Gaussian 16 GINC-CIBELES2-229 LAMSABHI Optimization 9Agua-BF3 CONF10 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9931,-1.6953,-.3566;.0769,-2.7211,-.5614;.84,-1.1887,.9462;2.2941,-2.1579,-.5149;.7488,-.6324,-1.3743;-.2459,-.3877,-1.5903;1.3028,.2576,-1.245;-3.6806,.823,2.0599;4.0731,-.333,.4226;-2.2767,-2.2079,.2111;2.0573,1.4501,-1.0393;1.4455,2.0547,-.5546;-1.6109,-.0393,-1.9443;-2.1656,-.6289,-1.3977;2.7333,1.1816,-.3771;-1.8081,.8664,-1.5956;3.8005,.4865,.8488;3.1484,.1993,1.4972;-2.9358,.7776,1.453;-3.0011,-.0928,1.0138;-2.9516,-1.5636,-.0272;-3.7509,-2.0766,-.1842;-2.2352,2.3391,-.8224;-2.6353,1.929,-.0362;-1.3736,2.6614,-.4957;-.3482,1.2161,2.293;.1143,.432,1.9767;-1.2874,1.0407,2.0787;.2462,2.9063,.3126;.0685,2.3313,1.1004;.484,3.7713,.6614; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212105/Gau-12464.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212105/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #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 9Agua-BF3 CONF10 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 19 19 19 20 21 23 23 25 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 29 14 16 21 17 23 18 20 24 28 21 22 24 25 29 27 28 30 30 31 1.3905 1.4062 1.3898 1.4917 1.0468 1.0563 1.4526 1.4261 0.9619 0.963 0.963 0.9872 0.9837 1.7075 0.9767 0.9904 1.8357 1.7677 1.7172 0.9634 0.9772 1.9062 1.7826 1.8026 0.9626 0.9728 0.9762 1.8268 0.9638 0.9793 1.6851 0.9914 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 15 8 8 8 20 20 24 10 10 10 14 14 20 16 16 24 19 27 27 28 12 12 12 25 25 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 24 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 18 20 24 28 24 28 28 14 20 22 20 22 22 24 25 25 23 28 30 30 25 30 31 30 31 31 109.2965 110.7588 108.4971 109.1101 110.9476 108.2278 117.5796 115.5297 109.0673 104.7754 103.4404 105.2239 104.6278 108.7023 103.996 101.4559 103.6421 100.0972 105.8899 125.911 119.1873 101.3856 110.5533 92.2514 103.0236 114.9702 105.4157 91.5717 120.3416 120.4069 96.0097 102.3759 103.3949 161.9572 104.048 100.808 101.5818 109.3397 103.9021 117.3058 96.6002 119.9911 106.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 11 13 11 13 19 23 19 26 5 5 11 13 11 13 19 23 19 26 6 7 12 14 15 16 20 25 28 30 6 7 12 14 15 16 20 25 28 30 13 11 29 21 17 23 21 29 26 29 13 11 29 21 17 23 21 29 26 29 10 8 3 1 1 3 3 1 1 1 10 8 3 1 1 3 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.8491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5406 172.8598 171.1767 171.6033 176.6017 175.747 169.5512 175.7068 174.6454 181.3599 178.6974 183.9238 168.4838 181.1796 186.6072 189.3813 187.7013 173.0125 173.9831 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 6 6 6 16 16 16 6 6 14 14 8 8 8 24 24 24 28 28 28 8 20 28 8 8 20 20 24 24 16 25 16 16 16 24 24 24 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 29 29 21 21 21 21 21 21 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 26 26 26 26 26 26 24 24 29 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 25 30 31 25 30 31 10 20 22 10 20 22 24 25 24 25 10 14 22 10 14 22 10 14 22 23 23 23 27 30 27 30 27 30 19 19 12 30 31 12 30 31 12 25 31 12 25 31 41.3651 172.5057 -78.7134 52.4272 161.6075 -67.2519 -96.3221 13.4787 38.4066 148.2074 -0.7534 110.3305 -135.6282 -24.5443 48.1571 -57.2938 156.0902 50.6393 -42.1875 58.7678 175.5513 -149.2634 -48.3082 68.4753 -20.0659 95.006 -138.4713 -130.81 -15.7381 110.7846 -94.1896 10.408 15.073 119.6706 -107.9407 148.554 23.1247 119.7821 16.2768 -109.1525 25.5831 -77.9223 156.6485 179.7941 -60.822 50.6668 127.1533 -130.0483 2.5134 105.3119 -99.4841 3.3144 42.6441 -61.6326 21.4771 -84.127 164.5774 118.5733 12.9692 -98.3264 -10.9213 99.5584 -136.8862 -117.0232 -6.5435 117.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1087.5591407821 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 124 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00074 0.00093 0.00242 0.00271 0.00361 0.00453 0.00508 0.00518 0.00623 0.00720 0.00881 0.00905 0.01062 0.01168 0.01390 0.01436 0.01596 0.01699 0.02228 0.02519 0.02600 0.02845 0.03100 0.03568 0.03675 0.03902 0.04056 0.04252 0.04586 0.04867 0.04977 0.05218 0.05550 0.05676 0.05795 0.06042 0.06231 0.06404 0.06598 0.06610 0.06958 0.07072 0.07101 0.07368 0.07709 0.07863 0.08320 0.08568 0.08653 0.08818 0.09500 0.09738 0.10375 0.10653 0.11675 0.12213 0.12566 0.12839 0.13361 0.19166 0.23127 0.24949 0.25342 0.29113 0.32368 0.35845 0.38501 0.40868 0.43228 0.45624 0.46127 0.47619 0.48438 0.48560 0.49514 0.50697 0.50735 0.51483 0.51976 0.53683 0.54678 0.55012 0.55264 0.56038 0.56594 0.58847 -3.14396375e-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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65607 2.69854 2.63442 2.80407 1.96382 1.96163 2.81417 2.82703 1.82365 1.82481 1.83446 1.86111 1.85707 3.34084 1.85030 1.86635 3.47994 3.42724 3.34703 1.83322 1.85208 3.52646 3.40423 3.41582 1.82458 1.84657 1.84859 3.49103 1.83234 1.85450 3.27299 1.87116 1.82402 1.90141 1.93924 1.89405 1.89658 1.92619 1.90656 2.04674 2.01710 1.92050 1.82973 1.78688 1.82767 1.81918 1.90751 1.82532 1.95480 1.83052 1.64306 1.85525 2.24826 2.05292 1.90003 1.85150 1.51076 1.64034 2.08857 1.85212 1.49241 2.15837 2.16006 1.61673 1.79122 1.81814 2.86495 1.82606 1.83679 1.80597 1.99034 1.70008 2.05941 1.61899 2.10739 1.85679 3.16690 3.13623 2.96099 2.87004 2.93650 3.06401 3.01617 2.93691 3.09026 2.98553 3.19070 3.10782 3.19210 3.01638 3.24565 3.27228 3.31060 3.24785 3.05099 3.00804 0.54055 2.85092 -1.54177 0.76859 2.65727 -1.31555 -1.83584 0.06431 0.52523 2.42539 0.01798 1.97247 -2.36077 -0.40627 1.56670 -0.28638 -2.85799 1.57211 -0.60054 1.05245 3.00690 -2.43356 -0.78057 1.17388 -0.33838 1.75394 -2.26818 -2.27739 -0.18507 2.07600 -1.58894 0.23466 0.31056 2.13416 -2.06701 2.64295 0.43567 1.71657 0.14334 -2.06394 0.16203 -1.41120 2.66470 -3.00480 -0.71917 1.12787 2.18454 -2.20273 0.09660 1.99250 -1.79109 0.10482 0.43721 -1.37322 0.28029 -1.42236 2.95522 1.91551 0.21286 -1.69274 -0.23619 1.75267 -2.38695 -2.12059 -0.13173 2.01183 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00004 -0.00005 -0.00006 -0.00010 -0.00004 -0.00003 -0.00006 -0.00000 -0.00003 0.00005 -0.00005 0.00004 -0.00005 -0.00001 0.00010 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00005 0.00001 0.00001 -0.00013 0.00008 -0.00013 0.00000 0.00000 0.00019 -0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00000 -0.00003 0.00000 0.00003 -0.00005 0.00004 0.00006 0.00006 0.00004 0.00005 0.00018 0.00002 0.00006 -0.00001 -0.00015 0.00001 0.00032 -0.00048 0.00020 0.00001 -0.00014 -0.00008 -0.00015 0.00000 0.00011 -0.00013 0.00017 0.00007 -0.00023 -0.00001 -0.00014 0.00004 -0.00000 0.00011 0.00011 0.00010 0.00001 -0.00005 -0.00016 0.00003 -0.00006 -0.00009 -0.00002 0.00007 -0.00010 -0.00005 -0.00015 0.00021 0.00022 -0.00011 -0.00004 0.00003 0.00018 -0.00010 0.00012 -0.00016 0.00020 0.00014 0.00003 -0.00002 -0.00011 -0.00007 -0.00009 -0.00005 -0.00007 -0.00002 0.00002 0.00010 0.00003 0.00011 -0.00019 -0.00008 -0.00017 -0.00006 -0.00001 0.00008 0.00005 0.00013 0.00002 0.00002 0.00016 -0.00006 -0.00006 0.00007 0.00025 0.00010 0.00033 0.00003 -0.00012 0.00011 -0.00001 -0.00001 0.00013 0.00012 0.00068 0.00073 0.00078 -0.00002 0.00003 0.00008 0.00013 0.00018 0.00023 0.00001 0.00067 0.00065 -0.00026 -0.00018 0.00001 0.00009 -0.00017 -0.00009 -0.00075 -0.00053 0.00003 -0.00007 -0.00002 0.00008 -0.00002 0.00003 0.00008 0.00019 0.00000 0.00002 0.00013 -0.00006 2.65604 2.69859 2.63437 2.80411 1.96377 1.96162 2.81427 2.82704 1.82364 1.82481 1.83445 1.86112 1.85707 3.34079 1.85031 1.86636 3.47981 3.42732 3.34690 1.83322 1.85209 3.52665 3.40420 3.41581 1.82459 1.84656 1.84860 3.49104 1.83234 1.85451 3.27290 1.87116 1.82401 1.90141 1.93927 1.89405 1.89657 1.92615 1.90656 2.04678 2.01706 1.92054 1.82979 1.78694 1.82771 1.81923 1.90769 1.82534 1.95486 1.83051 1.64291 1.85527 2.24858 2.05244 1.90024 1.85151 1.51062 1.64026 2.08842 1.85213 1.49253 2.15824 2.16023 1.61679 1.79099 1.81813 2.86481 1.82609 1.83679 1.80608 1.99045 1.70018 2.05943 1.61894 2.10723 1.85682 3.16684 3.13614 2.96096 2.87011 2.93640 3.06396 3.01602 2.93713 3.09048 2.98542 3.19066 3.10785 3.19228 3.01628 3.24577 3.27212 3.31080 3.24798 3.05102 3.00801 0.54044 2.85085 -1.54186 0.76855 2.65720 -1.31557 -1.83582 0.06441 0.52526 2.42549 0.01778 1.97239 -2.36094 -0.40633 1.56669 -0.28630 -2.85795 1.57225 -0.60051 1.05247 3.00706 -2.43363 -0.78064 1.17395 -0.33814 1.75404 -2.26784 -2.27736 -0.18519 2.07611 -1.58895 0.23465 0.31069 2.13428 -2.06633 2.64368 0.43645 1.71655 0.14337 -2.06386 0.16216 -1.41102 2.66493 -3.00479 -0.71850 1.12851 2.18429 -2.20291 0.09660 1.99259 -1.79126 0.10473 0.43646 -1.37375 0.28032 -1.42243 2.95520 1.91559 0.21284 -1.69272 -0.23611 1.75285 -2.38695 -2.12057 -0.13161 2.01178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000737 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.521681e-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 R31 R32 R33 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 19 19 19 20 21 23 23 25 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 29 14 16 21 17 23 18 20 24 28 21 22 24 25 29 27 28 30 30 31 1.4055 1.428 1.3941 1.4839 1.0392 1.0381 1.4892 1.496 0.965 0.9656 0.9708 0.9849 0.9827 1.7679 0.9791 0.9876 1.8415 1.8136 1.7712 0.9701 0.9801 1.8661 1.8014 1.8076 0.9655 0.9772 0.9782 1.8474 0.9696 0.9814 1.732 0.9902 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 15 8 8 8 20 20 24 10 10 10 14 14 20 16 16 24 19 27 27 28 12 12 12 25 25 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 24 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 18 20 24 28 24 28 28 14 20 22 20 22 22 24 25 25 23 28 30 30 25 30 31 30 31 31 108.9429 111.1102 108.5208 108.6658 110.3624 109.2379 117.2697 115.5714 110.0364 104.8356 102.3809 104.7177 104.2311 109.2922 104.5832 112.0017 104.8811 94.1404 106.2982 128.8161 117.6236 108.8638 106.0829 86.5602 93.9847 119.6662 106.1187 85.5091 123.6657 123.7625 92.6315 102.6293 104.1718 164.1495 104.6252 105.2404 103.4747 114.0381 97.4075 117.9957 92.7611 120.7446 106.3862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 11 13 11 13 19 23 19 26 5 5 11 13 11 13 19 23 19 6 7 12 14 15 16 20 25 28 30 6 7 12 14 15 16 20 25 28 13 11 29 21 17 23 21 29 26 29 13 11 29 21 17 23 21 29 26 10 8 3 1 1 3 3 1 1 1 10 8 3 1 1 3 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.45 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6928 169.652 164.4413 168.2492 175.5548 172.8137 168.2728 177.0588 171.0582 182.8137 178.0649 182.8937 172.826 185.9619 187.4878 189.6834 186.0879 174.8086 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 6 6 6 16 16 16 6 6 14 14 8 8 8 24 24 24 28 28 28 8 20 28 8 8 20 20 24 24 16 25 16 16 16 24 24 24 27 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 29 29 21 21 21 21 21 21 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 26 26 26 26 26 26 24 24 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 25 30 31 25 30 31 10 20 22 10 20 22 24 25 24 25 10 14 22 10 14 22 10 14 22 23 23 23 27 30 27 30 27 30 19 19 12 30 31 12 30 31 12 25 31 12 25 30.9714 163.3455 -88.337 44.0371 152.2505 -75.3754 -105.186 3.6849 30.0936 138.9645 1.0299 113.0141 -135.2619 -23.2778 89.7653 -16.4083 -163.751 90.0753 -34.4081 60.301 172.2828 -139.4328 -44.7236 67.2581 -19.3879 100.4934 -129.9569 -130.4848 -10.6035 118.9462 -91.0394 13.4449 17.794 122.2784 -118.4307 151.4301 24.9618 98.3522 8.213 -118.2553 9.2835 -80.8556 152.676 -172.1623 -41.2056 64.622 125.1651 -126.2073 5.5345 114.162 -102.6218 6.0057 25.0505 -78.6797 16.0597 -81.4953 169.3218 109.7508 12.1958 -96.9871 -13.5327 100.4205 -136.7621 -121.5011 -7.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0337436894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9931,-1.6953,-.3566;.0769,-2.7211,-.5614;.84,-1.1887,.9462;2.2941,-2.1579,-.5149;.7488,-.6324,-1.3743;-.2459,-.3877,-1.5903;1.3028,.2576,-1.245;-3.6806,.823,2.0599;4.0731,-.333,.4226;-2.2767,-2.2079,.2111;2.0573,1.4501,-1.0393;1.4455,2.0547,-.5546;-1.6109,-.0393,-1.9443;-2.1656,-.6289,-1.3977;2.7333,1.1816,-.3771;-1.8081,.8664,-1.5956;3.8005,.4865,.8488;3.1484,.1993,1.4972;-2.9358,.7776,1.453;-3.0011,-.0928,1.0138;-2.9516,-1.5636,-.0272;-3.7509,-2.0766,-.1842;-2.2352,2.3391,-.8224;-2.6352,1.929,-.0362;-1.3736,2.6614,-.4957;-.3482,1.2161,2.293;.1143,.432,1.9767;-1.2874,1.0407,2.0787;.2462,2.9063,.3126;.0685,2.3313,1.1004;.484,3.7713,.6614; 0.000000 1.390516 0.000000 1.406203 2.281066 0.000000 1.389810 2.288020 2.277856 0.000000 1.491713 2.339847 2.387990 2.335328 0.000000 2.183338 2.570537 2.873080 3.277415 1.046815 0.000000 2.167734 3.292827 2.666000 2.711156 1.056274 1.712883 0.000000 5.833100 5.792304 5.071806 7.156289 5.790586 5.156252 6.006377 0.000000 3.456845 4.758268 3.385217 2.715615 3.790780 4.765360 3.287035 8.008595 0.000000 3.358091 2.529798 3.360472 4.628366 3.761536 3.268410 4.583861 3.817690 6.624236 0.000000 3.390028 4.642105 3.519603 3.653626 2.482165 2.997579 1.426055 6.551467 3.062748 5.807561 0.000000 3.782357 4.967978 3.624755 4.297391 2.894360 3.146134 1.930387 5.884703 3.682462 5.710530 0.987249 0.000000 3.470429 3.457311 3.960185 4.666924 2.498907 1.452561 3.011104 4.589239 6.164152 3.129186 4.061138 3.956932 0.000000 3.492642 3.178934 3.852398 4.796433 2.914438 1.944367 3.583140 4.044556 6.505609 2.256974 4.720512 4.577335 0.976745 0.000000 3.362353 4.724553 3.309740 3.371090 2.867639 3.579119 1.911407 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0.000000 3.009053 3.644959 1.901374 4.092850 3.228659 3.329429 3.110284 3.825674 4.137312 3.693222 3.490699 3.184901 4.038236 3.962675 3.280600 3.873938 3.286712 2.666090 3.151187 3.273179 3.968674 4.886111 4.042223 3.627503 3.618305 0.969633 0.000000 4.117373 4.390660 3.254612 5.378049 4.086846 3.787540 4.057941 2.405947 5.629017 3.717639 4.446846 3.878348 3.915400 3.701837 4.472054 3.496834 4.735475 4.195188 1.801441 2.276833 3.605003 4.474457 3.189482 2.514796 2.971580 0.981360 1.543951 0.000000 4.839727 5.701290 4.358104 5.784364 4.009721 3.864616 3.317999 4.895921 5.127165 5.692940 2.741704 1.767895 4.177191 4.665913 3.116990 3.501262 4.251219 4.287146 4.142879 4.647051 5.647961 6.587370 2.808796 3.100420 1.847376 2.709799 3.073069 3.055229 0.000000 4.425423 5.226235 3.720557 5.445437 3.873154 3.764711 3.312057 4.247023 4.830845 5.141341 2.981845 2.134777 4.151239 4.450828 3.127280 3.551035 3.895894 3.783908 3.531452 4.048091 5.132053 6.079566 2.960288 2.934094 2.137634 1.731991 2.196112 2.180591 0.990176 0.000000 5.704482 6.612028 5.112222 6.581364 4.922035 4.823821 4.162374 5.411671 5.471882 6.590781 3.344213 2.378892 5.112237 5.593752 3.604934 4.386371 4.597043 4.782055 4.766110 5.384617 6.521456 7.454369 3.446510 3.733395 2.483463 3.219121 3.721281 3.637012 0.965228 1.565684 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4782,-1.3753,-.093;.7326,-2.5582,.0497;1.3712,-.612,1.1091;2.824,-1.6552,-.3255;.9326,-.6098,-1.2411;-.0833,-.7057,-1.4376;1.2108,.3892,-1.2863;-3.6609,-.0832,2.0679;4.0656,1.4175,.8775;-1.1371,-2.6532,.5274;1.6329,1.8243,-1.3079;.8348,2.3262,-1.0232;-1.5204,-.8712,-1.7915;-1.865,-1.4903,-1.1158;2.2463,1.8751,-.5418;-1.9984,-.0242,-1.6196;3.142,1.6602,1.0205;2.697,.8273,1.2424;-3.0086,-.0131,1.3602;-2.756,-.9309,1.127;-2.0838,-2.4594,.4348;-2.5369,-3.3111,.4742;-2.8956,1.4024,-1.0748;-3.0809,1.0077,-.2004;-2.1829,2.0492,-.8995;-.6193,1.3289,1.8254;.0577,.6766,1.588;-1.4703,.8506,1.7246;-.6714,2.9536,-.3427;-.6368,2.4638,.5172;-.7118,3.8919,-.1201; 0.5324584 0.4220840 0.3168944 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.45D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 -3.17225415e+00 1.88021327e-01 2.35181528e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002117220 0.005605689 -0.004696053 -0.007928113 -0.006069113 -0.001903722 -0.001507208 0.005710793 0.008222565 0.009590933 -0.002281226 -0.001158426 -0.000073439 0.001065492 -0.000788473 0.003644308 -0.001617569 0.001681440 -0.001923227 -0.004177674 0.000063412 -0.002512638 0.000533377 0.002263888 0.001803486 -0.003335324 -0.002084274 0.004054967 -0.003018578 0.000826459 0.001928512 0.002402843 -0.001221695 -0.000360396 0.000809992 0.000276092 -0.001591770 0.000560800 -0.002217203 -0.001386932 -0.001427853 0.001648110 0.000797279 0.000248327 0.000255223 -0.000232077 0.000342273 -0.000482797 0.001040692 0.002878955 -0.000250825 -0.002732497 -0.000699349 0.003095877 0.001772596 0.002470600 -0.001260737 -0.000421994 -0.002623024 -0.001600116 0.000845504 0.003526371 -0.000663562 -0.003345172 -0.001531556 -0.000534858 -0.001333911 0.001337450 -0.002370363 -0.001486323 -0.001716900 0.003029522 0.002862045 0.001460017 0.000755574 0.000760513 0.002029024 0.002242477 0.003194041 -0.005134776 -0.001929992 -0.003076028 -0.000218692 -0.000660301 -0.000537840 -0.000054155 -0.001930742 -0.000480767 0.000121603 0.000754705 0.000752675 0.002802186 0.000638797 0.009590933 0.002686011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04354234800 -1013.04354263305 -0.000000285052 -1013.04354263399 -0.000000000940 -1013.04354263613 -0.000000002131 -1013.04354263620 -0.000000000078 -1013.04354264 5 1.009743743651e+03 -4.592915526319e+03 1.473872364994e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119452.500S Fri Sep 30 03:32:43 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.017853 -0.435570 -0.449853 -0.436712 -0.973014 0.609252 0.563612 0.357866 0.299592 0.322837 -0.862780 0.455634 -0.806587 0.385776 0.423825 0.420685 -0.570999 0.298941 -0.748277 0.408563 -0.655917 0.350373 -0.717521 0.347992 0.380630 -0.691711 0.320465 0.398965 -0.766691 0.407665 0.345108 -0.00000 -24.66058 -24.65829 -24.64953 -19.16104 -19.14265 -19.13427 -19.13353 -19.13024 -19.12794 -19.12663 -19.12138 -19.11661 -6.87492 -1.21353 -1.17167 -1.16617 -1.06152 -1.03473 -1.02829 -1.02389 -1.01855 -1.01697 -1.00840 -1.00329 -0.99707 -0.59834 -0.58185 -0.55652 -0.55215 -0.54556 -0.54289 -0.53835 -0.53219 -0.53041 -0.52696 -0.52288 -0.51275 -0.50403 -0.44598 -0.44113 -0.43451 -0.42893 -0.42058 -0.41712 -0.41081 -0.40872 -0.40210 -0.39697 -0.39588 -0.38754 -0.38072 -0.37525 -0.37029 -0.33972 -0.33533 -0.33236 -0.33044 -0.32757 -0.32630 -0.32253 -0.31769 -0.00505 0.01579 0.02510 0.03482 0.05592 0.05952 0.07802 0.07899 0.09215 0.10077 0.11256 0.11863 0.12067 0.12637 0.13188 0.13665 0.14616 0.15339 0.16029 0.16265 0.17113 0.17393 0.17708 0.18279 0.18913 0.19446 0.19629 0.20316 0.21094 0.21161 0.21819 0.22336 0.22850 0.23026 0.23893 0.24122 0.24514 0.25014 0.25232 0.25693 0.26600 0.26998 0.27215 0.27518 0.28122 0.28511 0.28936 0.29221 0.29445 0.30118 0.30307 0.30700 0.31408 0.32510 0.32871 0.34150 0.34574 0.35982 0.36461 0.36735 0.38600 0.39076 0.39933 0.41676 0.42973 0.44734 0.44973 0.46292 0.46870 0.48191 0.48318 0.49819 0.50899 0.52156 0.53444 0.53751 0.54298 0.54927 0.56152 0.56488 0.57029 0.57640 0.58129 0.59298 0.61376 0.61985 0.62532 0.64523 0.66106 0.66768 0.67384 0.67808 0.70390 0.71610 0.71666 0.79276 0.92601 0.94076 0.95221 0.96304 0.97316 0.98907 0.99286 1.00247 1.00660 1.01829 1.03321 1.03702 1.04647 1.04895 1.05359 1.06027 1.06928 1.07750 1.07999 1.09024 1.09416 1.10646 1.10992 1.12201 1.12931 1.14523 1.15466 1.17536 1.18657 1.23411 1.24838 1.26001 1.26585 1.27815 1.29074 1.30200 1.30741 1.31751 1.31908 1.32591 1.33386 1.34126 1.35160 1.36173 1.36392 1.38310 1.38380 1.39250 1.40026 1.40977 1.42407 1.43136 1.44489 1.45059 1.46232 1.47375 1.47859 1.48575 1.50880 1.52295 1.52729 1.55091 1.56291 1.57270 1.58118 1.59549 1.60341 1.60570 1.61218 1.63801 1.64824 1.67257 1.69453 1.69906 1.71502 1.72560 1.73191 1.74598 1.76077 1.77917 1.78623 1.80669 1.83572 1.86797 1.89063 1.97495 2.00531 2.01558 2.03421 2.04212 2.05073 2.09043 2.15313 2.16937 2.19432 2.20495 2.22612 2.24402 2.27313 2.29281 2.31617 2.32343 2.34259 2.37103 2.37253 2.39118 2.39756 2.44432 2.46672 2.46935 2.54001 2.57229 2.57911 2.61322 2.66181 2.68837 2.69809 2.71560 2.72815 2.73819 2.75504 2.78909 2.80489 2.81425 2.81951 2.85594 2.90388 2.92697 3.07317 3.08430 3.08829 3.09578 3.10442 3.11480 3.12042 3.12994 3.13747 3.14865 3.16013 3.16545 3.17266 3.18313 3.20188 3.21109 3.24698 3.26374 3.30137 3.30474 3.31911 3.32485 3.33910 3.34001 3.35703 3.35940 3.47975 3.61617 3.67209 3.68961 3.70459 3.71078 3.72787 3.73651 3.76556 3.77088 3.79435 3.80570 3.81102 3.82904 3.83467 3.84113 3.88360 3.89515 3.90925 3.91520 3.91861 3.92609 3.92770 3.94377 3.94564 3.95150 3.96984 3.97113 4.08453 4.23150 4.24565 4.37843 4.64304 4.65222 4.98513 5.00024 5.00925 5.02175 5.02835 5.05191 5.06812 5.07983 5.09688 5.36795 5.37209 5.40709 5.42004 5.44022 5.45119 5.47588 5.49742 5.57331 5.61954 5.63006 5.66284 5.67220 5.69510 5.70763 5.73275 5.74822 5.80873 6.32240 6.33496 6.35322 6.41832 6.43302 6.44500 6.52431 6.63533 6.64847 14.55591 49.87237 49.88229 49.90024 49.90182 49.91816 49.93050 49.95652 49.96204 49.98046 66.82361 66.84078 66.85577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.038739 -0.450093 -0.433062 -0.414603 -0.966168 0.635430 0.567554 0.362657 0.317762 0.331224 -0.813775 0.423833 -0.796205 0.381463 0.408800 0.403762 -0.644700 0.318373 -0.755898 0.407718 -0.691796 0.359302 -0.736432 0.364368 0.380877 -0.702110 0.314849 0.399606 -0.746778 0.391302 0.344000 -0.00000 -2.14596660e+00 -1.89876128e-01 2.04026500e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4545 -0.4826 5.1858 7.5417 -74.9833 -72.0027 -96.4953 18.5451 -12.5933 -4.4780 6.1771 9.1577 -15.3349 18.5451 -12.5933 -4.4780 7.8260 5.0782 24.6402 -65.9307 -26.1935 77.1847 -11.9132 -21.6538 14.1203 -0.3045 -1742.6967 -1110.5548 -765.5639 252.9603 -162.2008 95.9307 -33.6917 -71.8274 -36.9008 -590.9509 -446.2153 -422.9747 4.1415 -38.8965 -12.6295 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0435426 5.901E-9 7.935E-6 13.6469937,-2.120676,-11.5263176,13.0881558,-7.1438925,1.8537076 C01 [X(B1F3H18O9)] -2.1438395 0.1516407 2.0456941 -0.000010509 -0.000023213 -0.000006962 0.000017568 0.000012850 0.000004957 0.000000551 0.000006205 0.000017678 0.000002262 0.000001249 0.000008845 -0.000007907 0.000017957 0.000001196 0.000007524 -0.000012059 -0.000000620 0.000009804 -0.000008949 0.000001694 0.000000866 0.000000976 -0.000001902 -0.000002456 -0.000003381 0.000002660 0.000007548 0.000003252 -0.000000250 -0.000010716 -0.000000165 0.000012022 0.000006068 0.000001782 -0.000001049 0.000010069 0.000009176 -0.000006647 0.000006334 -0.000012932 0.000000036 0.000006348 -0.000006925 0.000001973 0.000002258 0.000003326 -0.000005682 -0.000009057 0.000016831 0.000017923 0.000002043 -0.000004631 0.000004462 -0.000008062 -0.000002457 -0.000011530 0.000002470 -0.000006445 -0.000000145 -0.000011815 0.000005202 -0.000001206 0.000000948 -0.000007907 -0.000010105 -0.000010743 0.000000850 0.000000128 0.000001922 0.000008104 -0.000016309 0.000005911 -0.000012191 -0.000005621 -0.000008870 0.000006398 -0.000004368 -0.000000463 -0.000003620 0.000003089 -0.000003368 0.000005033 -0.000000269 0.000009496 0.000006835 -0.000002168 -0.000006595 -0.000003797 -0.000000480 -0.000009430 0.000002647 -0.000001351 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.928,-1.7009,-.3899;-.1598,-2.59,-.4296;1.0409,-1.1652,.929;2.1191,-2.3502,-.7111;.6842,-.6136,-1.3697;-.304,-.3448,-1.5465;1.2681,.2363,-1.2504;-3.5805,.7648,2.1288;4.2474,-.0931,.9641;-1.973,-2.1657,.0853;2.127,1.4425,-1.0373;1.5244,2.1149,-.6441;-1.7093,.0209,-1.8766;-2.2503,-.5638,-1.3073;2.7053,1.1607,-.2944;-1.8957,.9324,-1.5452;3.4465,.4026,1.1771;2.7533,-.2703,1.2659;-2.9227,.7455,1.423;-2.971,-.1495,1.0264;-2.8056,-1.6671,.0586;-3.5079,-2.323,-.0351;-2.3032,2.4527,-.7328;-2.6265,1.9915,.0658;-1.4258,2.7974,-.4716;-.2422,1.1528,2.035;.1966,.3706,1.6664;-1.1986,.9961,1.8809;.2813,3.061,.1836;.1363,2.4437,.9441;.5374,3.9093,.5664; Gaussian 16 GINC-CIBELES2-229 LAMSABHI Optimization 9Agua-BF3 CONF10 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.928,-1.7009,-.3899;-.1598,-2.59,-.4296;1.0409,-1.1652,.929;2.1191,-2.3502,-.7111;.6842,-.6136,-1.3697;-.304,-.3448,-1.5465;1.2681,.2363,-1.2504;-3.5805,.7648,2.1288;4.2474,-.0931,.9641;-1.973,-2.1657,.0853;2.127,1.4425,-1.0373;1.5244,2.1149,-.6441;-1.7093,.0209,-1.8766;-2.2503,-.5638,-1.3073;2.7053,1.1607,-.2944;-1.8957,.9324,-1.5452;3.4465,.4026,1.177;2.7533,-.2703,1.2659;-2.9227,.7455,1.423;-2.971,-.1495,1.0264;-2.8056,-1.6671,.0586;-3.5079,-2.323,-.0351;-2.3032,2.4527,-.7328;-2.6265,1.9915,.0658;-1.4258,2.7974,-.4716;-.2422,1.1528,2.035;.1966,.3706,1.6664;-1.1986,.9961,1.8809;.2813,3.061,.1836;.1363,2.4437,.9441;.5374,3.9093,.5664; Optimization 9Agua-BF3 CONF10 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 19 19 19 20 21 23 23 25 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 29 14 16 21 17 23 18 20 24 28 21 22 24 25 29 27 28 30 30 31 1.4055 1.428 1.3941 1.4839 1.0392 1.0381 1.4892 1.496 0.965 0.9656 0.9708 0.9849 0.9827 1.7679 0.9791 0.9876 1.8415 1.8136 1.7712 0.9701 0.9801 1.8661 1.8014 1.8076 0.9655 0.9772 0.9782 1.8474 0.9696 0.9814 1.732 0.9902 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 15 8 8 8 20 20 24 10 10 10 14 14 20 16 16 24 19 27 27 28 12 12 12 25 25 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 24 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 18 20 24 28 24 28 28 14 20 22 20 22 22 24 25 25 23 28 30 30 25 30 31 30 31 31 108.9429 111.1102 108.5208 108.6658 110.3624 109.2379 117.2697 115.5714 110.0364 104.8356 102.3809 104.7177 104.2311 109.2922 104.5832 112.0017 104.8811 94.1404 106.2982 128.8161 117.6236 108.8638 106.0829 86.5602 93.9847 119.6662 106.1187 85.5091 123.6657 123.7625 92.6315 102.6293 104.1718 164.1495 104.6252 105.2404 103.4747 114.0381 97.4075 117.9957 92.7611 120.7446 106.3862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 11 13 11 13 19 23 19 26 5 5 11 13 11 13 19 23 19 26 6 7 12 14 15 16 20 25 28 30 6 7 12 14 15 16 20 25 28 30 13 11 29 21 17 23 21 29 26 29 13 11 29 21 17 23 21 29 26 29 10 8 3 1 1 3 3 1 1 1 10 8 3 1 1 3 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.45 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6928 169.652 164.4413 168.2492 175.5548 172.8137 168.2728 177.0588 171.0582 182.8137 178.0649 182.8937 172.826 185.9619 187.4878 189.6834 186.0879 174.8086 172.3478 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 6 6 6 16 16 16 6 6 14 14 8 8 8 24 24 24 28 28 28 8 20 28 8 8 20 20 24 24 16 25 16 16 16 24 24 24 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 29 29 21 21 21 21 21 21 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 26 26 26 26 26 26 24 24 29 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 25 30 31 25 30 31 10 20 22 10 20 22 24 25 24 25 10 14 22 10 14 22 10 14 22 23 23 23 27 30 27 30 27 30 19 19 12 30 31 12 30 31 12 25 31 12 25 31 30.9714 163.3455 -88.337 44.0371 152.2505 -75.3754 -105.186 3.6849 30.0936 138.9645 1.0299 113.0141 -135.2619 -23.2778 89.7653 -16.4083 -163.751 90.0753 -34.4081 60.301 172.2828 -139.4328 -44.7236 67.2581 -19.3879 100.4934 -129.9569 -130.4848 -10.6035 118.9462 -91.0394 13.4449 17.794 122.2784 -118.4307 151.4301 24.9618 98.3522 8.213 -118.2553 9.2835 -80.8556 152.676 -172.1623 -41.2056 64.622 125.1651 -126.2073 5.5345 114.162 -102.6218 6.0057 25.0505 -78.6797 16.0597 -81.4953 169.3218 109.7508 12.1958 -96.9871 -13.5327 100.4205 -136.7621 -121.5011 -7.5478 115.2695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00052 0.00089 0.00111 0.00162 0.00186 0.00220 0.00284 0.00296 0.00367 0.00376 0.00451 0.00477 0.00535 0.00572 0.00603 0.00678 0.00753 0.00758 0.00817 0.00848 0.00866 0.00916 0.01001 0.01051 0.01110 0.01137 0.01200 0.01232 0.01256 0.01324 0.01369 0.01428 0.01468 0.01579 0.01618 0.01745 0.01874 0.01977 0.02114 0.02119 0.02209 0.02332 0.02404 0.02987 0.03055 0.03539 0.04066 0.04504 0.05075 0.05134 0.05485 0.05557 0.05829 0.05906 0.06865 0.07814 0.08478 0.09152 0.10209 0.14067 0.16919 0.19726 0.21339 0.25915 0.27355 0.28819 0.33227 0.37332 0.39048 0.39711 0.42271 0.42861 0.43694 0.45011 0.45961 0.46545 0.47195 0.47812 0.48986 0.49856 0.50143 0.50595 0.52614 0.52648 0.52738 0.52787 Angle between quadratic step and forces= 68.35 degrees. 1 2 3 0.00092569 0.00000102 0.00000000 0.00000109 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65607 2.69854 2.63442 2.80407 1.96382 1.96163 2.81417 2.82703 1.82365 1.82481 1.83446 1.86111 1.85707 3.34084 1.85030 1.86635 3.47994 3.42724 3.34703 1.83322 1.85208 3.52646 3.40423 3.41582 1.82458 1.84657 1.84859 3.49103 1.83234 1.85450 3.27299 1.87116 1.82402 1.90141 1.93924 1.89405 1.89658 1.92619 1.90656 2.04674 2.01710 1.92050 1.82973 1.78688 1.82767 1.81918 1.90751 1.82532 1.95480 1.83052 1.64306 1.85525 2.24826 2.05292 1.90003 1.85150 1.51076 1.64034 2.08857 1.85212 1.49241 2.15837 2.16006 1.61673 1.79122 1.81814 2.86495 1.82606 1.83679 1.80597 1.99034 1.70008 2.05941 1.61899 2.10739 1.85679 3.16690 3.13623 2.96099 2.87004 2.93650 3.06401 3.01617 2.93691 3.09026 2.98553 3.19070 3.10782 3.19210 3.01638 3.24565 3.27228 3.31060 3.24785 3.05099 3.00804 0.54055 2.85092 -1.54177 0.76859 2.65727 -1.31555 -1.83584 0.06431 0.52523 2.42539 0.01798 1.97247 -2.36077 -0.40627 1.56670 -0.28638 -2.85799 1.57211 -0.60054 1.05245 3.00690 -2.43356 -0.78057 1.17388 -0.33838 1.75394 -2.26818 -2.27739 -0.18507 2.07600 -1.58894 0.23466 0.31056 2.13416 -2.06701 2.64295 0.43567 1.71657 0.14334 -2.06394 0.16203 -1.41120 2.66470 -3.00480 -0.71917 1.12787 2.18454 -2.20273 0.09660 1.99250 -1.79109 0.10482 0.43721 -1.37322 0.28029 -1.42236 2.95522 1.91551 0.21286 -1.69274 -0.23619 1.75267 -2.38695 -2.12059 -0.13173 2.01183 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 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-0.00012 -0.00010 0.00004 0.00177 -0.00239 0.00065 0.00013 -0.00056 -0.00053 -0.00077 -0.00003 0.00029 -0.00114 0.00143 0.00016 -0.00089 0.00002 -0.00056 0.00003 0.00036 0.00017 0.00070 -0.00029 0.00123 -0.00059 -0.00148 0.00001 0.00010 -0.00008 -0.00039 0.00031 0.00001 -0.00006 -0.00003 0.00077 0.00058 0.00012 0.00007 0.00002 0.00072 0.00002 -0.00055 -0.00018 0.00085 -0.00019 0.00050 0.00013 -0.00046 -0.00005 -0.00046 -0.00006 -0.00040 0.00000 -0.00045 -0.00023 -0.00008 0.00014 -0.00021 -0.00010 -0.00062 -0.00051 -0.00042 -0.00003 -0.00011 0.00029 0.00059 -0.00015 0.00011 0.00062 -0.00013 0.00013 0.00041 -0.00032 0.00122 0.00003 -0.00071 0.00084 0.00030 0.00032 0.00021 0.00023 0.00331 0.00382 0.00474 0.00013 0.00063 0.00156 0.00067 0.00118 0.00210 -0.00277 0.00023 0.00020 -0.00191 -0.00129 -0.00047 0.00015 -0.00104 -0.00043 -0.00068 0.00020 -0.00042 0.00004 0.00070 -0.00029 0.00017 0.00083 -0.00007 0.00060 -0.00131 -0.00028 0.00039 -0.00152 2.65598 2.69864 2.63442 2.80407 1.96377 1.96166 2.81423 2.82680 1.82365 1.82483 1.83447 1.86108 1.85710 3.34104 1.85033 1.86634 3.47988 3.42702 3.34715 1.83323 1.85207 3.52760 3.40401 3.41595 1.82459 1.84648 1.84862 3.49094 1.83236 1.85453 3.27259 1.87120 1.82402 1.90141 1.93926 1.89408 1.89653 1.92616 1.90658 2.04690 2.01715 1.92061 1.82996 1.78684 1.82783 1.81898 1.90787 1.82535 1.95312 1.83040 1.64296 1.85529 2.25003 2.05053 1.90068 1.85162 1.51020 1.63981 2.08780 1.85209 1.49271 2.15723 2.16150 1.61688 1.79033 1.81816 2.86439 1.82609 1.83715 1.80615 1.99104 1.69979 2.06065 1.61840 2.10591 1.85680 3.16700 3.13615 2.96060 2.87035 2.93652 3.06395 3.01613 2.93769 3.09084 2.98565 3.19077 3.10783 3.19281 3.01641 3.24509 3.27210 3.31145 3.24766 3.05149 3.00817 0.54009 2.85086 -1.54224 0.76853 2.65687 -1.31555 -1.83629 0.06408 0.52516 2.42553 0.01777 1.97236 -2.36138 -0.40678 1.56628 -0.28641 -2.85810 1.57240 -0.59994 1.05230 3.00701 -2.43294 -0.78070 1.17401 -0.33797 1.75362 -2.26695 -2.27736 -0.18577 2.07684 -1.58864 0.23498 0.31077 2.13439 -2.06370 2.64677 0.44041 1.71670 0.14398 -2.06239 0.16270 -1.41002 2.66680 -3.00756 -0.71894 1.12806 2.18263 -2.20402 0.09613 1.99265 -1.79213 0.10439 0.43654 -1.37302 0.27987 -1.42233 2.95592 1.91523 0.21303 -1.69191 -0.23626 1.75327 -2.38826 -2.12087 -0.13134 2.01031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004561 0.000926 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.211926e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1096.2787503438 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0347529536 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.405532 0.000000 1.428003 2.306042 0.000000 1.394077 2.308764 2.292796 0.000000 1.483851 2.345701 2.390735 2.347006 0.000000 2.166755 2.511852 2.934285 3.254358 1.039209 0.000000 2.146876 3.271213 2.601107 2.775780 1.038051 1.701970 0.000000 5.722799 5.431531 5.149919 7.089020 5.685707 5.047289 5.933602 0.000000 3.928951 5.253653 3.381171 3.525683 4.291217 5.204034 3.726837 7.960466 0.000000 2.976202 1.932058 3.285805 4.172996 3.403887 2.960421 4.249506 3.917616 6.615254 0.000000 3.426007 4.675450 3.441751 3.806625 2.533727 3.059954 1.495999 6.561967 3.295407 5.575745 0.000000 3.870489 5.001884 3.669766 4.504994 2.945720 3.194892 1.990591 5.964211 3.857020 5.575566 0.984859 0.000000 3.482930 3.363309 4.103897 4.651606 2.527524 1.489194 3.050148 4.483085 6.600419 2.949526 4.176448 4.044824 0.000000 3.498037 3.040692 4.024218 4.757950 2.935530 1.973150 3.608639 3.916804 6.899335 2.140551 4.822733 4.675824 0.979138 0.000000 3.369952 4.721768 3.110709 3.583754 2.896467 3.590289 1.958105 6.748361 2.352421 5.752866 0.982719 1.558030 4.826129 5.343945 0.000000 4.030247 4.082351 4.375531 5.252627 3.012785 2.040821 3.252863 4.045364 6.714653 3.501802 4.086629 3.729247 0.987629 1.555984 4.773490 0.000000 3.636307 4.954071 2.882081 3.592333 3.892214 4.694972 3.265887 7.100447 0.965648 6.095836 2.779518 3.153290 6.004434 6.289617 1.813617 6.019213 0.000000 2.849595 4.091791 1.961342 2.938888 3.368378 4.154834 2.965582 6.475617 1.534508 5.227326 2.937744 3.293533 5.465855 5.634148 2.117629 5.564397 0.970097 0.000000 4.909131 4.710769 4.427742 6.289496 4.759823 4.106640 4.996930 0.965033 7.233593 3.341578 5.660266 5.091646 3.589485 3.101698 5.898871 3.146362 6.383224 5.768380 0.000000 4.428902 3.997366 4.139603 5.811317 4.395127 3.710971 4.827299 1.556504 7.218904 2.438578 5.725648 5.303451 3.169929 2.477337 5.973417 2.989989 6.442986 5.730617 0.980081 0.000000 3.760562 2.844278 3.975517 5.031042 3.915101 3.253131 4.683063 3.286449 7.282986 0.970753 5.933017 5.791873 2.792166 1.841507 6.204092 3.187102 6.680053 5.857492 2.774165 1.807575 0.000000 4.493330 3.381756 4.791813 5.667514 4.719781 4.057426 5.553097 3.771302 8.131145 1.547593 6.850926 6.737181 3.481369 2.508920 7.127914 3.934130 7.567163 6.716355 3.447356 2.477789 0.965528 0.000000 5.273561 5.487670 5.199328 6.528727 4.328033 3.533360 4.234859 3.559406 7.229854 4.701822 4.554103 3.843456 2.752122 3.071135 5.191000 1.771171 6.396047 6.080905 2.818794 3.211248 4.225083 4.974462 0.000000 5.145496 5.226891 4.915217 6.478768 4.450572 3.667670 4.469970 2.582897 7.238985 4.208288 4.910570 4.212901 2.914987 2.925150 5.408128 2.061750 6.375014 5.958035 1.866124 2.371846 3.663060 4.404844 0.977160 0.000000 5.077608 5.534348 4.873211 6.254703 4.110186 3.505339 3.797732 3.941660 6.526986 5.024124 3.844251 3.032985 3.124632 3.560346 4.447052 2.202642 5.673850 5.467584 3.168706 3.649135 4.702888 5.544796 0.978232 1.542673 0.000000 3.923406 4.482187 2.870965 5.038636 3.945956 3.882547 3.730296 3.362138 4.780734 4.220141 3.890499 3.350217 4.328334 4.260301 3.756838 3.949776 3.860743 3.404350 2.779574 3.187446 4.292942 5.199222 3.687583 3.204109 3.223172 0.000000 3.009053 3.644959 1.901374 4.092850 3.228659 3.329429 3.110284 3.825674 4.137312 3.693222 3.490699 3.184901 4.038236 3.962675 3.280600 3.873938 3.286712 2.666090 3.151187 3.273179 3.968674 4.886111 4.042223 3.627503 3.618305 0.969633 0.000000 4.117373 4.390660 3.254612 5.378049 4.086846 3.787540 4.057941 2.405947 5.629017 3.717639 4.446846 3.878348 3.915400 3.701837 4.472054 3.496834 4.735475 4.195188 1.801441 2.276833 3.605003 4.474457 3.189482 2.514796 2.971580 0.981360 1.543951 0.000000 4.839727 5.701290 4.358104 5.784364 4.009721 3.864616 3.317999 4.895921 5.127165 5.692940 2.741704 1.767895 4.177191 4.665913 3.116990 3.501262 4.251219 4.287146 4.142879 4.647051 5.647961 6.587370 2.808796 3.100420 1.847376 2.709799 3.073069 3.055229 0.000000 4.425423 5.226235 3.720557 5.445437 3.873154 3.764711 3.312057 4.247023 4.830845 5.141341 2.981845 2.134777 4.151239 4.450828 3.127280 3.551035 3.895894 3.783908 3.531452 4.048091 5.132053 6.079566 2.960288 2.934094 2.137634 1.731991 2.196112 2.180591 0.990176 0.000000 5.704482 6.612028 5.112222 6.581364 4.922035 4.823821 4.162374 5.411671 5.471882 6.590781 3.344213 2.378892 5.112237 5.593752 3.604934 4.386371 4.597043 4.782055 4.766110 5.384617 6.521456 7.454369 3.446510 3.733395 2.483463 3.219121 3.721281 3.637012 0.965228 1.565684 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4782,-1.3753,-.093;.7326,-2.5582,.0497;1.3712,-.612,1.1091;2.824,-1.6552,-.3255;.9326,-.6098,-1.2411;-.0833,-.7057,-1.4376;1.2108,.3892,-1.2863;-3.6609,-.0832,2.0679;4.0656,1.4175,.8775;-1.1371,-2.6532,.5274;1.6329,1.8243,-1.3079;.8348,2.3262,-1.0232;-1.5204,-.8712,-1.7915;-1.865,-1.4903,-1.1158;2.2463,1.8751,-.5418;-1.9984,-.0242,-1.6196;3.142,1.6602,1.0205;2.697,.8273,1.2424;-3.0086,-.0131,1.3602;-2.756,-.9309,1.127;-2.0838,-2.4594,.4348;-2.5369,-3.3111,.4742;-2.8956,1.4024,-1.0748;-3.0809,1.0077,-.2004;-2.1829,2.0492,-.8995;-.6193,1.3289,1.8254;.0577,.6766,1.588;-1.4703,.8506,1.7246;-.6714,2.9536,-.3427;-.6368,2.4638,.5172;-.7118,3.8919,-.1201; 0.5324584 0.4220840 0.3168944 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.45D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04354263616 -1013.04354264 1 1.009743764807e+03 -4.592915508056e+03 1.473872325574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.45D+01 1.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.93D+00 1.44D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.68D-02 2.57D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.44D-04 9.80D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.87D-07 3.34D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.24D-10 1.31D-06. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.97D-13 3.54D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.97D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.857 1.878 119.598 0.362 -1.631 109.407 113.709 1.794 112.739 -0.667 -1.579 101.960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9921.300S Fri Sep 30 03:53:25 2022 -24.66058 -24.65829 -24.64953 -19.16104 -19.14265 -19.13427 -19.13354 -19.13024 -19.12794 -19.12662 -19.12138 -19.11661 -6.87492 -1.21353 -1.17167 -1.16617 -1.06152 -1.03473 -1.02829 -1.02389 -1.01855 -1.01697 -1.00840 -1.00329 -0.99707 -0.59834 -0.58185 -0.55652 -0.55215 -0.54556 -0.54289 -0.53835 -0.53219 -0.53041 -0.52696 -0.52288 -0.51275 -0.50403 -0.44598 -0.44113 -0.43451 -0.42893 -0.42058 -0.41712 -0.41081 -0.40872 -0.40210 -0.39697 -0.39588 -0.38754 -0.38072 -0.37525 -0.37029 -0.33972 -0.33533 -0.33236 -0.33044 -0.32757 -0.32630 -0.32253 -0.31769 -0.00505 0.01579 0.02510 0.03482 0.05592 0.05952 0.07802 0.07899 0.09215 0.10077 0.11256 0.11863 0.12067 0.12637 0.13188 0.13665 0.14616 0.15339 0.16029 0.16265 0.17113 0.17393 0.17708 0.18279 0.18913 0.19446 0.19629 0.20316 0.21094 0.21161 0.21819 0.22336 0.22850 0.23026 0.23893 0.24122 0.24514 0.25014 0.25232 0.25693 0.26600 0.26998 0.27215 0.27518 0.28122 0.28511 0.28936 0.29221 0.29445 0.30118 0.30307 0.30700 0.31408 0.32510 0.32871 0.34150 0.34574 0.35982 0.36461 0.36735 0.38600 0.39076 0.39933 0.41676 0.42973 0.44734 0.44973 0.46292 0.46870 0.48191 0.48318 0.49819 0.50899 0.52156 0.53444 0.53751 0.54298 0.54927 0.56152 0.56488 0.57029 0.57640 0.58129 0.59298 0.61375 0.61985 0.62532 0.64523 0.66106 0.66768 0.67384 0.67808 0.70390 0.71610 0.71666 0.79276 0.92601 0.94076 0.95221 0.96304 0.97316 0.98907 0.99286 1.00247 1.00660 1.01829 1.03321 1.03702 1.04647 1.04895 1.05359 1.06027 1.06928 1.07750 1.07999 1.09024 1.09416 1.10646 1.10992 1.12201 1.12931 1.14523 1.15466 1.17536 1.18657 1.23411 1.24838 1.26001 1.26585 1.27815 1.29074 1.30200 1.30741 1.31751 1.31908 1.32591 1.33386 1.34126 1.35160 1.36173 1.36392 1.38310 1.38380 1.39250 1.40026 1.40977 1.42407 1.43136 1.44489 1.45059 1.46232 1.47375 1.47859 1.48575 1.50880 1.52295 1.52729 1.55091 1.56291 1.57270 1.58118 1.59549 1.60341 1.60570 1.61218 1.63801 1.64824 1.67257 1.69453 1.69906 1.71502 1.72560 1.73190 1.74598 1.76077 1.77917 1.78623 1.80669 1.83572 1.86797 1.89063 1.97495 2.00531 2.01558 2.03421 2.04212 2.05073 2.09043 2.15313 2.16937 2.19432 2.20495 2.22612 2.24402 2.27313 2.29281 2.31617 2.32343 2.34259 2.37103 2.37253 2.39118 2.39756 2.44432 2.46672 2.46935 2.54001 2.57229 2.57911 2.61322 2.66181 2.68837 2.69809 2.71560 2.72815 2.73819 2.75504 2.78909 2.80489 2.81425 2.81951 2.85594 2.90388 2.92697 3.07317 3.08430 3.08829 3.09578 3.10442 3.11480 3.12042 3.12994 3.13747 3.14865 3.16013 3.16545 3.17266 3.18313 3.20188 3.21109 3.24698 3.26373 3.30137 3.30474 3.31911 3.32485 3.33910 3.34001 3.35703 3.35940 3.47975 3.61617 3.67209 3.68961 3.70459 3.71078 3.72787 3.73651 3.76556 3.77088 3.79435 3.80570 3.81102 3.82904 3.83467 3.84113 3.88360 3.89515 3.90925 3.91520 3.91861 3.92609 3.92770 3.94377 3.94564 3.95150 3.96984 3.97113 4.08453 4.23150 4.24565 4.37843 4.64304 4.65222 4.98513 5.00024 5.00925 5.02175 5.02835 5.05191 5.06812 5.07983 5.09688 5.36795 5.37209 5.40709 5.42004 5.44022 5.45119 5.47588 5.49742 5.57331 5.61954 5.63006 5.66284 5.67220 5.69510 5.70763 5.73275 5.74822 5.80873 6.32240 6.33496 6.35322 6.41832 6.43302 6.44500 6.52431 6.63533 6.64847 14.55591 49.87237 49.88229 49.90024 49.90182 49.91816 49.93050 49.95652 49.96204 49.98046 66.82361 66.84078 66.85577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.038739 -0.450092 -0.433062 -0.414603 -0.966169 0.635431 0.567554 0.362657 0.317762 0.331224 -0.813774 0.423833 -0.796206 0.381464 0.408800 0.403762 -0.644700 0.318373 -0.755899 0.407718 -0.691796 0.359302 -0.736432 0.364368 0.380877 -0.702110 0.314849 0.399606 -0.746778 0.391302 0.344000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.038739 -0.450092 -0.433062 -0.414603 0.236816 0.018859 -0.010980 -0.008565 0.014477 -0.001269 0.008813 0.012345 -0.011477 -0.00000 -2.14596682e+00 -1.89875975e-01 2.04026604e+00 1.20857121e+02 1.87760515e+00 1.19597735e+02 3.61942898e-01 -1.63055431e+00 1.09406950e+02 -13.8491 -2.6204 -0.0010 -0.0007 0.0003 12.3250 22.4326 41.3826 49.0880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1771 41.3646 48.9410 50.7536 60.5222 66.7167 81.3197 89.4934 96.6708 101.0816 122.0884 124.5032 132.0217 162.3487 171.8505 185.2926 186.7229 203.2156 204.5338 215.6742 225.1642 229.1446 234.9494 236.5315 253.3054 262.0907 276.8038 289.5409 313.7583 348.3800 369.1093 372.4401 417.6013 434.8546 439.1519 445.7889 490.8175 499.7556 505.2532 507.7398 509.3803 541.4819 559.9387 604.2195 667.1549 675.6620 683.8515 734.7615 741.7915 758.6101 798.8105 810.8561 834.8393 906.1705 929.4259 983.6543 1025.8306 1051.8353 1124.6841 1357.1709 1584.2364 1598.2403 1599.2779 1605.6199 1643.8469 1653.3338 1658.1333 1667.7747 1751.7639 2283.8688 2475.0465 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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 9Agua-BF3 CONF10 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1096.2787503438 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0347529536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405532 0.000000 1.428003 2.306042 0.000000 1.394077 2.308764 2.292796 0.000000 1.483851 2.345701 2.390735 2.347006 0.000000 2.166755 2.511852 2.934285 3.254358 1.039209 0.000000 2.146876 3.271213 2.601107 2.775780 1.038051 1.701970 0.000000 5.722799 5.431531 5.149919 7.089020 5.685707 5.047289 5.933602 0.000000 3.928951 5.253653 3.381171 3.525683 4.291217 5.204034 3.726837 7.960466 0.000000 2.976202 1.932058 3.285805 4.172996 3.403887 2.960421 4.249506 3.917616 6.615254 0.000000 3.426007 4.675450 3.441751 3.806625 2.533727 3.059954 1.495999 6.561967 3.295407 5.575745 0.000000 3.870489 5.001884 3.669766 4.504994 2.945720 3.194892 1.990591 5.964211 3.857020 5.575566 0.984859 0.000000 3.482930 3.363309 4.103897 4.651606 2.527524 1.489194 3.050148 4.483085 6.600419 2.949526 4.176448 4.044824 0.000000 3.498037 3.040692 4.024218 4.757950 2.935530 1.973150 3.608639 3.916804 6.899335 2.140551 4.822733 4.675824 0.979138 0.000000 3.369952 4.721768 3.110709 3.583754 2.896467 3.590289 1.958105 6.748361 2.352421 5.752866 0.982719 1.558030 4.826129 5.343945 0.000000 4.030247 4.082351 4.375531 5.252627 3.012785 2.040821 3.252863 4.045364 6.714653 3.501802 4.086629 3.729247 0.987629 1.555984 4.773490 0.000000 3.636307 4.954071 2.882081 3.592333 3.892214 4.694972 3.265887 7.100447 0.965648 6.095836 2.779518 3.153290 6.004434 6.289617 1.813617 6.019213 0.000000 2.849595 4.091791 1.961342 2.938888 3.368378 4.154834 2.965582 6.475617 1.534508 5.227326 2.937744 3.293533 5.465855 5.634148 2.117629 5.564397 0.970097 0.000000 4.909131 4.710769 4.427742 6.289496 4.759823 4.106640 4.996930 0.965033 7.233593 3.341578 5.660266 5.091646 3.589485 3.101698 5.898871 3.146362 6.383224 5.768380 0.000000 4.428902 3.997366 4.139603 5.811317 4.395127 3.710971 4.827299 1.556504 7.218904 2.438578 5.725648 5.303451 3.169929 2.477337 5.973417 2.989989 6.442986 5.730617 0.980081 0.000000 3.760562 2.844278 3.975517 5.031042 3.915101 3.253131 4.683063 3.286449 7.282986 0.970753 5.933017 5.791873 2.792166 1.841507 6.204092 3.187102 6.680053 5.857492 2.774165 1.807575 0.000000 4.493330 3.381756 4.791813 5.667514 4.719781 4.057426 5.553097 3.771302 8.131145 1.547593 6.850926 6.737181 3.481369 2.508920 7.127914 3.934130 7.567163 6.716355 3.447356 2.477789 0.965528 0.000000 5.273561 5.487670 5.199328 6.528727 4.328033 3.533360 4.234859 3.559406 7.229854 4.701822 4.554103 3.843456 2.752122 3.071135 5.191000 1.771171 6.396047 6.080905 2.818794 3.211248 4.225083 4.974462 0.000000 5.145496 5.226891 4.915217 6.478768 4.450572 3.667670 4.469970 2.582897 7.238985 4.208288 4.910570 4.212901 2.914987 2.925150 5.408128 2.061750 6.375014 5.958035 1.866124 2.371846 3.663060 4.404844 0.977160 0.000000 5.077608 5.534348 4.873211 6.254703 4.110186 3.505339 3.797732 3.941660 6.526986 5.024124 3.844251 3.032985 3.124632 3.560346 4.447052 2.202642 5.673850 5.467584 3.168706 3.649135 4.702888 5.544796 0.978232 1.542673 0.000000 3.923406 4.482187 2.870965 5.038636 3.945956 3.882547 3.730296 3.362138 4.780734 4.220141 3.890499 3.350217 4.328334 4.260301 3.756838 3.949776 3.860743 3.404350 2.779574 3.187446 4.292942 5.199222 3.687583 3.204109 3.223172 0.000000 3.009053 3.644959 1.901374 4.092850 3.228659 3.329429 3.110284 3.825674 4.137312 3.693222 3.490699 3.184901 4.038236 3.962675 3.280600 3.873938 3.286712 2.666090 3.151187 3.273179 3.968674 4.886111 4.042223 3.627503 3.618305 0.969633 0.000000 4.117373 4.390660 3.254612 5.378049 4.086846 3.787540 4.057941 2.405947 5.629017 3.717639 4.446846 3.878348 3.915400 3.701837 4.472054 3.496834 4.735475 4.195188 1.801441 2.276833 3.605003 4.474457 3.189482 2.514796 2.971580 0.981360 1.543951 0.000000 4.839727 5.701290 4.358104 5.784364 4.009721 3.864616 3.317999 4.895921 5.127165 5.692940 2.741704 1.767895 4.177191 4.665913 3.116990 3.501262 4.251219 4.287146 4.142879 4.647051 5.647961 6.587370 2.808796 3.100420 1.847376 2.709799 3.073069 3.055229 0.000000 4.425423 5.226235 3.720557 5.445437 3.873154 3.764711 3.312057 4.247023 4.830845 5.141341 2.981845 2.134777 4.151239 4.450828 3.127280 3.551035 3.895894 3.783908 3.531452 4.048091 5.132053 6.079566 2.960288 2.934094 2.137634 1.731991 2.196112 2.180591 0.990176 0.000000 5.704482 6.612028 5.112222 6.581364 4.922035 4.823821 4.162374 5.411671 5.471882 6.590781 3.344213 2.378892 5.112237 5.593752 3.604934 4.386371 4.597043 4.782055 4.766110 5.384617 6.521456 7.454369 3.446510 3.733395 2.483463 3.219121 3.721281 3.637012 0.965228 1.565684 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4782,-1.3753,-.093;.7326,-2.5582,.0497;1.3712,-.612,1.1091;2.824,-1.6552,-.3255;.9326,-.6098,-1.2411;-.0833,-.7057,-1.4376;1.2108,.3892,-1.2863;-3.6609,-.0832,2.0679;4.0656,1.4175,.8775;-1.1371,-2.6532,.5274;1.6329,1.8243,-1.3079;.8348,2.3262,-1.0232;-1.5204,-.8712,-1.7915;-1.865,-1.4903,-1.1158;2.2463,1.8751,-.5418;-1.9984,-.0242,-1.6196;3.142,1.6602,1.0205;2.697,.8273,1.2424;-3.0086,-.0131,1.3602;-2.756,-.9309,1.127;-2.0838,-2.4594,.4348;-2.5369,-3.3111,.4742;-2.8956,1.4024,-1.0748;-3.0809,1.0077,-.2004;-2.1829,2.0492,-.8995;-.6193,1.3289,1.8254;.0577,.6766,1.588;-1.4703,.8506,1.7246;-.6714,2.9536,-.3427;-.6368,2.4638,.5172;-.7118,3.8919,-.1201; 0.5324584 0.4220840 0.3168944 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.45D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04354263616 -1013.04354264 1 1.009743736342e+03 -4.592915502927e+03 1.473872348911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.038739 -0.450093 -0.433062 -0.414603 -0.966168 0.635430 0.567554 0.362657 0.317762 0.331224 -0.813775 0.423833 -0.796205 0.381463 0.408801 0.403762 -0.644700 0.318373 -0.755898 0.407718 -0.691795 0.359302 -0.736432 0.364368 0.380876 -0.702110 0.314849 0.399606 -0.746777 0.391301 0.343999 -0.00000 -5.4545 -0.4826 5.1858 7.5417 -74.9833 -72.0027 -96.4953 18.5451 -12.5933 -4.4780 6.1771 9.1577 -15.3349 18.5451 -12.5933 -4.4780 7.8260 5.0782 24.6402 -65.9306 -26.1936 77.1847 -11.9132 -21.6538 14.1203 -0.3045 -1742.6969 -1110.5551 -765.5640 252.9603 -162.2007 95.9307 -33.6917 -71.8274 -36.9008 -590.9510 -446.2154 -422.9747 4.1415 -38.8965 -12.6295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0435426 RMSD=6.339e-09 Dipole=-2.1438399,0.1516407,2.0456933 Quadrupole=13.6469927,-2.1206757,-11.526317,13.088153,-7.1438919,1.8537065 PG=C01 [X(B1F3H18O9)] 0 0.9280134623 -1.7009167918 -0.3898633839 0 -0.1598418613 -2.5900233281 -0.4296184849 0 1.0408817348 -1.1651634308 0.9290084641 0 2.1191059133 -2.3501688806 -0.7111460225 0 0.6841515705 -0.6136128236 -1.3697187874 0 -0.3039882798 -0.3447798718 -1.5465364353 0 1.2680721512 0.2363053281 -1.2504475927 0 -3.5805168688 0.7648033848 2.1288288587 0 4.2474100792 -0.0931288977 0.9641246828 0 -1.9730277027 -2.1656547937 0.0852765788 0 2.1270169508 1.4424511794 -1.0372832628 0 1.5243814638 2.1148926644 -0.6440913993 0 -1.7093365667 0.0209482186 -1.8765941132 0 -2.250291362 -0.5637999967 -1.307254427 0 2.7053179642 1.1606649185 -0.2943822829 0 -1.8957279323 0.9324491449 -1.5451808448 0 3.4465196528 0.4025655573 1.1770500323 0 2.753332884 -0.270252111 1.265913991 0 -2.9227400443 0.7454935245 1.4229642481 0 -2.9710045228 -0.1494904002 1.0264376724 0 -2.805561896 -1.6671222025 0.0585798451 0 -3.5078818938 -2.323024942 -0.0351399747 0 -2.3031757979 2.4526667969 -0.7327949197 0 -2.626452065 1.9915494489 0.0657696409 0 -1.4257675411 2.7974321518 -0.4715858606 0 -0.2421595718 1.1528034065 2.0350263125 0 0.1965910476 0.3706469783 1.6663569555 0 -1.1985897391 0.9961402675 1.8808647502 0 0.2812954702 3.0610002677 0.1835975361 0 0.1363240351 2.4437267309 0.9441269358 0 0.5374061493 3.9092651966 0.56637636 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.928,-1.7009,-.3899;-.1598,-2.59,-.4296;1.0409,-1.1652,.929;2.1191,-2.3502,-.7111;.6842,-.6136,-1.3697;-.304,-.3448,-1.5465;1.2681,.2363,-1.2504;-3.5805,.7648,2.1288;4.2474,-.0931,.9641;-1.973,-2.1657,.0853;2.127,1.4425,-1.0373;1.5244,2.1149,-.6441;-1.7093,.0209,-1.8766;-2.2503,-.5638,-1.3073;2.7053,1.1607,-.2944;-1.8957,.9324,-1.5452;3.4465,.4026,1.177;2.7533,-.2703,1.2659;-2.9227,.7455,1.423;-2.971,-.1495,1.0264;-2.8056,-1.6671,.0586;-3.5079,-2.323,-.0351;-2.3032,2.4527,-.7328;-2.6265,1.9915,.0658;-1.4258,2.7974,-.4716;-.2422,1.1528,2.035;.1966,.3706,1.6664;-1.1986,.9961,1.8809;.2813,3.061,.1836;.1363,2.4437,.9441;.5374,3.9093,.5664; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF10 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1096.2787503438 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0347529536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405532 0.000000 1.428003 2.306042 0.000000 1.394077 2.308764 2.292796 0.000000 1.483851 2.345701 2.390735 2.347006 0.000000 2.166755 2.511852 2.934285 3.254358 1.039209 0.000000 2.146876 3.271213 2.601107 2.775780 1.038051 1.701970 0.000000 5.722799 5.431531 5.149919 7.089020 5.685707 5.047289 5.933602 0.000000 3.928951 5.253653 3.381171 3.525683 4.291217 5.204034 3.726837 7.960466 0.000000 2.976202 1.932058 3.285805 4.172996 3.403887 2.960421 4.249506 3.917616 6.615254 0.000000 3.426007 4.675450 3.441751 3.806625 2.533727 3.059954 1.495999 6.561967 3.295407 5.575745 0.000000 3.870489 5.001884 3.669766 4.504994 2.945720 3.194892 1.990591 5.964211 3.857020 5.575566 0.984859 0.000000 3.482930 3.363309 4.103897 4.651606 2.527524 1.489194 3.050148 4.483085 6.600419 2.949526 4.176448 4.044824 0.000000 3.498037 3.040692 4.024218 4.757950 2.935530 1.973150 3.608639 3.916804 6.899335 2.140551 4.822733 4.675824 0.979138 0.000000 3.369952 4.721768 3.110709 3.583754 2.896467 3.590289 1.958105 6.748361 2.352421 5.752866 0.982719 1.558030 4.826129 5.343945 0.000000 4.030247 4.082351 4.375531 5.252627 3.012785 2.040821 3.252863 4.045364 6.714653 3.501802 4.086629 3.729247 0.987629 1.555984 4.773490 0.000000 3.636307 4.954071 2.882081 3.592333 3.892214 4.694972 3.265887 7.100447 0.965648 6.095836 2.779518 3.153290 6.004434 6.289617 1.813617 6.019213 0.000000 2.849595 4.091791 1.961342 2.938888 3.368378 4.154834 2.965582 6.475617 1.534508 5.227326 2.937744 3.293533 5.465855 5.634148 2.117629 5.564397 0.970097 0.000000 4.909131 4.710769 4.427742 6.289496 4.759823 4.106640 4.996930 0.965033 7.233593 3.341578 5.660266 5.091646 3.589485 3.101698 5.898871 3.146362 6.383224 5.768380 0.000000 4.428902 3.997366 4.139603 5.811317 4.395127 3.710971 4.827299 1.556504 7.218904 2.438578 5.725648 5.303451 3.169929 2.477337 5.973417 2.989989 6.442986 5.730617 0.980081 0.000000 3.760562 2.844278 3.975517 5.031042 3.915101 3.253131 4.683063 3.286449 7.282986 0.970753 5.933017 5.791873 2.792166 1.841507 6.204092 3.187102 6.680053 5.857492 2.774165 1.807575 0.000000 4.493330 3.381756 4.791813 5.667514 4.719781 4.057426 5.553097 3.771302 8.131145 1.547593 6.850926 6.737181 3.481369 2.508920 7.127914 3.934130 7.567163 6.716355 3.447356 2.477789 0.965528 0.000000 5.273561 5.487670 5.199328 6.528727 4.328033 3.533360 4.234859 3.559406 7.229854 4.701822 4.554103 3.843456 2.752122 3.071135 5.191000 1.771171 6.396047 6.080905 2.818794 3.211248 4.225083 4.974462 0.000000 5.145496 5.226891 4.915217 6.478768 4.450572 3.667670 4.469970 2.582897 7.238985 4.208288 4.910570 4.212901 2.914987 2.925150 5.408128 2.061750 6.375014 5.958035 1.866124 2.371846 3.663060 4.404844 0.977160 0.000000 5.077608 5.534348 4.873211 6.254703 4.110186 3.505339 3.797732 3.941660 6.526986 5.024124 3.844251 3.032985 3.124632 3.560346 4.447052 2.202642 5.673850 5.467584 3.168706 3.649135 4.702888 5.544796 0.978232 1.542673 0.000000 3.923406 4.482187 2.870965 5.038636 3.945956 3.882547 3.730296 3.362138 4.780734 4.220141 3.890499 3.350217 4.328334 4.260301 3.756838 3.949776 3.860743 3.404350 2.779574 3.187446 4.292942 5.199222 3.687583 3.204109 3.223172 0.000000 3.009053 3.644959 1.901374 4.092850 3.228659 3.329429 3.110284 3.825674 4.137312 3.693222 3.490699 3.184901 4.038236 3.962675 3.280600 3.873938 3.286712 2.666090 3.151187 3.273179 3.968674 4.886111 4.042223 3.627503 3.618305 0.969633 0.000000 4.117373 4.390660 3.254612 5.378049 4.086846 3.787540 4.057941 2.405947 5.629017 3.717639 4.446846 3.878348 3.915400 3.701837 4.472054 3.496834 4.735475 4.195188 1.801441 2.276833 3.605003 4.474457 3.189482 2.514796 2.971580 0.981360 1.543951 0.000000 4.839727 5.701290 4.358104 5.784364 4.009721 3.864616 3.317999 4.895921 5.127165 5.692940 2.741704 1.767895 4.177191 4.665913 3.116990 3.501262 4.251219 4.287146 4.142879 4.647051 5.647961 6.587370 2.808796 3.100420 1.847376 2.709799 3.073069 3.055229 0.000000 4.425423 5.226235 3.720557 5.445437 3.873154 3.764711 3.312057 4.247023 4.830845 5.141341 2.981845 2.134777 4.151239 4.450828 3.127280 3.551035 3.895894 3.783908 3.531452 4.048091 5.132053 6.079566 2.960288 2.934094 2.137634 1.731991 2.196112 2.180591 0.990176 0.000000 5.704482 6.612028 5.112222 6.581364 4.922035 4.823821 4.162374 5.411671 5.471882 6.590781 3.344213 2.378892 5.112237 5.593752 3.604934 4.386371 4.597043 4.782055 4.766110 5.384617 6.521456 7.454369 3.446510 3.733395 2.483463 3.219121 3.721281 3.637012 0.965228 1.565684 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4782,-1.3753,-.093;.7326,-2.5582,.0497;1.3712,-.612,1.1091;2.824,-1.6552,-.3255;.9326,-.6098,-1.2411;-.0833,-.7057,-1.4376;1.2108,.3892,-1.2863;-3.6609,-.0832,2.0679;4.0656,1.4175,.8775;-1.1371,-2.6532,.5274;1.6329,1.8243,-1.3079;.8348,2.3262,-1.0232;-1.5204,-.8712,-1.7915;-1.865,-1.4903,-1.1158;2.2463,1.8751,-.5418;-1.9984,-.0242,-1.6196;3.142,1.6602,1.0205;2.697,.8273,1.2424;-3.0086,-.0131,1.3602;-2.756,-.9309,1.127;-2.0838,-2.4594,.4348;-2.5369,-3.3111,.4742;-2.8956,1.4024,-1.0748;-3.0809,1.0077,-.2004;-2.1829,2.0492,-.8995;-.6193,1.3289,1.8254;.0577,.6766,1.588;-1.4703,.8506,1.7246;-.6714,2.9536,-.3427;-.6368,2.4638,.5172;-.7118,3.8919,-.1201; 0.5324584 0.4220840 0.3168944 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.45D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04354263616 -1013.04354264 1 1.009743736342e+03 -4.592915502927e+03 1.473872348911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7718 159.53 0.0298 0.000 60 62 -0.30772 61 62 0.60306 61 64 0.12281 -1012.75793430 2 Singlet-A 7.8262 158.42 0.0300 0.000 60 62 0.60679 60 64 0.11304 61 62 0.29921 3 Singlet-A 7.9408 156.14 0.0531 0.000 56 62 0.13781 56 63 0.11731 57 62 -0.18552 58 62 0.58282 58 63 0.23351 4 Singlet-A 7.9764 155.44 0.0218 0.000 59 62 0.65754 59 64 0.16144 5 Singlet-A 8.0225 154.55 0.0084 0.000 56 62 0.12487 57 62 0.60641 57 63 -0.16476 58 62 0.17587 59 62 0.10386 6 Singlet-A 8.0998 153.07 0.1126 0.000 55 62 0.19513 55 63 0.13368 56 62 0.57160 58 62 -0.24704 7 Singlet-A 8.1880 151.42 0.0747 0.000 54 62 -0.21934 54 63 0.12286 55 62 0.56973 56 62 -0.25050 56 63 0.11477 8 Singlet-A 8.2244 150.75 0.0665 0.000 54 62 0.58583 54 63 -0.22087 55 62 0.24873 57 62 0.11474 9 Singlet-A 8.5261 145.42 0.0071 0.000 60 63 -0.17075 61 62 0.12456 61 63 0.66206 10 Singlet-A 8.5884 144.36 0.0024 0.000 60 63 0.67155 61 63 0.16092 11 Singlet-A 8.6528 143.29 0.0095 0.000 56 62 -0.12560 58 62 -0.22125 58 63 0.60946 12 Singlet-A 8.6808 142.83 0.0087 0.000 61 62 -0.14575 61 64 0.64360 61 65 -0.12095 61 66 0.14316 13 Singlet-A 8.7432 141.81 0.0038 0.000 55 62 0.10722 56 63 -0.17111 57 63 0.15046 58 63 0.12252 59 63 0.62231 14 Singlet-A 8.7725 141.33 0.0068 0.000 56 62 0.14080 57 62 0.11553 57 63 0.55338 58 63 0.12225 59 63 -0.14058 60 64 0.25478 15 Singlet-A 8.8045 140.82 0.0144 0.000 56 63 0.14457 57 63 -0.17554 59 63 0.14954 59 64 0.16479 60 62 -0.10152 60 64 0.58093 60 66 0.10650 16 Singlet-A 8.8134 140.68 0.0160 0.000 55 63 0.13806 56 63 0.44326 57 62 0.15347 57 63 0.18440 59 62 -0.13102 59 64 0.31833 59 66 0.10154 60 64 -0.20767 17 Singlet-A 8.8341 140.35 0.0205 0.000 55 62 0.12803 55 63 -0.20571 56 63 -0.30557 59 62 -0.14306 59 63 -0.14554 59 64 0.46622 59 65 -0.10932 59 66 0.16345 18 Singlet-A 8.9035 139.25 0.0171 0.000 55 63 0.59983 56 62 -0.10911 56 63 -0.24500 59 63 -0.15355 19 Singlet-A 8.9628 138.33 0.0128 0.000 54 63 -0.11833 57 64 0.11538 58 64 0.64783 20 Singlet-A 8.9755 138.14 0.0186 0.000 54 62 0.26397 54 63 0.52763 54 64 0.10160 57 64 -0.23713 58 64 0.16165 PT6368.200S Fri Sep 30 04:07:01 2022 -24.66058 -24.65829 -24.64953 -19.16104 -19.14265 -19.13427 -19.13353 -19.13024 -19.12794 -19.12663 -19.12138 -19.11661 -6.87492 -1.21353 -1.17167 -1.16617 -1.06152 -1.03473 -1.02829 -1.02389 -1.01855 -1.01697 -1.00840 -1.00329 -0.99707 -0.59834 -0.58185 -0.55652 -0.55215 -0.54556 -0.54289 -0.53835 -0.53219 -0.53041 -0.52696 -0.52288 -0.51275 -0.50403 -0.44598 -0.44113 -0.43451 -0.42893 -0.42058 -0.41712 -0.41081 -0.40872 -0.40210 -0.39697 -0.39588 -0.38754 -0.38072 -0.37525 -0.37029 -0.33972 -0.33533 -0.33236 -0.33044 -0.32757 -0.32630 -0.32253 -0.31769 -0.00505 0.01579 0.02510 0.03482 0.05592 0.05952 0.07802 0.07899 0.09215 0.10077 0.11256 0.11863 0.12067 0.12637 0.13188 0.13665 0.14616 0.15339 0.16029 0.16265 0.17113 0.17393 0.17708 0.18279 0.18913 0.19446 0.19629 0.20316 0.21094 0.21161 0.21819 0.22336 0.22850 0.23026 0.23893 0.24122 0.24514 0.25014 0.25232 0.25693 0.26600 0.26998 0.27215 0.27518 0.28122 0.28511 0.28936 0.29221 0.29445 0.30118 0.30307 0.30700 0.31408 0.32510 0.32871 0.34150 0.34574 0.35982 0.36461 0.36735 0.38600 0.39076 0.39933 0.41676 0.42973 0.44734 0.44973 0.46292 0.46870 0.48191 0.48318 0.49819 0.50899 0.52156 0.53444 0.53751 0.54298 0.54927 0.56152 0.56488 0.57029 0.57640 0.58129 0.59298 0.61376 0.61985 0.62532 0.64523 0.66106 0.66768 0.67384 0.67808 0.70390 0.71610 0.71666 0.79276 0.92601 0.94076 0.95221 0.96304 0.97316 0.98907 0.99286 1.00247 1.00660 1.01829 1.03321 1.03702 1.04647 1.04895 1.05359 1.06027 1.06928 1.07751 1.07999 1.09024 1.09416 1.10646 1.10992 1.12201 1.12931 1.14523 1.15466 1.17536 1.18657 1.23411 1.24838 1.26001 1.26585 1.27815 1.29074 1.30200 1.30741 1.31751 1.31908 1.32591 1.33386 1.34126 1.35160 1.36173 1.36392 1.38310 1.38380 1.39250 1.40026 1.40977 1.42407 1.43136 1.44489 1.45059 1.46232 1.47375 1.47859 1.48575 1.50880 1.52295 1.52729 1.55091 1.56291 1.57270 1.58118 1.59549 1.60341 1.60570 1.61218 1.63801 1.64824 1.67257 1.69453 1.69906 1.71502 1.72560 1.73191 1.74598 1.76077 1.77917 1.78623 1.80669 1.83572 1.86797 1.89063 1.97495 2.00531 2.01558 2.03421 2.04212 2.05073 2.09043 2.15313 2.16937 2.19432 2.20495 2.22612 2.24402 2.27313 2.29281 2.31617 2.32343 2.34259 2.37103 2.37253 2.39118 2.39756 2.44432 2.46672 2.46935 2.54001 2.57229 2.57911 2.61322 2.66181 2.68837 2.69809 2.71560 2.72815 2.73819 2.75504 2.78909 2.80489 2.81425 2.81951 2.85594 2.90388 2.92697 3.07317 3.08430 3.08829 3.09578 3.10442 3.11480 3.12042 3.12994 3.13747 3.14865 3.16013 3.16545 3.17266 3.18313 3.20188 3.21109 3.24698 3.26374 3.30137 3.30474 3.31911 3.32485 3.33910 3.34001 3.35703 3.35940 3.47975 3.61617 3.67209 3.68961 3.70459 3.71078 3.72787 3.73651 3.76556 3.77088 3.79435 3.80570 3.81102 3.82904 3.83467 3.84113 3.88360 3.89515 3.90925 3.91520 3.91861 3.92609 3.92770 3.94377 3.94564 3.95150 3.96984 3.97113 4.08453 4.23150 4.24565 4.37843 4.64304 4.65222 4.98513 5.00024 5.00925 5.02175 5.02835 5.05191 5.06812 5.07983 5.09688 5.36795 5.37209 5.40709 5.42004 5.44022 5.45120 5.47588 5.49742 5.57331 5.61954 5.63006 5.66284 5.67220 5.69510 5.70763 5.73275 5.74822 5.80873 6.32240 6.33496 6.35322 6.41832 6.43302 6.44500 6.52431 6.63533 6.64847 14.55591 49.87237 49.88229 49.90024 49.90182 49.91816 49.93050 49.95652 49.96204 49.98046 66.82361 66.84078 66.85577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.038739 -0.450093 -0.433062 -0.414603 -0.966168 0.635430 0.567554 0.362657 0.317762 0.331224 -0.813775 0.423833 -0.796205 0.381463 0.408801 0.403762 -0.644700 0.318373 -0.755898 0.407718 -0.691795 0.359302 -0.736432 0.364368 0.380876 -0.702110 0.314849 0.399606 -0.746777 0.391301 0.343999 -0.00000 -5.4545 -0.4826 5.1858 7.5417 -74.9833 -72.0027 -96.4953 18.5451 -12.5933 -4.4780 6.1771 9.1577 -15.3349 18.5451 -12.5933 -4.4780 7.8260 5.0782 24.6402 -65.9306 -26.1936 77.1847 -11.9132 -21.6538 14.1203 -0.3045 -1742.6969 -1110.5551 -765.5640 252.9603 -162.2007 95.9307 -33.6917 -71.8274 -36.9008 -590.9510 -446.2154 -422.9747 4.1415 -38.8965 -12.6295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0435426 RMSD=6.339e-09 PG=C01 [X(B1F3H18O9)] 0 0.9280134623 -1.7009167918 -0.3898633839 0 -0.1598418613 -2.5900233281 -0.4296184849 0 1.0408817348 -1.1651634308 0.9290084641 0 2.1191059133 -2.3501688806 -0.7111460225 0 0.6841515705 -0.6136128236 -1.3697187874 0 -0.3039882798 -0.3447798718 -1.5465364353 0 1.2680721512 0.2363053281 -1.2504475927 0 -3.5805168688 0.7648033848 2.1288288587 0 4.2474100792 -0.0931288977 0.9641246828 0 -1.9730277027 -2.1656547937 0.0852765788 0 2.1270169508 1.4424511794 -1.0372832628 0 1.5243814638 2.1148926644 -0.6440913993 0 -1.7093365667 0.0209482186 -1.8765941132 0 -2.250291362 -0.5637999967 -1.307254427 0 2.7053179642 1.1606649185 -0.2943822829 0 -1.8957279323 0.9324491449 -1.5451808448 0 3.4465196528 0.4025655573 1.1770500323 0 2.753332884 -0.270252111 1.265913991 0 -2.9227400443 0.7454935245 1.4229642481 0 -2.9710045228 -0.1494904002 1.0264376724 0 -2.805561896 -1.6671222025 0.0585798451 0 -3.5078818938 -2.323024942 -0.0351399747 0 -2.3031757979 2.4526667969 -0.7327949197 0 -2.626452065 1.9915494489 0.0657696409 0 -1.4257675411 2.7974321518 -0.4715858606 0 -0.2421595718 1.1528034065 2.0350263125 0 0.1965910476 0.3706469783 1.6663569555 0 -1.1985897391 0.9961402675 1.8808647502 0 0.2812954702 3.0610002677 0.1835975361 0 0.1363240351 2.4437267309 0.9441269358 0 0.5374061493 3.9092651966 0.56637636 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.928,-1.7009,-.3899;-.1598,-2.59,-.4296;1.0409,-1.1652,.929;2.1191,-2.3502,-.7111;.6842,-.6136,-1.3697;-.304,-.3448,-1.5465;1.2681,.2363,-1.2504;-3.5805,.7648,2.1288;4.2474,-.0931,.9641;-1.973,-2.1657,.0853;2.127,1.4425,-1.0373;1.5244,2.1149,-.6441;-1.7093,.0209,-1.8766;-2.2503,-.5638,-1.3073;2.7053,1.1607,-.2944;-1.8957,.9324,-1.5452;3.4465,.4026,1.177;2.7533,-.2703,1.2659;-2.9227,.7455,1.423;-2.971,-.1495,1.0264;-2.8056,-1.6671,.0586;-3.5079,-2.323,-.0351;-2.3032,2.4527,-.7328;-2.6265,1.9915,.0658;-1.4258,2.7974,-.4716;-.2422,1.1528,2.035;.1966,.3706,1.6664;-1.1986,.9961,1.8809;.2813,3.061,.1836;.1363,2.4437,.9441;.5374,3.9093,.5664; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF10 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1096.2787503438 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0347529536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405532 0.000000 1.428003 2.306042 0.000000 1.394077 2.308764 2.292796 0.000000 1.483851 2.345701 2.390735 2.347006 0.000000 2.166755 2.511852 2.934285 3.254358 1.039209 0.000000 2.146876 3.271213 2.601107 2.775780 1.038051 1.701970 0.000000 5.722799 5.431531 5.149919 7.089020 5.685707 5.047289 5.933602 0.000000 3.928951 5.253653 3.381171 3.525683 4.291217 5.204034 3.726837 7.960466 0.000000 2.976202 1.932058 3.285805 4.172996 3.403887 2.960421 4.249506 3.917616 6.615254 0.000000 3.426007 4.675450 3.441751 3.806625 2.533727 3.059954 1.495999 6.561967 3.295407 5.575745 0.000000 3.870489 5.001884 3.669766 4.504994 2.945720 3.194892 1.990591 5.964211 3.857020 5.575566 0.984859 0.000000 3.482930 3.363309 4.103897 4.651606 2.527524 1.489194 3.050148 4.483085 6.600419 2.949526 4.176448 4.044824 0.000000 3.498037 3.040692 4.024218 4.757950 2.935530 1.973150 3.608639 3.916804 6.899335 2.140551 4.822733 4.675824 0.979138 0.000000 3.369952 4.721768 3.110709 3.583754 2.896467 3.590289 1.958105 6.748361 2.352421 5.752866 0.982719 1.558030 4.826129 5.343945 0.000000 4.030247 4.082351 4.375531 5.252627 3.012785 2.040821 3.252863 4.045364 6.714653 3.501802 4.086629 3.729247 0.987629 1.555984 4.773490 0.000000 3.636307 4.954071 2.882081 3.592333 3.892214 4.694972 3.265887 7.100447 0.965648 6.095836 2.779518 3.153290 6.004434 6.289617 1.813617 6.019213 0.000000 2.849595 4.091791 1.961342 2.938888 3.368378 4.154834 2.965582 6.475617 1.534508 5.227326 2.937744 3.293533 5.465855 5.634148 2.117629 5.564397 0.970097 0.000000 4.909131 4.710769 4.427742 6.289496 4.759823 4.106640 4.996930 0.965033 7.233593 3.341578 5.660266 5.091646 3.589485 3.101698 5.898871 3.146362 6.383224 5.768380 0.000000 4.428902 3.997366 4.139603 5.811317 4.395127 3.710971 4.827299 1.556504 7.218904 2.438578 5.725648 5.303451 3.169929 2.477337 5.973417 2.989989 6.442986 5.730617 0.980081 0.000000 3.760562 2.844278 3.975517 5.031042 3.915101 3.253131 4.683063 3.286449 7.282986 0.970753 5.933017 5.791873 2.792166 1.841507 6.204092 3.187102 6.680053 5.857492 2.774165 1.807575 0.000000 4.493330 3.381756 4.791813 5.667514 4.719781 4.057426 5.553097 3.771302 8.131145 1.547593 6.850926 6.737181 3.481369 2.508920 7.127914 3.934130 7.567163 6.716355 3.447356 2.477789 0.965528 0.000000 5.273561 5.487670 5.199328 6.528727 4.328033 3.533360 4.234859 3.559406 7.229854 4.701822 4.554103 3.843456 2.752122 3.071135 5.191000 1.771171 6.396047 6.080905 2.818794 3.211248 4.225083 4.974462 0.000000 5.145496 5.226891 4.915217 6.478768 4.450572 3.667670 4.469970 2.582897 7.238985 4.208288 4.910570 4.212901 2.914987 2.925150 5.408128 2.061750 6.375014 5.958035 1.866124 2.371846 3.663060 4.404844 0.977160 0.000000 5.077608 5.534348 4.873211 6.254703 4.110186 3.505339 3.797732 3.941660 6.526986 5.024124 3.844251 3.032985 3.124632 3.560346 4.447052 2.202642 5.673850 5.467584 3.168706 3.649135 4.702888 5.544796 0.978232 1.542673 0.000000 3.923406 4.482187 2.870965 5.038636 3.945956 3.882547 3.730296 3.362138 4.780734 4.220141 3.890499 3.350217 4.328334 4.260301 3.756838 3.949776 3.860743 3.404350 2.779574 3.187446 4.292942 5.199222 3.687583 3.204109 3.223172 0.000000 3.009053 3.644959 1.901374 4.092850 3.228659 3.329429 3.110284 3.825674 4.137312 3.693222 3.490699 3.184901 4.038236 3.962675 3.280600 3.873938 3.286712 2.666090 3.151187 3.273179 3.968674 4.886111 4.042223 3.627503 3.618305 0.969633 0.000000 4.117373 4.390660 3.254612 5.378049 4.086846 3.787540 4.057941 2.405947 5.629017 3.717639 4.446846 3.878348 3.915400 3.701837 4.472054 3.496834 4.735475 4.195188 1.801441 2.276833 3.605003 4.474457 3.189482 2.514796 2.971580 0.981360 1.543951 0.000000 4.839727 5.701290 4.358104 5.784364 4.009721 3.864616 3.317999 4.895921 5.127165 5.692940 2.741704 1.767895 4.177191 4.665913 3.116990 3.501262 4.251219 4.287146 4.142879 4.647051 5.647961 6.587370 2.808796 3.100420 1.847376 2.709799 3.073069 3.055229 0.000000 4.425423 5.226235 3.720557 5.445437 3.873154 3.764711 3.312057 4.247023 4.830845 5.141341 2.981845 2.134777 4.151239 4.450828 3.127280 3.551035 3.895894 3.783908 3.531452 4.048091 5.132053 6.079566 2.960288 2.934094 2.137634 1.731991 2.196112 2.180591 0.990176 0.000000 5.704482 6.612028 5.112222 6.581364 4.922035 4.823821 4.162374 5.411671 5.471882 6.590781 3.344213 2.378892 5.112237 5.593752 3.604934 4.386371 4.597043 4.782055 4.766110 5.384617 6.521456 7.454369 3.446510 3.733395 2.483463 3.219121 3.721281 3.637012 0.965228 1.565684 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4782,-1.3753,-.093;.7326,-2.5582,.0497;1.3712,-.612,1.1091;2.824,-1.6552,-.3255;.9326,-.6098,-1.2411;-.0833,-.7057,-1.4376;1.2108,.3892,-1.2863;-3.6609,-.0832,2.0679;4.0656,1.4175,.8775;-1.1371,-2.6532,.5274;1.6329,1.8243,-1.3079;.8348,2.3262,-1.0232;-1.5204,-.8712,-1.7915;-1.865,-1.4903,-1.1158;2.2463,1.8751,-.5418;-1.9984,-.0242,-1.6196;3.142,1.6602,1.0205;2.697,.8273,1.2424;-3.0086,-.0131,1.3602;-2.756,-.9309,1.127;-2.0838,-2.4594,.4348;-2.5369,-3.3111,.4742;-2.8956,1.4024,-1.0748;-3.0809,1.0077,-.2004;-2.1829,2.0492,-.8995;-.6193,1.3289,1.8254;.0577,.6766,1.588;-1.4703,.8506,1.7246;-.6714,2.9536,-.3427;-.6368,2.4638,.5172;-.7118,3.8919,-.1201; 0.5324584 0.4220840 0.3168944 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.97D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05043995183 -1013.08958128650 -0.039141334670 -1013.08975536047 -0.000174073967 -1013.08991055325 -0.000155192783 -1013.08992065100 -0.000010097748 -1013.08992156226 -0.000000911263 -1013.08992159689 -0.000000034625 -1013.08992160806 -0.000000011170 -1013.08992160800 0.000000000055 -1013.08992160806 -0.000000000055 -1013.08992161 10 1.009616781172e+03 -4.593251523638e+03 1.474288945819e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3166S Fri Sep 30 04:13:38 2022 -24.65848 -24.65625 -24.64754 -19.15889 -19.14235 -19.13395 -19.13336 -19.12982 -19.12754 -19.12626 -19.12119 -19.11654 -6.86439 -1.20962 -1.16855 -1.16292 -1.05920 -1.03380 -1.02716 -1.02277 -1.01763 -1.01578 -1.00721 -1.00206 -0.99597 -0.59481 -0.57951 -0.55496 -0.55005 -0.54456 -0.54174 -0.53683 -0.53095 -0.52910 -0.52529 -0.52157 -0.50987 -0.50130 -0.44561 -0.44029 -0.43351 -0.42809 -0.41978 -0.41680 -0.41042 -0.40832 -0.40177 -0.39634 -0.39574 -0.38727 -0.37997 -0.37525 -0.36975 -0.33992 -0.33523 -0.33249 -0.33065 -0.32763 -0.32631 -0.32270 -0.31793 -0.00562 0.01495 0.02441 0.03388 0.05423 0.05776 0.07574 0.07747 0.09042 0.09799 0.11119 0.11692 0.11859 0.12480 0.12913 0.13427 0.14294 0.15157 0.15825 0.16050 0.16844 0.17157 0.17420 0.17966 0.18461 0.19046 0.19212 0.19898 0.20378 0.20861 0.21451 0.21706 0.22398 0.22590 0.23300 0.23778 0.24063 0.24355 0.24791 0.25155 0.26248 0.26513 0.26611 0.27046 0.27668 0.27767 0.28048 0.28536 0.28935 0.29122 0.29296 0.29641 0.30387 0.31495 0.31929 0.32823 0.33405 0.34734 0.35552 0.36274 0.37744 0.38103 0.38573 0.39532 0.40458 0.41691 0.42436 0.43222 0.44102 0.44867 0.45199 0.45671 0.47270 0.48327 0.49795 0.50022 0.50885 0.51153 0.51967 0.52361 0.52911 0.53367 0.53797 0.54391 0.54622 0.55983 0.57018 0.58194 0.58469 0.59506 0.60182 0.60540 0.61388 0.62830 0.63102 0.64283 0.65582 0.65762 0.66723 0.68136 0.68398 0.68923 0.69843 0.70749 0.72293 0.72552 0.72888 0.73686 0.75550 0.76273 0.77590 0.77821 0.79041 0.79151 0.80394 0.82286 0.83286 0.84288 0.85134 0.85667 0.86400 0.86851 0.87463 0.87957 0.89161 0.89386 0.90422 0.91350 0.91687 0.92589 0.93445 0.94281 0.94585 0.95179 0.95424 0.96915 0.97997 0.98341 0.99145 0.99843 1.00340 1.00722 1.01219 1.01518 1.02856 1.03418 1.04701 1.05037 1.05506 1.06001 1.06165 1.07314 1.07832 1.08776 1.09072 1.10638 1.11634 1.11906 1.12435 1.13245 1.13507 1.14643 1.14967 1.15842 1.16574 1.17186 1.18081 1.19023 1.19447 1.20164 1.21017 1.21595 1.22491 1.23793 1.24559 1.25238 1.25322 1.27004 1.28268 1.28832 1.29533 1.29766 1.30819 1.31148 1.32293 1.32704 1.34139 1.34767 1.35257 1.36023 1.36777 1.37771 1.37980 1.39037 1.39442 1.39657 1.41073 1.42376 1.43370 1.43837 1.44134 1.45065 1.46466 1.47815 1.48243 1.49408 1.49864 1.51469 1.51807 1.52292 1.53196 1.54422 1.55826 1.56112 1.56673 1.57272 1.58036 1.60542 1.61252 1.61476 1.63062 1.63691 1.64428 1.66909 1.67273 1.69479 1.70692 1.71894 1.73576 1.74455 1.74530 1.74919 1.77478 1.78850 1.80579 1.82366 1.82741 1.85092 1.86309 1.89175 1.91217 1.93624 1.94792 1.95496 1.98911 2.01427 2.02129 2.07086 2.08588 2.08818 2.10692 2.12562 2.13654 2.16361 2.17769 2.19982 2.22126 2.25928 2.26615 2.28504 2.29503 2.31877 2.33011 2.34414 2.35183 2.37532 2.38520 2.44681 2.53063 2.57472 2.63214 2.64356 2.71111 2.72188 2.73923 2.74810 2.76526 2.77712 2.78209 2.79249 2.81360 2.82020 2.83672 2.84271 2.85270 2.86311 2.89329 2.91002 2.93397 2.97184 2.98384 3.01399 3.09507 3.10307 3.13756 3.16536 3.16749 3.19854 3.21450 3.22465 3.24112 3.25573 3.26380 3.29070 3.30436 3.31469 3.32176 3.32829 3.34332 3.36081 3.36518 3.38420 3.38791 3.39433 3.40422 3.41847 3.42310 3.43263 3.44723 3.46279 3.46953 3.47630 3.48584 3.49303 3.50115 3.51271 3.52132 3.52925 3.53730 3.54227 3.55563 3.56392 3.57574 3.58870 3.59515 3.61922 3.63687 3.65261 3.70236 3.70970 3.75062 3.77830 3.82509 3.83375 3.85259 3.89369 3.93113 3.95639 3.98290 4.00720 4.03331 4.04557 4.07276 4.08073 4.10231 4.13273 4.13956 4.15017 4.15377 4.16765 4.17440 4.19265 4.21555 4.22425 4.24535 4.26048 4.26781 4.29414 4.31444 4.32383 4.35075 4.35682 4.37969 4.38039 4.40172 4.40777 4.47587 4.61334 4.62098 4.64106 4.64943 4.65551 4.67343 4.68592 4.69649 4.70378 4.71809 4.72739 4.73337 4.74642 4.75467 4.76670 4.78184 4.79703 4.80492 4.81481 4.82590 4.83656 4.86633 4.88042 4.89636 4.89899 4.91467 4.92712 4.93131 4.95251 4.97005 4.99971 5.00313 5.02659 5.03451 5.05002 5.05318 5.07981 5.09145 5.12017 5.13494 5.14654 5.15937 5.16384 5.17340 5.18527 5.21249 5.21520 5.23570 5.24214 5.24770 5.25035 5.26768 5.27221 5.27877 5.28903 5.30237 5.32015 5.32951 5.33836 5.34343 5.35348 5.35783 5.36705 5.39608 5.39670 5.40208 5.41332 5.42050 5.42557 5.43475 5.44547 5.45396 5.46092 5.47531 5.48536 5.49239 5.50771 5.51665 5.54545 5.56382 5.57648 5.58287 5.58731 5.58944 5.59910 5.60546 5.61139 5.62796 5.63531 5.65300 5.66491 5.67327 5.69180 5.71986 5.73371 5.73918 5.74898 5.75461 5.78195 5.78317 5.79145 5.80269 5.82589 5.84882 5.87478 5.91115 5.92692 5.96077 5.98075 6.10081 6.44922 6.45957 6.49200 6.51666 6.56373 6.60416 6.64076 6.64311 6.64468 6.65735 6.68868 6.71110 6.73935 6.74698 6.75478 6.77739 6.86344 6.88634 6.90797 6.93744 6.94473 6.95648 6.96094 6.97729 6.99262 7.00242 7.01318 7.02205 7.03530 7.04536 7.05346 7.06639 7.08813 7.09428 7.10097 7.12964 7.14894 7.16126 7.17923 7.21980 7.35897 7.37358 7.39656 7.45110 7.46355 7.65600 8.04291 8.06311 14.35786 14.37177 14.37273 14.37641 14.38135 14.38845 14.39385 14.40048 14.40941 14.42761 14.42948 14.43481 14.44303 14.44719 14.45158 14.45313 14.46134 14.46615 14.47309 14.47669 14.49006 14.49768 14.50566 14.51443 14.53493 14.53894 14.60099 14.67070 14.67316 14.67993 14.68721 14.69094 14.70415 14.70911 14.71305 14.77973 14.91866 15.04919 15.05366 15.05502 15.07070 15.08175 15.08351 15.08543 15.08925 16.00800 19.33040 19.34773 19.36250 19.36658 19.38005 19.39492 19.40456 19.41367 19.44699 19.49006 19.51128 19.56899 19.58749 19.62201 19.63999 49.99929 50.00869 50.03180 50.04994 50.05831 50.06431 50.08197 50.09959 50.13951 66.98197 67.06580 67.07259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.212826 -0.383599 -0.464228 -0.472008 -1.279332 0.768051 0.702166 0.319995 0.285492 0.357953 -0.934606 0.474147 -0.897657 0.400378 0.449691 0.459766 -0.660947 0.352705 -0.731632 0.430339 -0.660760 0.305076 -0.813922 0.388535 0.404064 -0.790960 0.354223 0.436980 -0.770824 0.462328 0.295760 -0.00000 -5.4602 -0.2987 4.9098 7.3491 -74.3835 -71.3140 -95.1430 18.4225 -12.1841 -4.3404 5.8966 8.9662 -14.8628 18.4225 -12.1841 -4.3404 5.7344 6.3487 22.9104 -64.3552 -24.6829 74.7330 -12.2827 -20.1928 13.6455 0.0147 -1735.2349 -1107.3439 -756.5215 250.0648 -158.4048 96.3752 -32.9516 -70.0440 -34.9604 -585.5001 -441.3651 -417.6439 3.1336 -36.3835 -12.8692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF10water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0899216 RMSD=2.045e-09 Dipole=-2.1201459,0.2387006,1.9513857 Quadrupole=13.3744959,-2.2000628,-11.1744331,12.9831661,-6.8521873,1.7731454 PG=C01 [X(B1F3H18O9)] 0 0.9280134623 -1.7009167918 -0.3898633839 0 -0.1598418613 -2.5900233281 -0.4296184849 0 1.0408817348 -1.1651634308 0.9290084641 0 2.1191059133 -2.3501688806 -0.7111460225 0 0.6841515705 -0.6136128236 -1.3697187874 0 -0.3039882798 -0.3447798718 -1.5465364353 0 1.2680721512 0.2363053281 -1.2504475927 0 -3.5805168688 0.7648033848 2.1288288587 0 4.2474100792 -0.0931288977 0.9641246828 0 -1.9730277027 -2.1656547937 0.0852765788 0 2.1270169508 1.4424511794 -1.0372832628 0 1.5243814638 2.1148926644 -0.6440913993 0 -1.7093365667 0.0209482186 -1.8765941132 0 -2.250291362 -0.5637999967 -1.307254427 0 2.7053179642 1.1606649185 -0.2943822829 0 -1.8957279323 0.9324491449 -1.5451808448 0 3.4465196528 0.4025655573 1.1770500323 0 2.753332884 -0.270252111 1.265913991 0 -2.9227400443 0.7454935245 1.4229642481 0 -2.9710045228 -0.1494904002 1.0264376724 0 -2.805561896 -1.6671222025 0.0585798451 0 -3.5078818938 -2.323024942 -0.0351399747 0 -2.3031757979 2.4526667969 -0.7327949197 0 -2.626452065 1.9915494489 0.0657696409 0 -1.4257675411 2.7974321518 -0.4715858606 0 -0.2421595718 1.1528034065 2.0350263125 0 0.1965910476 0.3706469783 1.6663569555 0 -1.1985897391 0.9961402675 1.8808647502 0 0.2812954702 3.0610002677 0.1835975361 0 0.1363240351 2.4437267309 0.9441269358 0 0.5374061493 3.9092651966 0.56637636