Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization 8h2O-BF3/ CONF19 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3571,-1.3485,.4095;2.1174,-2.4339,.7118;2.1147,-.1606,.4167;.7241,-1.4974,-.8287;.2872,-1.1786,1.4735;.0459,-.2279,1.7296;-.5929,-1.6848,1.278;2.1174,1.0794,-.7893;-1.3608,1.1847,-2.0649;-1.9332,-2.2109,.9134;-2.4703,-1.3929,.7408;-.526,1.1659,2.0918;-.3433,1.8608,1.3912;-1.8837,-2.6941,.0851;-.2182,1.519,2.9291;1.9428,1.8162,-1.4018;2.7972,2.1529,-1.6783;-2.0408,1.6525,-1.5065;-2.6405,2.0939,-2.1111;-.1881,2.8936,.1911;.6258,2.7328,-.3109;-.9072,2.6572,-.4219;-.0982,.5112,-2.8461;.0685,-.3543,-2.4563;.6745,1.034,-2.5727;-3.0708,.1568,.6114;-2.7894,.6355,-.1902;-2.6456,.6273,1.3363; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084031/Gau-5607.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084031/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF19/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 18 20 20 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 23 11 14 26 13 15 20 17 25 19 22 27 21 22 24 25 27 28 1.3593 1.4089 1.3986 1.5184 1.7298 1.0138 1.0339 1.5495 1.4853 0.9739 0.9965 1.6304 0.9937 0.9602 1.667 1.0035 0.9595 1.5909 0.9591 1.8951 0.9592 1.863 1.8241 0.9697 0.974 0.9637 0.9721 0.9752 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 19 19 22 13 13 21 18 9 9 24 16 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 22 23 23 23 25 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 25 25 19 22 27 22 27 27 21 22 22 20 24 25 25 23 27 28 28 111.7917 111.4064 109.1263 109.7363 106.3211 108.268 126.9869 116.7172 114.3646 107.7196 103.8141 110.0917 106.9951 113.1101 114.6167 107.2199 106.6843 101.3202 124.2634 106.8201 99.4513 115.0056 119.9525 117.0543 97.4852 111.3882 104.1888 104.6906 161.1742 108.1268 104.9912 103.4011 158.0707 114.5966 103.693 104.5658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 3 18 10 12 18 5 5 3 18 10 12 18 6 7 8 9 11 13 27 6 7 8 9 11 13 27 12 10 16 23 26 20 26 12 10 16 23 26 20 26 8 4 13 5 3 1 1 8 4 13 5 3 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 184.4722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.1394 169.1786 176.1391 168.5986 179.1933 174.6415 173.4697 189.1682 183.4282 186.7452 186.853 173.3763 171.7533 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 19 19 22 22 27 27 8 17 9 19 27 9 9 19 19 22 22 13 21 9 24 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 16 16 18 18 18 18 18 18 18 18 18 20 20 23 23 3 3 3 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 23 23 23 23 23 23 25 25 22 22 22 26 26 26 26 26 26 22 22 25 25 8 8 8 6 7 6 7 6 7 17 25 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 24 25 24 25 24 25 23 23 20 20 20 11 28 11 28 11 28 18 18 16 16 132.7257 8.5982 -108.2778 143.5095 -89.4777 22.781 149.7938 -95.0721 31.9408 -136.6679 -3.0974 -108.0244 4.6828 20.2684 132.9756 20.5084 -105.3204 -107.7094 126.4618 72.4997 -38.1574 -41.8607 -152.5179 -32.2412 79.1602 97.2922 -151.3064 -138.5864 112.709 97.1729 -11.5317 -3.4124 -112.117 42.6116 161.9947 -52.7754 -168.5286 64.2304 -0.753 108.7375 128.7002 -121.8093 -103.2155 6.275 -49.7153 67.3598 58.5504 -54.7093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 951.0525399126 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.83D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 25 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00267 0.00407 0.00476 0.00601 0.00654 0.00807 0.00863 0.01090 0.01361 0.01479 0.01648 0.01911 0.02162 0.02322 0.02497 0.02601 0.02866 0.03117 0.03348 0.03617 0.03727 0.04094 0.04542 0.04674 0.04888 0.05203 0.05427 0.05579 0.05898 0.06479 0.06698 0.07389 0.07658 0.08117 0.08404 0.08769 0.09086 0.09396 0.09839 0.09970 0.10605 0.10843 0.11486 0.11816 0.12243 0.12417 0.13069 0.13568 0.13714 0.14090 0.14966 0.16242 0.17226 0.18637 0.20156 0.27478 0.31146 0.39277 0.40650 0.42843 0.44570 0.45668 0.46488 0.48500 0.51390 0.51743 0.52732 0.53354 0.53726 0.54038 0.54996 0.55474 0.55593 0.55672 0.56043 0.59183 0.67372 -1.12360900e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.57425 2.67437 2.66876 2.88835 3.30414 1.89259 1.93580 3.09107 2.89316 1.84609 1.88242 3.15013 1.87505 1.81829 3.22420 1.89731 1.81882 3.05955 1.81836 3.65075 1.81811 3.55032 3.51645 1.84061 1.84430 1.83389 1.83824 1.84456 1.83381 1.97028 1.95006 1.90515 1.91720 1.83991 1.87559 2.28789 2.00892 1.98455 1.87974 1.79992 2.01887 1.87880 1.98667 2.06482 1.87552 1.86731 1.75485 2.20919 1.87266 1.67913 1.93163 2.18567 2.10082 1.64566 1.95922 1.86781 1.84141 2.78751 1.93542 1.90016 1.80483 2.72155 2.08280 1.81568 1.82496 3.24274 3.14480 2.89849 3.00456 2.88998 3.10161 2.98337 2.99884 3.30946 3.29404 3.28982 3.34408 2.98414 2.98838 2.27010 0.08101 -1.93485 2.56203 -1.54090 0.44095 2.62121 -1.60332 0.57694 -2.41255 -0.04724 -1.79223 0.22793 0.40649 2.42664 0.26869 -2.01904 -1.91993 2.07552 1.37745 -0.57537 -0.72574 -2.67856 -0.51610 1.46881 1.86104 -2.43723 -2.40664 1.94262 1.63146 -0.30246 -0.01515 -1.94908 0.78610 2.89003 -0.91915 -2.94878 1.02452 -0.22310 1.70380 2.02266 -2.33363 -1.91078 0.01611 -0.84619 1.24353 1.16519 -0.89366 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00009 0.00017 0.00013 -0.00001 -0.00004 0.00011 0.00020 -0.00001 0.00002 -0.00015 -0.00001 -0.00000 0.00010 0.00000 0.00001 0.00007 0.00000 0.00032 -0.00000 0.00035 0.00018 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00004 0.00005 -0.00002 -0.00002 0.00017 -0.00001 0.00001 0.00002 0.00005 -0.00018 0.00002 0.00004 -0.00009 -0.00004 -0.00004 -0.00002 0.00033 -0.00002 0.00004 -0.00014 0.00017 -0.00018 0.00014 -0.00017 -0.00000 -0.00006 -0.00032 0.00016 0.00011 0.00007 -0.00053 -0.00020 0.00015 -0.00003 0.00010 -0.00002 0.00015 0.00024 -0.00012 0.00005 -0.00005 0.00005 -0.00004 0.00001 -0.00002 0.00008 0.00006 0.00000 0.00028 0.00020 0.00021 -0.00027 -0.00025 -0.00022 -0.00020 -0.00025 -0.00023 -0.00032 0.00002 -0.00029 -0.00032 -0.00029 -0.00032 0.00008 0.00019 0.00003 0.00014 0.00019 0.00023 0.00042 0.00046 0.00023 0.00009 0.00008 -0.00006 0.00016 -0.00009 -0.00006 -0.00031 -0.00025 -0.00050 -0.00004 0.00010 -0.00004 -0.00013 -0.00015 -0.00022 -0.00013 -0.00058 -0.00049 -0.00030 -0.00022 0.00029 0.00006 0.00006 -0.00021 -0.00003 0.00001 -0.00001 -0.00007 0.00017 0.00005 -0.00002 -0.00022 0.00005 -0.00003 -0.00003 0.00015 0.00002 -0.00001 -0.00030 -0.00004 -0.00001 0.00013 -0.00001 0.00031 -0.00001 0.00025 0.00014 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00007 0.00007 0.00002 0.00004 0.00010 -0.00007 -0.00006 0.00016 -0.00004 0.00005 -0.00001 0.00007 -0.00002 -0.00004 0.00013 -0.00003 -0.00001 0.00008 0.00014 -0.00012 -0.00007 0.00003 -0.00009 -0.00008 -0.00006 -0.00005 -0.00008 0.00004 0.00002 -0.00007 -0.00034 -0.00011 0.00001 0.00001 -0.00008 -0.00010 -0.00008 0.00010 0.00005 0.00021 0.00002 0.00014 0.00011 0.00002 -0.00000 -0.00001 -0.00005 0.00018 0.00024 0.00022 0.00020 0.00013 0.00017 0.00010 0.00021 0.00014 -0.00040 -0.00036 -0.00012 -0.00001 -0.00014 -0.00004 -0.00017 -0.00020 -0.00009 -0.00013 -0.00006 0.00012 -0.00015 0.00003 0.00024 0.00009 0.00033 0.00018 0.00001 0.00002 0.00011 0.00012 0.00007 0.00008 0.00026 0.00032 -0.00010 -0.00010 0.00006 0.00018 -0.00002 0.00029 0.00009 0.00007 -0.00013 0.00001 -0.00016 -0.00018 -0.00011 -0.00002 -0.00000 -0.00010 0.00010 0.00030 0.00004 -0.00006 -0.00010 0.00025 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00020 -0.00004 -0.00001 0.00020 -0.00000 0.00064 -0.00001 0.00060 0.00032 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00005 -0.00002 0.00005 -0.00000 0.00020 0.00009 -0.00006 -0.00005 0.00020 -0.00022 0.00007 0.00003 -0.00002 -0.00006 -0.00007 0.00011 0.00029 -0.00002 0.00012 0.00001 0.00005 -0.00025 0.00017 -0.00026 -0.00009 -0.00012 -0.00037 0.00008 0.00015 0.00009 -0.00060 -0.00054 0.00004 -0.00003 0.00011 -0.00009 0.00005 0.00016 -0.00002 0.00010 0.00016 0.00007 0.00010 0.00012 -0.00001 0.00008 0.00005 -0.00005 0.00047 0.00044 0.00043 -0.00007 -0.00012 -0.00005 -0.00010 -0.00004 -0.00009 -0.00072 -0.00034 -0.00041 -0.00034 -0.00043 -0.00036 -0.00009 -0.00001 -0.00006 0.00001 0.00013 0.00036 0.00027 0.00049 0.00047 0.00018 0.00041 0.00011 0.00018 -0.00006 0.00006 -0.00019 -0.00018 -0.00042 0.00023 0.00042 -0.00013 -0.00023 -0.00009 -0.00004 -0.00016 -0.00029 -0.00040 -0.00023 -0.00035 0.00029 -0.00011 -0.00011 -0.00032 2.57423 2.67437 2.66866 2.88845 3.30444 1.89264 1.93573 3.09096 2.89341 1.84606 1.88241 3.15013 1.87505 1.81827 3.22400 1.89727 1.81881 3.05975 1.81835 3.65139 1.81810 3.55092 3.51677 1.84061 1.84427 1.83387 1.83822 1.84455 1.83380 1.97025 1.95010 1.90510 1.91718 1.83996 1.87558 2.28810 2.00901 1.98448 1.87969 1.80012 2.01865 1.87887 1.98670 2.06480 1.87546 1.86724 1.75496 2.20948 1.87263 1.67925 1.93164 2.18572 2.10057 1.64582 1.95896 1.86773 1.84129 2.78714 1.93550 1.90031 1.80492 2.72096 2.08226 1.81573 1.82494 3.24285 3.14471 2.89854 3.00472 2.88997 3.10171 2.98353 2.99891 3.30956 3.29416 3.28981 3.34415 2.98419 2.98833 2.27056 0.08145 -1.93442 2.56196 -1.54102 0.44091 2.62111 -1.60336 0.57684 -2.41327 -0.04759 -1.79264 0.22759 0.40606 2.42629 0.26860 -2.01905 -1.91999 2.07554 1.37758 -0.57501 -0.72547 -2.67807 -0.51563 1.46899 1.86145 -2.43712 -2.40646 1.94256 1.63152 -0.30265 -0.01533 -1.94950 0.78633 2.89046 -0.91928 -2.94901 1.02443 -0.22314 1.70364 2.02238 -2.33403 -1.91101 0.01577 -0.84589 1.24342 1.16508 -0.89398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.001060 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.618078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 18 20 20 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 23 11 14 26 13 15 20 17 25 19 22 27 21 22 24 25 27 28 1.3622 1.4152 1.4122 1.5284 1.7485 1.0015 1.0244 1.6357 1.531 0.9769 0.9961 1.667 0.9922 0.9622 1.7062 1.004 0.9625 1.619 0.9622 1.9319 0.9621 1.8787 1.8608 0.974 0.976 0.9705 0.9728 0.9761 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 19 19 22 13 13 21 18 9 9 24 16 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 22 23 23 23 25 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 25 25 19 22 27 22 27 27 21 22 22 20 24 25 25 23 27 28 28 112.8886 111.73 109.157 109.8476 105.4191 107.4632 131.0865 115.1027 113.7061 107.7012 103.1279 115.6727 107.6473 113.8279 118.3057 107.4595 106.9889 100.5456 126.5772 107.2952 96.2071 110.6742 125.2296 120.3681 94.2892 112.2551 107.0179 105.505 159.7124 110.8916 108.8712 103.4093 155.9335 119.3354 104.0309 104.5628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 3 18 10 12 18 5 5 3 18 10 12 6 7 8 9 11 13 27 6 7 8 9 11 13 12 10 16 23 26 20 26 12 10 16 23 26 20 8 4 13 5 3 1 1 8 4 13 5 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 185.7956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1838 166.0712 172.1486 165.5838 177.709 170.9343 171.8209 189.618 188.7347 188.493 191.6015 170.9788 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 19 19 22 22 27 27 8 17 9 19 27 9 9 19 19 22 22 13 21 9 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 16 16 18 18 18 18 18 18 18 18 18 20 20 23 3 3 3 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 23 23 23 23 23 23 25 25 22 22 22 26 26 26 26 26 26 22 22 25 8 8 8 6 7 6 7 6 7 17 25 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 24 25 24 25 24 25 23 23 20 20 20 11 28 11 28 11 28 18 18 16 130.067 4.6414 -110.8587 146.7936 -88.287 25.2647 150.1841 -91.8632 33.0561 -138.2291 -2.7069 -102.6871 13.0592 23.2902 139.0365 15.395 -115.6823 -110.0039 118.9188 78.9221 -32.9662 -41.5816 -153.47 -29.5706 84.1564 106.6299 -139.6431 -137.8901 111.304 93.4759 -17.3299 -0.868 -111.6738 45.0403 165.5867 -52.6633 -168.9528 58.7006 -12.7828 97.6203 115.8899 -133.7069 -109.4799 0.9233 -48.4829 71.249 66.7604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0297615446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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2.314770 0.000000 1.412245 2.296657 2.313961 0.000000 1.528448 2.357616 2.342908 2.371945 0.000000 2.153607 3.192648 2.423417 2.892676 1.001517 0.000000 2.155106 2.857051 3.213710 2.483038 1.024379 1.635930 0.000000 2.883130 3.874863 1.748477 3.045699 3.757068 3.546481 4.475461 0.000000 4.560497 5.822321 4.574787 3.659628 4.679367 4.368475 4.582451 3.907607 0.000000 3.490662 4.098479 4.612070 3.302572 2.547580 2.931999 1.530993 5.652937 4.680578 0.000000 3.848504 4.703329 4.765084 3.527450 2.882361 2.954206 2.004626 5.549446 4.033469 0.992235 0.000000 3.619794 4.765752 3.437070 4.129446 2.627748 1.635721 3.004386 3.943609 4.230228 3.854570 3.475087 0.000000 3.824638 5.082802 3.375163 4.160387 3.186372 2.238427 3.615585 3.415076 3.671480 4.448567 3.967526 1.004011 0.000000 3.698894 4.175808 4.934004 3.217288 3.112783 3.639787 2.132171 5.909406 4.740872 0.962196 1.577724 4.656179 5.142932 0.000000 4.272734 5.295280 3.967299 4.963907 3.221797 2.257204 3.675084 4.515786 5.121927 4.554813 4.229929 0.962476 1.585642 5.417715 0.000000 3.735563 4.788221 2.699863 3.647159 4.515260 4.197909 5.141929 0.976910 3.586016 6.178069 5.940956 4.306357 3.588790 6.410952 4.890533 0.000000 4.411540 5.309984 3.256290 4.401246 5.302618 5.012214 5.993364 1.558707 4.429902 7.088088 6.887119 5.114639 4.384732 7.304034 5.605192 0.962234 0.000000 5.077135 6.385229 5.074287 4.331648 4.912919 4.452103 4.765416 4.481363 0.996135 4.742942 3.945797 3.991123 3.435279 4.932704 4.820310 4.152341 5.005398 0.000000 5.986384 7.273677 5.988043 5.146327 5.849868 5.403760 5.645367 5.277227 1.577269 5.473143 4.636492 4.882112 4.305359 5.586160 5.671126 4.838765 5.620411 0.962104 0.000000 4.567620 5.891305 3.877468 4.570811 4.377754 3.572338 4.785875 3.120584 3.018203 5.510423 4.922737 2.615626 1.619042 6.032016 3.110845 2.832558 3.552733 2.814581 3.531435 0.000000 4.255157 5.533078 3.386627 4.239968 4.391487 3.716635 4.908299 2.298703 3.045194 5.775166 5.299305 3.127546 2.182768 6.206432 3.654081 1.887445 2.580172 3.146963 3.862080 0.974008 0.000000 4.779386 6.138220 4.314162 4.506710 4.584949 3.862273 4.801941 3.544708 2.219611 5.280203 4.586754 3.000448 2.121016 5.714595 3.646125 3.174350 3.964054 1.878747 2.557484 0.975962 1.552232 0.000000 3.870908 4.967922 3.855853 2.799331 4.527076 4.473560 4.583458 3.087820 1.666977 4.959291 4.613809 4.815752 4.295015 4.852513 5.717513 2.847852 3.586641 2.650709 3.158696 3.695663 3.277637 3.233987 0.000000 3.070650 4.096991 3.317633 1.873248 3.811483 3.934429 3.833030 2.984286 2.207793 4.264266 4.078721 4.582541 4.242493 4.107010 5.501677 3.058089 3.837629 3.116175 3.756204 4.002081 3.608297 3.652247 0.970450 0.000000 3.800762 4.907438 3.440192 2.999842 4.576674 4.438098 4.841805 2.318920 2.184953 5.469532 5.156370 4.706364 4.076010 5.471967 5.531740 1.931895 2.621756 3.057168 3.618973 3.316551 2.686164 3.066958 0.972753 1.525079 0.000000 4.587632 5.721710 5.072748 4.257453 3.644134 3.229351 3.127562 5.418363 3.291354 2.666069 1.706173 2.906402 3.140276 3.220038 3.650058 5.577174 6.531897 2.821522 3.457114 3.863628 4.469276 3.398111 4.409836 4.215911 4.870234 0.000000 4.668740 5.896115 5.012960 4.140670 4.003169 3.564328 3.601382 5.053275 2.400794 3.275236 2.344275 3.169256 3.092790 3.653954 3.990870 5.062444 6.008072 1.860824 2.489680 3.392616 3.953335 2.741405 3.701516 3.683912 4.189721 0.976102 0.000000 4.349448 5.515561 4.652869 4.297466 3.279756 2.650805 2.989269 5.046667 3.572445 2.952401 2.157671 2.011358 2.346080 3.682702 2.694427 5.251677 6.180823 3.093794 3.840307 3.335179 4.007543 3.088953 4.613171 4.419985 4.890357 0.970408 1.539741 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9662,-.5391,-.0326;-3.3101,-.7063,-.1797;-1.3672,-1.5564,.7479;-1.3115,-.4437,-1.2802;-1.7025,.7622,.7245;-.8986,.751,1.3216;-1.6281,1.584,.1174;.0351,-2.5576,.4503;2.3216,-.0708,-1.5136;-1.281,2.8122,-.7282;-.2944,2.8732,-.6427;.4915,.9687,2.1558;1.193,.2769,1.9627;-1.4891,2.7455,-1.6652;.4393,1.0681,3.1117;.94,-2.8686,.2536;.952,-3.8175,.4125;2.8905,.5728,-1.0092;3.703,.6904,-1.5108;2.3558,-.718,1.4342;1.9991,-1.5676,1.1186;2.7579,-.2968,.6509;1.259,-1.2346,-2.057;.3444,-.9124,-2.0202;1.2611,-1.9793,-1.4312;1.2931,2.6894,-.0451;1.894,2.0498,-.4726;1.1679,2.3438,.853; 0.6015702 0.4989122 0.3932289 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.73D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.76833007e+00 -5.12461650e-01 2.98507609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000279143 -0.002293123 0.004565775 0.003362641 -0.005787168 0.001719806 0.002041943 0.007348002 0.000262220 -0.006146642 0.001326503 -0.008862267 -0.002120958 0.000550184 0.001953892 0.001629472 -0.002875320 -0.001693520 0.003631813 0.001874291 0.000034562 0.001874386 -0.003163579 0.002683151 0.000268128 -0.000349604 -0.001854555 -0.001183470 -0.001031110 0.001625624 -0.000814478 -0.000648133 -0.000892535 -0.002826308 -0.001148129 -0.000524198 0.000305610 0.001255159 0.000790852 -0.000626520 -0.002168007 -0.002148102 0.000350675 0.001503486 0.002823316 -0.004538475 0.001784682 -0.000795598 0.002882385 0.001377762 -0.000961916 -0.000441510 0.000428675 0.003740084 -0.002373644 0.001365094 -0.002221030 -0.000320266 0.000720180 0.001364716 0.002828381 0.000171308 -0.002515809 -0.001952767 -0.000180225 -0.002068509 -0.001680141 0.001072308 -0.000933224 0.001597164 -0.005029518 0.002160099 0.002850735 0.001408465 0.000561156 -0.001693959 -0.002039317 0.000149854 0.000615072 0.001979059 -0.002140491 0.002201587 0.002548076 0.003176646 0.008862267 0.002500225 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.515490636163 -936.515491674262 -0.000001038099 -936.515491662327 0.000000011935 -936.515491693319 -0.000000030992 -936.515491693518 -0.000000000199 -936.515491693563 -0.000000000045 -936.515491694 6 9.336408870479e+02 -4.120339892432e+03 1.300442161870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16126.800S Fri May 5 10:23:27 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.989721 -0.284710 -0.456058 -0.437761 -0.883889 0.541810 0.510230 0.318022 0.442893 -0.666878 0.420449 -0.789608 0.444900 0.278185 0.299835 -0.699364 0.315969 -0.794965 0.301240 -0.633356 0.353804 0.335054 -0.589145 0.296296 0.336240 -0.595681 0.379483 0.267285 -0.00000 -24.66315 -24.65550 -24.63865 -19.18152 -19.16767 -19.16109 -19.15245 -19.14919 -19.13789 -19.13715 -19.12987 -6.87565 -1.21303 -1.17284 -1.16230 -1.08251 -1.05797 -1.04992 -1.04438 -1.03841 -1.02538 -1.02191 -1.01454 -0.60698 -0.60200 -0.58134 -0.57544 -0.56899 -0.56596 -0.55261 -0.54914 -0.54001 -0.53357 -0.51397 -0.50762 -0.46932 -0.45063 -0.44281 -0.43776 -0.42797 -0.42625 -0.41799 -0.40880 -0.40445 -0.39984 -0.39484 -0.38311 -0.37597 -0.37248 -0.36129 -0.35950 -0.35034 -0.34793 -0.33909 -0.33391 -0.32618 -0.02309 0.00257 0.01242 0.01815 0.04580 0.05540 0.06992 0.07299 0.07970 0.08479 0.09572 0.10631 0.11321 0.11934 0.12663 0.13521 0.14619 0.15364 0.15442 0.15738 0.15911 0.16975 0.17757 0.18597 0.19029 0.19374 0.19961 0.20192 0.21092 0.21939 0.22385 0.22698 0.23153 0.23273 0.23620 0.24222 0.24563 0.24951 0.25783 0.26182 0.26685 0.26947 0.27762 0.27985 0.28418 0.29316 0.29647 0.30367 0.30782 0.31760 0.33124 0.33988 0.34685 0.35099 0.36815 0.36923 0.37654 0.39693 0.40605 0.40828 0.42220 0.43983 0.44681 0.47123 0.48595 0.49077 0.49727 0.50327 0.51097 0.51572 0.52557 0.54485 0.55080 0.55590 0.56469 0.57677 0.57883 0.58817 0.59888 0.60550 0.61706 0.62059 0.63520 0.64687 0.66543 0.67159 0.68930 0.78107 0.91065 0.92473 0.93737 0.93780 0.94238 0.95937 0.97446 0.97725 0.98052 1.00122 1.01074 1.01460 1.01942 1.02832 1.04382 1.04880 1.05352 1.05778 1.06111 1.07099 1.08563 1.09291 1.10026 1.11064 1.16114 1.16334 1.22938 1.23853 1.24873 1.27346 1.27705 1.29004 1.29377 1.30636 1.31232 1.31635 1.31771 1.32830 1.33732 1.36851 1.38142 1.38302 1.39415 1.39765 1.41067 1.41532 1.41790 1.42440 1.43694 1.45033 1.45459 1.47187 1.47381 1.48660 1.50153 1.50725 1.52595 1.53280 1.53465 1.55140 1.56326 1.58708 1.60339 1.61576 1.63330 1.65140 1.68259 1.69883 1.71152 1.73362 1.73759 1.76857 1.77366 1.78716 1.80610 1.81315 1.84700 1.97311 2.00035 2.00888 2.01263 2.02037 2.03241 2.05719 2.10390 2.15405 2.16756 2.21104 2.22546 2.23019 2.26305 2.27162 2.29298 2.30481 2.32954 2.34765 2.37176 2.37459 2.39342 2.42510 2.48542 2.50496 2.52032 2.56156 2.59062 2.61071 2.63177 2.66965 2.68112 2.71165 2.73465 2.74254 2.80051 2.81955 2.84110 2.85253 3.04642 3.06169 3.07960 3.10268 3.10843 3.11846 3.12500 3.12506 3.13166 3.14488 3.15005 3.17070 3.17779 3.19412 3.21449 3.27194 3.28319 3.28579 3.29440 3.32467 3.32706 3.34039 3.35269 3.43293 3.63418 3.64618 3.66424 3.69443 3.70831 3.73059 3.75000 3.75857 3.78577 3.79157 3.80801 3.81533 3.82305 3.82977 3.86072 3.88050 3.88728 3.89579 3.89660 3.90419 3.91539 3.92551 3.93641 3.96813 3.97955 4.08275 4.24281 4.26252 4.37418 4.65217 4.66115 4.96469 4.97436 4.98337 4.99852 5.00352 5.01827 5.03484 5.08222 5.32170 5.36751 5.39177 5.39561 5.44342 5.45537 5.46768 5.50520 5.62973 5.63186 5.64789 5.64946 5.66004 5.68579 5.71966 5.72704 6.31456 6.32754 6.35942 6.39701 6.40372 6.46462 6.48550 6.63189 6.66749 14.55980 49.86546 49.87805 49.89505 49.90290 49.91140 49.92130 49.93152 49.94422 66.82380 66.83579 66.84851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969578 -0.266728 -0.452328 -0.436840 -0.836529 0.515978 0.514343 0.311540 0.425256 -0.660066 0.401243 -0.787099 0.432708 0.278065 0.305305 -0.691362 0.321050 -0.781565 0.309636 -0.645322 0.363090 0.336096 -0.603808 0.304312 0.325987 -0.629436 0.387945 0.288953 -0.00000 1.58579016e+00 -4.36128603e-01 2.81321162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0307 -1.1085 0.7150 4.2410 -83.3047 -69.6292 -67.5224 -5.0134 -2.9700 -3.9696 -9.8192 3.8562 5.9630 -5.0134 -2.9700 -3.9696 67.0229 -100.0145 29.6315 3.1894 13.6347 -31.0082 -6.7575 31.8201 1.2389 2.3995 -1562.9711 -1174.5958 -585.7975 12.6677 -114.0478 -67.5805 -53.6053 15.5116 -7.8577 -500.7324 -367.5088 -294.5837 -22.4202 26.7959 15.0538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5154917 7.337E-9 1.782E-5 -0.6875117,-2.3482267,3.0357384,7.6301267,1.3295161,0.6900962 C01 [X(B1F3H16O8)] -0.3233572 1.5695156 -0.4649099 -0.000012124 -0.000029101 0.000043225 -0.000017552 0.000025691 -0.000004982 -0.000000810 -0.000015467 -0.000016978 0.000008150 0.000008408 0.000002197 0.000026751 -0.000023574 -0.000033533 -0.000020782 0.000026043 0.000009703 0.000021360 0.000001549 0.000005170 0.000007490 0.000035402 -0.000016129 -0.000026698 0.000016604 0.000005982 -0.000004690 0.000005892 -0.000016479 -0.000001876 0.000014007 -0.000008499 0.000019220 0.000010807 -0.000004078 -0.000000726 -0.000030918 0.000026609 0.000001911 0.000005123 0.000010229 -0.000007539 -0.000001085 -0.000015564 0.000005737 -0.000015391 0.000025424 -0.000007920 -0.000005200 0.000006363 0.000010788 -0.000019853 -0.000022287 0.000005738 -0.000003646 0.000010744 0.000004457 0.000000481 -0.000036091 -0.000017931 -0.000000641 0.000011828 0.000016279 0.000024091 0.000022443 0.000025147 -0.000016032 0.000032160 -0.000010638 0.000023751 -0.000016158 -0.000012868 -0.000010695 -0.000040447 -0.000003817 0.000020300 0.000021494 0.000000798 -0.000028217 0.000003619 -0.000007854 -0.000018329 -0.000005964 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3611,-1.3933,.3571;2.1104,-2.5046,.6005;2.1205,-.1995,.3892;.6684,-1.4881,-.8699;.3168,-1.2404,1.4627;.0845,-.2956,1.7;-.5583,-1.7385,1.2744;2.2237,1.1275,-.7446;-1.4417,1.2398,-2.0943;-1.9643,-2.2611,.9681;-2.4677,-1.4359,.7442;-.5651,1.1658,2.0434;-.3628,1.8708,1.3578;-2.0327,-2.8576,.2162;-.3952,1.5485,2.91;2.0061,1.8724,-1.338;2.84,2.2678,-1.6104;-2.1369,1.735,-1.5808;-2.7453,2.1188,-2.2197;-.2056,2.8901,.1098;.6073,2.7254,-.4009;-.9414,2.7054,-.5043;-.08,.4932,-2.7004;.0944,-.3399,-2.2342;.6979,1.0374,-2.4885;-2.9293,.2042,.653;-2.779,.6978,-.1756;-2.3624,.6448,1.3058; Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization 8h2O-BF3/ CONF19 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3611,-1.3933,.3571;2.1104,-2.5046,.6005;2.1205,-.1995,.3892;.6684,-1.4881,-.8699;.3168,-1.2404,1.4627;.0845,-.2956,1.7;-.5583,-1.7385,1.2744;2.2237,1.1275,-.7446;-1.4417,1.2398,-2.0943;-1.9643,-2.2611,.9681;-2.4677,-1.4359,.7442;-.5651,1.1658,2.0434;-.3628,1.8708,1.3578;-2.0327,-2.8576,.2162;-.3952,1.5485,2.91;2.0061,1.8724,-1.338;2.84,2.2678,-1.6104;-2.1369,1.735,-1.5808;-2.7453,2.1188,-2.2197;-.2056,2.8901,.1098;.6073,2.7254,-.4009;-.9414,2.7054,-.5043;-.08,.4932,-2.7004;.0944,-.3399,-2.2342;.6979,1.0374,-2.4885;-2.9293,.2041,.653;-2.779,.6978,-.1756;-2.3624,.6448,1.3058; Optimization 8h2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 18 20 20 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 23 11 14 26 13 15 20 17 25 19 22 27 21 22 24 25 27 28 1.3622 1.4152 1.4122 1.5284 1.7485 1.0015 1.0244 1.6357 1.531 0.9769 0.9961 1.667 0.9922 0.9622 1.7062 1.004 0.9625 1.619 0.9622 1.9319 0.9621 1.8787 1.8608 0.974 0.976 0.9705 0.9728 0.9761 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 19 19 22 13 13 21 18 9 9 24 16 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 22 23 23 23 25 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 25 25 19 22 27 22 27 27 21 22 22 20 24 25 25 23 27 28 28 112.8886 111.73 109.157 109.8476 105.4191 107.4632 131.0865 115.1027 113.7061 107.7012 103.1279 115.6727 107.6473 113.8279 118.3057 107.4595 106.9889 100.5456 126.5772 107.2952 96.2071 110.6742 125.2296 120.3681 94.2892 112.2551 107.0179 105.505 159.7124 110.8916 108.8712 103.4093 155.9335 119.3354 104.0309 104.5628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 3 18 10 12 18 5 5 3 18 10 12 18 6 7 8 9 11 13 27 6 7 8 9 11 13 27 12 10 16 23 26 20 26 12 10 16 23 26 20 26 8 4 13 5 3 1 1 8 4 13 5 3 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 185.7956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1838 166.0712 172.1486 165.5838 177.709 170.9343 171.8209 189.618 188.7347 188.493 191.6015 170.9788 171.2217 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 19 19 22 22 27 27 8 17 9 19 27 9 9 19 19 22 22 13 21 9 24 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 16 16 18 18 18 18 18 18 18 18 18 20 20 23 23 3 3 3 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 23 23 23 23 23 23 25 25 22 22 22 26 26 26 26 26 26 22 22 25 25 8 8 8 6 7 6 7 6 7 17 25 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 24 25 24 25 24 25 23 23 20 20 20 11 28 11 28 11 28 18 18 16 16 130.067 4.6414 -110.8587 146.7936 -88.287 25.2647 150.1841 -91.8632 33.0561 -138.2291 -2.7069 -102.6871 13.0592 23.2902 139.0365 15.395 -115.6823 -110.0039 118.9188 78.9221 -32.9662 -41.5816 -153.47 -29.5706 84.1564 106.6299 -139.6431 -137.8901 111.304 93.4759 -17.3299 -0.868 -111.6738 45.0403 165.5867 -52.6633 -168.9528 58.7006 -12.7828 97.6203 115.8899 -133.7069 -109.4799 0.9233 -48.4829 71.249 66.7604 -51.2032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00093 0.00101 0.00152 0.00158 0.00231 0.00256 0.00368 0.00425 0.00524 0.00568 0.00631 0.00758 0.00793 0.00810 0.00980 0.01013 0.01118 0.01192 0.01266 0.01355 0.01518 0.01556 0.01611 0.01644 0.01761 0.01866 0.01949 0.02023 0.02279 0.02441 0.02497 0.02591 0.02625 0.02749 0.02841 0.03083 0.03398 0.03801 0.03963 0.04392 0.05164 0.05634 0.06375 0.06739 0.07121 0.07316 0.08169 0.08393 0.08802 0.09615 0.09923 0.11639 0.11971 0.13085 0.14832 0.22570 0.24865 0.28721 0.29425 0.36163 0.37104 0.38761 0.40974 0.41782 0.43542 0.46272 0.48031 0.48227 0.49277 0.49747 0.50053 0.50775 0.52266 0.53925 0.53961 0.54000 0.54159 Angle between quadratic step and forces= 63.12 degrees. 1 2 3 0.00116994 0.00000133 0.00000000 0.00000124 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.57425 2.67437 2.66876 2.88835 3.30414 1.89259 1.93580 3.09107 2.89316 1.84609 1.88242 3.15013 1.87505 1.81829 3.22420 1.89731 1.81882 3.05955 1.81836 3.65075 1.81811 3.55032 3.51645 1.84061 1.84430 1.83389 1.83824 1.84456 1.83381 1.97028 1.95006 1.90515 1.91720 1.83991 1.87559 2.28789 2.00892 1.98455 1.87974 1.79992 2.01887 1.87880 1.98667 2.06482 1.87552 1.86731 1.75485 2.20919 1.87266 1.67913 1.93163 2.18567 2.10082 1.64566 1.95922 1.86781 1.84141 2.78751 1.93542 1.90016 1.80483 2.72155 2.08280 1.81568 1.82496 3.24274 3.14480 2.89849 3.00456 2.88998 3.10161 2.98337 2.99884 3.30946 3.29404 3.28982 3.34408 2.98414 2.98838 2.27010 0.08101 -1.93485 2.56203 -1.54090 0.44095 2.62121 -1.60332 0.57694 -2.41255 -0.04724 -1.79223 0.22793 0.40649 2.42664 0.26869 -2.01904 -1.91993 2.07552 1.37745 -0.57537 -0.72574 -2.67856 -0.51610 1.46881 1.86104 -2.43723 -2.40664 1.94262 1.63146 -0.30246 -0.01515 -1.94908 0.78610 2.89003 -0.91915 -2.94878 1.02452 -0.22310 1.70380 2.02266 -2.33363 -1.91078 0.01611 -0.84619 1.24353 1.16519 -0.89366 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 0.00009 -0.00022 0.00076 0.00010 -0.00005 -0.00059 0.00011 -0.00009 -0.00015 0.00076 0.00009 -0.00003 -0.00083 -0.00011 -0.00002 0.00042 -0.00001 0.00341 -0.00002 0.00174 0.00022 0.00001 -0.00012 -0.00003 -0.00014 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00016 0.00018 -0.00000 0.00048 0.00035 -0.00009 -0.00015 0.00060 0.00014 0.00012 -0.00004 0.00030 -0.00005 -0.00013 0.00026 0.00067 -0.00007 0.00003 0.00135 -0.00018 -0.00088 0.00016 -0.00051 -0.00009 0.00003 -0.00120 -0.00035 0.00084 0.00016 -0.00279 -0.00232 -0.00050 -0.00002 0.00016 0.00004 0.00022 -0.00001 0.00036 0.00009 0.00094 0.00001 0.00031 0.00032 -0.00026 -0.00027 0.00019 -0.00011 0.00144 0.00156 0.00154 0.00023 0.00024 0.00010 0.00011 0.00020 0.00021 -0.00316 -0.00222 -0.00122 -0.00068 -0.00102 -0.00047 0.00033 0.00009 0.00034 0.00009 -0.00031 0.00089 -0.00099 0.00022 0.00052 0.00031 0.00080 0.00059 -0.00034 -0.00081 -0.00021 -0.00069 -0.00046 -0.00094 0.00119 0.00171 -0.00024 -0.00009 0.00115 -0.00029 -0.00148 0.00029 -0.00090 -0.00049 -0.00169 -0.00030 -0.00091 -0.00060 -0.00066 -0.00008 -0.00004 0.00009 -0.00022 0.00076 0.00010 -0.00005 -0.00059 0.00011 -0.00009 -0.00015 0.00076 0.00009 -0.00003 -0.00083 -0.00011 -0.00002 0.00042 -0.00001 0.00341 -0.00002 0.00174 0.00022 0.00001 -0.00012 -0.00003 -0.00014 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00016 0.00018 -0.00000 0.00048 0.00035 -0.00009 -0.00015 0.00060 0.00014 0.00012 -0.00004 0.00030 -0.00005 -0.00013 0.00026 0.00067 -0.00007 0.00003 0.00135 -0.00018 -0.00088 0.00016 -0.00051 -0.00009 0.00003 -0.00120 -0.00035 0.00084 0.00016 -0.00279 -0.00232 -0.00050 -0.00002 0.00016 0.00004 0.00022 -0.00001 0.00036 0.00009 0.00094 0.00001 0.00031 0.00032 -0.00026 -0.00027 0.00019 -0.00011 0.00144 0.00156 0.00154 0.00023 0.00024 0.00010 0.00011 0.00020 0.00021 -0.00316 -0.00222 -0.00122 -0.00068 -0.00102 -0.00047 0.00033 0.00009 0.00034 0.00009 -0.00031 0.00089 -0.00099 0.00022 0.00052 0.00031 0.00080 0.00059 -0.00034 -0.00081 -0.00021 -0.00069 -0.00046 -0.00094 0.00119 0.00171 -0.00024 -0.00009 0.00115 -0.00029 -0.00148 0.00029 -0.00090 -0.00049 -0.00169 -0.00030 -0.00091 -0.00060 -0.00066 2.57417 2.67433 2.66885 2.88813 3.30490 1.89270 1.93574 3.09047 2.89327 1.84600 1.88227 3.15089 1.87514 1.81826 3.22337 1.89720 1.81879 3.05997 1.81834 3.65416 1.81810 3.55206 3.51667 1.84062 1.84418 1.83386 1.83809 1.84456 1.83377 1.97031 1.95004 1.90512 1.91704 1.84009 1.87558 2.28837 2.00927 1.98445 1.87959 1.80052 2.01901 1.87892 1.98664 2.06512 1.87547 1.86718 1.75512 2.20986 1.87258 1.67916 1.93298 2.18549 2.09994 1.64582 1.95871 1.86773 1.84144 2.78631 1.93507 1.90100 1.80499 2.71877 2.08048 1.81518 1.82494 3.24290 3.14484 2.89871 3.00455 2.89035 3.10170 2.98430 2.99885 3.30976 3.29436 3.28957 3.34381 2.98433 2.98827 2.27154 0.08257 -1.93330 2.56226 -1.54066 0.44105 2.62132 -1.60312 0.57715 -2.41572 -0.04947 -1.79345 0.22725 0.40547 2.42617 0.26903 -2.01894 -1.91960 2.07562 1.37714 -0.57448 -0.72672 -2.67834 -0.51558 1.46912 1.86184 -2.43664 -2.40698 1.94181 1.63125 -0.30315 -0.01561 -1.95001 0.78729 2.89175 -0.91939 -2.94887 1.02567 -0.22339 1.70232 2.02295 -2.33453 -1.91128 0.01443 -0.84648 1.24262 1.16459 -0.89433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.004340 0.001170 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.384370e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.7711429506 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0297911300 0.000000 1.362234 0.000000 1.415215 2.314770 0.000000 1.412245 2.296657 2.313961 0.000000 1.528448 2.357616 2.342908 2.371945 0.000000 2.153607 3.192648 2.423417 2.892676 1.001517 0.000000 2.155106 2.857051 3.213710 2.483038 1.024379 1.635930 0.000000 2.883130 3.874863 1.748477 3.045699 3.757068 3.546481 4.475461 0.000000 4.560497 5.822321 4.574787 3.659628 4.679367 4.368475 4.582451 3.907607 0.000000 3.490662 4.098479 4.612070 3.302572 2.547580 2.931999 1.530993 5.652937 4.680578 0.000000 3.848504 4.703329 4.765084 3.527450 2.882361 2.954206 2.004626 5.549446 4.033469 0.992235 0.000000 3.619794 4.765752 3.437070 4.129446 2.627748 1.635721 3.004386 3.943609 4.230228 3.854570 3.475087 0.000000 3.824638 5.082802 3.375163 4.160387 3.186372 2.238427 3.615585 3.415076 3.671480 4.448567 3.967526 1.004011 0.000000 3.698894 4.175808 4.934004 3.217288 3.112783 3.639787 2.132171 5.909406 4.740872 0.962196 1.577724 4.656179 5.142932 0.000000 4.272734 5.295280 3.967299 4.963907 3.221797 2.257204 3.675084 4.515786 5.121927 4.554813 4.229929 0.962476 1.585642 5.417715 0.000000 3.735563 4.788221 2.699863 3.647159 4.515260 4.197909 5.141929 0.976910 3.586016 6.178069 5.940956 4.306357 3.588790 6.410952 4.890533 0.000000 4.411540 5.309984 3.256290 4.401246 5.302618 5.012214 5.993364 1.558707 4.429902 7.088088 6.887119 5.114639 4.384732 7.304034 5.605192 0.962234 0.000000 5.077135 6.385229 5.074287 4.331648 4.912919 4.452103 4.765416 4.481363 0.996135 4.742942 3.945797 3.991123 3.435279 4.932704 4.820310 4.152341 5.005398 0.000000 5.986384 7.273677 5.988043 5.146327 5.849868 5.403760 5.645367 5.277227 1.577269 5.473143 4.636492 4.882112 4.305359 5.586160 5.671126 4.838765 5.620411 0.962104 0.000000 4.567620 5.891305 3.877468 4.570811 4.377754 3.572338 4.785875 3.120584 3.018203 5.510423 4.922737 2.615626 1.619042 6.032016 3.110845 2.832558 3.552733 2.814581 3.531435 0.000000 4.255157 5.533078 3.386627 4.239968 4.391487 3.716635 4.908299 2.298703 3.045194 5.775166 5.299305 3.127546 2.182768 6.206432 3.654081 1.887445 2.580172 3.146963 3.862080 0.974008 0.000000 4.779386 6.138220 4.314162 4.506710 4.584949 3.862273 4.801941 3.544708 2.219611 5.280203 4.586754 3.000448 2.121016 5.714595 3.646125 3.174350 3.964054 1.878747 2.557484 0.975962 1.552232 0.000000 3.870908 4.967922 3.855853 2.799331 4.527076 4.473560 4.583458 3.087820 1.666977 4.959291 4.613809 4.815752 4.295015 4.852513 5.717513 2.847852 3.586641 2.650709 3.158696 3.695663 3.277637 3.233987 0.000000 3.070650 4.096991 3.317633 1.873248 3.811483 3.934429 3.833030 2.984286 2.207793 4.264266 4.078721 4.582541 4.242493 4.107010 5.501677 3.058089 3.837629 3.116175 3.756204 4.002081 3.608297 3.652247 0.970450 0.000000 3.800762 4.907438 3.440192 2.999842 4.576674 4.438098 4.841805 2.318920 2.184953 5.469532 5.156370 4.706364 4.076010 5.471967 5.531740 1.931895 2.621756 3.057168 3.618973 3.316551 2.686164 3.066958 0.972753 1.525079 0.000000 4.587632 5.721710 5.072748 4.257453 3.644134 3.229351 3.127562 5.418363 3.291354 2.666069 1.706173 2.906402 3.140276 3.220038 3.650058 5.577174 6.531897 2.821522 3.457114 3.863628 4.469276 3.398111 4.409836 4.215911 4.870234 0.000000 4.668740 5.896115 5.012960 4.140670 4.003169 3.564328 3.601382 5.053275 2.400794 3.275236 2.344275 3.169256 3.092790 3.653954 3.990870 5.062444 6.008072 1.860824 2.489680 3.392616 3.953335 2.741405 3.701516 3.683912 4.189721 0.976102 0.000000 4.349448 5.515561 4.652869 4.297466 3.279756 2.650805 2.989269 5.046667 3.572445 2.952401 2.157671 2.011358 2.346080 3.682702 2.694427 5.251677 6.180823 3.093794 3.840307 3.335179 4.007543 3.088953 4.613171 4.419985 4.890357 0.970408 1.539741 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9662,-.5391,-.0326;-3.3101,-.7063,-.1797;-1.3672,-1.5564,.7479;-1.3115,-.4437,-1.2802;-1.7025,.7622,.7245;-.8986,.751,1.3216;-1.6281,1.584,.1174;.0351,-2.5576,.4503;2.3216,-.0708,-1.5136;-1.281,2.8122,-.7282;-.2944,2.8732,-.6427;.4915,.9687,2.1558;1.193,.2769,1.9627;-1.4891,2.7455,-1.6652;.4393,1.0681,3.1117;.94,-2.8686,.2536;.952,-3.8175,.4125;2.8905,.5728,-1.0092;3.703,.6904,-1.5108;2.3558,-.718,1.4342;1.9991,-1.5676,1.1186;2.7579,-.2968,.6509;1.259,-1.2346,-2.057;.3444,-.9124,-2.0202;1.2611,-1.9793,-1.4312;1.2931,2.6894,-.0451;1.894,2.0498,-.4726;1.1679,2.3438,.853; 0.6015702 0.4989122 0.3932289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.73D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515491693555 -936.515491694 1 9.336408873298e+02 -4.120339896714e+03 1.300442165870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.15% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.94D+01 1.10D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.43D+00 2.12D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 5.64D-02 2.37D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.63D-04 1.67D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.58D-07 5.34D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.35D-10 1.13D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.57D-13 2.46D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 7.18D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.813 -0.444 85.552 0.464 -1.925 79.951 100.949 -0.605 98.256 -0.092 -2.595 98.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7260.700S Fri May 5 10:38:35 2023 -24.66315 -24.65550 -24.63865 -19.18152 -19.16767 -19.16109 -19.15245 -19.14919 -19.13790 -19.13715 -19.12987 -6.87565 -1.21303 -1.17284 -1.16230 -1.08251 -1.05797 -1.04992 -1.04438 -1.03841 -1.02538 -1.02191 -1.01454 -0.60698 -0.60200 -0.58134 -0.57544 -0.56899 -0.56596 -0.55261 -0.54914 -0.54001 -0.53357 -0.51397 -0.50762 -0.46932 -0.45063 -0.44281 -0.43776 -0.42797 -0.42625 -0.41799 -0.40880 -0.40445 -0.39984 -0.39484 -0.38311 -0.37597 -0.37248 -0.36129 -0.35950 -0.35034 -0.34793 -0.33909 -0.33391 -0.32618 -0.02309 0.00257 0.01242 0.01815 0.04580 0.05540 0.06992 0.07299 0.07970 0.08479 0.09572 0.10631 0.11321 0.11934 0.12663 0.13521 0.14619 0.15364 0.15442 0.15738 0.15911 0.16975 0.17757 0.18597 0.19029 0.19374 0.19961 0.20192 0.21092 0.21939 0.22385 0.22698 0.23153 0.23273 0.23620 0.24222 0.24563 0.24951 0.25783 0.26182 0.26685 0.26947 0.27762 0.27985 0.28418 0.29316 0.29647 0.30367 0.30782 0.31760 0.33124 0.33988 0.34685 0.35099 0.36815 0.36923 0.37654 0.39693 0.40605 0.40828 0.42220 0.43983 0.44681 0.47123 0.48595 0.49077 0.49727 0.50327 0.51097 0.51572 0.52557 0.54485 0.55080 0.55590 0.56469 0.57677 0.57883 0.58817 0.59888 0.60550 0.61706 0.62059 0.63520 0.64687 0.66543 0.67159 0.68930 0.78107 0.91065 0.92473 0.93737 0.93780 0.94238 0.95937 0.97446 0.97725 0.98052 1.00122 1.01074 1.01460 1.01942 1.02832 1.04382 1.04880 1.05352 1.05778 1.06111 1.07099 1.08563 1.09291 1.10026 1.11064 1.16114 1.16334 1.22938 1.23853 1.24873 1.27346 1.27705 1.29004 1.29377 1.30636 1.31232 1.31635 1.31771 1.32830 1.33732 1.36851 1.38142 1.38302 1.39415 1.39765 1.41067 1.41532 1.41790 1.42440 1.43694 1.45033 1.45459 1.47187 1.47381 1.48660 1.50153 1.50725 1.52595 1.53280 1.53465 1.55140 1.56326 1.58708 1.60339 1.61576 1.63330 1.65140 1.68259 1.69883 1.71152 1.73362 1.73759 1.76857 1.77366 1.78716 1.80610 1.81315 1.84700 1.97311 2.00035 2.00888 2.01263 2.02037 2.03241 2.05719 2.10390 2.15405 2.16756 2.21104 2.22546 2.23019 2.26305 2.27162 2.29298 2.30481 2.32954 2.34765 2.37176 2.37459 2.39342 2.42510 2.48542 2.50496 2.52032 2.56156 2.59062 2.61071 2.63177 2.66965 2.68112 2.71165 2.73465 2.74254 2.80051 2.81955 2.84110 2.85253 3.04642 3.06169 3.07960 3.10268 3.10843 3.11846 3.12500 3.12506 3.13166 3.14488 3.15005 3.17070 3.17779 3.19412 3.21449 3.27194 3.28319 3.28579 3.29440 3.32467 3.32706 3.34039 3.35269 3.43293 3.63418 3.64618 3.66424 3.69443 3.70831 3.73059 3.75000 3.75857 3.78577 3.79157 3.80801 3.81533 3.82305 3.82977 3.86072 3.88050 3.88728 3.89579 3.89660 3.90419 3.91539 3.92551 3.93641 3.96813 3.97955 4.08275 4.24281 4.26252 4.37418 4.65217 4.66115 4.96469 4.97436 4.98337 4.99852 5.00352 5.01827 5.03484 5.08222 5.32170 5.36751 5.39177 5.39561 5.44342 5.45537 5.46768 5.50520 5.62973 5.63186 5.64789 5.64946 5.66004 5.68579 5.71966 5.72704 6.31456 6.32754 6.35942 6.39701 6.40372 6.46462 6.48550 6.63189 6.66749 14.55980 49.86546 49.87805 49.89505 49.90290 49.91140 49.92130 49.93152 49.94422 66.82380 66.83579 66.84851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969580 -0.266729 -0.452328 -0.436841 -0.836529 0.515978 0.514343 0.311540 0.425256 -0.660066 0.401243 -0.787099 0.432708 0.278065 0.305305 -0.691362 0.321049 -0.781565 0.309636 -0.645322 0.363090 0.336096 -0.603808 0.304312 0.325987 -0.629436 0.387945 0.288953 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.969580 -0.266729 -0.452328 -0.436841 0.193792 0.019242 -0.049086 -0.058772 -0.046673 0.053864 0.026491 0.047461 -0.00000 1.58579002e+00 -4.36128533e-01 2.81321347e-01 8.68126406e+01 -4.44068168e-01 8.55524719e+01 4.63859152e-01 -1.92522959e+00 7.99513803e+01 -3.5336 -3.0055 -2.2575 -0.0004 0.0001 0.0007 27.9546 48.8935 50.8672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9516 48.8931 50.8670 61.7047 72.6844 76.9064 87.5882 94.7301 114.6002 151.0428 157.4894 167.2751 178.6238 189.6358 198.4844 220.9435 234.0113 252.6946 289.3300 290.7553 310.8220 313.2403 335.3629 350.7942 358.5791 374.2634 374.7702 388.7638 454.3143 476.2777 485.7623 490.3898 511.1010 519.0609 543.5623 550.4363 578.9746 609.1972 659.2248 696.3552 715.8201 733.8649 743.6884 755.5539 792.2197 845.7887 917.3692 945.3694 994.8400 1039.8269 1069.2217 1121.2803 1195.8915 1290.0215 1628.8092 1643.5977 1660.4873 1671.6925 1690.8630 1707.3217 1726.8031 1787.0136 2719.2818 3028.9746 3165.1689 3208.0313 3306.0034 3586.6672 3592.8533 3618.3583 3650.2842 3687.2288 3725.5855 3747.0983 3871.2609 3875.2603 3876.2171 3881.0269 7.8805 7.8075 9.0446 6.7955 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3611,-1.3933,.3571;2.1104,-2.5046,.6005;2.1205,-.1995,.3892;.6684,-1.4881,-.8699;.3168,-1.2404,1.4627;.0845,-.2956,1.7;-.5583,-1.7385,1.2744;2.2237,1.1275,-.7446;-1.4417,1.2398,-2.0943;-1.9643,-2.2611,.9681;-2.4677,-1.4359,.7442;-.5651,1.1658,2.0434;-.3628,1.8708,1.3578;-2.0327,-2.8576,.2162;-.3952,1.5485,2.91;2.0061,1.8724,-1.338;2.84,2.2678,-1.6104;-2.1369,1.735,-1.5808;-2.7453,2.1188,-2.2197;-.2056,2.8901,.1098;.6073,2.7254,-.4009;-.9414,2.7054,-.5043;-.08,.4932,-2.7004;.0944,-.3399,-2.2342;.6979,1.0374,-2.4885;-2.9293,.2041,.653;-2.779,.6978,-.1756;-2.3624,.6448,1.3058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.7711429506 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0297911300 0.000000 1.362234 0.000000 1.415215 2.314770 0.000000 1.412245 2.296657 2.313961 0.000000 1.528448 2.357616 2.342908 2.371945 0.000000 2.153607 3.192648 2.423417 2.892676 1.001517 0.000000 2.155106 2.857051 3.213710 2.483038 1.024379 1.635930 0.000000 2.883130 3.874863 1.748477 3.045699 3.757068 3.546481 4.475461 0.000000 4.560497 5.822321 4.574787 3.659628 4.679367 4.368475 4.582451 3.907607 0.000000 3.490662 4.098479 4.612070 3.302572 2.547580 2.931999 1.530993 5.652937 4.680578 0.000000 3.848504 4.703329 4.765084 3.527450 2.882361 2.954206 2.004626 5.549446 4.033469 0.992235 0.000000 3.619794 4.765752 3.437070 4.129446 2.627748 1.635721 3.004386 3.943609 4.230228 3.854570 3.475087 0.000000 3.824638 5.082802 3.375163 4.160387 3.186372 2.238427 3.615585 3.415076 3.671480 4.448567 3.967526 1.004011 0.000000 3.698894 4.175808 4.934004 3.217288 3.112783 3.639787 2.132171 5.909406 4.740872 0.962196 1.577724 4.656179 5.142932 0.000000 4.272734 5.295280 3.967299 4.963907 3.221797 2.257204 3.675084 4.515786 5.121927 4.554813 4.229929 0.962476 1.585642 5.417715 0.000000 3.735563 4.788221 2.699863 3.647159 4.515260 4.197909 5.141929 0.976910 3.586016 6.178069 5.940956 4.306357 3.588790 6.410952 4.890533 0.000000 4.411540 5.309984 3.256290 4.401246 5.302618 5.012214 5.993364 1.558707 4.429902 7.088088 6.887119 5.114639 4.384732 7.304034 5.605192 0.962234 0.000000 5.077135 6.385229 5.074287 4.331648 4.912919 4.452103 4.765416 4.481363 0.996135 4.742942 3.945797 3.991123 3.435279 4.932704 4.820310 4.152341 5.005398 0.000000 5.986384 7.273677 5.988043 5.146327 5.849868 5.403760 5.645367 5.277227 1.577269 5.473143 4.636492 4.882112 4.305359 5.586160 5.671126 4.838765 5.620411 0.962104 0.000000 4.567620 5.891305 3.877468 4.570811 4.377754 3.572338 4.785875 3.120584 3.018203 5.510423 4.922737 2.615626 1.619042 6.032016 3.110845 2.832558 3.552733 2.814581 3.531435 0.000000 4.255157 5.533078 3.386627 4.239968 4.391487 3.716635 4.908299 2.298703 3.045194 5.775166 5.299305 3.127546 2.182768 6.206432 3.654081 1.887445 2.580172 3.146963 3.862080 0.974008 0.000000 4.779386 6.138220 4.314162 4.506710 4.584949 3.862273 4.801941 3.544708 2.219611 5.280203 4.586754 3.000448 2.121016 5.714595 3.646125 3.174350 3.964054 1.878747 2.557484 0.975962 1.552232 0.000000 3.870908 4.967922 3.855853 2.799331 4.527076 4.473560 4.583458 3.087820 1.666977 4.959291 4.613809 4.815752 4.295015 4.852513 5.717513 2.847852 3.586641 2.650709 3.158696 3.695663 3.277637 3.233987 0.000000 3.070650 4.096991 3.317633 1.873248 3.811483 3.934429 3.833030 2.984286 2.207793 4.264266 4.078721 4.582541 4.242493 4.107010 5.501677 3.058089 3.837629 3.116175 3.756204 4.002081 3.608297 3.652247 0.970450 0.000000 3.800762 4.907438 3.440192 2.999842 4.576674 4.438098 4.841805 2.318920 2.184953 5.469532 5.156370 4.706364 4.076010 5.471967 5.531740 1.931895 2.621756 3.057168 3.618973 3.316551 2.686164 3.066958 0.972753 1.525079 0.000000 4.587632 5.721710 5.072748 4.257453 3.644134 3.229351 3.127562 5.418363 3.291354 2.666069 1.706173 2.906402 3.140276 3.220038 3.650058 5.577174 6.531897 2.821522 3.457114 3.863628 4.469276 3.398111 4.409836 4.215911 4.870234 0.000000 4.668740 5.896115 5.012960 4.140670 4.003169 3.564328 3.601382 5.053275 2.400794 3.275236 2.344275 3.169256 3.092790 3.653954 3.990870 5.062444 6.008072 1.860824 2.489680 3.392616 3.953335 2.741405 3.701516 3.683912 4.189721 0.976102 0.000000 4.349448 5.515561 4.652869 4.297466 3.279756 2.650805 2.989269 5.046667 3.572445 2.952401 2.157671 2.011358 2.346080 3.682702 2.694427 5.251677 6.180823 3.093794 3.840307 3.335179 4.007543 3.088953 4.613171 4.419985 4.890357 0.970408 1.539741 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9662,-.5391,-.0326;-3.3101,-.7063,-.1797;-1.3672,-1.5564,.7479;-1.3115,-.4437,-1.2802;-1.7025,.7622,.7245;-.8986,.751,1.3216;-1.6281,1.584,.1174;.0351,-2.5576,.4503;2.3216,-.0708,-1.5136;-1.281,2.8122,-.7282;-.2944,2.8732,-.6427;.4915,.9687,2.1558;1.193,.2769,1.9627;-1.4891,2.7455,-1.6652;.4393,1.0681,3.1117;.94,-2.8686,.2536;.952,-3.8175,.4125;2.8905,.5728,-1.0092;3.703,.6904,-1.5108;2.3558,-.718,1.4342;1.9991,-1.5676,1.1186;2.7579,-.2968,.6509;1.259,-1.2346,-2.057;.3444,-.9124,-2.0202;1.2611,-1.9793,-1.4312;1.2931,2.6894,-.0451;1.894,2.0498,-.4726;1.1679,2.3438,.853; 0.6015702 0.4989122 0.3932289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.73D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515491693547 -936.515491694 1 9.336408857232e+02 -4.120339891321e+03 1.300442162084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT75.500S Fri May 5 10:38:45 2023 -24.66315 -24.65550 -24.63865 -19.18152 -19.16767 -19.16109 -19.15245 -19.14919 -19.13789 -19.13715 -19.12987 -6.87565 -1.21303 -1.17284 -1.16230 -1.08251 -1.05797 -1.04992 -1.04438 -1.03841 -1.02538 -1.02191 -1.01454 -0.60698 -0.60200 -0.58134 -0.57544 -0.56899 -0.56596 -0.55261 -0.54914 -0.54001 -0.53357 -0.51397 -0.50762 -0.46932 -0.45063 -0.44281 -0.43776 -0.42797 -0.42625 -0.41799 -0.40880 -0.40445 -0.39984 -0.39484 -0.38311 -0.37597 -0.37248 -0.36129 -0.35950 -0.35034 -0.34793 -0.33909 -0.33391 -0.32618 -0.02309 0.00257 0.01242 0.01815 0.04580 0.05540 0.06992 0.07299 0.07970 0.08479 0.09572 0.10631 0.11321 0.11934 0.12663 0.13521 0.14619 0.15364 0.15442 0.15738 0.15911 0.16975 0.17757 0.18597 0.19029 0.19374 0.19961 0.20192 0.21092 0.21939 0.22385 0.22698 0.23153 0.23273 0.23620 0.24222 0.24563 0.24951 0.25783 0.26182 0.26685 0.26947 0.27762 0.27985 0.28418 0.29316 0.29647 0.30367 0.30782 0.31760 0.33124 0.33988 0.34685 0.35099 0.36815 0.36923 0.37654 0.39693 0.40605 0.40828 0.42220 0.43983 0.44681 0.47123 0.48595 0.49077 0.49727 0.50327 0.51097 0.51572 0.52557 0.54485 0.55080 0.55590 0.56469 0.57677 0.57883 0.58817 0.59888 0.60550 0.61706 0.62059 0.63520 0.64687 0.66543 0.67159 0.68930 0.78107 0.91065 0.92473 0.93737 0.93780 0.94238 0.95937 0.97446 0.97725 0.98052 1.00122 1.01074 1.01460 1.01942 1.02832 1.04382 1.04880 1.05352 1.05778 1.06111 1.07099 1.08563 1.09291 1.10026 1.11064 1.16114 1.16334 1.22938 1.23853 1.24873 1.27346 1.27705 1.29004 1.29377 1.30636 1.31232 1.31635 1.31771 1.32830 1.33732 1.36851 1.38142 1.38302 1.39415 1.39765 1.41067 1.41532 1.41790 1.42440 1.43694 1.45033 1.45459 1.47187 1.47381 1.48660 1.50153 1.50725 1.52595 1.53280 1.53465 1.55140 1.56326 1.58708 1.60339 1.61576 1.63330 1.65140 1.68259 1.69883 1.71152 1.73362 1.73759 1.76857 1.77366 1.78716 1.80610 1.81315 1.84700 1.97311 2.00035 2.00888 2.01263 2.02037 2.03241 2.05719 2.10390 2.15405 2.16756 2.21104 2.22546 2.23019 2.26305 2.27162 2.29298 2.30481 2.32954 2.34765 2.37176 2.37459 2.39342 2.42510 2.48542 2.50496 2.52032 2.56156 2.59062 2.61071 2.63177 2.66965 2.68112 2.71165 2.73465 2.74254 2.80051 2.81955 2.84110 2.85253 3.04642 3.06169 3.07960 3.10268 3.10843 3.11846 3.12500 3.12506 3.13166 3.14488 3.15005 3.17070 3.17779 3.19412 3.21449 3.27194 3.28319 3.28579 3.29440 3.32467 3.32706 3.34039 3.35269 3.43293 3.63418 3.64618 3.66424 3.69443 3.70831 3.73059 3.75000 3.75857 3.78577 3.79157 3.80801 3.81533 3.82305 3.82977 3.86072 3.88050 3.88728 3.89579 3.89660 3.90419 3.91539 3.92551 3.93641 3.96813 3.97955 4.08275 4.24281 4.26252 4.37418 4.65217 4.66115 4.96469 4.97436 4.98337 4.99852 5.00352 5.01827 5.03484 5.08222 5.32170 5.36751 5.39177 5.39561 5.44342 5.45537 5.46768 5.50520 5.62973 5.63186 5.64789 5.64946 5.66004 5.68579 5.71966 5.72704 6.31456 6.32754 6.35942 6.39701 6.40372 6.46462 6.48550 6.63189 6.66749 14.55980 49.86546 49.87805 49.89505 49.90290 49.91140 49.92130 49.93152 49.94422 66.82380 66.83579 66.84851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969578 -0.266728 -0.452328 -0.436840 -0.836529 0.515978 0.514343 0.311540 0.425256 -0.660066 0.401243 -0.787099 0.432708 0.278065 0.305305 -0.691362 0.321050 -0.781565 0.309636 -0.645322 0.363090 0.336096 -0.603808 0.304312 0.325987 -0.629436 0.387945 0.288953 -0.00000 4.0307 -1.1085 0.7150 4.2410 -83.3047 -69.6292 -67.5224 -5.0134 -2.9700 -3.9696 -9.8192 3.8562 5.9630 -5.0134 -2.9700 -3.9696 67.0229 -100.0145 29.6315 3.1894 13.6347 -31.0082 -6.7575 31.8201 1.2389 2.3995 -1562.9711 -1174.5957 -585.7975 12.6677 -114.0478 -67.5805 -53.6053 15.5116 -7.8576 -500.7325 -367.5088 -294.5837 -22.4202 26.7959 15.0538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5154917 RMSD=2.819e-09 Dipole=-0.3233572,1.5695157,-0.4649097 Quadrupole=-0.6875115,-2.3482261,3.0357376,7.6301267,1.3295157,0.6900961 PG=C01 [X(B1F3H16O8)] 0 1.3610818539 -1.3933054218 0.3571165822 0 2.1103613991 -2.5046303462 0.6004647622 0 2.1205208105 -0.1995468394 0.3891686605 0 0.6683824822 -1.4881161357 -0.8699188016 0 0.3168453053 -1.2404420528 1.4627193032 0 0.0844900278 -0.2955920849 1.7000091389 0 -0.5582699275 -1.7385000607 1.2744010218 0 2.2236964772 1.1275234803 -0.7445903851 0 -1.4416784124 1.2397610438 -2.0943385979 0 -1.9643254397 -2.2611140973 0.9680981955 0 -2.4676709604 -1.4358635051 0.7441894581 0 -0.5651375061 1.1657900923 2.043418598 0 -0.3628085498 1.8708334151 1.3578424956 0 -2.0327211843 -2.8575635007 0.2161737112 0 -0.3952346324 1.5484980112 2.9100371397 0 2.0061089738 1.8724114176 -1.3380138798 0 2.8400252951 2.2677712807 -1.6103513564 0 -2.1368514313 1.735007521 -1.5807731688 0 -2.7452752301 2.118799185 -2.2196545456 0 -0.2055994358 2.8900900258 0.1097643037 0 0.6073014331 2.7253860963 -0.4008791728 0 -0.9413536077 2.7053906794 -0.5042827872 0 -0.0800145351 0.4931788763 -2.7003901971 0 0.0944029266 -0.339875749 -2.2341581049 0 0.69788485 1.0374375285 -2.4884859087 0 -2.9292533865 0.2041501132 0.6529590299 0 -2.7790215243 0.6978475505 -0.1755743118 0 -2.3623521636 0.6447813342 1.305767437 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3611,-1.3933,.3571;2.1104,-2.5046,.6005;2.1205,-.1995,.3892;.6684,-1.4881,-.8699;.3168,-1.2404,1.4627;.0845,-.2956,1.7;-.5583,-1.7385,1.2744;2.2237,1.1275,-.7446;-1.4417,1.2398,-2.0943;-1.9643,-2.2611,.9681;-2.4677,-1.4359,.7442;-.5651,1.1658,2.0434;-.3628,1.8708,1.3578;-2.0327,-2.8576,.2162;-.3952,1.5485,2.91;2.0061,1.8724,-1.338;2.84,2.2678,-1.6104;-2.1369,1.735,-1.5808;-2.7453,2.1188,-2.2197;-.2056,2.8901,.1098;.6073,2.7254,-.4009;-.9414,2.7054,-.5043;-.08,.4932,-2.7004;.0944,-.3399,-2.2342;.6979,1.0374,-2.4885;-2.9293,.2041,.653;-2.779,.6978,-.1756;-2.3624,.6448,1.3058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.7711429506 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0297911300 0.000000 1.362234 0.000000 1.415215 2.314770 0.000000 1.412245 2.296657 2.313961 0.000000 1.528448 2.357616 2.342908 2.371945 0.000000 2.153607 3.192648 2.423417 2.892676 1.001517 0.000000 2.155106 2.857051 3.213710 2.483038 1.024379 1.635930 0.000000 2.883130 3.874863 1.748477 3.045699 3.757068 3.546481 4.475461 0.000000 4.560497 5.822321 4.574787 3.659628 4.679367 4.368475 4.582451 3.907607 0.000000 3.490662 4.098479 4.612070 3.302572 2.547580 2.931999 1.530993 5.652937 4.680578 0.000000 3.848504 4.703329 4.765084 3.527450 2.882361 2.954206 2.004626 5.549446 4.033469 0.992235 0.000000 3.619794 4.765752 3.437070 4.129446 2.627748 1.635721 3.004386 3.943609 4.230228 3.854570 3.475087 0.000000 3.824638 5.082802 3.375163 4.160387 3.186372 2.238427 3.615585 3.415076 3.671480 4.448567 3.967526 1.004011 0.000000 3.698894 4.175808 4.934004 3.217288 3.112783 3.639787 2.132171 5.909406 4.740872 0.962196 1.577724 4.656179 5.142932 0.000000 4.272734 5.295280 3.967299 4.963907 3.221797 2.257204 3.675084 4.515786 5.121927 4.554813 4.229929 0.962476 1.585642 5.417715 0.000000 3.735563 4.788221 2.699863 3.647159 4.515260 4.197909 5.141929 0.976910 3.586016 6.178069 5.940956 4.306357 3.588790 6.410952 4.890533 0.000000 4.411540 5.309984 3.256290 4.401246 5.302618 5.012214 5.993364 1.558707 4.429902 7.088088 6.887119 5.114639 4.384732 7.304034 5.605192 0.962234 0.000000 5.077135 6.385229 5.074287 4.331648 4.912919 4.452103 4.765416 4.481363 0.996135 4.742942 3.945797 3.991123 3.435279 4.932704 4.820310 4.152341 5.005398 0.000000 5.986384 7.273677 5.988043 5.146327 5.849868 5.403760 5.645367 5.277227 1.577269 5.473143 4.636492 4.882112 4.305359 5.586160 5.671126 4.838765 5.620411 0.962104 0.000000 4.567620 5.891305 3.877468 4.570811 4.377754 3.572338 4.785875 3.120584 3.018203 5.510423 4.922737 2.615626 1.619042 6.032016 3.110845 2.832558 3.552733 2.814581 3.531435 0.000000 4.255157 5.533078 3.386627 4.239968 4.391487 3.716635 4.908299 2.298703 3.045194 5.775166 5.299305 3.127546 2.182768 6.206432 3.654081 1.887445 2.580172 3.146963 3.862080 0.974008 0.000000 4.779386 6.138220 4.314162 4.506710 4.584949 3.862273 4.801941 3.544708 2.219611 5.280203 4.586754 3.000448 2.121016 5.714595 3.646125 3.174350 3.964054 1.878747 2.557484 0.975962 1.552232 0.000000 3.870908 4.967922 3.855853 2.799331 4.527076 4.473560 4.583458 3.087820 1.666977 4.959291 4.613809 4.815752 4.295015 4.852513 5.717513 2.847852 3.586641 2.650709 3.158696 3.695663 3.277637 3.233987 0.000000 3.070650 4.096991 3.317633 1.873248 3.811483 3.934429 3.833030 2.984286 2.207793 4.264266 4.078721 4.582541 4.242493 4.107010 5.501677 3.058089 3.837629 3.116175 3.756204 4.002081 3.608297 3.652247 0.970450 0.000000 3.800762 4.907438 3.440192 2.999842 4.576674 4.438098 4.841805 2.318920 2.184953 5.469532 5.156370 4.706364 4.076010 5.471967 5.531740 1.931895 2.621756 3.057168 3.618973 3.316551 2.686164 3.066958 0.972753 1.525079 0.000000 4.587632 5.721710 5.072748 4.257453 3.644134 3.229351 3.127562 5.418363 3.291354 2.666069 1.706173 2.906402 3.140276 3.220038 3.650058 5.577174 6.531897 2.821522 3.457114 3.863628 4.469276 3.398111 4.409836 4.215911 4.870234 0.000000 4.668740 5.896115 5.012960 4.140670 4.003169 3.564328 3.601382 5.053275 2.400794 3.275236 2.344275 3.169256 3.092790 3.653954 3.990870 5.062444 6.008072 1.860824 2.489680 3.392616 3.953335 2.741405 3.701516 3.683912 4.189721 0.976102 0.000000 4.349448 5.515561 4.652869 4.297466 3.279756 2.650805 2.989269 5.046667 3.572445 2.952401 2.157671 2.011358 2.346080 3.682702 2.694427 5.251677 6.180823 3.093794 3.840307 3.335179 4.007543 3.088953 4.613171 4.419985 4.890357 0.970408 1.539741 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9662,-.5391,-.0326;-3.3101,-.7063,-.1797;-1.3672,-1.5564,.7479;-1.3115,-.4437,-1.2802;-1.7025,.7622,.7245;-.8986,.751,1.3216;-1.6281,1.584,.1174;.0351,-2.5576,.4503;2.3216,-.0708,-1.5136;-1.281,2.8122,-.7282;-.2944,2.8732,-.6427;.4915,.9687,2.1558;1.193,.2769,1.9627;-1.4891,2.7455,-1.6652;.4393,1.0681,3.1117;.94,-2.8686,.2536;.952,-3.8175,.4125;2.8905,.5728,-1.0092;3.703,.6904,-1.5108;2.3558,-.718,1.4342;1.9991,-1.5676,1.1186;2.7579,-.2968,.6509;1.259,-1.2346,-2.057;.3444,-.9124,-2.0202;1.2611,-1.9793,-1.4312;1.2931,2.6894,-.0451;1.894,2.0498,-.4726;1.1679,2.3438,.853; 0.6015702 0.4989122 0.3932289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.73D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515491693547 -936.515491694 1 9.336408857232e+02 -4.120339891321e+03 1.300442162084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4824 165.70 0.0156 0.000 56 57 0.68081 56 58 0.16004 -936.240519135 2 Singlet-A 7.6408 162.27 0.0406 0.000 55 57 0.68932 3 Singlet-A 7.7649 159.67 0.0496 0.000 54 57 0.69011 4 Singlet-A 8.0304 154.39 0.0505 0.000 52 57 0.61416 52 59 -0.11378 52 60 0.17934 53 57 0.21476 5 Singlet-A 8.0522 153.98 0.0192 0.000 52 57 -0.23292 53 57 0.58249 53 58 0.22347 53 60 -0.10921 6 Singlet-A 8.1815 151.54 0.0506 0.000 50 57 0.54143 50 58 -0.25147 51 57 -0.32487 51 58 0.10086 7 Singlet-A 8.2370 150.52 0.0348 0.000 50 57 0.30598 51 57 0.52985 51 58 0.13502 51 59 0.17505 56 58 -0.17605 56 59 0.11344 8 Singlet-A 8.3096 149.21 0.0238 0.000 51 57 0.16634 53 57 0.18171 56 57 -0.15018 56 58 0.61335 56 60 -0.10631 9 Singlet-A 8.4566 146.61 0.0035 0.000 55 58 0.64246 56 59 -0.21515 10 Singlet-A 8.4707 146.37 0.0027 0.000 55 58 0.22579 56 58 0.11191 56 59 0.63349 11 Singlet-A 8.5674 144.72 0.0236 0.000 54 58 0.57529 54 59 0.10540 55 59 0.18594 56 59 0.10995 56 60 -0.26029 12 Singlet-A 8.6150 143.92 0.0042 0.000 53 57 -0.14606 53 58 0.13930 54 58 0.25800 54 59 0.11407 55 59 0.10821 56 58 0.15140 56 60 0.55101 13 Singlet-A 8.7102 142.34 0.0188 0.000 54 58 -0.23131 54 59 0.13926 55 59 0.54816 55 60 -0.29567 14 Singlet-A 8.7334 141.97 0.0228 0.000 48 57 -0.11037 49 57 -0.35401 53 57 -0.15103 53 58 0.40000 53 59 -0.17848 53 60 -0.19536 56 60 -0.26146 15 Singlet-A 8.7928 141.01 0.0125 0.000 49 57 -0.10053 52 57 -0.12836 52 59 -0.15121 52 60 0.18804 54 59 0.52032 54 60 -0.24424 55 60 0.19121 16 Singlet-A 8.8006 140.88 0.0040 0.000 49 57 0.54624 53 57 -0.13169 53 58 0.28537 53 60 -0.14867 54 59 0.12444 55 59 -0.14899 17 Singlet-A 8.8485 140.12 0.0038 0.000 47 57 -0.18083 48 57 0.55364 53 58 0.12974 55 59 0.14883 55 60 0.26851 18 Singlet-A 8.8661 139.84 0.0119 0.000 48 57 0.20408 49 57 -0.10501 52 57 0.13521 52 58 -0.12429 52 59 0.25167 52 60 -0.28903 54 59 0.30746 55 59 -0.24382 55 60 -0.24730 19 Singlet-A 8.8893 139.48 0.0122 0.000 48 57 -0.26796 52 57 0.11084 52 58 -0.15290 52 59 0.23591 52 60 -0.26878 55 59 0.14032 55 60 0.44038 20 Singlet-A 8.9770 138.11 0.0070 0.000 47 57 0.55592 48 57 0.18738 51 59 0.17305 52 58 -0.19747 54 60 -0.11631 PT4984.700S Fri May 5 10:49:09 2023 -24.66315 -24.65550 -24.63865 -19.18152 -19.16767 -19.16109 -19.15245 -19.14919 -19.13789 -19.13715 -19.12987 -6.87565 -1.21303 -1.17284 -1.16230 -1.08251 -1.05797 -1.04992 -1.04438 -1.03841 -1.02538 -1.02191 -1.01454 -0.60698 -0.60200 -0.58134 -0.57544 -0.56899 -0.56596 -0.55261 -0.54914 -0.54001 -0.53357 -0.51397 -0.50762 -0.46932 -0.45063 -0.44281 -0.43776 -0.42797 -0.42625 -0.41799 -0.40880 -0.40445 -0.39984 -0.39484 -0.38311 -0.37597 -0.37248 -0.36129 -0.35950 -0.35034 -0.34793 -0.33909 -0.33391 -0.32618 -0.02309 0.00257 0.01242 0.01815 0.04580 0.05540 0.06992 0.07299 0.07970 0.08479 0.09572 0.10631 0.11321 0.11934 0.12663 0.13521 0.14619 0.15364 0.15442 0.15738 0.15911 0.16975 0.17757 0.18597 0.19029 0.19374 0.19961 0.20192 0.21092 0.21939 0.22385 0.22698 0.23153 0.23273 0.23620 0.24222 0.24563 0.24951 0.25783 0.26182 0.26685 0.26947 0.27762 0.27985 0.28418 0.29316 0.29647 0.30367 0.30782 0.31760 0.33124 0.33988 0.34685 0.35099 0.36815 0.36923 0.37654 0.39693 0.40605 0.40828 0.42220 0.43983 0.44681 0.47123 0.48595 0.49077 0.49727 0.50327 0.51097 0.51572 0.52557 0.54485 0.55080 0.55590 0.56469 0.57677 0.57883 0.58817 0.59888 0.60550 0.61706 0.62059 0.63520 0.64687 0.66543 0.67159 0.68930 0.78107 0.91065 0.92473 0.93737 0.93780 0.94238 0.95937 0.97446 0.97725 0.98052 1.00122 1.01074 1.01460 1.01942 1.02832 1.04382 1.04880 1.05352 1.05778 1.06111 1.07099 1.08563 1.09291 1.10026 1.11064 1.16114 1.16334 1.22938 1.23853 1.24873 1.27346 1.27705 1.29004 1.29377 1.30636 1.31232 1.31635 1.31771 1.32830 1.33732 1.36851 1.38142 1.38302 1.39415 1.39765 1.41067 1.41532 1.41790 1.42440 1.43694 1.45033 1.45459 1.47187 1.47381 1.48660 1.50153 1.50725 1.52595 1.53280 1.53465 1.55140 1.56326 1.58708 1.60339 1.61576 1.63330 1.65140 1.68259 1.69883 1.71152 1.73362 1.73759 1.76857 1.77366 1.78716 1.80610 1.81315 1.84700 1.97311 2.00035 2.00888 2.01263 2.02037 2.03241 2.05719 2.10390 2.15405 2.16756 2.21104 2.22546 2.23019 2.26305 2.27162 2.29298 2.30481 2.32954 2.34765 2.37176 2.37459 2.39342 2.42510 2.48542 2.50496 2.52032 2.56156 2.59062 2.61071 2.63177 2.66965 2.68112 2.71165 2.73465 2.74254 2.80051 2.81955 2.84110 2.85253 3.04642 3.06169 3.07960 3.10268 3.10843 3.11846 3.12500 3.12506 3.13166 3.14488 3.15005 3.17070 3.17779 3.19412 3.21449 3.27194 3.28319 3.28579 3.29440 3.32467 3.32706 3.34039 3.35269 3.43293 3.63418 3.64618 3.66424 3.69443 3.70831 3.73059 3.75000 3.75857 3.78577 3.79157 3.80801 3.81533 3.82305 3.82977 3.86072 3.88050 3.88728 3.89579 3.89660 3.90419 3.91539 3.92551 3.93641 3.96813 3.97955 4.08275 4.24281 4.26252 4.37418 4.65217 4.66115 4.96469 4.97436 4.98337 4.99852 5.00352 5.01827 5.03484 5.08222 5.32170 5.36751 5.39177 5.39561 5.44342 5.45537 5.46768 5.50520 5.62973 5.63186 5.64789 5.64946 5.66004 5.68579 5.71966 5.72704 6.31456 6.32754 6.35942 6.39701 6.40372 6.46462 6.48550 6.63189 6.66749 14.55980 49.86546 49.87805 49.89505 49.90290 49.91140 49.92130 49.93152 49.94422 66.82380 66.83579 66.84851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.969578 -0.266728 -0.452328 -0.436840 -0.836529 0.515978 0.514343 0.311540 0.425256 -0.660066 0.401243 -0.787099 0.432708 0.278065 0.305305 -0.691362 0.321050 -0.781565 0.309636 -0.645322 0.363090 0.336096 -0.603808 0.304312 0.325987 -0.629436 0.387945 0.288953 -0.00000 4.0307 -1.1085 0.7150 4.2410 -83.3047 -69.6292 -67.5224 -5.0134 -2.9700 -3.9696 -9.8192 3.8562 5.9630 -5.0134 -2.9700 -3.9696 67.0229 -100.0145 29.6315 3.1894 13.6347 -31.0082 -6.7575 31.8201 1.2389 2.3995 -1562.9711 -1174.5957 -585.7975 12.6677 -114.0478 -67.5805 -53.6053 15.5116 -7.8576 -500.7325 -367.5088 -294.5837 -22.4202 26.7959 15.0538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5154917 RMSD=2.819e-09 PG=C01 [X(B1F3H16O8)] 0 1.3610818539 -1.3933054218 0.3571165822 0 2.1103613991 -2.5046303462 0.6004647622 0 2.1205208105 -0.1995468394 0.3891686605 0 0.6683824822 -1.4881161357 -0.8699188016 0 0.3168453053 -1.2404420528 1.4627193032 0 0.0844900278 -0.2955920849 1.7000091389 0 -0.5582699275 -1.7385000607 1.2744010218 0 2.2236964772 1.1275234803 -0.7445903851 0 -1.4416784124 1.2397610438 -2.0943385979 0 -1.9643254397 -2.2611140973 0.9680981955 0 -2.4676709604 -1.4358635051 0.7441894581 0 -0.5651375061 1.1657900923 2.043418598 0 -0.3628085498 1.8708334151 1.3578424956 0 -2.0327211843 -2.8575635007 0.2161737112 0 -0.3952346324 1.5484980112 2.9100371397 0 2.0061089738 1.8724114176 -1.3380138798 0 2.8400252951 2.2677712807 -1.6103513564 0 -2.1368514313 1.735007521 -1.5807731688 0 -2.7452752301 2.118799185 -2.2196545456 0 -0.2055994358 2.8900900258 0.1097643037 0 0.6073014331 2.7253860963 -0.4008791728 0 -0.9413536077 2.7053906794 -0.5042827872 0 -0.0800145351 0.4931788763 -2.7003901971 0 0.0944029266 -0.339875749 -2.2341581049 0 0.69788485 1.0374375285 -2.4884859087 0 -2.9292533865 0.2041501132 0.6529590299 0 -2.7790215243 0.6978475505 -0.1755743118 0 -2.3623521636 0.6447813342 1.305767437 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3611,-1.3933,.3571;2.1104,-2.5046,.6005;2.1205,-.1995,.3892;.6684,-1.4881,-.8699;.3168,-1.2404,1.4627;.0845,-.2956,1.7;-.5583,-1.7385,1.2744;2.2237,1.1275,-.7446;-1.4417,1.2398,-2.0943;-1.9643,-2.2611,.9681;-2.4677,-1.4359,.7442;-.5651,1.1658,2.0434;-.3628,1.8708,1.3578;-2.0327,-2.8576,.2162;-.3952,1.5485,2.91;2.0061,1.8724,-1.338;2.84,2.2678,-1.6104;-2.1369,1.735,-1.5808;-2.7453,2.1188,-2.2197;-.2056,2.8901,.1098;.6073,2.7254,-.4009;-.9414,2.7054,-.5043;-.08,.4932,-2.7004;.0944,-.3399,-2.2342;.6979,1.0374,-2.4885;-2.9293,.2041,.653;-2.779,.6978,-.1756;-2.3624,.6448,1.3058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 949.7711429506 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0297911300 0.000000 1.362234 0.000000 1.415215 2.314770 0.000000 1.412245 2.296657 2.313961 0.000000 1.528448 2.357616 2.342908 2.371945 0.000000 2.153607 3.192648 2.423417 2.892676 1.001517 0.000000 2.155106 2.857051 3.213710 2.483038 1.024379 1.635930 0.000000 2.883130 3.874863 1.748477 3.045699 3.757068 3.546481 4.475461 0.000000 4.560497 5.822321 4.574787 3.659628 4.679367 4.368475 4.582451 3.907607 0.000000 3.490662 4.098479 4.612070 3.302572 2.547580 2.931999 1.530993 5.652937 4.680578 0.000000 3.848504 4.703329 4.765084 3.527450 2.882361 2.954206 2.004626 5.549446 4.033469 0.992235 0.000000 3.619794 4.765752 3.437070 4.129446 2.627748 1.635721 3.004386 3.943609 4.230228 3.854570 3.475087 0.000000 3.824638 5.082802 3.375163 4.160387 3.186372 2.238427 3.615585 3.415076 3.671480 4.448567 3.967526 1.004011 0.000000 3.698894 4.175808 4.934004 3.217288 3.112783 3.639787 2.132171 5.909406 4.740872 0.962196 1.577724 4.656179 5.142932 0.000000 4.272734 5.295280 3.967299 4.963907 3.221797 2.257204 3.675084 4.515786 5.121927 4.554813 4.229929 0.962476 1.585642 5.417715 0.000000 3.735563 4.788221 2.699863 3.647159 4.515260 4.197909 5.141929 0.976910 3.586016 6.178069 5.940956 4.306357 3.588790 6.410952 4.890533 0.000000 4.411540 5.309984 3.256290 4.401246 5.302618 5.012214 5.993364 1.558707 4.429902 7.088088 6.887119 5.114639 4.384732 7.304034 5.605192 0.962234 0.000000 5.077135 6.385229 5.074287 4.331648 4.912919 4.452103 4.765416 4.481363 0.996135 4.742942 3.945797 3.991123 3.435279 4.932704 4.820310 4.152341 5.005398 0.000000 5.986384 7.273677 5.988043 5.146327 5.849868 5.403760 5.645367 5.277227 1.577269 5.473143 4.636492 4.882112 4.305359 5.586160 5.671126 4.838765 5.620411 0.962104 0.000000 4.567620 5.891305 3.877468 4.570811 4.377754 3.572338 4.785875 3.120584 3.018203 5.510423 4.922737 2.615626 1.619042 6.032016 3.110845 2.832558 3.552733 2.814581 3.531435 0.000000 4.255157 5.533078 3.386627 4.239968 4.391487 3.716635 4.908299 2.298703 3.045194 5.775166 5.299305 3.127546 2.182768 6.206432 3.654081 1.887445 2.580172 3.146963 3.862080 0.974008 0.000000 4.779386 6.138220 4.314162 4.506710 4.584949 3.862273 4.801941 3.544708 2.219611 5.280203 4.586754 3.000448 2.121016 5.714595 3.646125 3.174350 3.964054 1.878747 2.557484 0.975962 1.552232 0.000000 3.870908 4.967922 3.855853 2.799331 4.527076 4.473560 4.583458 3.087820 1.666977 4.959291 4.613809 4.815752 4.295015 4.852513 5.717513 2.847852 3.586641 2.650709 3.158696 3.695663 3.277637 3.233987 0.000000 3.070650 4.096991 3.317633 1.873248 3.811483 3.934429 3.833030 2.984286 2.207793 4.264266 4.078721 4.582541 4.242493 4.107010 5.501677 3.058089 3.837629 3.116175 3.756204 4.002081 3.608297 3.652247 0.970450 0.000000 3.800762 4.907438 3.440192 2.999842 4.576674 4.438098 4.841805 2.318920 2.184953 5.469532 5.156370 4.706364 4.076010 5.471967 5.531740 1.931895 2.621756 3.057168 3.618973 3.316551 2.686164 3.066958 0.972753 1.525079 0.000000 4.587632 5.721710 5.072748 4.257453 3.644134 3.229351 3.127562 5.418363 3.291354 2.666069 1.706173 2.906402 3.140276 3.220038 3.650058 5.577174 6.531897 2.821522 3.457114 3.863628 4.469276 3.398111 4.409836 4.215911 4.870234 0.000000 4.668740 5.896115 5.012960 4.140670 4.003169 3.564328 3.601382 5.053275 2.400794 3.275236 2.344275 3.169256 3.092790 3.653954 3.990870 5.062444 6.008072 1.860824 2.489680 3.392616 3.953335 2.741405 3.701516 3.683912 4.189721 0.976102 0.000000 4.349448 5.515561 4.652869 4.297466 3.279756 2.650805 2.989269 5.046667 3.572445 2.952401 2.157671 2.011358 2.346080 3.682702 2.694427 5.251677 6.180823 3.093794 3.840307 3.335179 4.007543 3.088953 4.613171 4.419985 4.890357 0.970408 1.539741 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9662,-.5391,-.0326;-3.3101,-.7063,-.1797;-1.3672,-1.5564,.7479;-1.3115,-.4437,-1.2802;-1.7025,.7622,.7245;-.8986,.751,1.3216;-1.6281,1.584,.1174;.0351,-2.5576,.4503;2.3216,-.0708,-1.5136;-1.281,2.8122,-.7282;-.2944,2.8732,-.6427;.4915,.9687,2.1558;1.193,.2769,1.9627;-1.4891,2.7455,-1.6652;.4393,1.0681,3.1117;.94,-2.8686,.2536;.952,-3.8175,.4125;2.8905,.5728,-1.0092;3.703,.6904,-1.5108;2.3558,-.718,1.4342;1.9991,-1.5676,1.1186;2.7579,-.2968,.6509;1.259,-1.2346,-2.057;.3444,-.9124,-2.0202;1.2611,-1.9793,-1.4312;1.2931,2.6894,-.0451;1.894,2.0498,-.4726;1.1679,2.3438,.853; 0.6015702 0.4989122 0.3932289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.68D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 671 671 671 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.521979745921 -936.562303949324 -0.040324203403 -936.562508982767 -0.000205033443 -936.562781079222 -0.000272096455 -936.562797495247 -0.000016416026 -936.562798678452 -0.000001183205 -936.562798770973 -0.000000092521 -936.562798783668 -0.000000012694 -936.562798783751 -0.000000000083 -936.562798783846 -0.000000000095 -936.562798784 10 9.335010017906e+02 -4.120580199991e+03 1.300775047596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.73285 5.74366 5.75010 5.75866 5.78949 5.80170 5.81975 5.83296 5.86236 5.87602 5.93170 6.09908 6.38675 6.45526 6.49700 6.49965 6.53959 6.59487 6.64207 6.64886 6.65414 6.66359 6.68727 6.71195 6.73143 6.75527 6.79024 6.82829 6.89165 6.89436 6.89980 6.92062 6.92740 6.94438 6.95986 6.98484 6.99057 7.00255 7.00792 7.01267 7.02527 7.04029 7.05027 7.06705 7.07822 7.09525 7.14852 7.16307 7.17978 7.24834 7.33321 7.36208 7.44183 7.47568 7.48917 7.65830 8.01572 8.03777 14.33059 14.35509 14.36396 14.37457 14.38078 14.38345 14.39013 14.40215 14.40538 14.41031 14.41801 14.42533 14.43164 14.43942 14.44108 14.44693 14.46042 14.46222 14.46716 14.47070 14.47817 14.49407 14.49663 14.56976 14.64577 14.64909 14.65623 14.66694 14.67709 14.68176 14.68779 14.77561 14.96031 15.00607 15.01689 15.02449 15.04176 15.06160 15.08307 15.08786 15.99670 19.33330 19.34993 19.36125 19.36657 19.37466 19.38135 19.42001 19.43549 19.45858 19.47427 19.51677 19.56098 19.59875 19.61480 19.66916 50.00026 50.00314 50.00837 50.03017 50.04689 50.06218 50.07851 50.09767 66.98838 67.06119 67.09578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.098224 -0.355707 -0.379128 -0.446800 -1.025893 0.550276 0.599092 0.347248 0.482908 -0.711630 0.463278 -0.792468 0.507401 0.232032 0.272638 -0.633097 0.278324 -0.762570 0.266744 -0.671796 0.339393 0.336295 -0.631773 0.324336 0.305252 -0.664182 0.391911 0.279691 -0.00000 3.9712 -0.8863 0.7498 4.1374 -82.3309 -68.8190 -67.0122 -5.1194 -2.9172 -3.8039 -9.6102 3.9017 5.7085 -5.1194 -2.9172 -3.8039 65.5559 -94.8726 28.7723 3.1476 13.8469 -29.8611 -6.1132 30.6274 1.2688 2.2646 -1554.2571 -1162.7425 -581.7956 12.1998 -110.6379 -67.8651 -52.2604 15.3971 -6.3564 -494.9408 -363.9664 -294.6916 -22.7026 25.2869 13.7409 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5627988 RMSD=2.678e-09 Dipole=-0.382735,1.5284628,-0.4086326 Quadrupole=-0.7611238,-2.2507495,3.0118733,7.538273,1.2033939,0.543884 PG=C01 [X(B1F3H16O8)] 0 1.3610818539 -1.3933054218 0.3571165822 0 2.1103613991 -2.5046303462 0.6004647622 0 2.1205208105 -0.1995468394 0.3891686605 0 0.6683824822 -1.4881161357 -0.8699188016 0 0.3168453053 -1.2404420528 1.4627193032 0 0.0844900278 -0.2955920849 1.7000091389 0 -0.5582699275 -1.7385000607 1.2744010218 0 2.2236964772 1.1275234803 -0.7445903851 0 -1.4416784124 1.2397610438 -2.0943385979 0 -1.9643254397 -2.2611140973 0.9680981955 0 -2.4676709604 -1.4358635051 0.7441894581 0 -0.5651375061 1.1657900923 2.043418598 0 -0.3628085498 1.8708334151 1.3578424956 0 -2.0327211843 -2.8575635007 0.2161737112 0 -0.3952346324 1.5484980112 2.9100371397 0 2.0061089738 1.8724114176 -1.3380138798 0 2.8400252951 2.2677712807 -1.6103513564 0 -2.1368514313 1.735007521 -1.5807731688 0 -2.7452752301 2.118799185 -2.2196545456 0 -0.2055994358 2.8900900258 0.1097643037 0 0.6073014331 2.7253860963 -0.4008791728 0 -0.9413536077 2.7053906794 -0.5042827872 0 -0.0800145351 0.4931788763 -2.7003901971 0 0.0944029266 -0.339875749 -2.2341581049 0 0.69788485 1.0374375285 -2.4884859087 0 -2.9292533865 0.2041501132 0.6529590299 0 -2.7790215243 0.6978475505 -0.1755743118 0 -2.3623521636 0.6447813342 1.305767437