Gaussian 16 GINC-CIBELES2-116 LAMSABHI Optimization 9Agua-BF3 CONF27 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0235,-1.8387,-1.0173;.662,-1.8003,-2.2497;-1.2209,-1.1958,-1.1144;-.1124,-3.0968,-.5098;.9111,-1.0515,-.0447;.6298,-1.0712,.9283;1.1145,-.0843,-.3153;-.7641,1.8421,2.4699;1.8741,-.3838,-3.0718;1.9252,3.6926,1.3072;1.3543,1.3375,-.7847;1.8301,1.1934,-1.6354;.1069,-.9179,2.3863;.1353,.0605,2.6683;.433,1.6554,-1.0076;.5517,-1.4361,3.0608;2.4405,.3985,-3.0652;3.3331,.061,-2.9658;.0485,1.5658,2.9237;.7834,2.0492,2.4845;2.0138,2.7544,1.4812;1.925,2.3097,.6175;-1.1541,1.9376,-1.2305;-1.4829,1.1372,-1.6498;-1.5968,1.9635,-.3578;-2.2801,1.7487,1.2692;-3.0878,2.2182,1.4872;-2.4834,.7776,1.3572;-2.612,-.855,1.4971;-1.8036,-1.1022,1.9731;-2.4883,-1.2292,.6175; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212070/Gau-31637.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212070/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF27/ #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 9Agua-BF3 CONF27 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 19 20 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 22 17 14 16 19 23 18 20 21 22 24 25 26 27 28 29 30 31 1.3885 1.4041 1.3633 1.5341 1.0131 1.0247 1.5565 1.5164 0.9709 1.9362 0.9658 0.9583 0.9854 0.9998 1.7992 1.7461 1.0187 0.9598 1.5293 1.6273 0.9595 0.9832 1.7372 0.9755 0.9615 0.9789 1.7777 0.9594 0.996 1.6436 0.9702 0.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 19 7 7 7 12 12 15 11 6 6 14 9 9 12 8 8 14 10 10 20 11 15 15 24 8 8 8 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 22 15 22 22 17 14 16 16 12 18 18 14 20 20 20 22 22 21 24 25 25 25 27 28 27 28 28 30 31 31 109.4813 113.6909 106.4071 111.0939 108.762 107.1707 115.9915 115.5824 109.0892 158.6713 101.9152 102.7943 108.3963 107.3965 126.7805 107.1121 160.459 110.1531 116.7078 108.1305 99.7468 105.1517 113.6074 104.4472 106.0767 111.5262 115.9 106.089 105.176 164.8494 104.4144 108.875 104.8367 105.116 119.651 98.7443 118.196 106.0918 106.5682 103.2768 107.3316 103.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 11 19 23 26 5 5 13 11 19 23 26 6 7 14 15 20 25 28 6 7 14 15 20 25 28 13 11 19 23 21 26 29 13 11 19 23 21 26 29 10 8 7 1 1 1 2 10 8 7 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.4716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9467 175.4456 171.3429 171.0512 170.7078 174.9215 174.6923 183.4262 173.1081 174.6869 177.6505 178.5228 174.4546 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 26 26 19 19 19 7 15 22 7 7 12 12 22 22 7 12 15 11 11 18 6 6 16 16 8 8 14 14 10 20 15 15 15 24 24 24 8 8 25 25 27 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 13 19 19 19 19 21 21 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 26 26 26 12 12 12 23 23 23 23 23 23 22 22 22 17 17 17 19 19 19 19 21 21 21 21 22 22 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 22 12 15 22 14 16 14 16 14 20 25 27 28 17 17 17 24 25 24 25 24 25 21 21 21 9 18 9 8 20 8 20 10 22 10 22 11 11 8 27 28 8 27 28 30 31 30 31 30 31 -173.6393 56.8075 68.5088 -61.0444 -51.6757 178.7711 -61.9901 48.7122 161.874 165.9277 -83.37 29.7918 -130.0775 106.1489 -0.5548 -124.3284 -15.7192 102.2228 -73.0332 151.1647 36.3591 17.1944 -90.4609 141.281 -41.7626 68.0174 63.6297 173.4097 -153.6669 -43.8869 -56.5155 -177.8672 53.7628 15.0508 -96.3259 111.3767 78.3547 -34.2456 -151.4099 95.9898 50.6603 -64.6042 160.8349 45.5705 -111.1689 12.1479 15.3089 153.5094 -87.38 123.8959 -97.9035 21.2071 -10.2908 -118.6747 96.8069 -11.577 -134.8851 116.731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1089.6963240296 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00126 0.00278 0.00341 0.00407 0.00416 0.00579 0.00663 0.00793 0.00924 0.01136 0.01220 0.01409 0.01498 0.01833 0.01920 0.02097 0.02618 0.02895 0.03053 0.03194 0.03346 0.03516 0.03765 0.04123 0.04179 0.04595 0.04976 0.05121 0.05316 0.05753 0.06056 0.06328 0.06420 0.06799 0.07107 0.07581 0.07990 0.08055 0.08253 0.08532 0.08601 0.09086 0.09416 0.10079 0.10372 0.11092 0.11529 0.11838 0.12002 0.12575 0.12689 0.13962 0.14287 0.15573 0.15921 0.16937 0.17992 0.19781 0.25133 0.25484 0.28239 0.31085 0.37107 0.38905 0.42081 0.43301 0.44225 0.45932 0.47402 0.48463 0.49463 0.50006 0.50977 0.51321 0.52254 0.53513 0.54208 0.54720 0.55129 0.55416 0.55638 0.55831 0.56199 0.58603 0.65756 0.93810 -8.06002892e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63750 2.68903 2.58478 2.89652 1.90339 1.92712 3.01783 2.94278 1.84164 3.57791 1.83560 1.81576 1.85671 1.88368 3.40469 3.35699 1.91321 1.81868 2.98312 3.16294 1.81620 1.85305 3.35367 1.84895 1.82884 1.84640 3.50811 1.81836 1.87974 3.18757 1.83889 1.83025 1.91123 1.99914 1.85495 1.93635 1.88517 1.87159 2.00740 2.00152 1.92740 2.78066 1.79868 1.78298 1.83520 1.86708 2.25110 1.87509 2.72740 1.88700 2.07730 1.89303 1.80828 1.86652 2.30977 1.88580 1.86793 1.96889 2.21747 1.87091 1.90160 2.80732 1.77586 1.98341 1.82756 1.75549 2.14169 1.74476 2.12224 1.76070 1.87006 1.85214 1.91986 1.81600 3.07793 3.16721 3.02231 2.90940 2.93263 2.88460 2.96038 3.03307 3.23266 3.00427 3.05185 3.18424 3.13051 3.02091 -2.98606 1.03395 1.24751 -1.01567 -0.84047 -3.10365 -1.03734 0.88521 2.84257 2.96405 -1.39659 0.56077 -2.24271 1.86724 0.00208 -2.17115 -0.14400 1.98091 -1.39273 2.46641 0.40789 0.48457 -1.38760 2.61721 -0.60538 1.30187 1.22884 3.13610 -2.48040 -0.57314 -0.75610 -2.87392 1.13380 -0.09951 -2.34701 2.24750 1.39863 -0.62304 -2.58397 1.67754 1.24797 -1.02647 -3.02590 0.98284 -2.60485 -0.15024 0.12867 2.60974 -1.63776 1.96795 -1.83416 0.20152 -0.03376 -1.94876 1.73331 -0.18169 -2.29655 2.07164 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00002 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 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00008 0.00008 -0.00004 0.00011 -0.00001 0.00006 0.00002 -0.00038 0.00002 0.00015 0.00003 0.00000 0.00003 0.00001 -0.00014 -0.00019 0.00008 0.00000 -0.00024 -0.00007 0.00002 0.00003 -0.00014 0.00000 0.00000 0.00002 -0.00015 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00004 0.00009 0.00003 0.00009 -0.00035 0.00025 -0.00010 -0.00004 0.00012 -0.00003 -0.00007 -0.00010 -0.00011 -0.00005 -0.00002 -0.00025 -0.00016 0.00001 0.00000 -0.00008 0.00008 -0.00037 -0.00001 0.00035 -0.00003 -0.00017 0.00010 -0.00027 -0.00011 0.00018 0.00012 0.00000 -0.00000 0.00004 0.00009 0.00005 0.00021 0.00023 0.00003 0.00004 -0.00007 0.00019 -0.00011 -0.00010 0.00010 -0.00003 0.00018 0.00012 0.00021 0.00016 0.00024 0.00018 -0.00024 -0.00012 0.00020 -0.00032 -0.00020 0.00012 -0.00012 -0.00012 -0.00004 -0.00004 -0.00053 -0.00085 0.00076 0.00022 0.00052 0.00000 -0.00011 -0.00027 0.00011 0.00004 0.00014 0.00007 0.00002 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0.00011 0.00005 0.00009 0.00003 0.00014 0.00009 0.00010 0.00010 0.00011 0.00003 0.00003 0.00004 -0.00012 -0.00003 -0.00019 -0.00010 -0.00027 -0.00020 0.00036 0.00025 0.00015 -0.00030 -0.00026 -0.00034 0.00017 0.00018 0.00016 0.00017 0.00023 0.00024 -0.00014 -0.00014 -0.00021 -0.00004 -0.00003 -0.00000 0.00018 0.00008 0.00017 0.00007 -0.00010 -0.00002 -0.00002 0.00006 0.00015 0.00006 -0.00025 -0.00015 -0.00027 -0.00034 -0.00024 -0.00036 -0.00003 -0.00005 0.00008 0.00006 0.00000 -0.00002 -0.00009 0.00013 -0.00004 0.00009 -0.00002 0.00009 0.00006 -0.00028 0.00000 -0.00007 0.00001 0.00000 0.00002 0.00002 -0.00028 -0.00005 0.00003 -0.00000 -0.00008 -0.00018 0.00001 0.00002 -0.00012 0.00002 0.00001 0.00001 -0.00019 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00001 -0.00005 -0.00005 0.00002 0.00003 0.00000 0.00006 0.00003 -0.00001 0.00004 -0.00003 0.00010 -0.00033 0.00028 -0.00001 -0.00008 0.00012 -0.00007 -0.00006 -0.00004 -0.00024 0.00001 0.00002 -0.00023 -0.00020 -0.00000 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1.85496 1.93631 1.88512 1.87161 2.00742 2.00152 1.92746 2.78068 1.79867 1.78302 1.83518 1.86718 2.25077 1.87537 2.72738 1.88692 2.07742 1.89296 1.80823 1.86648 2.30953 1.88581 1.86795 1.96866 2.21727 1.87090 1.90158 2.80725 1.77586 1.98308 1.82760 1.75598 2.14165 1.74464 2.12232 1.76018 1.87000 1.85239 1.91983 1.81604 3.07783 3.16733 3.02247 2.90937 2.93278 2.88471 2.96054 3.03292 3.23254 3.00436 3.05186 3.18419 3.13046 3.02069 -2.98577 1.03412 1.24781 -1.01548 -0.84009 -3.10338 -1.03748 0.88519 2.84289 2.96375 -1.39676 0.56093 -2.24295 1.86709 0.00185 -2.17130 -0.14480 1.97985 -1.39161 2.46688 0.40856 0.48427 -1.38797 2.61661 -0.60510 1.30209 1.22914 3.13633 -2.48015 -0.57296 -0.75517 -2.87269 1.13487 -0.09940 -2.34651 2.24710 1.39875 -0.62289 -2.58382 1.67773 1.24811 -1.02611 -3.02581 0.98316 -2.60567 -0.15137 0.12820 2.60987 -1.63810 1.96745 -1.83406 0.20116 -0.03380 -1.94896 1.73370 -0.18145 -2.29635 2.07169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001359 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.028285e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 19 20 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 22 17 14 16 19 23 18 20 21 22 24 25 26 27 28 29 30 31 1.3957 1.423 1.3678 1.5328 1.0072 1.0198 1.597 1.5573 0.9746 1.8933 0.9714 0.9609 0.9825 0.9968 1.8017 1.7764 1.0124 0.9624 1.5786 1.6738 0.9611 0.9806 1.7747 0.9784 0.9678 0.9771 1.8564 0.9622 0.9947 1.6868 0.9731 0.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 19 7 7 7 12 12 15 11 6 6 14 9 9 12 8 8 14 10 10 20 11 15 15 24 8 8 8 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 22 15 22 22 17 14 16 16 12 18 18 14 20 20 20 22 22 21 24 25 25 25 27 28 27 28 28 30 31 31 109.5055 114.5425 106.2808 110.9448 108.0121 107.2345 115.0154 114.6785 110.4321 159.3198 103.0567 102.1574 105.1494 106.9757 128.9784 107.435 156.2682 108.1172 119.0206 108.4629 103.607 106.9439 132.34 108.0485 107.0245 112.8092 127.0517 107.1951 108.9539 160.8474 101.749 113.6413 104.7117 100.5823 122.7101 99.9673 121.5954 100.8807 107.1466 106.1197 109.9999 104.049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 13 11 19 23 26 5 5 13 11 19 23 6 7 14 15 20 25 28 6 7 14 15 20 25 13 11 19 23 21 26 29 13 11 19 23 21 26 10 8 7 1 1 1 2 10 8 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.3522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4679 173.1654 166.6961 168.0273 165.2752 169.6175 173.7819 185.2176 172.1319 174.8581 182.4436 179.365 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 26 26 19 19 19 7 15 22 7 7 12 12 22 22 7 12 15 11 11 18 6 6 16 16 8 8 14 14 10 20 15 15 15 24 24 24 8 8 25 25 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 13 19 19 19 19 21 21 23 23 23 23 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 26 26 26 12 12 12 23 23 23 23 23 23 22 22 22 17 17 17 19 19 19 19 21 21 21 21 22 22 26 26 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 22 12 15 22 14 16 14 16 14 20 25 27 28 17 17 17 24 25 24 25 24 25 21 21 21 9 18 9 8 20 8 20 10 22 10 22 11 11 8 27 28 8 27 28 30 31 30 31 30 -171.0885 59.2409 71.4769 -58.1937 -48.1552 -177.8258 -59.4351 50.7188 162.8673 169.8275 -80.0186 32.1299 -128.4978 106.9852 0.119 -124.398 -8.2507 113.4976 -79.7974 141.3151 23.3705 27.7639 -79.5035 149.9553 -34.6857 74.5919 70.4075 179.6851 -142.1163 -32.8387 -43.3214 -164.6636 64.9619 -5.7016 -134.4738 128.7722 80.1359 -35.6975 -148.0508 96.1158 71.5036 -58.8125 -173.3711 56.3128 -149.2466 -8.608 7.3721 149.5273 -93.837 112.7555 -105.0894 11.5464 -1.9344 -111.656 99.3116 -10.4099 -131.5824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0338625056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0235,-1.8387,-1.0173;.662,-1.8003,-2.2497;-1.2209,-1.1958,-1.1144;-.1124,-3.0967,-.5098;.9111,-1.0515,-.0447;.6298,-1.0712,.9283;1.1145,-.0843,-.3153;-.7641,1.8421,2.4699;1.8741,-.3838,-3.0718;1.9252,3.6926,1.3072;1.3543,1.3375,-.7847;1.8301,1.1934,-1.6354;.1069,-.9179,2.3863;.1353,.0606,2.6683;.433,1.6554,-1.0076;.5517,-1.4361,3.0608;2.4405,.3985,-3.0652;3.3331,.061,-2.9658;.0485,1.5658,2.9237;.7834,2.0492,2.4845;2.0138,2.7544,1.4812;1.925,2.3097,.6175;-1.1541,1.9376,-1.2305;-1.4829,1.1372,-1.6498;-1.5968,1.9635,-.3578;-2.2801,1.7487,1.2692;-3.0878,2.2182,1.4872;-2.4834,.7776,1.3572;-2.612,-.855,1.4971;-1.8036,-1.1022,1.9731;-2.4883,-1.2292,.6175; 0.000000 1.388498 0.000000 1.404123 2.280325 0.000000 1.363323 2.303861 2.282125 0.000000 1.534072 2.341925 2.389679 2.333857 0.000000 2.177605 3.260735 2.759180 2.592636 1.013107 0.000000 2.181979 2.625153 2.707041 3.258525 1.024721 1.659962 0.000000 5.131208 6.129889 4.720608 5.804745 4.183623 3.578613 3.872650 0.000000 3.124546 2.037613 3.751047 4.227400 3.246000 4.245248 2.874923 6.528813 0.000000 6.294051 6.664786 6.297456 7.317669 5.036125 4.951290 4.189822 3.465336 5.982900 0.000000 3.451592 3.531513 3.627366 4.678607 2.539935 3.043194 1.516357 3.915916 2.909307 3.201295 0.000000 3.583212 3.271713 3.910001 4.842066 2.900729 3.625148 1.971605 4.899408 2.133682 3.861870 0.985350 0.000000 3.526952 4.751776 3.754352 3.630805 2.564107 1.556482 3.001465 2.895360 5.761915 5.072195 4.086304 4.858089 0.000000 4.147664 5.284573 4.210220 4.486620 3.032998 2.133733 3.143491 2.005508 6.014131 4.271769 3.878066 4.762073 1.018656 0.000000 3.518068 3.679327 3.297870 4.809185 2.912576 3.349735 1.992566 3.682497 3.239783 3.425641 0.999770 1.599852 4.271621 4.017974 0.000000 4.131818 5.324126 4.542247 3.993458 3.149860 2.164914 3.679987 3.581475 6.361265 5.591543 4.808838 5.532008 0.959846 1.602336 5.111113 0.000000 3.878297 2.943337 4.444518 5.026418 3.683065 4.624635 3.090884 6.556758 0.965821 5.498591 2.694905 1.746079 6.074368 6.188810 3.137486 6.667989 0.000000 4.284763 3.333547 5.074135 5.279724 3.954271 4.873806 3.459549 7.036052 1.529011 5.781757 3.209746 2.304620 6.325464 6.478322 3.845453 6.804235 0.959496 0.000000 5.207992 6.202545 5.054099 5.792602 4.050470 3.357580 3.788198 0.970868 6.563557 3.264681 3.938182 4.909003 2.541869 1.529263 3.951067 3.046907 6.553752 6.909350 0.000000 5.287366 6.102993 5.243967 6.020732 4.003497 3.490324 3.535597 1.561386 6.162947 2.321707 3.394105 4.336090 3.044851 2.099691 3.531653 3.540265 6.022483 6.337145 0.983192 0.000000 5.594716 6.040936 5.727521 6.536140 4.246132 4.105690 3.477726 3.086537 5.531531 0.958258 2.752608 3.490544 4.235739 3.492141 3.146572 4.711028 5.138323 5.363813 2.712200 1.737183 0.000000 4.847478 5.168069 5.018444 5.886591 3.572750 3.633849 2.694163 3.298651 4.568262 1.545280 1.799214 2.516165 4.105060 3.530916 2.301146 4.678353 4.181069 4.458665 3.064791 2.203761 0.975467 0.000000 3.961441 4.278898 3.136225 5.191264 3.821773 4.110410 3.173668 3.722160 4.236629 4.359117 2.617387 3.102088 4.777611 4.515134 1.627289 5.719021 4.319242 5.164082 4.340759 4.191399 4.249254 3.610326 0.000000 3.394961 3.686421 2.407911 4.593941 3.619135 3.998377 3.165368 4.240928 3.950348 5.185458 2.972917 3.313508 4.800125 4.735339 2.086058 5.740328 4.235847 5.107302 4.842101 4.802132 4.964437 4.257870 0.961537 0.000000 4.185366 4.779917 3.270239 5.275642 3.934192 3.977549 3.397985 2.950287 4.992247 4.262200 3.046766 3.737466 4.328431 3.972216 2.153374 5.278285 5.106742 5.892785 3.692375 3.708307 4.128432 3.670701 0.978915 1.537816 0.000000 4.837803 5.799482 3.933557 5.598361 4.444266 4.066350 4.170588 1.936177 6.375685 4.633016 4.194782 5.063470 3.749206 3.262110 3.543057 4.622972 6.549376 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2.671622 3.416173 4.628932 1.560904 1.801685 2.537409 4.208915 3.652232 2.305621 4.798022 4.267251 4.858415 3.144128 2.287971 0.978424 0.000000 3.827655 4.234977 2.890598 5.009815 3.751079 4.028283 3.149230 3.627787 4.217892 4.783296 2.651258 3.122224 4.720204 4.460471 1.673753 5.671536 4.220423 5.169127 4.227049 4.123822 4.319377 3.684017 0.000000 3.131799 3.572796 2.034202 4.266431 3.399725 3.743672 3.014580 4.033866 3.874306 5.484501 2.937856 3.292062 4.555097 4.501612 2.097076 5.502135 4.089808 5.049131 4.591699 4.609704 4.910038 4.229812 0.967783 0.000000 4.189520 4.851277 3.183415 5.220360 3.990785 4.023656 3.485741 2.884789 5.041046 4.718426 3.153489 3.818594 4.377182 4.004124 2.251162 5.328820 5.078626 6.024603 3.622637 3.675154 4.230818 3.791721 0.977074 1.539985 0.000000 4.959427 5.976256 4.008253 5.634289 4.607682 4.217202 4.360195 1.893346 6.514264 5.124592 4.406258 5.252797 3.860028 3.343443 3.725675 4.711651 6.644756 7.574511 2.826138 3.320426 4.572932 4.499164 2.812350 3.091529 1.856413 0.000000 5.823239 6.835392 4.775501 6.446385 5.554584 5.147475 5.314554 2.545516 7.373499 5.782840 5.288932 6.115663 4.675058 4.140521 4.553153 5.473154 7.489362 8.428274 3.502165 4.034392 5.323863 5.317002 3.464967 3.766488 2.498782 0.962232 0.000000 4.428417 5.570955 3.471453 4.921876 4.243763 3.785530 4.214143 2.286084 6.381347 5.694927 4.594081 5.404110 3.368108 3.084519 3.979608 4.211745 6.654595 7.582950 3.053424 3.689794 5.019581 4.887646 3.087202 3.057658 2.265586 0.994718 1.574714 0.000000 3.643434 4.952893 2.866069 3.710355 3.777619 3.251242 4.149774 3.403654 6.201512 6.644708 5.038727 5.735272 2.844101 3.092838 4.603883 3.572739 6.698875 7.577979 3.829973 4.530676 5.822304 5.602314 3.929292 3.496270 3.410927 2.667506 3.192672 1.686792 0.000000 3.468102 4.844537 3.066452 3.414487 3.320395 2.605214 3.799916 3.195079 6.110703 6.290798 4.854286 5.586022 1.939835 2.337583 4.602366 2.608676 6.606430 7.434410 3.376627 4.095311 5.411628 5.259601 4.274306 3.902357 3.796415 3.039608 3.686975 2.168790 0.973100 0.000000 2.900515 4.148793 2.003191 3.031639 3.361826 3.069694 3.777391 3.936737 5.478659 6.788457 4.720811 5.288826 3.145110 3.529397 4.278087 3.918377 6.048068 6.920395 4.346725 4.902391 5.958941 5.583763 3.599896 2.968489 3.307771 3.105971 3.706549 2.213782 0.968528 1.530538 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7335,-1.1541,-.2868;-2.9525,-.5086,-.0738;-1.079,-1.3569,.9603;-1.8258,-2.3256,-.9868;-.8783,-.1933,-1.1203;-.0183,-.5833,-1.4707;-.7067,.7121,-.6834;3.121,.3983,.051;-3.3627,1.2776,.2653;2.025,3.9001,-.9121;-.5117,2.0427,.1018;-1.4318,2.3644,.2252;1.4263,-1.1481,-1.8507;2.1158,-.4592,-1.5766;-.1953,1.7181,.9895;1.6012,-1.4091,-2.7603;-3.1932,2.2233,.4081;-3.9257,2.7023,.0109;3.0603,.6086,-.8986;2.7125,1.5227,-.9686;1.7483,3.0045,-1.1235;.8778,2.8631,-.6996;.3019,.8013,2.2986;-.2613,.0186,2.2163;1.2139,.4607,2.2146;2.7523,-.445,1.7056;3.4402,-.6668,2.3409;2.3666,-1.3021,1.3799;1.5085,-2.5434,.6263;1.5241,-2.3433,-.3259;.5708,-2.4889,.8626; 0.5212641 0.4028341 0.3188253 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.13586762e+00 1.05115734e+00 -7.52658371e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001794704 -0.000339887 0.000714502 0.006033792 0.003443660 -0.006409050 -0.007239964 0.006799037 0.002075299 -0.000403707 -0.006344271 0.004136809 0.001061731 0.001217799 0.002239671 0.000088543 -0.000704411 -0.003343722 -0.000980567 -0.002644049 0.000235169 -0.002622268 0.001592605 -0.001485459 -0.003401330 -0.005151276 -0.000202510 0.000934163 0.003829652 -0.000613756 0.001294285 0.001484142 0.000055891 -0.000086424 0.001123416 -0.000037360 -0.002380728 -0.000597250 0.000146163 0.000697238 -0.001211548 0.000756119 0.000732235 0.000768624 -0.000455459 0.000958565 -0.001801089 0.002192109 -0.000679724 0.003185558 0.001062938 0.003603572 -0.001116660 -0.001091279 0.000233932 0.000052758 0.001228283 0.000701878 0.001096375 0.000118283 -0.000019946 -0.001781303 0.003363109 -0.000084249 -0.001185658 -0.003743416 0.001545300 0.002508469 -0.000423781 -0.001955865 -0.004133913 -0.001663169 -0.001545507 0.000124782 0.001333017 0.003312937 0.001227354 0.000691177 -0.002746648 0.001917347 0.000779245 -0.001571086 -0.001165735 0.000450739 -0.001233685 0.001658780 0.001146142 0.003009237 -0.001571367 0.001462489 0.000949587 -0.002281942 -0.004718195 0.007239964 0.002419009 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99543997476 -1012.99544025217 -0.000000277411 -1012.99544024883 0.000000003337 -1012.99544025797 -0.000000009143 -1012.99544025810 -0.000000000125 -1012.99544025814 -0.000000000040 -1012.99544026 6 1.009874323258e+03 -4.586721176120e+03 1.471341394942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28361.500S Fri Sep 30 00:08:46 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.896742 -0.395014 -0.411185 -0.318840 -0.850075 0.533668 0.543656 0.320246 0.299010 0.272585 -0.991409 0.469940 -0.830244 0.447152 0.479108 0.314265 -0.555222 0.262696 -0.674144 0.423197 -0.661401 0.378253 -0.594629 0.259218 0.383277 -0.763689 0.302629 0.414768 -0.543153 0.309433 0.279162 -0.00000 -24.66079 -24.65829 -24.64612 -19.18583 -19.16077 -19.15252 -19.15062 -19.14998 -19.14063 -19.13819 -19.13500 -19.12930 -6.87861 -1.21462 -1.17315 -1.16806 -1.08550 -1.05097 -1.04812 -1.04258 -1.03627 -1.02953 -1.02543 -1.01770 -1.01204 -0.60999 -0.60327 -0.57765 -0.57467 -0.56819 -0.56265 -0.55737 -0.55229 -0.54696 -0.54423 -0.53414 -0.51623 -0.50656 -0.46858 -0.45632 -0.44094 -0.43722 -0.43331 -0.42184 -0.41708 -0.41090 -0.40956 -0.40545 -0.39834 -0.39015 -0.38591 -0.37965 -0.37578 -0.36236 -0.35615 -0.34906 -0.34374 -0.33653 -0.33529 -0.33114 -0.32986 -0.01865 0.00373 0.01429 0.02021 0.03714 0.05111 0.06282 0.06655 0.08086 0.08615 0.09217 0.09993 0.11001 0.11446 0.11901 0.13126 0.13343 0.14017 0.15066 0.15240 0.15583 0.15890 0.16149 0.16459 0.17873 0.18252 0.18421 0.18642 0.19997 0.20575 0.21086 0.21432 0.21913 0.22401 0.22764 0.23173 0.24094 0.24204 0.24332 0.24959 0.25401 0.25864 0.26282 0.26610 0.27228 0.27412 0.27842 0.28302 0.28757 0.28972 0.29791 0.30312 0.31011 0.31141 0.32483 0.33299 0.33945 0.34329 0.34813 0.35580 0.36890 0.37424 0.38819 0.41068 0.42319 0.42912 0.43961 0.44931 0.45756 0.47214 0.47838 0.48843 0.49369 0.51018 0.51165 0.51591 0.52518 0.53371 0.54118 0.55639 0.56432 0.57269 0.57331 0.57981 0.59162 0.60077 0.60869 0.61753 0.62821 0.63415 0.65268 0.66774 0.67186 0.67360 0.69576 0.77653 0.90885 0.91979 0.93386 0.94759 0.95400 0.97269 0.98031 0.98745 0.99628 1.00278 1.00780 1.01547 1.02456 1.02866 1.03696 1.04108 1.04413 1.05221 1.05508 1.06791 1.07232 1.08337 1.09036 1.10300 1.10834 1.11395 1.13650 1.16986 1.19042 1.21140 1.25178 1.25560 1.26245 1.26960 1.28414 1.28943 1.29556 1.30813 1.31473 1.32870 1.33700 1.33806 1.35269 1.35737 1.36371 1.37747 1.38658 1.39252 1.39707 1.40664 1.41215 1.42516 1.43110 1.43507 1.44781 1.45392 1.47248 1.48164 1.48289 1.49406 1.50232 1.51376 1.52774 1.53591 1.55997 1.56219 1.57246 1.58908 1.59663 1.61462 1.63054 1.64628 1.68477 1.70378 1.70784 1.72322 1.74033 1.74907 1.75361 1.76077 1.77508 1.80147 1.80928 1.85534 1.87611 1.94597 1.98974 2.00807 2.01479 2.02332 2.03931 2.05970 2.11495 2.12947 2.15987 2.20334 2.21761 2.23702 2.24985 2.26720 2.27210 2.29080 2.31918 2.34239 2.34914 2.36213 2.37654 2.39213 2.40205 2.43956 2.45453 2.48925 2.52001 2.53963 2.62241 2.62923 2.64242 2.66147 2.67768 2.68857 2.71110 2.75380 2.76253 2.80288 2.81276 2.83096 2.88761 2.90883 3.04980 3.07190 3.08076 3.09538 3.10087 3.11606 3.11745 3.11907 3.13438 3.13584 3.15100 3.16775 3.17600 3.17874 3.19568 3.20840 3.22926 3.25801 3.27868 3.28884 3.29605 3.30913 3.31186 3.32590 3.33930 3.34329 3.43031 3.64320 3.65403 3.66848 3.69432 3.70548 3.71444 3.73332 3.75928 3.77171 3.78601 3.80061 3.80408 3.81063 3.83258 3.83893 3.86552 3.87727 3.88653 3.89022 3.89746 3.90472 3.91277 3.92116 3.93338 3.93756 3.95924 3.98087 4.07637 4.24541 4.26574 4.39345 4.63463 4.65838 4.95181 4.95717 4.99296 5.00758 5.01336 5.01745 5.03210 5.06008 5.11475 5.33824 5.36161 5.38132 5.39516 5.40556 5.41505 5.45068 5.47815 5.49956 5.62659 5.63011 5.63815 5.64483 5.65623 5.66936 5.68334 5.71326 5.74191 6.31316 6.32665 6.35903 6.39786 6.43705 6.44390 6.49373 6.61870 6.66057 14.54754 49.85669 49.86198 49.89492 49.89975 49.91238 49.91722 49.93259 49.94587 49.96230 66.82800 66.84185 66.84954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.884854 -0.368494 -0.430924 -0.303051 -0.814495 0.519814 0.520526 0.337935 0.302378 0.287399 -0.877018 0.433256 -0.809280 0.432564 0.425538 0.320232 -0.608616 0.291336 -0.673675 0.397548 -0.671706 0.369644 -0.581108 0.256761 0.367038 -0.751459 0.309376 0.399831 -0.566053 0.317563 0.282286 -0.00000 7.72654985e-01 1.30254273e+00 -2.49836735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9639 3.3107 -0.6350 3.9014 -75.9879 -78.4744 -79.2053 -9.7989 5.8199 -1.7257 1.9013 -0.5852 -1.3161 -9.7989 5.8199 -1.7257 -33.1283 79.5186 -19.2695 4.4680 40.0498 24.6423 27.4544 -33.2636 -9.7632 17.2642 -1841.8703 -1296.2229 -716.6841 -183.3943 166.0249 66.6682 -23.2696 15.6408 12.7526 -483.3440 -413.2550 -393.4112 -35.3211 -11.9390 -41.3591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9954403 5.683E-9 1.116E-5 6.0935172,-4.4811634,-1.6123538,-2.2335825,-6.0269317,-1.9486175 C01 [X(B1F3H18O9)] 0.7139854 1.2533148 0.5248416 0.000032697 -0.000000860 0.000003515 -0.000003334 0.000000092 0.000004751 -0.000024385 0.000001018 -0.000001708 -0.000011526 0.000000938 -0.000002250 -0.000007634 -0.000022344 0.000009835 0.000005443 -0.000008022 0.000001791 -0.000001213 0.000021935 -0.000008218 -0.000003244 -0.000013082 0.000013321 0.000001570 0.000006223 0.000003681 0.000002113 -0.000001751 0.000000827 0.000021147 0.000010562 0.000005363 -0.000009320 0.000000578 0.000003996 -0.000005046 0.000009954 -0.000005228 0.000009150 -0.000013423 -0.000002048 -0.000019064 -0.000002515 -0.000001708 -0.000000863 0.000002433 0.000000524 0.000009298 -0.000019803 -0.000013928 -0.000005145 0.000009637 0.000007160 -0.000018047 0.000019867 -0.000009809 0.000009280 -0.000003807 -0.000004380 0.000004674 -0.000005638 0.000015854 -0.000012652 -0.000003340 -0.000023226 0.000003251 -0.000003529 0.000002963 0.000004350 -0.000003285 0.000000590 -0.000005593 -0.000001604 -0.000000555 0.000007607 0.000025329 0.000023245 0.000004919 0.000002829 -0.000003798 0.000006405 -0.000012925 -0.000031565 0.000022332 -0.000011383 0.000000015 -0.000012444 0.000000005 0.000002488 -0.000004722 0.000015909 0.000008503 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1107,-1.7986,-.9654;.8078,-1.8124,-2.1745;-1.1117,-1.0891,-1.1299;-.1104,-3.0347,-.423;.9825,-1.0177,.0243;.6698,-1.0457,.9814;1.1891,-.0589,-.2548;-.8896,1.8918,2.4214;1.8449,-.514,-3.0184;2.3708,3.5856,1.4768;1.4147,1.3847,-.7935;1.8625,1.2328,-1.6548;.0576,-.9334,2.452;.0543,.0435,2.7179;.4848,1.6805,-.9971;.4578,-1.4418,3.1645;2.2804,.3462,-3.1363;3.1186,.1779,-3.5753;-.0808,1.6074,2.8849;.6674,2.0985,2.4842;2.0526,2.6812,1.5402;1.9841,2.3341,.628;-1.173,1.8001,-1.1941;-1.4062,.8974,-1.4537;-1.6569,1.951,-.3588;-2.4284,1.795,1.3225;-3.2529,2.2398,1.5421;-2.6043,.8166,1.3584;-2.5573,-.8693,1.3352;-1.7805,-1.1252,1.8625;-2.3491,-1.1827,.4427; Gaussian 16 GINC-CIBELES2-116 LAMSABHI Optimization 9Agua-BF3 CONF27 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1107,-1.7986,-.9654;.8078,-1.8124,-2.1745;-1.1117,-1.0891,-1.1299;-.1104,-3.0347,-.423;.9825,-1.0177,.0243;.6698,-1.0457,.9814;1.1891,-.0589,-.2548;-.8896,1.8918,2.4214;1.8449,-.514,-3.0184;2.3708,3.5856,1.4768;1.4147,1.3847,-.7935;1.8625,1.2328,-1.6548;.0576,-.9334,2.452;.0543,.0435,2.7179;.4848,1.6805,-.9971;.4578,-1.4418,3.1645;2.2804,.3462,-3.1363;3.1186,.1779,-3.5753;-.0808,1.6074,2.8849;.6674,2.0985,2.4842;2.0526,2.6812,1.5402;1.9841,2.3341,.628;-1.173,1.8001,-1.1941;-1.4062,.8974,-1.4537;-1.6569,1.951,-.3588;-2.4284,1.795,1.3225;-3.2529,2.2398,1.5421;-2.6043,.8166,1.3584;-2.5573,-.8693,1.3352;-1.7805,-1.1252,1.8625;-2.3491,-1.1827,.4427; Optimization 9Agua-BF3 CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 19 20 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 22 17 14 16 19 23 18 20 21 22 24 25 26 27 28 29 30 31 1.3957 1.423 1.3678 1.5328 1.0072 1.0198 1.597 1.5573 0.9746 1.8933 0.9714 0.9609 0.9825 0.9968 1.8017 1.7764 1.0124 0.9624 1.5786 1.6738 0.9611 0.9806 1.7747 0.9784 0.9678 0.9771 1.8564 0.9622 0.9947 1.6868 0.9731 0.9685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 19 7 7 7 12 12 15 11 6 6 14 9 9 12 8 8 14 10 10 20 11 15 15 24 8 8 8 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 22 15 22 22 17 14 16 16 12 18 18 14 20 20 20 22 22 21 24 25 25 25 27 28 27 28 28 30 31 31 109.5055 114.5425 106.2808 110.9448 108.0121 107.2345 115.0154 114.6785 110.4321 159.3198 103.0567 102.1574 105.1494 106.9757 128.9784 107.435 156.2682 108.1172 119.0206 108.4629 103.607 106.9439 132.34 108.0485 107.0245 112.8092 127.0517 107.1951 108.9539 160.8474 101.749 113.6413 104.7117 100.5823 122.7101 99.9673 121.5954 100.8807 107.1466 106.1197 109.9999 104.049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 11 19 23 26 5 5 13 11 19 23 26 6 7 14 15 20 25 28 6 7 14 15 20 25 28 13 11 19 23 21 26 29 13 11 19 23 21 26 29 10 8 7 1 1 1 2 10 8 7 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.3522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4679 173.1654 166.6961 168.0273 165.2752 169.6175 173.7819 185.2176 172.1319 174.8581 182.4436 179.365 173.0856 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 26 26 19 19 19 7 15 22 7 7 12 12 22 22 7 12 15 11 11 18 6 6 16 16 8 8 14 14 10 20 15 15 15 24 24 24 8 8 25 25 27 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 13 19 19 19 19 21 21 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 26 26 26 12 12 12 23 23 23 23 23 23 22 22 22 17 17 17 19 19 19 19 21 21 21 21 22 22 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 22 12 15 22 14 16 14 16 14 20 25 27 28 17 17 17 24 25 24 25 24 25 21 21 21 9 18 9 8 20 8 20 10 22 10 22 11 11 8 27 28 8 27 28 30 31 30 31 30 31 -171.0885 59.2409 71.4769 -58.1937 -48.1552 -177.8258 -59.4351 50.7188 162.8673 169.8275 -80.0186 32.1299 -128.4978 106.9852 0.119 -124.398 -8.2507 113.4976 -79.7974 141.3151 23.3705 27.7639 -79.5035 149.9553 -34.6857 74.5919 70.4075 179.6851 -142.1163 -32.8387 -43.3214 -164.6636 64.9619 -5.7016 -134.4738 128.7722 80.1359 -35.6975 -148.0508 96.1158 71.5036 -58.8125 -173.3711 56.3128 -149.2466 -8.608 7.3721 149.5273 -93.837 112.7555 -105.0894 11.5464 -1.9344 -111.656 99.3116 -10.4099 -131.5824 118.696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00050 0.00053 0.00125 0.00151 0.00190 0.00231 0.00305 0.00336 0.00397 0.00462 0.00503 0.00568 0.00623 0.00706 0.00791 0.00834 0.00968 0.01054 0.01103 0.01142 0.01255 0.01359 0.01388 0.01391 0.01621 0.01632 0.01699 0.01800 0.01941 0.02002 0.02035 0.02097 0.02163 0.02257 0.02422 0.02558 0.02748 0.02907 0.03035 0.03093 0.03269 0.03386 0.04014 0.04317 0.04866 0.05143 0.05173 0.05433 0.06034 0.06345 0.06890 0.07284 0.07463 0.09183 0.10002 0.10065 0.11283 0.12963 0.14749 0.19660 0.21996 0.27075 0.29795 0.32355 0.33703 0.37003 0.38526 0.39983 0.41099 0.43427 0.43784 0.45060 0.46355 0.47163 0.47688 0.48497 0.49698 0.51105 0.51281 0.52996 0.53909 0.54116 0.54416 0.54426 0.62786 0.72417 Angle between quadratic step and forces= 77.09 degrees. 1 2 3 0.00130512 0.00000196 0.00000000 0.00000112 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63750 2.68903 2.58478 2.89652 1.90339 1.92712 3.01783 2.94278 1.84164 3.57791 1.83560 1.81576 1.85671 1.88368 3.40469 3.35699 1.91321 1.81868 2.98312 3.16294 1.81620 1.85305 3.35367 1.84895 1.82884 1.84640 3.50811 1.81836 1.87974 3.18757 1.83889 1.83025 1.91123 1.99914 1.85495 1.93635 1.88517 1.87159 2.00740 2.00152 1.92740 2.78066 1.79868 1.78298 1.83520 1.86708 2.25110 1.87509 2.72740 1.88700 2.07730 1.89303 1.80828 1.86652 2.30977 1.88580 1.86793 1.96889 2.21747 1.87091 1.90160 2.80732 1.77586 1.98341 1.82756 1.75549 2.14169 1.74476 2.12224 1.76070 1.87006 1.85214 1.91986 1.81600 3.07793 3.16721 3.02231 2.90940 2.93263 2.88460 2.96038 3.03307 3.23266 3.00427 3.05185 3.18424 3.13051 3.02091 -2.98606 1.03395 1.24751 -1.01567 -0.84047 -3.10365 -1.03734 0.88521 2.84257 2.96405 -1.39659 0.56077 -2.24271 1.86724 0.00208 -2.17115 -0.14400 1.98091 -1.39273 2.46641 0.40789 0.48457 -1.38760 2.61721 -0.60538 1.30187 1.22884 3.13610 -2.48040 -0.57314 -0.75610 -2.87392 1.13380 -0.09951 -2.34701 2.24750 1.39863 -0.62304 -2.58397 1.67754 1.24797 -1.02647 -3.02590 0.98284 -2.60485 -0.15024 0.12867 2.60974 -1.63776 1.96795 -1.83416 0.20152 -0.03376 -1.94876 1.73331 -0.18169 -2.29655 2.07164 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00002 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 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -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 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00021 -0.00001 -0.00012 0.00002 0.00011 -0.00015 -0.00014 -0.00001 -0.00055 -0.00002 -0.00000 0.00000 0.00010 -0.00104 0.00001 -0.00001 -0.00000 0.00011 -0.00071 -0.00002 0.00002 -0.00033 0.00007 0.00001 0.00001 -0.00017 -0.00000 0.00006 -0.00024 -0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00013 0.00002 0.00009 0.00015 -0.00006 0.00019 0.00030 -0.00007 -0.00001 -0.00109 0.00011 -0.00026 0.00122 0.00048 0.00008 -0.00001 -0.00002 -0.00014 0.00008 -0.00102 0.00006 0.00003 -0.00087 -0.00011 0.00006 0.00020 0.00025 -0.00000 -0.00065 0.00018 0.00192 -0.00002 -0.00037 -0.00058 -0.00136 0.00001 0.00044 -0.00007 0.00007 0.00006 0.00038 -0.00012 0.00006 -0.00006 -0.00012 0.00054 -0.00023 -0.00003 -0.00006 -0.00013 0.00027 -0.00051 -0.00034 0.00047 0.00010 0.00050 0.00013 0.00059 0.00022 -0.00021 -0.00013 0.00090 -0.00065 -0.00057 0.00046 -0.00076 -0.00083 -0.00063 -0.00070 -0.00213 -0.00311 0.00298 0.00162 0.00191 -0.00188 -0.00188 -0.00381 0.00063 0.00064 0.00059 0.00060 0.00163 0.00164 0.00385 0.00538 0.00386 0.00215 0.00328 -0.00113 -0.00016 0.00023 -0.00010 0.00029 0.00300 0.00247 0.00268 0.00214 -0.00530 -0.00522 -0.00154 0.00014 -0.00117 -0.00166 0.00003 -0.00128 0.00007 -0.00022 0.00186 0.00157 0.00049 0.00019 -0.00005 0.00021 -0.00001 -0.00012 0.00002 0.00011 -0.00015 -0.00014 -0.00001 -0.00055 -0.00002 -0.00000 0.00000 0.00010 -0.00104 0.00001 -0.00001 -0.00000 0.00011 -0.00071 -0.00002 0.00002 -0.00033 0.00007 0.00001 0.00001 -0.00017 -0.00000 0.00006 -0.00024 -0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00013 0.00002 0.00009 0.00015 -0.00006 0.00019 0.00030 -0.00007 -0.00001 -0.00109 0.00011 -0.00026 0.00122 0.00048 0.00008 -0.00001 -0.00002 -0.00014 0.00008 -0.00102 0.00006 0.00003 -0.00087 -0.00011 0.00006 0.00019 0.00025 -0.00000 -0.00066 0.00018 0.00192 -0.00002 -0.00037 -0.00058 -0.00136 0.00001 0.00044 -0.00007 0.00007 0.00006 0.00038 -0.00012 0.00006 -0.00006 -0.00012 0.00054 -0.00023 -0.00003 -0.00006 -0.00013 0.00027 -0.00051 -0.00034 0.00047 0.00010 0.00050 0.00013 0.00059 0.00022 -0.00021 -0.00013 0.00090 -0.00065 -0.00057 0.00046 -0.00076 -0.00083 -0.00063 -0.00070 -0.00213 -0.00311 0.00298 0.00162 0.00191 -0.00188 -0.00188 -0.00381 0.00063 0.00064 0.00059 0.00060 0.00163 0.00164 0.00385 0.00538 0.00385 0.00215 0.00328 -0.00113 -0.00016 0.00023 -0.00010 0.00029 0.00300 0.00247 0.00267 0.00214 -0.00530 -0.00522 -0.00155 0.00014 -0.00117 -0.00166 0.00003 -0.00128 0.00007 -0.00022 0.00186 0.00157 0.00049 0.00019 2.63745 2.68923 2.58477 2.89640 1.90341 1.92722 3.01768 2.94264 1.84163 3.57736 1.83558 1.81576 1.85671 1.88378 3.40365 3.35700 1.91320 1.81868 2.98323 3.16223 1.81618 1.85307 3.35334 1.84903 1.82886 1.84641 3.50794 1.81835 1.87980 3.18733 1.83886 1.83025 1.91119 1.99919 1.85497 1.93623 1.88518 1.87168 2.00755 2.00146 1.92759 2.78096 1.79861 1.78298 1.83411 1.86719 2.25084 1.87632 2.72788 1.88708 2.07729 1.89301 1.80814 1.86660 2.30875 1.88587 1.86796 1.96802 2.21736 1.87097 1.90180 2.80756 1.77585 1.98276 1.82774 1.75741 2.14168 1.74439 2.12166 1.75934 1.87008 1.85257 1.91979 1.81607 3.07798 3.16760 3.02219 2.90946 2.93257 2.88447 2.96093 3.03283 3.23263 3.00421 3.05172 3.18451 3.13000 3.02057 -2.98558 1.03405 1.24801 -1.01554 -0.83987 -3.10342 -1.03755 0.88508 2.84347 2.96340 -1.39716 0.56123 -2.24347 1.86641 0.00145 -2.17185 -0.14613 1.97779 -1.38974 2.46803 0.40980 0.48269 -1.38948 2.61341 -0.60475 1.30251 1.22943 3.13669 -2.47877 -0.57151 -0.75225 -2.86854 1.13765 -0.09736 -2.34373 2.24637 1.39848 -0.62281 -2.58407 1.67782 1.25098 -1.02401 -3.02322 0.98498 -2.61015 -0.15546 0.12712 2.60988 -1.63893 1.96630 -1.83412 0.20024 -0.03369 -1.94899 1.73518 -0.18012 -2.29606 2.07183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.004798 0.001306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.479028e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.5440727204 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0340550580 0.000000 1.395706 0.000000 1.422971 2.301980 0.000000 1.367807 2.324825 2.299405 0.000000 1.532775 2.344543 2.392304 2.337227 0.000000 2.160922 3.250620 2.762848 2.556773 1.007230 0.000000 2.166710 2.627829 2.668567 3.251515 1.019786 1.664822 0.000000 5.107903 6.142081 4.641889 5.741742 4.209059 3.624135 3.910083 0.000000 2.978613 1.863730 3.555120 4.112529 3.202410 4.202559 2.876529 6.546534 0.000000 6.329489 6.701784 6.385617 7.320763 5.022719 4.958579 4.204432 3.793589 6.106603 0.000000 3.444355 3.535133 3.551918 4.689787 2.574349 3.100300 1.557253 3.987852 2.956403 3.303397 0.000000 3.568406 3.264346 3.809622 4.860139 2.942539 3.682824 2.020326 4.962251 2.216120 3.949798 0.982528 0.000000 3.525691 4.768692 3.771155 3.565014 2.599312 1.596968 3.061414 2.979866 5.770252 5.169444 4.212944 4.981557 0.000000 4.118713 5.286611 4.177106 4.400862 3.040288 2.140293 3.183658 2.096425 6.035101 4.410543 3.997478 4.878995 1.012429 0.000000 3.499300 3.700113 3.199609 4.787104 2.927669 3.373529 2.018036 3.690601 3.278862 3.647847 0.996803 1.590872 4.348748 4.082511 0.000000 4.159765 5.363241 4.585738 3.966066 3.211810 2.228842 3.760177 3.671573 6.404098 5.637634 4.956873 5.687870 0.962406 1.602618 5.202736 0.000000 3.744389 2.784451 4.194362 4.950580 3.678902 4.635363 3.107720 6.582296 0.971357 5.637666 2.704945 1.776441 6.148811 6.270523 3.095233 6.798435 0.000000 4.445859 3.356113 5.047946 5.539354 4.353149 5.315754 3.847693 7.413828 1.552860 6.139738 3.478267 2.525727 6.850843 7.000958 3.980170 7.424847 0.961090 0.000000 5.144193 6.171097 4.944949 5.700149 4.025525 3.350490 3.774544 0.974552 6.561820 3.450527 3.977037 4.952304 2.581118 1.578598 3.923706 3.109052 6.589463 7.349458 0.000000 5.234294 6.084331 5.136953 5.950339 3.982648 3.484924 3.525492 1.571909 6.204083 2.475413 3.436790 4.394198 3.092811 2.157246 3.511120 3.611231 6.104343 6.812907 0.980593 0.000000 5.487952 5.961617 5.599794 6.418993 4.138208 4.014194 3.387561 3.171186 5.570730 0.960860 2.744787 3.513061 4.228075 3.512500 3.146009 4.709670 5.231996 5.794084 2.740936 1.774685 0.000000 4.809122 5.141110 4.938888 5.857886 3.549946 3.643480 2.671622 3.416173 4.628932 1.560904 1.801685 2.537409 4.208915 3.652232 2.305621 4.798022 4.267251 4.858415 3.144128 2.287971 0.978424 0.000000 3.827655 4.234977 2.890598 5.009815 3.751079 4.028283 3.149230 3.627787 4.217892 4.783296 2.651258 3.122224 4.720204 4.460471 1.673753 5.671536 4.220423 5.169127 4.227049 4.123822 4.319377 3.684017 0.000000 3.131799 3.572796 2.034202 4.266431 3.399725 3.743672 3.014580 4.033866 3.874306 5.484501 2.937856 3.292062 4.555097 4.501612 2.097076 5.502135 4.089808 5.049131 4.591699 4.609704 4.910038 4.229812 0.967783 0.000000 4.189520 4.851277 3.183415 5.220360 3.990785 4.023656 3.485741 2.884789 5.041046 4.718426 3.153489 3.818594 4.377182 4.004124 2.251162 5.328820 5.078626 6.024603 3.622637 3.675154 4.230818 3.791721 0.977074 1.539985 0.000000 4.959427 5.976256 4.008253 5.634289 4.607682 4.217202 4.360195 1.893346 6.514264 5.124592 4.406258 5.252797 3.860028 3.343443 3.725675 4.711651 6.644756 7.574511 2.826138 3.320426 4.572932 4.499164 2.812350 3.091529 1.856413 0.000000 5.823239 6.835392 4.775501 6.446385 5.554584 5.147475 5.314554 2.545516 7.373499 5.782840 5.288932 6.115663 4.675058 4.140521 4.553153 5.473154 7.489362 8.428274 3.502165 4.034392 5.323863 5.317002 3.464967 3.766488 2.498782 0.962232 0.000000 4.428417 5.570955 3.471453 4.921876 4.243763 3.785530 4.214143 2.286084 6.381347 5.694927 4.594081 5.404110 3.368108 3.084519 3.979608 4.211745 6.654595 7.582950 3.053424 3.689794 5.019581 4.887646 3.087202 3.057658 2.265586 0.994718 1.574714 0.000000 3.643434 4.952893 2.866069 3.710355 3.777619 3.251242 4.149774 3.403654 6.201512 6.644708 5.038727 5.735272 2.844101 3.092838 4.603883 3.572739 6.698875 7.577979 3.829973 4.530676 5.822304 5.602314 3.929292 3.496270 3.410927 2.667506 3.192672 1.686792 0.000000 3.468102 4.844537 3.066452 3.414487 3.320395 2.605214 3.799916 3.195079 6.110703 6.290798 4.854286 5.586022 1.939835 2.337583 4.602366 2.608676 6.606430 7.434410 3.376627 4.095311 5.411628 5.259601 4.274306 3.902357 3.796415 3.039608 3.686975 2.168790 0.973100 0.000000 2.900515 4.148793 2.003191 3.031639 3.361826 3.069694 3.777391 3.936737 5.478659 6.788457 4.720811 5.288826 3.145110 3.529397 4.278087 3.918377 6.048068 6.920395 4.346725 4.902391 5.958941 5.583763 3.599896 2.968489 3.307771 3.105971 3.706549 2.213782 0.968528 1.530538 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7335,-1.1541,-.2868;-2.9525,-.5086,-.0738;-1.079,-1.3569,.9603;-1.8258,-2.3256,-.9868;-.8783,-.1933,-1.1203;-.0183,-.5833,-1.4707;-.7067,.7121,-.6834;3.121,.3983,.051;-3.3627,1.2776,.2653;2.025,3.9001,-.9121;-.5117,2.0427,.1018;-1.4318,2.3644,.2252;1.4263,-1.1481,-1.8507;2.1158,-.4592,-1.5766;-.1953,1.7181,.9895;1.6012,-1.4091,-2.7603;-3.1932,2.2233,.4081;-3.9257,2.7023,.0109;3.0603,.6086,-.8986;2.7125,1.5227,-.9686;1.7483,3.0045,-1.1235;.8778,2.8631,-.6996;.3019,.8013,2.2986;-.2613,.0186,2.2163;1.2139,.4607,2.2146;2.7523,-.445,1.7056;3.4402,-.6668,2.3409;2.3666,-1.3021,1.3799;1.5085,-2.5434,.6263;1.5241,-2.3433,-.3259;.5708,-2.4889,.8626; 0.5212641 0.4028341 0.3188253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99544025813 -1012.99544026 1 1.009874317394e+03 -4.586721157738e+03 1.471341382424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.86% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D+01 1.12D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.65D+00 1.83D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.82D-02 1.80D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.56D-04 1.16D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.36D-07 3.67D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.07D-10 1.02D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.50D-13 2.63D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.44D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.905 -1.465 95.674 0.880 1.088 86.381 111.979 -0.765 112.070 1.565 2.009 105.765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9955.200S Fri Sep 30 00:29:33 2022 -24.66079 -24.65829 -24.64612 -19.18583 -19.16077 -19.15252 -19.15062 -19.14998 -19.14063 -19.13819 -19.13499 -19.12930 -6.87861 -1.21462 -1.17315 -1.16806 -1.08550 -1.05097 -1.04812 -1.04258 -1.03627 -1.02953 -1.02543 -1.01770 -1.01204 -0.60999 -0.60327 -0.57765 -0.57467 -0.56819 -0.56265 -0.55737 -0.55229 -0.54696 -0.54423 -0.53414 -0.51623 -0.50656 -0.46858 -0.45632 -0.44094 -0.43722 -0.43331 -0.42184 -0.41708 -0.41090 -0.40956 -0.40545 -0.39834 -0.39015 -0.38591 -0.37965 -0.37578 -0.36236 -0.35615 -0.34906 -0.34374 -0.33653 -0.33529 -0.33114 -0.32986 -0.01865 0.00373 0.01429 0.02021 0.03714 0.05111 0.06282 0.06655 0.08086 0.08615 0.09217 0.09993 0.11001 0.11446 0.11901 0.13126 0.13343 0.14017 0.15066 0.15240 0.15583 0.15890 0.16149 0.16459 0.17873 0.18252 0.18421 0.18642 0.19997 0.20575 0.21086 0.21432 0.21913 0.22401 0.22764 0.23173 0.24094 0.24204 0.24332 0.24959 0.25401 0.25864 0.26282 0.26610 0.27228 0.27412 0.27842 0.28302 0.28757 0.28972 0.29791 0.30312 0.31011 0.31141 0.32483 0.33299 0.33945 0.34329 0.34813 0.35580 0.36890 0.37424 0.38819 0.41068 0.42319 0.42912 0.43961 0.44931 0.45756 0.47214 0.47838 0.48843 0.49369 0.51018 0.51165 0.51591 0.52518 0.53371 0.54118 0.55639 0.56432 0.57269 0.57331 0.57981 0.59162 0.60077 0.60869 0.61753 0.62821 0.63415 0.65268 0.66774 0.67186 0.67360 0.69576 0.77653 0.90885 0.91979 0.93386 0.94759 0.95400 0.97269 0.98031 0.98745 0.99628 1.00278 1.00780 1.01547 1.02456 1.02866 1.03696 1.04108 1.04413 1.05221 1.05508 1.06791 1.07232 1.08337 1.09036 1.10300 1.10834 1.11395 1.13650 1.16986 1.19042 1.21140 1.25178 1.25560 1.26245 1.26960 1.28414 1.28943 1.29556 1.30813 1.31473 1.32870 1.33700 1.33806 1.35269 1.35737 1.36371 1.37747 1.38658 1.39252 1.39707 1.40664 1.41215 1.42516 1.43110 1.43507 1.44781 1.45392 1.47248 1.48164 1.48289 1.49406 1.50232 1.51376 1.52774 1.53591 1.55997 1.56219 1.57246 1.58908 1.59663 1.61462 1.63054 1.64628 1.68477 1.70378 1.70784 1.72322 1.74033 1.74907 1.75361 1.76077 1.77508 1.80147 1.80928 1.85534 1.87611 1.94597 1.98974 2.00807 2.01479 2.02332 2.03931 2.05970 2.11495 2.12947 2.15987 2.20334 2.21761 2.23702 2.24985 2.26720 2.27210 2.29080 2.31918 2.34239 2.34914 2.36213 2.37654 2.39213 2.40205 2.43956 2.45453 2.48925 2.52001 2.53963 2.62241 2.62923 2.64242 2.66147 2.67768 2.68857 2.71110 2.75380 2.76253 2.80288 2.81276 2.83096 2.88761 2.90883 3.04980 3.07190 3.08076 3.09538 3.10087 3.11606 3.11745 3.11907 3.13438 3.13584 3.15100 3.16775 3.17600 3.17874 3.19568 3.20840 3.22926 3.25801 3.27868 3.28884 3.29605 3.30913 3.31186 3.32590 3.33930 3.34329 3.43031 3.64320 3.65403 3.66848 3.69432 3.70548 3.71444 3.73332 3.75928 3.77171 3.78601 3.80061 3.80408 3.81063 3.83258 3.83893 3.86552 3.87727 3.88653 3.89022 3.89746 3.90472 3.91277 3.92116 3.93338 3.93756 3.95924 3.98087 4.07637 4.24541 4.26574 4.39345 4.63463 4.65838 4.95181 4.95717 4.99296 5.00758 5.01336 5.01745 5.03210 5.06008 5.11475 5.33824 5.36161 5.38132 5.39516 5.40556 5.41505 5.45068 5.47815 5.49956 5.62659 5.63011 5.63815 5.64483 5.65623 5.66936 5.68334 5.71326 5.74191 6.31316 6.32665 6.35903 6.39786 6.43705 6.44390 6.49373 6.61870 6.66057 14.54754 49.85669 49.86198 49.89492 49.89975 49.91238 49.91722 49.93259 49.94587 49.96230 66.82800 66.84185 66.84954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.884854 -0.368494 -0.430925 -0.303051 -0.814495 0.519814 0.520526 0.337935 0.302378 0.287399 -0.877018 0.433256 -0.809280 0.432564 0.425538 0.320232 -0.608616 0.291336 -0.673675 0.397548 -0.671706 0.369644 -0.581108 0.256761 0.367038 -0.751459 0.309376 0.399831 -0.566053 0.317563 0.282285 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.884854 -0.368494 -0.430925 -0.303051 0.225846 -0.018224 -0.056483 -0.014901 0.061808 -0.014663 0.042691 -0.042253 0.033795 -0.00000 7.72654900e-01 1.30254255e+00 -2.49836665e-01 9.79050254e+01 -1.46509277e+00 9.56742171e+01 8.80392818e-01 1.08808241e+00 8.63806446e+01 -0.7253 -0.0010 -0.0009 0.0004 1.8582 4.8857 36.0350 42.2850 50.3847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0133 42.2809 50.3828 60.1099 67.3490 72.7434 78.2350 85.2086 92.6330 111.3510 123.1406 140.4208 159.9066 165.4823 173.1336 186.4711 189.4709 209.9904 216.5712 226.5928 245.2807 254.6782 285.6686 291.6608 313.8331 331.7393 341.7584 349.8462 368.7586 377.7248 396.8174 417.7372 435.0469 456.6508 486.0964 500.8525 505.0406 511.9313 526.4210 556.9166 565.4849 572.7222 598.9269 659.5340 712.3852 724.5874 734.5204 759.6961 808.6068 846.0003 891.8572 911.2406 1000.7026 1005.6345 1024.1223 1039.6540 1115.2981 1155.3534 1205.5205 1320.9833 1628.8106 1630.7294 1642.9528 1648.0686 1684.8949 1689.4882 1695.0064 1711.7218 1758.3074 2749.9903 2892.9659 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9954403 2.454E-9 1.117E-5 0.2428564 0.2675838 -1012.7278564 -1012.7269122 -1012.8059667 6.0935174,-4.4811629,-1.6123545,-2.233583,-6.0269318,-1.9486191 C01 [X(B1F3H18O9)] 0.7139852 1.2533146 0.5248415 1.8228924 0.0373288 -0.0928935 -0.0281969 1.9735719 0.1507647 -0.1141781 0.0856174 1.9014711 -0.663148 -0.0574626 0.3442027 -0.0564666 -0.5471381 0.008582 0.3537453 -0.0049432 -1.0061096 -0.9559249 0.2543033 0.0346735 0.2512666 -0.7069914 -0.0091334 -0.0036605 0.004268 -0.5615256 -0.4680897 -0.0999714 0.044846 -0.0865302 -1.0275721 0.1289318 0.0562897 0.182514 -0.536354 -0.6826868 -0.2470301 -0.0085909 -0.2331571 -1.0580143 0.0091031 0.0209227 -0.0502918 -1.1832947 0.3545894 -0.0430799 -0.2677652 -0.0296079 0.2386325 -0.0106731 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1107,-1.7986,-.9654;.8078,-1.8124,-2.1745;-1.1117,-1.0891,-1.1299;-.1104,-3.0347,-.423;.9825,-1.0177,.0243;.6698,-1.0457,.9814;1.1891,-.0589,-.2548;-.8896,1.8918,2.4214;1.8449,-.514,-3.0184;2.3708,3.5856,1.4768;1.4147,1.3847,-.7935;1.8625,1.2328,-1.6548;.0576,-.9334,2.452;.0543,.0435,2.7179;.4848,1.6805,-.9971;.4578,-1.4418,3.1645;2.2804,.3462,-3.1363;3.1186,.1779,-3.5753;-.0808,1.6074,2.8849;.6674,2.0985,2.4842;2.0526,2.6812,1.5402;1.9841,2.3341,.628;-1.173,1.8001,-1.1941;-1.4062,.8974,-1.4537;-1.6569,1.951,-.3588;-2.4284,1.795,1.3225;-3.2529,2.2398,1.5421;-2.6043,.8166,1.3584;-2.5573,-.8693,1.3352;-1.7805,-1.1252,1.8625;-2.3491,-1.1827,.4427; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1107,-1.7986,-.9654;.8078,-1.8124,-2.1745;-1.1117,-1.0891,-1.1299;-.1104,-3.0347,-.423;.9825,-1.0177,.0243;.6698,-1.0457,.9814;1.1891,-.0589,-.2548;-.8896,1.8918,2.4214;1.8449,-.514,-3.0184;2.3708,3.5856,1.4768;1.4147,1.3847,-.7935;1.8625,1.2328,-1.6548;.0576,-.9334,2.452;.0543,.0435,2.7179;.4848,1.6805,-.9971;.4578,-1.4418,3.1645;2.2804,.3462,-3.1363;3.1186,.1779,-3.5753;-.0808,1.6074,2.8849;.6674,2.0985,2.4842;2.0526,2.6812,1.5402;1.9841,2.3341,.628;-1.173,1.8001,-1.1941;-1.4062,.8974,-1.4537;-1.6569,1.951,-.3588;-2.4284,1.795,1.3225;-3.2529,2.2398,1.5421;-2.6043,.8166,1.3584;-2.5573,-.8693,1.3352;-1.7805,-1.1252,1.8625;-2.3491,-1.1827,.4427; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.5440727204 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0340550580 0.000000 1.395706 0.000000 1.422971 2.301980 0.000000 1.367807 2.324825 2.299405 0.000000 1.532775 2.344543 2.392304 2.337227 0.000000 2.160922 3.250620 2.762848 2.556773 1.007230 0.000000 2.166710 2.627829 2.668567 3.251515 1.019786 1.664822 0.000000 5.107903 6.142081 4.641889 5.741742 4.209059 3.624135 3.910083 0.000000 2.978613 1.863730 3.555120 4.112529 3.202410 4.202559 2.876529 6.546534 0.000000 6.329489 6.701784 6.385617 7.320763 5.022719 4.958579 4.204432 3.793589 6.106603 0.000000 3.444355 3.535133 3.551918 4.689787 2.574349 3.100300 1.557253 3.987852 2.956403 3.303397 0.000000 3.568406 3.264346 3.809622 4.860139 2.942539 3.682824 2.020326 4.962251 2.216120 3.949798 0.982528 0.000000 3.525691 4.768692 3.771155 3.565014 2.599312 1.596968 3.061414 2.979866 5.770252 5.169444 4.212944 4.981557 0.000000 4.118713 5.286611 4.177106 4.400862 3.040288 2.140293 3.183658 2.096425 6.035101 4.410543 3.997478 4.878995 1.012429 0.000000 3.499300 3.700113 3.199609 4.787104 2.927669 3.373529 2.018036 3.690601 3.278862 3.647847 0.996803 1.590872 4.348748 4.082511 0.000000 4.159765 5.363241 4.585738 3.966066 3.211810 2.228842 3.760177 3.671573 6.404098 5.637634 4.956873 5.687870 0.962406 1.602618 5.202736 0.000000 3.744389 2.784451 4.194362 4.950580 3.678902 4.635363 3.107720 6.582296 0.971357 5.637666 2.704945 1.776441 6.148811 6.270523 3.095233 6.798435 0.000000 4.445859 3.356113 5.047946 5.539354 4.353149 5.315754 3.847693 7.413828 1.552860 6.139738 3.478267 2.525727 6.850843 7.000958 3.980170 7.424847 0.961090 0.000000 5.144193 6.171097 4.944949 5.700149 4.025525 3.350490 3.774544 0.974552 6.561820 3.450527 3.977037 4.952304 2.581118 1.578598 3.923706 3.109052 6.589463 7.349458 0.000000 5.234294 6.084331 5.136953 5.950339 3.982648 3.484924 3.525492 1.571909 6.204083 2.475413 3.436790 4.394198 3.092811 2.157246 3.511120 3.611231 6.104343 6.812907 0.980593 0.000000 5.487952 5.961617 5.599794 6.418993 4.138208 4.014194 3.387561 3.171186 5.570730 0.960860 2.744787 3.513061 4.228075 3.512500 3.146009 4.709670 5.231996 5.794084 2.740936 1.774685 0.000000 4.809122 5.141110 4.938888 5.857886 3.549946 3.643480 2.671622 3.416173 4.628932 1.560904 1.801685 2.537409 4.208915 3.652232 2.305621 4.798022 4.267251 4.858415 3.144128 2.287971 0.978424 0.000000 3.827655 4.234977 2.890598 5.009815 3.751079 4.028283 3.149230 3.627787 4.217892 4.783296 2.651258 3.122224 4.720204 4.460471 1.673753 5.671536 4.220423 5.169127 4.227049 4.123822 4.319377 3.684017 0.000000 3.131799 3.572796 2.034202 4.266431 3.399725 3.743672 3.014580 4.033866 3.874306 5.484501 2.937856 3.292062 4.555097 4.501612 2.097076 5.502135 4.089808 5.049131 4.591699 4.609704 4.910038 4.229812 0.967783 0.000000 4.189520 4.851277 3.183415 5.220360 3.990785 4.023656 3.485741 2.884789 5.041046 4.718426 3.153489 3.818594 4.377182 4.004124 2.251162 5.328820 5.078626 6.024603 3.622637 3.675154 4.230818 3.791721 0.977074 1.539985 0.000000 4.959427 5.976256 4.008253 5.634289 4.607682 4.217202 4.360195 1.893346 6.514264 5.124592 4.406258 5.252797 3.860028 3.343443 3.725675 4.711651 6.644756 7.574511 2.826138 3.320426 4.572932 4.499164 2.812350 3.091529 1.856413 0.000000 5.823239 6.835392 4.775501 6.446385 5.554584 5.147475 5.314554 2.545516 7.373499 5.782840 5.288932 6.115663 4.675058 4.140521 4.553153 5.473154 7.489362 8.428274 3.502165 4.034392 5.323863 5.317002 3.464967 3.766488 2.498782 0.962232 0.000000 4.428417 5.570955 3.471453 4.921876 4.243763 3.785530 4.214143 2.286084 6.381347 5.694927 4.594081 5.404110 3.368108 3.084519 3.979608 4.211745 6.654595 7.582950 3.053424 3.689794 5.019581 4.887646 3.087202 3.057658 2.265586 0.994718 1.574714 0.000000 3.643434 4.952893 2.866069 3.710355 3.777619 3.251242 4.149774 3.403654 6.201512 6.644708 5.038727 5.735272 2.844101 3.092838 4.603883 3.572739 6.698875 7.577979 3.829973 4.530676 5.822304 5.602314 3.929292 3.496270 3.410927 2.667506 3.192672 1.686792 0.000000 3.468102 4.844537 3.066452 3.414487 3.320395 2.605214 3.799916 3.195079 6.110703 6.290798 4.854286 5.586022 1.939835 2.337583 4.602366 2.608676 6.606430 7.434410 3.376627 4.095311 5.411628 5.259601 4.274306 3.902357 3.796415 3.039608 3.686975 2.168790 0.973100 0.000000 2.900515 4.148793 2.003191 3.031639 3.361826 3.069694 3.777391 3.936737 5.478659 6.788457 4.720811 5.288826 3.145110 3.529397 4.278087 3.918377 6.048068 6.920395 4.346725 4.902391 5.958941 5.583763 3.599896 2.968489 3.307771 3.105971 3.706549 2.213782 0.968528 1.530538 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7335,-1.1541,-.2868;-2.9525,-.5086,-.0738;-1.079,-1.3569,.9603;-1.8258,-2.3256,-.9868;-.8783,-.1933,-1.1203;-.0183,-.5833,-1.4707;-.7067,.7121,-.6834;3.121,.3983,.051;-3.3627,1.2776,.2653;2.025,3.9001,-.9121;-.5117,2.0427,.1018;-1.4318,2.3644,.2252;1.4263,-1.1481,-1.8507;2.1158,-.4592,-1.5766;-.1953,1.7181,.9895;1.6012,-1.4091,-2.7603;-3.1932,2.2233,.4081;-3.9257,2.7023,.0109;3.0603,.6086,-.8986;2.7125,1.5227,-.9686;1.7483,3.0045,-1.1235;.8778,2.8631,-.6996;.3019,.8013,2.2986;-.2613,.0186,2.2163;1.2139,.4607,2.2146;2.7523,-.445,1.7056;3.4402,-.6668,2.3409;2.3666,-1.3021,1.3799;1.5085,-2.5434,.6263;1.5241,-2.3433,-.3259;.5708,-2.4889,.8626; 0.5212641 0.4028341 0.3188253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99544025814 -1012.99544026 1 1.009874325325e+03 -4.586721160648e+03 1.471341377403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT100.900S Fri Sep 30 00:29:46 2022 -24.66079 -24.65829 -24.64612 -19.18583 -19.16077 -19.15252 -19.15062 -19.14998 -19.14063 -19.13819 -19.13500 -19.12930 -6.87861 -1.21462 -1.17315 -1.16806 -1.08550 -1.05097 -1.04812 -1.04258 -1.03627 -1.02953 -1.02543 -1.01770 -1.01204 -0.60999 -0.60327 -0.57765 -0.57467 -0.56819 -0.56265 -0.55737 -0.55229 -0.54696 -0.54423 -0.53414 -0.51623 -0.50656 -0.46858 -0.45632 -0.44094 -0.43722 -0.43331 -0.42184 -0.41708 -0.41090 -0.40956 -0.40545 -0.39834 -0.39015 -0.38591 -0.37965 -0.37578 -0.36236 -0.35615 -0.34906 -0.34374 -0.33653 -0.33529 -0.33114 -0.32986 -0.01865 0.00373 0.01429 0.02021 0.03714 0.05111 0.06282 0.06655 0.08086 0.08615 0.09217 0.09993 0.11001 0.11446 0.11901 0.13126 0.13343 0.14017 0.15066 0.15240 0.15583 0.15890 0.16149 0.16459 0.17873 0.18252 0.18421 0.18642 0.19997 0.20575 0.21086 0.21432 0.21913 0.22401 0.22764 0.23173 0.24094 0.24204 0.24332 0.24959 0.25401 0.25864 0.26282 0.26610 0.27228 0.27412 0.27842 0.28302 0.28757 0.28972 0.29791 0.30312 0.31011 0.31141 0.32483 0.33299 0.33945 0.34329 0.34813 0.35580 0.36890 0.37424 0.38819 0.41068 0.42319 0.42912 0.43961 0.44931 0.45756 0.47214 0.47838 0.48843 0.49369 0.51018 0.51165 0.51591 0.52518 0.53371 0.54118 0.55639 0.56432 0.57269 0.57331 0.57981 0.59162 0.60077 0.60869 0.61753 0.62821 0.63415 0.65268 0.66774 0.67186 0.67360 0.69576 0.77653 0.90885 0.91979 0.93386 0.94759 0.95400 0.97269 0.98031 0.98745 0.99628 1.00278 1.00780 1.01547 1.02456 1.02866 1.03696 1.04108 1.04413 1.05221 1.05508 1.06791 1.07232 1.08337 1.09036 1.10300 1.10834 1.11395 1.13650 1.16986 1.19042 1.21140 1.25178 1.25560 1.26245 1.26960 1.28414 1.28943 1.29556 1.30813 1.31473 1.32870 1.33700 1.33806 1.35269 1.35737 1.36371 1.37747 1.38658 1.39252 1.39707 1.40664 1.41215 1.42516 1.43110 1.43507 1.44781 1.45392 1.47248 1.48164 1.48289 1.49406 1.50232 1.51376 1.52774 1.53591 1.55997 1.56219 1.57246 1.58908 1.59663 1.61462 1.63054 1.64628 1.68477 1.70378 1.70784 1.72322 1.74033 1.74907 1.75361 1.76077 1.77508 1.80147 1.80928 1.85534 1.87611 1.94597 1.98974 2.00807 2.01479 2.02332 2.03931 2.05970 2.11495 2.12947 2.15987 2.20334 2.21761 2.23702 2.24985 2.26720 2.27210 2.29080 2.31918 2.34239 2.34914 2.36213 2.37654 2.39213 2.40205 2.43956 2.45453 2.48925 2.52001 2.53963 2.62241 2.62923 2.64242 2.66147 2.67768 2.68857 2.71110 2.75380 2.76253 2.80288 2.81276 2.83096 2.88761 2.90883 3.04980 3.07190 3.08076 3.09538 3.10087 3.11606 3.11745 3.11907 3.13438 3.13584 3.15100 3.16775 3.17600 3.17874 3.19568 3.20840 3.22926 3.25801 3.27868 3.28884 3.29605 3.30913 3.31186 3.32590 3.33930 3.34329 3.43031 3.64320 3.65403 3.66848 3.69432 3.70548 3.71444 3.73332 3.75928 3.77171 3.78601 3.80061 3.80408 3.81063 3.83258 3.83893 3.86552 3.87727 3.88653 3.89022 3.89746 3.90472 3.91277 3.92116 3.93338 3.93756 3.95924 3.98087 4.07637 4.24541 4.26574 4.39345 4.63463 4.65838 4.95181 4.95717 4.99296 5.00758 5.01336 5.01745 5.03210 5.06008 5.11475 5.33824 5.36161 5.38132 5.39516 5.40556 5.41505 5.45068 5.47815 5.49956 5.62659 5.63011 5.63815 5.64483 5.65623 5.66936 5.68334 5.71326 5.74191 6.31316 6.32665 6.35903 6.39786 6.43705 6.44390 6.49373 6.61870 6.66057 14.54754 49.85669 49.86198 49.89492 49.89975 49.91238 49.91722 49.93259 49.94587 49.96230 66.82800 66.84185 66.84954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.884854 -0.368494 -0.430924 -0.303051 -0.814495 0.519814 0.520526 0.337935 0.302378 0.287399 -0.877018 0.433256 -0.809279 0.432564 0.425538 0.320232 -0.608616 0.291336 -0.673675 0.397548 -0.671706 0.369644 -0.581108 0.256761 0.367038 -0.751459 0.309376 0.399831 -0.566053 0.317563 0.282286 -0.00000 1.9639 3.3107 -0.6350 3.9014 -75.9879 -78.4744 -79.2053 -9.7989 5.8199 -1.7257 1.9013 -0.5852 -1.3161 -9.7989 5.8199 -1.7257 -33.1283 79.5186 -19.2695 4.4680 40.0499 24.6423 27.4544 -33.2636 -9.7632 17.2642 -1841.8702 -1296.2228 -716.6841 -183.3943 166.0249 66.6682 -23.2696 15.6408 12.7526 -483.3440 -413.2550 -393.4112 -35.3211 -11.9390 -41.3591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-116 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9954403 RMSD=2.543e-09 Dipole=0.7139854,1.2533148,0.5248415 Quadrupole=6.0935161,-4.4811633,-1.6123529,-2.2335824,-6.0269316,-1.9486171 PG=C01 [X(B1F3H18O9)] 0 0.1107263752 -1.7986309725 -0.965427935 0 0.8078168451 -1.8124315696 -2.1745054877 0 -1.1117461999 -1.0891485282 -1.1298751245 0 -0.1104454655 -3.034650966 -0.4229957289 0 0.9824998187 -1.0177181675 0.0243117712 0 0.6698415693 -1.0456873964 0.9813772932 0 1.1891479976 -0.058894537 -0.2548237786 0 -0.8896047817 1.891773354 2.4214476547 0 1.844879481 -0.5140281609 -3.018388417 0 2.3707531581 3.5856117298 1.4768323701 0 1.4147208652 1.3847036865 -0.7935065692 0 1.8625258572 1.2327951693 -1.6547587538 0 0.0575718311 -0.933385357 2.4520302799 0 0.0543009027 0.0434946432 2.7179385159 0 0.4848441289 1.6804682694 -0.997145465 0 0.4577589495 -1.4418437263 3.1644526727 0 2.2804128327 0.3461685189 -3.1363142758 0 3.1186477771 0.17786132 -3.5753231668 0 -0.0808292722 1.6074129937 2.8848830662 0 0.6673808513 2.0985411171 2.4842128532 0 2.0526164509 2.6811637017 1.5401894336 0 1.9840732816 2.3340825497 0.6279665336 0 -1.1729718218 1.8000875032 -1.1940927559 0 -1.4062273729 0.8974122922 -1.4536553088 0 -1.6568990672 1.950979773 -0.358797133 0 -2.4283518078 1.795019629 1.3225140311 0 -3.2529150944 2.2397518718 1.5420586673 0 -2.6042789849 0.8166391272 1.3583579927 0 -2.5572782475 -0.8693384262 1.3351752656 0 -1.7805389979 -1.1252425321 1.8625390666 0 -2.3491101487 -1.1826783379 0.4426891656 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1107,-1.7986,-.9654;.8078,-1.8124,-2.1745;-1.1117,-1.0891,-1.1299;-.1104,-3.0347,-.423;.9825,-1.0177,.0243;.6698,-1.0457,.9814;1.1891,-.0589,-.2548;-.8896,1.8918,2.4214;1.8449,-.514,-3.0184;2.3708,3.5856,1.4768;1.4147,1.3847,-.7935;1.8625,1.2328,-1.6548;.0576,-.9334,2.452;.0543,.0435,2.7179;.4848,1.6805,-.9971;.4578,-1.4418,3.1645;2.2804,.3462,-3.1363;3.1186,.1779,-3.5753;-.0808,1.6074,2.8849;.6674,2.0985,2.4842;2.0526,2.6812,1.5402;1.9841,2.3341,.628;-1.173,1.8001,-1.1941;-1.4062,.8974,-1.4537;-1.6569,1.951,-.3588;-2.4284,1.795,1.3225;-3.2529,2.2398,1.5421;-2.6043,.8166,1.3584;-2.5573,-.8693,1.3352;-1.7805,-1.1252,1.8625;-2.3491,-1.1827,.4427; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.5440727204 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0340550580 0.000000 1.395706 0.000000 1.422971 2.301980 0.000000 1.367807 2.324825 2.299405 0.000000 1.532775 2.344543 2.392304 2.337227 0.000000 2.160922 3.250620 2.762848 2.556773 1.007230 0.000000 2.166710 2.627829 2.668567 3.251515 1.019786 1.664822 0.000000 5.107903 6.142081 4.641889 5.741742 4.209059 3.624135 3.910083 0.000000 2.978613 1.863730 3.555120 4.112529 3.202410 4.202559 2.876529 6.546534 0.000000 6.329489 6.701784 6.385617 7.320763 5.022719 4.958579 4.204432 3.793589 6.106603 0.000000 3.444355 3.535133 3.551918 4.689787 2.574349 3.100300 1.557253 3.987852 2.956403 3.303397 0.000000 3.568406 3.264346 3.809622 4.860139 2.942539 3.682824 2.020326 4.962251 2.216120 3.949798 0.982528 0.000000 3.525691 4.768692 3.771155 3.565014 2.599312 1.596968 3.061414 2.979866 5.770252 5.169444 4.212944 4.981557 0.000000 4.118713 5.286611 4.177106 4.400862 3.040288 2.140293 3.183658 2.096425 6.035101 4.410543 3.997478 4.878995 1.012429 0.000000 3.499300 3.700113 3.199609 4.787104 2.927669 3.373529 2.018036 3.690601 3.278862 3.647847 0.996803 1.590872 4.348748 4.082511 0.000000 4.159765 5.363241 4.585738 3.966066 3.211810 2.228842 3.760177 3.671573 6.404098 5.637634 4.956873 5.687870 0.962406 1.602618 5.202736 0.000000 3.744389 2.784451 4.194362 4.950580 3.678902 4.635363 3.107720 6.582296 0.971357 5.637666 2.704945 1.776441 6.148811 6.270523 3.095233 6.798435 0.000000 4.445859 3.356113 5.047946 5.539354 4.353149 5.315754 3.847693 7.413828 1.552860 6.139738 3.478267 2.525727 6.850843 7.000958 3.980170 7.424847 0.961090 0.000000 5.144193 6.171097 4.944949 5.700149 4.025525 3.350490 3.774544 0.974552 6.561820 3.450527 3.977037 4.952304 2.581118 1.578598 3.923706 3.109052 6.589463 7.349458 0.000000 5.234294 6.084331 5.136953 5.950339 3.982648 3.484924 3.525492 1.571909 6.204083 2.475413 3.436790 4.394198 3.092811 2.157246 3.511120 3.611231 6.104343 6.812907 0.980593 0.000000 5.487952 5.961617 5.599794 6.418993 4.138208 4.014194 3.387561 3.171186 5.570730 0.960860 2.744787 3.513061 4.228075 3.512500 3.146009 4.709670 5.231996 5.794084 2.740936 1.774685 0.000000 4.809122 5.141110 4.938888 5.857886 3.549946 3.643480 2.671622 3.416173 4.628932 1.560904 1.801685 2.537409 4.208915 3.652232 2.305621 4.798022 4.267251 4.858415 3.144128 2.287971 0.978424 0.000000 3.827655 4.234977 2.890598 5.009815 3.751079 4.028283 3.149230 3.627787 4.217892 4.783296 2.651258 3.122224 4.720204 4.460471 1.673753 5.671536 4.220423 5.169127 4.227049 4.123822 4.319377 3.684017 0.000000 3.131799 3.572796 2.034202 4.266431 3.399725 3.743672 3.014580 4.033866 3.874306 5.484501 2.937856 3.292062 4.555097 4.501612 2.097076 5.502135 4.089808 5.049131 4.591699 4.609704 4.910038 4.229812 0.967783 0.000000 4.189520 4.851277 3.183415 5.220360 3.990785 4.023656 3.485741 2.884789 5.041046 4.718426 3.153489 3.818594 4.377182 4.004124 2.251162 5.328820 5.078626 6.024603 3.622637 3.675154 4.230818 3.791721 0.977074 1.539985 0.000000 4.959427 5.976256 4.008253 5.634289 4.607682 4.217202 4.360195 1.893346 6.514264 5.124592 4.406258 5.252797 3.860028 3.343443 3.725675 4.711651 6.644756 7.574511 2.826138 3.320426 4.572932 4.499164 2.812350 3.091529 1.856413 0.000000 5.823239 6.835392 4.775501 6.446385 5.554584 5.147475 5.314554 2.545516 7.373499 5.782840 5.288932 6.115663 4.675058 4.140521 4.553153 5.473154 7.489362 8.428274 3.502165 4.034392 5.323863 5.317002 3.464967 3.766488 2.498782 0.962232 0.000000 4.428417 5.570955 3.471453 4.921876 4.243763 3.785530 4.214143 2.286084 6.381347 5.694927 4.594081 5.404110 3.368108 3.084519 3.979608 4.211745 6.654595 7.582950 3.053424 3.689794 5.019581 4.887646 3.087202 3.057658 2.265586 0.994718 1.574714 0.000000 3.643434 4.952893 2.866069 3.710355 3.777619 3.251242 4.149774 3.403654 6.201512 6.644708 5.038727 5.735272 2.844101 3.092838 4.603883 3.572739 6.698875 7.577979 3.829973 4.530676 5.822304 5.602314 3.929292 3.496270 3.410927 2.667506 3.192672 1.686792 0.000000 3.468102 4.844537 3.066452 3.414487 3.320395 2.605214 3.799916 3.195079 6.110703 6.290798 4.854286 5.586022 1.939835 2.337583 4.602366 2.608676 6.606430 7.434410 3.376627 4.095311 5.411628 5.259601 4.274306 3.902357 3.796415 3.039608 3.686975 2.168790 0.973100 0.000000 2.900515 4.148793 2.003191 3.031639 3.361826 3.069694 3.777391 3.936737 5.478659 6.788457 4.720811 5.288826 3.145110 3.529397 4.278087 3.918377 6.048068 6.920395 4.346725 4.902391 5.958941 5.583763 3.599896 2.968489 3.307771 3.105971 3.706549 2.213782 0.968528 1.530538 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7335,-1.1541,-.2868;-2.9525,-.5086,-.0738;-1.079,-1.3569,.9603;-1.8258,-2.3256,-.9868;-.8783,-.1933,-1.1203;-.0183,-.5833,-1.4707;-.7067,.7121,-.6834;3.121,.3983,.051;-3.3627,1.2776,.2653;2.025,3.9001,-.9121;-.5117,2.0427,.1018;-1.4318,2.3644,.2252;1.4263,-1.1481,-1.8507;2.1158,-.4592,-1.5766;-.1953,1.7181,.9895;1.6012,-1.4091,-2.7603;-3.1932,2.2233,.4081;-3.9257,2.7023,.0109;3.0603,.6086,-.8986;2.7125,1.5227,-.9686;1.7483,3.0045,-1.1235;.8778,2.8631,-.6996;.3019,.8013,2.2986;-.2613,.0186,2.2163;1.2139,.4607,2.2146;2.7523,-.445,1.7056;3.4402,-.6668,2.3409;2.3666,-1.3021,1.3799;1.5085,-2.5434,.6263;1.5241,-2.3433,-.3259;.5708,-2.4889,.8626; 0.5212641 0.4028341 0.3188253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99544025814 -1012.99544026 1 1.009874325325e+03 -4.586721160648e+03 1.471341377403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6716 161.61 0.0436 0.000 61 62 0.68571 -1012.71351271 2 Singlet-A 7.7048 160.92 0.0279 0.000 60 62 0.68332 60 64 -0.11140 3 Singlet-A 7.8032 158.89 0.0716 0.000 58 65 -0.14748 59 62 0.66435 4 Singlet-A 7.8263 158.42 0.0095 0.000 58 62 0.66389 58 65 0.10225 59 65 -0.15428 5 Singlet-A 7.9868 155.24 0.0466 0.000 57 62 0.55770 57 63 0.39068 6 Singlet-A 8.0934 153.19 0.0569 0.000 56 62 0.64438 56 63 -0.15090 56 64 -0.20504 7 Singlet-A 8.3030 149.33 0.0309 0.000 54 62 0.23657 54 63 -0.10983 55 62 0.56021 57 62 -0.16987 57 63 0.16742 60 63 -0.12617 8 Singlet-A 8.3981 147.63 0.0409 0.000 54 62 0.51734 54 63 -0.11764 54 64 0.13318 55 62 -0.15433 55 63 -0.10550 57 62 0.10117 60 63 0.20951 60 64 0.12899 61 63 -0.19556 61 64 0.14866 9 Singlet-A 8.4866 146.09 0.0147 0.000 54 62 -0.19025 55 62 0.20509 60 63 0.57790 61 63 -0.21490 61 64 -0.10211 10 Singlet-A 8.4942 145.96 0.0077 0.000 54 62 0.14652 58 62 -0.13984 58 63 0.10724 58 65 0.20600 59 62 0.14937 59 63 -0.15817 59 65 -0.24097 60 63 0.17593 61 63 0.39778 61 64 -0.13588 61 65 0.21886 11 Singlet-A 8.5422 145.14 0.0246 0.000 54 62 0.10481 58 62 0.10646 58 63 -0.20427 58 65 -0.25741 59 63 0.18820 59 65 0.24995 60 63 0.15109 61 63 0.37693 61 64 -0.20033 12 Singlet-A 8.5899 144.34 0.0045 0.000 55 62 -0.20019 57 62 -0.29470 57 63 0.34917 60 64 0.14597 61 63 0.18168 61 64 0.35727 13 Singlet-A 8.5919 144.30 0.0051 0.000 54 62 -0.14153 55 62 0.19447 57 62 0.23224 57 63 -0.28893 59 63 0.10103 61 63 0.16824 61 64 0.46282 14 Singlet-A 8.6796 142.85 0.0045 0.000 58 63 0.36805 58 65 0.13293 59 62 0.13627 59 63 0.53751 15 Singlet-A 8.6925 142.63 0.0088 0.000 58 64 0.12940 59 63 0.10977 59 64 0.19112 60 62 0.11436 60 63 -0.10695 60 64 0.58769 60 65 0.13774 61 64 -0.14048 16 Singlet-A 8.7349 141.94 0.0075 0.000 57 63 -0.16966 58 63 0.45181 59 63 -0.28702 59 65 0.15560 61 63 0.11116 61 65 -0.29615 17 Singlet-A 8.7594 141.54 0.0086 0.000 58 64 0.41337 59 64 0.48187 59 65 0.12343 60 64 -0.18569 18 Singlet-A 8.8279 140.45 0.0062 0.000 53 62 -0.16914 58 63 0.22499 58 65 -0.19996 59 65 0.12556 61 63 -0.10727 61 65 0.53558 19 Singlet-A 8.8743 139.71 0.0090 0.000 53 62 0.11852 56 62 0.21904 56 63 0.28725 56 64 0.36341 56 65 0.10976 56 66 -0.15621 58 65 -0.13276 60 65 0.34949 61 65 0.12157 20 Singlet-A 8.8800 139.62 0.0183 0.000 53 62 0.19151 56 62 -0.14807 56 63 -0.24262 56 64 -0.23779 56 66 0.12442 58 65 -0.11531 60 64 -0.14637 60 65 0.48831 PT7191.600S Fri Sep 30 00:44:45 2022 -24.66079 -24.65829 -24.64612 -19.18583 -19.16077 -19.15252 -19.15062 -19.14998 -19.14063 -19.13819 -19.13500 -19.12930 -6.87861 -1.21462 -1.17315 -1.16806 -1.08550 -1.05097 -1.04812 -1.04258 -1.03627 -1.02953 -1.02543 -1.01770 -1.01204 -0.60999 -0.60327 -0.57765 -0.57467 -0.56819 -0.56265 -0.55737 -0.55229 -0.54696 -0.54423 -0.53414 -0.51623 -0.50656 -0.46858 -0.45632 -0.44094 -0.43722 -0.43331 -0.42184 -0.41708 -0.41090 -0.40956 -0.40545 -0.39834 -0.39015 -0.38591 -0.37965 -0.37578 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1.07232 1.08337 1.09036 1.10300 1.10834 1.11395 1.13650 1.16986 1.19042 1.21140 1.25178 1.25560 1.26245 1.26960 1.28414 1.28943 1.29556 1.30813 1.31473 1.32870 1.33700 1.33806 1.35269 1.35737 1.36371 1.37747 1.38658 1.39252 1.39707 1.40664 1.41215 1.42516 1.43110 1.43507 1.44781 1.45392 1.47248 1.48164 1.48289 1.49406 1.50232 1.51376 1.52774 1.53591 1.55997 1.56219 1.57246 1.58908 1.59663 1.61462 1.63054 1.64628 1.68477 1.70378 1.70784 1.72322 1.74033 1.74907 1.75361 1.76077 1.77508 1.80147 1.80928 1.85534 1.87611 1.94597 1.98974 2.00807 2.01479 2.02332 2.03931 2.05970 2.11495 2.12947 2.15987 2.20334 2.21761 2.23702 2.24985 2.26720 2.27210 2.29080 2.31918 2.34239 2.34914 2.36213 2.37654 2.39213 2.40205 2.43956 2.45453 2.48925 2.52001 2.53963 2.62241 2.62923 2.64242 2.66147 2.67768 2.68857 2.71110 2.75380 2.76253 2.80288 2.81276 2.83096 2.88761 2.90883 3.04980 3.07190 3.08076 3.09538 3.10087 3.11606 3.11745 3.11907 3.13438 3.13584 3.15100 3.16775 3.17600 3.17874 3.19568 3.20840 3.22926 3.25801 3.27868 3.28884 3.29605 3.30913 3.31186 3.32590 3.33930 3.34329 3.43031 3.64320 3.65403 3.66848 3.69432 3.70548 3.71444 3.73332 3.75928 3.77171 3.78601 3.80061 3.80408 3.81063 3.83258 3.83893 3.86552 3.87727 3.88653 3.89022 3.89746 3.90472 3.91277 3.92116 3.93338 3.93756 3.95924 3.98087 4.07637 4.24541 4.26574 4.39345 4.63463 4.65838 4.95181 4.95717 4.99296 5.00758 5.01336 5.01745 5.03210 5.06008 5.11475 5.33824 5.36161 5.38132 5.39516 5.40556 5.41505 5.45068 5.47815 5.49956 5.62659 5.63011 5.63815 5.64483 5.65623 5.66936 5.68334 5.71326 5.74191 6.31316 6.32665 6.35903 6.39786 6.43705 6.44390 6.49373 6.61870 6.66057 14.54754 49.85669 49.86198 49.89492 49.89975 49.91238 49.91722 49.93259 49.94587 49.96230 66.82800 66.84185 66.84954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.884854 -0.368494 -0.430924 -0.303051 -0.814495 0.519814 0.520526 0.337935 0.302378 0.287399 -0.877018 0.433256 -0.809279 0.432564 0.425538 0.320232 -0.608616 0.291336 -0.673675 0.397548 -0.671706 0.369644 -0.581108 0.256761 0.367038 -0.751459 0.309376 0.399831 -0.566053 0.317563 0.282286 -0.00000 1.9639 3.3107 -0.6350 3.9014 -75.9879 -78.4744 -79.2053 -9.7989 5.8199 -1.7257 1.9013 -0.5852 -1.3161 -9.7989 5.8199 -1.7257 -33.1283 79.5186 -19.2695 4.4680 40.0499 24.6423 27.4544 -33.2636 -9.7632 17.2642 -1841.8702 -1296.2228 -716.6841 -183.3943 166.0249 66.6682 -23.2696 15.6408 12.7526 -483.3440 -413.2550 -393.4112 -35.3211 -11.9390 -41.3591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-116 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9954403 RMSD=2.543e-09 PG=C01 [X(B1F3H18O9)] 0 0.1107263752 -1.7986309725 -0.965427935 0 0.8078168451 -1.8124315696 -2.1745054877 0 -1.1117461999 -1.0891485282 -1.1298751245 0 -0.1104454655 -3.034650966 -0.4229957289 0 0.9824998187 -1.0177181675 0.0243117712 0 0.6698415693 -1.0456873964 0.9813772932 0 1.1891479976 -0.058894537 -0.2548237786 0 -0.8896047817 1.891773354 2.4214476547 0 1.844879481 -0.5140281609 -3.018388417 0 2.3707531581 3.5856117298 1.4768323701 0 1.4147208652 1.3847036865 -0.7935065692 0 1.8625258572 1.2327951693 -1.6547587538 0 0.0575718311 -0.933385357 2.4520302799 0 0.0543009027 0.0434946432 2.7179385159 0 0.4848441289 1.6804682694 -0.997145465 0 0.4577589495 -1.4418437263 3.1644526727 0 2.2804128327 0.3461685189 -3.1363142758 0 3.1186477771 0.17786132 -3.5753231668 0 -0.0808292722 1.6074129937 2.8848830662 0 0.6673808513 2.0985411171 2.4842128532 0 2.0526164509 2.6811637017 1.5401894336 0 1.9840732816 2.3340825497 0.6279665336 0 -1.1729718218 1.8000875032 -1.1940927559 0 -1.4062273729 0.8974122922 -1.4536553088 0 -1.6568990672 1.950979773 -0.358797133 0 -2.4283518078 1.795019629 1.3225140311 0 -3.2529150944 2.2397518718 1.5420586673 0 -2.6042789849 0.8166391272 1.3583579927 0 -2.5572782475 -0.8693384262 1.3351752656 0 -1.7805389979 -1.1252425321 1.8625390666 0 -2.3491101487 -1.1826783379 0.4426891656 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1107,-1.7986,-.9654;.8078,-1.8124,-2.1745;-1.1117,-1.0891,-1.1299;-.1104,-3.0347,-.423;.9825,-1.0177,.0243;.6698,-1.0457,.9814;1.1891,-.0589,-.2548;-.8896,1.8918,2.4214;1.8449,-.514,-3.0184;2.3708,3.5856,1.4768;1.4147,1.3847,-.7935;1.8625,1.2328,-1.6548;.0576,-.9334,2.452;.0543,.0435,2.7179;.4848,1.6805,-.9971;.4578,-1.4418,3.1645;2.2804,.3462,-3.1363;3.1186,.1779,-3.5753;-.0808,1.6074,2.8849;.6674,2.0985,2.4842;2.0526,2.6812,1.5402;1.9841,2.3341,.628;-1.173,1.8001,-1.1941;-1.4062,.8974,-1.4537;-1.6569,1.951,-.3588;-2.4284,1.795,1.3225;-3.2529,2.2398,1.5421;-2.6043,.8166,1.3584;-2.5573,-.8693,1.3352;-1.7805,-1.1252,1.8625;-2.3491,-1.1827,.4427; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1092.5440727204 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0340550580 0.000000 1.395706 0.000000 1.422971 2.301980 0.000000 1.367807 2.324825 2.299405 0.000000 1.532775 2.344543 2.392304 2.337227 0.000000 2.160922 3.250620 2.762848 2.556773 1.007230 0.000000 2.166710 2.627829 2.668567 3.251515 1.019786 1.664822 0.000000 5.107903 6.142081 4.641889 5.741742 4.209059 3.624135 3.910083 0.000000 2.978613 1.863730 3.555120 4.112529 3.202410 4.202559 2.876529 6.546534 0.000000 6.329489 6.701784 6.385617 7.320763 5.022719 4.958579 4.204432 3.793589 6.106603 0.000000 3.444355 3.535133 3.551918 4.689787 2.574349 3.100300 1.557253 3.987852 2.956403 3.303397 0.000000 3.568406 3.264346 3.809622 4.860139 2.942539 3.682824 2.020326 4.962251 2.216120 3.949798 0.982528 0.000000 3.525691 4.768692 3.771155 3.565014 2.599312 1.596968 3.061414 2.979866 5.770252 5.169444 4.212944 4.981557 0.000000 4.118713 5.286611 4.177106 4.400862 3.040288 2.140293 3.183658 2.096425 6.035101 4.410543 3.997478 4.878995 1.012429 0.000000 3.499300 3.700113 3.199609 4.787104 2.927669 3.373529 2.018036 3.690601 3.278862 3.647847 0.996803 1.590872 4.348748 4.082511 0.000000 4.159765 5.363241 4.585738 3.966066 3.211810 2.228842 3.760177 3.671573 6.404098 5.637634 4.956873 5.687870 0.962406 1.602618 5.202736 0.000000 3.744389 2.784451 4.194362 4.950580 3.678902 4.635363 3.107720 6.582296 0.971357 5.637666 2.704945 1.776441 6.148811 6.270523 3.095233 6.798435 0.000000 4.445859 3.356113 5.047946 5.539354 4.353149 5.315754 3.847693 7.413828 1.552860 6.139738 3.478267 2.525727 6.850843 7.000958 3.980170 7.424847 0.961090 0.000000 5.144193 6.171097 4.944949 5.700149 4.025525 3.350490 3.774544 0.974552 6.561820 3.450527 3.977037 4.952304 2.581118 1.578598 3.923706 3.109052 6.589463 7.349458 0.000000 5.234294 6.084331 5.136953 5.950339 3.982648 3.484924 3.525492 1.571909 6.204083 2.475413 3.436790 4.394198 3.092811 2.157246 3.511120 3.611231 6.104343 6.812907 0.980593 0.000000 5.487952 5.961617 5.599794 6.418993 4.138208 4.014194 3.387561 3.171186 5.570730 0.960860 2.744787 3.513061 4.228075 3.512500 3.146009 4.709670 5.231996 5.794084 2.740936 1.774685 0.000000 4.809122 5.141110 4.938888 5.857886 3.549946 3.643480 2.671622 3.416173 4.628932 1.560904 1.801685 2.537409 4.208915 3.652232 2.305621 4.798022 4.267251 4.858415 3.144128 2.287971 0.978424 0.000000 3.827655 4.234977 2.890598 5.009815 3.751079 4.028283 3.149230 3.627787 4.217892 4.783296 2.651258 3.122224 4.720204 4.460471 1.673753 5.671536 4.220423 5.169127 4.227049 4.123822 4.319377 3.684017 0.000000 3.131799 3.572796 2.034202 4.266431 3.399725 3.743672 3.014580 4.033866 3.874306 5.484501 2.937856 3.292062 4.555097 4.501612 2.097076 5.502135 4.089808 5.049131 4.591699 4.609704 4.910038 4.229812 0.967783 0.000000 4.189520 4.851277 3.183415 5.220360 3.990785 4.023656 3.485741 2.884789 5.041046 4.718426 3.153489 3.818594 4.377182 4.004124 2.251162 5.328820 5.078626 6.024603 3.622637 3.675154 4.230818 3.791721 0.977074 1.539985 0.000000 4.959427 5.976256 4.008253 5.634289 4.607682 4.217202 4.360195 1.893346 6.514264 5.124592 4.406258 5.252797 3.860028 3.343443 3.725675 4.711651 6.644756 7.574511 2.826138 3.320426 4.572932 4.499164 2.812350 3.091529 1.856413 0.000000 5.823239 6.835392 4.775501 6.446385 5.554584 5.147475 5.314554 2.545516 7.373499 5.782840 5.288932 6.115663 4.675058 4.140521 4.553153 5.473154 7.489362 8.428274 3.502165 4.034392 5.323863 5.317002 3.464967 3.766488 2.498782 0.962232 0.000000 4.428417 5.570955 3.471453 4.921876 4.243763 3.785530 4.214143 2.286084 6.381347 5.694927 4.594081 5.404110 3.368108 3.084519 3.979608 4.211745 6.654595 7.582950 3.053424 3.689794 5.019581 4.887646 3.087202 3.057658 2.265586 0.994718 1.574714 0.000000 3.643434 4.952893 2.866069 3.710355 3.777619 3.251242 4.149774 3.403654 6.201512 6.644708 5.038727 5.735272 2.844101 3.092838 4.603883 3.572739 6.698875 7.577979 3.829973 4.530676 5.822304 5.602314 3.929292 3.496270 3.410927 2.667506 3.192672 1.686792 0.000000 3.468102 4.844537 3.066452 3.414487 3.320395 2.605214 3.799916 3.195079 6.110703 6.290798 4.854286 5.586022 1.939835 2.337583 4.602366 2.608676 6.606430 7.434410 3.376627 4.095311 5.411628 5.259601 4.274306 3.902357 3.796415 3.039608 3.686975 2.168790 0.973100 0.000000 2.900515 4.148793 2.003191 3.031639 3.361826 3.069694 3.777391 3.936737 5.478659 6.788457 4.720811 5.288826 3.145110 3.529397 4.278087 3.918377 6.048068 6.920395 4.346725 4.902391 5.958941 5.583763 3.599896 2.968489 3.307771 3.105971 3.706549 2.213782 0.968528 1.530538 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7335,-1.1541,-.2868;-2.9525,-.5086,-.0738;-1.079,-1.3569,.9603;-1.8258,-2.3256,-.9868;-.8783,-.1933,-1.1203;-.0183,-.5833,-1.4707;-.7067,.7121,-.6834;3.121,.3983,.051;-3.3627,1.2776,.2653;2.025,3.9001,-.9121;-.5117,2.0427,.1018;-1.4318,2.3644,.2252;1.4263,-1.1481,-1.8507;2.1158,-.4592,-1.5766;-.1953,1.7181,.9895;1.6012,-1.4091,-2.7603;-3.1932,2.2233,.4081;-3.9257,2.7023,.0109;3.0603,.6086,-.8986;2.7125,1.5227,-.9686;1.7483,3.0045,-1.1235;.8778,2.8631,-.6996;.3019,.8013,2.2986;-.2613,.0186,2.2163;1.2139,.4607,2.2146;2.7523,-.445,1.7056;3.4402,-.6668,2.3409;2.3666,-1.3021,1.3799;1.5085,-2.5434,.6263;1.5241,-2.3433,-.3259;.5708,-2.4889,.8626; 0.5212641 0.4028341 0.3188253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.58D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00272501443 -1013.04534503889 -0.042620024463 -1013.04556159188 -0.000216552985 -1013.04583657545 -0.000274983569 -1013.04585550445 -0.000018929008 -1013.04585674262 -0.000001238166 -1013.04585682956 -0.000000086940 -1013.04585684421 -0.000000014653 -1013.04585684444 -0.000000000229 -1013.04585684456 -0.000000000123 -1013.04585684 10 1.009732187079e+03 -4.586969993025e+03 1.471681931439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3183.300S Fri Sep 30 00:51:24 2022 -24.65718 -24.65540 -24.64333 -19.18177 -19.15875 -19.15064 -19.14914 -19.14781 -19.14000 -19.13708 -19.13384 -19.12876 -6.86670 -1.20946 -1.16874 -1.16354 -1.08119 -1.04836 -1.04538 -1.03984 -1.03372 -1.02729 -1.02297 -1.01509 -1.01010 -0.60548 -0.59846 -0.57476 -0.57176 -0.56531 -0.55979 -0.55498 -0.54907 -0.54452 -0.54247 -0.53050 -0.51205 -0.50266 -0.46684 -0.45484 -0.43942 -0.43487 -0.43154 -0.42039 -0.41523 -0.40975 -0.40820 -0.40414 -0.39729 -0.38873 -0.38452 -0.37797 -0.37434 -0.36077 -0.35451 -0.34774 -0.34285 -0.33616 -0.33491 -0.33054 -0.32978 -0.01853 0.00360 0.01370 0.01938 0.03667 0.05043 0.06188 0.06537 0.08022 0.08550 0.09144 0.09895 0.10923 0.11427 0.11822 0.12995 0.13158 0.13789 0.14815 0.15127 0.15470 0.15728 0.15874 0.16324 0.17477 0.17977 0.18208 0.18301 0.19430 0.20285 0.20460 0.20934 0.21566 0.22077 0.22186 0.22583 0.23671 0.23853 0.23947 0.24423 0.24978 0.25396 0.25673 0.26235 0.26623 0.27114 0.27326 0.27751 0.28163 0.28684 0.28900 0.29583 0.29965 0.30467 0.31309 0.31488 0.32710 0.33548 0.33921 0.34225 0.35993 0.36398 0.38085 0.39086 0.40225 0.40516 0.41618 0.42651 0.42879 0.43963 0.44967 0.45884 0.46476 0.46978 0.47212 0.48540 0.49123 0.49555 0.50223 0.50621 0.51572 0.52216 0.52496 0.53294 0.53854 0.55391 0.56014 0.56631 0.57717 0.58269 0.58557 0.59709 0.60014 0.60878 0.61743 0.62477 0.63363 0.63853 0.64857 0.66101 0.66612 0.67468 0.67856 0.68792 0.69999 0.70594 0.71646 0.72216 0.74860 0.75477 0.75706 0.77067 0.78633 0.78859 0.79858 0.81370 0.82257 0.83128 0.83501 0.84044 0.84174 0.84719 0.85659 0.85927 0.87790 0.88307 0.89148 0.89573 0.90378 0.90998 0.91752 0.92521 0.92710 0.93671 0.93817 0.94410 0.95556 0.95799 0.96680 0.97260 0.99014 1.00250 1.00275 1.01188 1.01508 1.02278 1.03065 1.03414 1.04359 1.05070 1.05760 1.06552 1.07157 1.07565 1.07642 1.08287 1.08926 1.09881 1.10756 1.11697 1.13198 1.13705 1.13953 1.15064 1.15254 1.16289 1.17054 1.18229 1.18648 1.19403 1.19917 1.20381 1.21122 1.21752 1.22431 1.23545 1.23632 1.24658 1.25477 1.26220 1.28136 1.28320 1.29155 1.29574 1.30161 1.31096 1.32254 1.32871 1.33336 1.34739 1.35105 1.36183 1.37167 1.37800 1.39362 1.39568 1.40303 1.40878 1.41807 1.42175 1.43188 1.43936 1.44995 1.45840 1.46233 1.47544 1.48320 1.48447 1.49461 1.50932 1.51581 1.51804 1.53094 1.53188 1.54053 1.56414 1.57359 1.57849 1.58130 1.59680 1.60297 1.61721 1.62857 1.63732 1.65598 1.66049 1.66971 1.68105 1.69617 1.71168 1.71626 1.73651 1.74177 1.78103 1.78325 1.78595 1.80905 1.82303 1.82987 1.84618 1.87790 1.89411 1.91619 1.92169 1.98029 1.98469 2.00213 2.02509 2.03963 2.04862 2.07472 2.09414 2.11833 2.12551 2.13369 2.15097 2.17207 2.18713 2.19292 2.20956 2.22529 2.25122 2.27577 2.29360 2.31325 2.32448 2.37189 2.41348 2.53610 2.56858 2.57299 2.65567 2.67982 2.69724 2.70578 2.71738 2.72507 2.75021 2.75697 2.77077 2.79501 2.80330 2.81740 2.82734 2.84723 2.86877 2.89786 2.91917 2.97722 2.98552 3.01232 3.05652 3.07555 3.10150 3.12969 3.14002 3.15448 3.17304 3.19344 3.21383 3.22550 3.24568 3.25553 3.26634 3.27855 3.28641 3.30310 3.33182 3.33940 3.34407 3.34676 3.36715 3.37535 3.37894 3.38750 3.40750 3.41263 3.41748 3.42200 3.43258 3.43806 3.44080 3.45260 3.45715 3.46949 3.47146 3.48762 3.49152 3.50549 3.50923 3.51831 3.53376 3.54414 3.55444 3.56932 3.58116 3.59492 3.60621 3.64464 3.68543 3.73023 3.78664 3.80634 3.81905 3.84041 3.85989 3.87335 3.90227 3.91462 3.98309 3.98646 4.01351 4.03648 4.05947 4.08465 4.11745 4.12440 4.14180 4.14666 4.16520 4.17614 4.18480 4.20542 4.23194 4.26798 4.28668 4.29659 4.29813 4.30913 4.33231 4.33863 4.34248 4.35437 4.36996 4.37097 4.40181 4.45380 4.61461 4.61488 4.62870 4.63651 4.64051 4.64500 4.67236 4.67673 4.68694 4.69372 4.69439 4.70530 4.72297 4.73266 4.76606 4.77702 4.78836 4.79737 4.81097 4.81321 4.82527 4.84083 4.85235 4.85530 4.87503 4.88688 4.89864 4.90747 4.92254 4.96763 4.98083 4.99047 5.04742 5.05676 5.07164 5.07425 5.07724 5.08388 5.11065 5.12625 5.12955 5.14116 5.15740 5.16810 5.17218 5.19197 5.19609 5.21366 5.22039 5.24119 5.24728 5.25248 5.26169 5.26593 5.27245 5.27893 5.28291 5.29796 5.30129 5.31558 5.32161 5.34368 5.35129 5.36219 5.37041 5.38060 5.38987 5.40023 5.42130 5.42679 5.43576 5.44889 5.45417 5.46157 5.47291 5.48213 5.50166 5.50674 5.51311 5.51549 5.53518 5.54348 5.54675 5.56256 5.58449 5.58638 5.59348 5.59459 5.61331 5.62151 5.63307 5.65236 5.66482 5.68389 5.71753 5.72979 5.73567 5.74473 5.75022 5.76164 5.77340 5.79621 5.81729 5.82775 5.84747 5.85928 5.87541 5.90657 5.94647 6.09609 6.43161 6.45052 6.49098 6.53126 6.56394 6.59842 6.63985 6.64642 6.65248 6.66098 6.67053 6.72110 6.74020 6.74836 6.75740 6.80627 6.85997 6.87100 6.91142 6.91389 6.92440 6.92655 6.94423 6.97448 6.98978 6.99595 7.00404 7.01217 7.02170 7.02635 7.03887 7.04997 7.06154 7.08506 7.09561 7.12529 7.14063 7.14820 7.18817 7.23799 7.33227 7.36203 7.44506 7.46333 7.47797 7.63706 8.00182 8.03411 14.33035 14.34412 14.34790 14.36315 14.38081 14.38925 14.39515 14.40171 14.40330 14.40697 14.40983 14.41060 14.41998 14.42370 14.42617 14.42839 14.43895 14.44649 14.45447 14.45939 14.47194 14.47669 14.48412 14.49426 14.50366 14.51400 14.59526 14.65002 14.65231 14.65941 14.66583 14.67396 14.68302 14.69382 14.69982 14.79451 14.95321 14.98898 15.01445 15.02532 15.04998 15.06334 15.06983 15.07930 15.08316 16.03095 19.33692 19.34725 19.36238 19.37364 19.37995 19.39175 19.40544 19.41204 19.45662 19.47764 19.50649 19.57475 19.59059 19.62644 19.63970 49.98278 49.99616 50.00398 50.02986 50.04578 50.06189 50.06924 50.08326 50.08665 66.99306 67.07511 67.09085 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.175988 -0.460482 -0.418060 -0.380955 -1.042610 0.567757 0.600086 0.337205 0.360691 0.240319 -0.874287 0.401806 -0.810196 0.513931 0.457288 0.279023 -0.609789 0.240256 -0.716516 0.407505 -0.665253 0.403431 -0.629674 0.268579 0.371186 -0.743808 0.270592 0.465089 -0.582965 0.295247 0.278614 -0.00000 2.0513 3.2639 -0.6047 3.9021 -75.4583 -77.8084 -78.4000 -9.6251 5.2886 -1.6209 1.7639 -0.5862 -1.1777 -9.6251 5.2886 -1.6209 -29.8881 76.8040 -18.7260 4.4003 38.8288 23.7851 27.2616 -31.5325 -8.9464 16.1229 -1837.9704 -1293.1768 -712.7077 -176.3806 158.8686 61.0895 -23.9461 13.9023 14.0966 -480.1391 -409.9852 -388.6903 -34.8918 -13.5875 -39.4405 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-116 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0458568 RMSD=2.703e-09 Dipole=0.6818153,1.2613635,0.5486202 Quadrupole=5.8072776,-4.5075891,-1.2996885,-2.066919,-5.7677889,-2.0133103 PG=C01 [X(B1F3H18O9)] 0 0.1107263752 -1.7986309725 -0.965427935 0 0.8078168451 -1.8124315696 -2.1745054877 0 -1.1117461999 -1.0891485282 -1.1298751245 0 -0.1104454655 -3.034650966 -0.4229957289 0 0.9824998187 -1.0177181675 0.0243117712 0 0.6698415693 -1.0456873964 0.9813772932 0 1.1891479976 -0.058894537 -0.2548237786 0 -0.8896047817 1.891773354 2.4214476547 0 1.844879481 -0.5140281609 -3.018388417 0 2.3707531581 3.5856117298 1.4768323701 0 1.4147208652 1.3847036865 -0.7935065692 0 1.8625258572 1.2327951693 -1.6547587538 0 0.0575718311 -0.933385357 2.4520302799 0 0.0543009027 0.0434946432 2.7179385159 0 0.4848441289 1.6804682694 -0.997145465 0 0.4577589495 -1.4418437263 3.1644526727 0 2.2804128327 0.3461685189 -3.1363142758 0 3.1186477771 0.17786132 -3.5753231668 0 -0.0808292722 1.6074129937 2.8848830662 0 0.6673808513 2.0985411171 2.4842128532 0 2.0526164509 2.6811637017 1.5401894336 0 1.9840732816 2.3340825497 0.6279665336 0 -1.1729718218 1.8000875032 -1.1940927559 0 -1.4062273729 0.8974122922 -1.4536553088 0 -1.6568990672 1.950979773 -0.358797133 0 -2.4283518078 1.795019629 1.3225140311 0 -3.2529150944 2.2397518718 1.5420586673 0 -2.6042789849 0.8166391272 1.3583579927 0 -2.5572782475 -0.8693384262 1.3351752656 0 -1.7805389979 -1.1252425321 1.8625390666 0 -2.3491101487 -1.1826783379 0.4426891656