.672450 0.330113 -0.761392 0.317804 -0.819626 0.404575 0.396564 -0.735267 0.340886 0.391003 -0.781354 0.418655 0.340561 -0.00000 -5.5841 4.0751 0.2793 6.9186 -95.1498 -74.4630 -68.7751 0.4623 8.6291 -0.9844 -15.6872 4.9996 10.6875 0.4623 8.6291 -0.9844 -90.6122 112.8946 40.4821 31.0998 24.0674 -40.8249 -3.2764 -25.0035 -8.3018 3.9590 -1788.0522 -1004.1613 -589.6239 -21.8212 134.3153 -2.4626 -37.0017 11.3551 15.3296 -555.6789 -396.2634 -322.7088 -18.6417 28.2997 18.3225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6028416 RMSD=8.841e-09 Dipole=-0.5334523,2.4430424,-1.0752549 Quadrupole=-2.7279016,-6.359029,9.0869306,8.8345177,2.134094,0.6883223 PG=C01 [X(B1F3H16O8)] 0 1.5398360927 -1.3977529841 0.5494485393 0 2.2743469546 -2.4337857575 1.1256610019 0 2.2678314512 -0.1906979516 0.6070988426 0 1.2225252323 -1.7172690961 -0.784602005 0 0.269305417 -1.2060017732 1.3196668368 0 0.0424974793 -0.248720931 1.5988577893 0 -0.5728100429 -1.6027215175 0.8811641368 0 2.2096216885 1.1209323656 -0.7443657612 0 -1.6054537943 1.0840443264 -1.8738316716 0 -1.909302458 -2.0270522144 0.281947288 0 -2.4270785632 -1.1952320705 0.4379242968 0 -0.5060816442 1.1237527581 2.0210432087 0 -0.3514359428 1.8353988013 1.3424110307 0 -1.8031563801 -2.0902656669 -0.6766142109 0 -0.1636223245 1.4552795046 2.8608023408 0 1.8459974813 1.7701763745 -1.3689298108 0 2.6025157706 2.1687091522 -1.8169512888 0 -2.2728980566 1.6667917796 -1.4386744889 0 -2.8128348068 2.0428631127 -2.1443479109 0 -0.2605128383 2.9337847171 0.0556087575 0 0.5233939983 2.6437291188 -0.452205846 0 -1.0202729608 2.6346780685 -0.4839761855 0 -0.2089819834 0.1824704665 -2.4348007562 0 -0.0214487934 -0.6162029669 -1.9194425801 0 0.5266845008 0.7808050485 -2.1924956677 0 -3.0382538362 0.3657193629 0.8809755842 0 -2.883095368 0.8553063321 0.0454191323 0 -2.3043248022 0.6517244362 1.4542133544