Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF33 water EM64L-G16RevC.01 16-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3348,-.9156,.2315;.8137,-1.7133,.182;-.3143,-.1304,1.4319;-.2987,.0094,-.874;-1.5498,-1.6892,.101;1.2775,.8073,-1.1213;-2.7829,-.9173,.0237;-2.6951,2.2528,-1.6119;3.1101,-1.5468,-.4563;.8804,1.2238,1.6889;-3.595,-.2646,-.1159;-4.0515,-.1448,.7333;2.1404,1.1903,-.8646;2.7921,.3923,-.8432;-3.1924,.6476,-.3944;2.0055,1.4824,.1256;3.6784,-.8515,-.8263;4.4021,-.749,-.1942;-2.3857,1.8572,-.7857;-1.5325,1.4434,-.9898;1.5867,1.8705,1.5256;2.2765,1.6652,2.1706;-1.6221,-2.3717,.7804; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5185211/Gau-23430.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5185211/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF33 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (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 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 10 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3992 1.4346 1.4419 1.4462 1.8241 1.7838 1.4568 0.9658 0.9784 1.0512 0.9669 0.9712 0.9714 0.9716 1.0352 1.0304 1.0412 1.5274 1.5056 1.5119 0.9663 0.97 0.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 7 4 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 4 5 5 5 6 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 23 23 13 21 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.261 108.5405 112.4263 106.8621 112.3509 107.1603 122.2499 114.5462 115.627 112.1758 110.3934 156.6438 161.2155 108.8751 106.4062 108.0151 105.0793 104.1827 106.2243 104.3346 105.3625 110.8163 112.2971 106.035 100.5598 100.731 105.3855 111.4507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 172.1137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.6062 170.5285 173.1606 177.9918 178.229 178.789 185.3624 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 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 4 4 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 6 6 10 10 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 4 4 4 5 5 5 5 5 5 10 6 11 11 11 11 13 13 21 21 19 19 19 19 17 17 17 17 21 21 21 21 10 10 10 6 6 6 7 23 7 23 7 23 21 13 12 15 12 15 14 16 16 22 8 20 8 20 9 18 9 18 10 22 10 22 69.0532 -48.1968 -165.4529 -45.2408 72.4833 -166.8881 -174.7522 57.4497 61.4999 -66.2982 -55.5785 176.6233 5.5569 -30.9496 -96.8973 18.4523 32.4359 147.7855 85.598 -25.9049 -3.4497 -119.4384 126.9548 15.8288 -118.0021 130.8719 -38.2133 -150.9916 71.1034 -41.6748 25.8895 136.8588 -83.6181 27.3512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 692.6734701665 23 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= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 82 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00050 0.00082 0.00184 0.00187 0.00284 0.00545 0.00774 0.00903 0.01116 0.01767 0.02065 0.02961 0.03088 0.03328 0.03453 0.03844 0.04121 0.04294 0.04726 0.05134 0.05932 0.06105 0.06338 0.06907 0.07548 0.08268 0.09242 0.09785 0.10185 0.10420 0.10751 0.11173 0.11804 0.12123 0.12876 0.13737 0.13991 0.14571 0.15781 0.16225 0.16821 0.18049 0.21321 0.29946 0.33709 0.35874 0.37745 0.38757 0.38958 0.40919 0.41807 0.43380 0.50280 0.53166 0.53455 0.53656 0.54085 0.54249 0.54438 0.55041 0.56139 0.68294 -1.01228687e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67763 2.68768 2.70834 2.73448 3.57053 3.47962 2.73217 1.82589 1.85351 1.99278 1.82733 1.84101 1.84022 1.83446 1.95424 1.96124 1.95981 2.84326 2.85705 2.84356 1.82703 1.83485 1.82731 1.88939 1.89931 1.95456 1.88963 1.95595 1.87332 2.27678 2.08946 1.98498 1.96215 1.92360 2.63266 2.73688 1.90130 1.85147 1.89461 1.81586 1.81509 1.86769 1.77774 1.84355 1.94883 1.95463 1.84179 1.78264 1.75306 1.84744 1.95765 3.03167 2.99553 3.00612 2.96272 3.10605 3.07906 3.11804 3.18556 1.66310 -0.39319 -2.45595 -1.09553 0.95440 3.06910 -3.09828 0.98340 1.05763 -1.14387 -1.01479 3.06689 -0.16951 -0.15187 -1.75916 0.26798 0.47070 2.49784 0.99011 -0.96306 -0.18766 -2.22648 2.21743 0.27243 -2.04811 2.29008 -0.54125 -2.48591 1.34130 -0.60336 0.76849 2.70448 -1.10597 0.83003 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00053 -0.00059 0.00009 -0.00670 0.00645 -0.00154 -0.00004 -0.00027 0.00036 0.00000 0.00001 0.00017 -0.00004 0.00002 -0.00009 0.00060 0.00015 -0.00034 -0.00162 0.00001 -0.00003 0.00005 -0.00015 0.00036 -0.00014 0.00001 -0.00031 0.00027 -0.00517 0.00211 0.00055 0.00030 0.00296 -0.00516 0.00713 0.00038 0.00023 -0.00000 0.00025 0.00001 0.00023 0.00006 -0.00001 -0.00031 0.00032 0.00006 0.00043 -0.00136 -0.00022 -0.00203 -0.00037 0.00071 -0.00035 0.00010 -0.00052 0.00024 -0.00007 0.00059 0.00344 0.00310 0.00294 0.00356 0.00358 0.00337 -0.00004 -0.00483 0.00049 -0.00430 0.00049 -0.00430 -0.02165 -0.00604 -0.00102 -0.00065 0.00249 0.00286 0.00422 0.00387 0.01836 0.02122 0.00088 0.00052 0.00141 0.00105 -0.00328 -0.00330 -0.00300 -0.00302 -0.00242 -0.00411 -0.00278 -0.00447 0.00004 -0.00055 0.00058 -0.00006 0.00758 -0.00617 0.00145 0.00003 0.00025 -0.00036 -0.00000 0.00002 -0.00023 0.00004 0.00012 0.00036 -0.00076 -0.00120 -0.00015 0.00217 -0.00000 0.00001 -0.00006 0.00018 -0.00035 0.00013 0.00002 0.00027 -0.00028 0.00550 -0.00227 -0.00053 -0.00027 -0.00277 0.00489 -0.00773 -0.00024 -0.00023 -0.00008 -0.00019 0.00010 -0.00000 0.00008 0.00005 0.00043 -0.00029 -0.00001 -0.00042 0.00134 0.00012 0.00202 0.00024 -0.00039 0.00027 0.00000 0.00031 0.00003 0.00007 -0.00031 -0.00330 -0.00299 -0.00282 -0.00382 -0.00378 -0.00361 -0.00044 0.00403 -0.00097 0.00350 -0.00097 0.00350 0.02085 0.00700 0.00180 0.00141 -0.00139 -0.00177 -0.00484 -0.00481 -0.01785 -0.02066 -0.00105 -0.00076 -0.00148 -0.00118 0.00291 0.00274 0.00291 0.00275 0.00287 0.00450 0.00304 0.00467 -0.00000 -0.00001 0.00001 0.00003 0.00087 0.00028 -0.00009 -0.00001 -0.00003 -0.00000 0.00000 0.00003 -0.00006 -0.00000 0.00014 0.00027 -0.00016 -0.00104 -0.00050 0.00055 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00005 -0.00006 -0.00001 0.00035 -0.00019 0.00003 0.00003 0.00020 -0.00031 -0.00059 0.00013 0.00001 -0.00008 0.00003 0.00013 0.00024 0.00014 0.00004 0.00012 0.00003 0.00005 0.00001 -0.00000 -0.00008 -0.00003 -0.00013 0.00031 -0.00008 0.00013 -0.00020 0.00027 -0.00000 0.00028 0.00017 0.00012 0.00014 -0.00024 -0.00018 -0.00023 -0.00048 -0.00080 -0.00047 -0.00079 -0.00048 -0.00081 -0.00081 0.00096 0.00078 0.00077 0.00110 0.00109 -0.00064 -0.00096 0.00049 0.00054 -0.00017 -0.00023 -0.00007 -0.00013 -0.00037 -0.00056 -0.00009 -0.00027 0.00041 0.00037 0.00024 0.00020 2.67762 2.68767 2.70834 2.73451 3.57140 3.47990 2.73208 1.82589 1.85348 1.99278 1.82733 1.84104 1.84017 1.83446 1.95437 1.96151 1.95964 2.84221 2.85656 2.84411 1.82703 1.83483 1.82730 1.88942 1.89931 1.95456 1.88968 1.95589 1.87331 2.27714 2.08928 1.98500 1.96219 1.92379 2.63236 2.73628 1.90143 1.85148 1.89453 1.81589 1.81521 1.86793 1.77789 1.84359 1.94895 1.95466 1.84184 1.78265 1.75305 1.84736 1.95762 3.03154 2.99584 3.00605 2.96284 3.10584 3.07933 3.11804 3.18584 1.66326 -0.39307 -2.45582 -1.09577 0.95422 3.06887 -3.09876 0.98260 1.05716 -1.14466 -1.01528 3.06608 -0.17032 -0.15090 -1.75838 0.26875 0.47180 2.49893 0.98947 -0.96402 -0.18718 -2.22594 2.21726 0.27220 -2.04817 2.28995 -0.54163 -2.48648 1.34122 -0.60363 0.76889 2.70485 -1.10573 0.83023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.001553 0.000579 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.044779e-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 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 10 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4169 1.4223 1.4332 1.447 1.8894 1.8413 1.4458 0.9662 0.9808 1.0545 0.967 0.9742 0.9738 0.9708 1.0341 1.0378 1.0371 1.5046 1.5119 1.5047 0.9668 0.971 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 7 4 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 4 5 5 5 6 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 23 23 13 21 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2539 108.8226 111.9882 108.2679 112.0675 107.3332 130.4501 119.7175 113.7309 112.4231 110.214 150.8405 156.8115 108.9365 106.0814 108.5534 104.0409 103.9969 107.0105 101.8572 105.6276 111.6597 111.992 105.5268 102.1378 100.4427 105.8503 112.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 20 1 1 1 20 1 1 -1 -1 -1 -1 -2 -2 -2 173.7019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6313 172.2382 169.7512 177.9634 176.4172 178.6506 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 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 4 4 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 6 6 10 10 11 11 11 11 13 13 13 13 13 13 13 3 3 3 4 4 4 5 5 5 5 5 5 10 6 11 11 11 11 13 13 21 21 19 19 19 19 17 17 17 17 21 21 21 10 10 10 6 6 6 7 23 7 23 7 23 21 13 12 15 12 15 14 16 16 22 8 20 8 20 9 18 9 18 10 22 10 95.2883 -22.5281 -140.7158 -62.7692 54.6829 175.8466 -177.5184 56.3448 60.5979 -65.5389 -58.1434 175.7198 -9.7123 -8.7013 -100.7927 15.3539 26.9693 143.1159 56.729 -55.1795 -10.7524 -127.5679 127.0496 15.6092 -117.348 131.2116 -31.0115 -142.4324 76.851 -34.5699 44.0311 154.9556 -63.3673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0222282120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3348,-.9156,.2315;.8137,-1.7133,.182;-.3143,-.1304,1.4319;-.2986,.0094,-.874;-1.5498,-1.6892,.101;1.2775,.8073,-1.1213;-2.7829,-.9173,.0236;-2.6951,2.2528,-1.612;3.1101,-1.5468,-.4563;.8804,1.2238,1.6889;-3.595,-.2646,-.1159;-4.0515,-.1448,.7333;2.1405,1.1903,-.8646;2.7921,.3923,-.8432;-3.1924,.6476,-.3944;2.0055,1.4824,.1256;3.6784,-.8515,-.8263;4.4021,-.749,-.1942;-2.3857,1.8572,-.7857;-1.5325,1.4434,-.9898;1.5867,1.8705,1.5256;2.2764,1.6652,2.1706;-1.6221,-2.3717,.7804; 0.000000 1.399244 0.000000 1.434602 2.310910 0.000000 1.441889 2.306510 2.310231 0.000000 1.446243 2.365063 2.393259 2.324046 0.000000 2.719952 2.875254 3.151507 1.783835 3.964881 0.000000 2.456889 3.687056 2.949017 2.799313 1.456779 4.557647 0.000000 4.359818 5.591042 4.540185 3.364594 4.448028 4.255760 3.568273 0.000000 3.569144 2.389229 4.159045 3.770328 4.695288 3.056516 5.945916 7.033640 0.000000 2.859760 3.301815 1.824106 3.071412 4.112564 2.868472 4.558264 4.973806 4.153219 0.000000 3.342598 4.650149 3.629975 3.393456 2.501794 5.089267 1.051161 3.063542 6.835013 5.049946 0.000000 3.828777 5.141429 3.801983 4.085492 3.007162 5.722264 1.646107 3.617867 7.393830 5.206765 0.971571 0.000000 3.429772 3.359509 3.611665 2.709945 4.779320 0.978378 5.428678 5.006987 2.932270 2.847661 5.964251 6.532708 0.000000 3.555727 3.065686 3.885711 3.114514 4.906766 1.594865 5.791989 5.844785 2.002692 3.279782 6.461800 7.043327 1.030443 0.000000 3.316778 4.685600 3.496334 3.001856 2.898936 4.531412 1.670740 2.075203 6.673837 4.610869 1.035239 1.624130 5.380972 6.006705 0.000000 3.352500 3.411203 3.112752 2.911776 4.764489 1.593933 5.357098 5.070360 3.276377 1.943307 5.871634 6.301188 1.041244 1.656972 5.290166 0.000000 4.150800 3.156862 4.643406 4.069428 5.375514 2.933105 6.517315 7.132688 0.971228 4.296731 7.331509 7.917273 2.556481 1.527396 7.045682 3.025227 0.000000 4.758922 3.734670 5.027022 4.809787 6.032947 3.611745 7.190269 7.835214 1.540906 4.454204 8.012085 8.525741 3.053716 2.077455 7.724411 3.290134 0.966346 0.000000 3.595735 4.890920 3.627596 2.788926 3.749866 3.825437 2.917294 0.966896 6.472957 4.146412 2.532350 3.015021 4.575738 5.381349 1.505624 4.500475 6.641709 7.294959 0.000000 2.913919 4.103958 3.134588 1.895332 3.317094 2.884087 2.857195 1.547202 5.547904 3.611882 2.816856 3.440485 3.683798 4.452906 1.934686 3.709903 5.696216 6.376430 0.969965 0.000000 3.623447 3.904656 2.761511 3.574390 4.953609 2.869129 5.396384 5.322012 4.233947 0.971372 5.839723 6.039708 2.546096 3.041223 5.293508 1.511938 4.161281 4.212599 4.595905 4.029723 0.000000 4.152048 4.184294 3.237529 4.317676 5.493199 3.545448 6.072545 6.274476 4.232258 1.541311 6.589803 6.736819 3.075152 3.311897 6.125586 2.070894 4.157009 3.992336 5.523817 4.954300 0.966413 0.000000 2.019590 2.593273 2.675549 3.187234 0.965776 4.704336 2.008844 5.316114 4.960237 4.473973 3.022495 3.295917 5.436104 5.455399 3.600314 5.333241 5.743559 6.314618 4.573791 4.206775 5.371058 5.781723 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3348,-.9156,.2315;.8137,-1.7133,.182;-.3143,-.1304,1.4319;-.2986,.0094,-.874;-1.5498,-1.6892,.101;1.2775,.8073,-1.1213;-2.7829,-.9173,.0236;-2.6951,2.2528,-1.612;3.1101,-1.5468,-.4563;.8804,1.2238,1.6889;-3.595,-.2646,-.1159;-4.0515,-.1448,.7333;2.1405,1.1903,-.8646;2.7921,.3923,-.8432;-3.1924,.6476,-.3944;2.0055,1.4824,.1256;3.6784,-.8515,-.8263;4.4021,-.749,-.1942;-2.3857,1.8572,-.7857;-1.5325,1.4434,-.9898;1.5867,1.8705,1.5256;2.2764,1.6652,2.1706;-1.6221,-2.3717,.7804; 1.1990292 0.5498396 0.4763115 -24.66479 -24.65262 -24.65032 -19.19768 -19.19719 -19.15647 -19.15293 -19.15116 -19.13883 -6.86903 -1.21133 -1.17010 -1.16289 -1.10135 -1.09879 -1.04309 -1.04064 -1.03774 -1.02475 -0.60021 -0.59639 -0.58646 -0.58463 -0.57909 -0.56012 -0.55622 -0.55511 -0.53741 -0.51070 -0.50867 -0.45534 -0.44812 -0.44121 -0.43136 -0.42525 -0.41913 -0.41630 -0.41122 -0.40201 -0.39806 -0.38234 -0.37563 -0.35272 -0.35258 -0.34990 -0.33832 -0.01048 0.00973 0.01984 0.02908 0.05739 0.06842 0.08538 0.09007 0.10409 0.11441 0.12270 0.13275 0.13541 0.14223 0.14411 0.14765 0.15872 0.16395 0.16875 0.17425 0.17512 0.17998 0.18762 0.19077 0.20481 0.21009 0.21633 0.21872 0.22166 0.22787 0.24200 0.24683 0.25848 0.26242 0.27087 0.27339 0.28146 0.28490 0.29831 0.30569 0.31239 0.31842 0.32501 0.34081 0.34642 0.35003 0.35441 0.37779 0.39693 0.42412 0.43508 0.43961 0.44735 0.46275 0.47276 0.48784 0.48971 0.49491 0.49757 0.50669 0.51516 0.52410 0.54225 0.55378 0.55710 0.56978 0.59088 0.60473 0.62282 0.63528 0.64426 0.65898 0.66931 0.75516 0.89315 0.91086 0.92839 0.93611 0.94188 0.95972 0.97026 0.97224 0.99452 0.99854 1.02117 1.02715 1.02946 1.04356 1.04863 1.06780 1.07752 1.09434 1.10378 1.15139 1.17283 1.18971 1.20481 1.22707 1.25176 1.26623 1.29518 1.29816 1.31141 1.32551 1.34909 1.35611 1.36638 1.37248 1.38229 1.39756 1.41982 1.42999 1.43688 1.44394 1.46110 1.46708 1.47575 1.49937 1.51885 1.54314 1.56953 1.58531 1.58646 1.59444 1.61143 1.62576 1.63463 1.64967 1.66549 1.69649 1.74037 1.76087 1.78987 1.79684 1.82549 1.85450 1.90036 1.93442 1.97193 1.98644 1.99922 2.00713 2.03401 2.03896 2.05123 2.11536 2.17681 2.20002 2.20661 2.24365 2.26397 2.27447 2.31163 2.36409 2.39416 2.42334 2.46054 2.56039 2.59603 2.61428 2.63260 2.64379 2.65292 2.68142 2.70403 2.71995 2.75131 2.79583 2.81003 2.86279 3.09074 3.10911 3.11621 3.12527 3.13262 3.15138 3.15618 3.20486 3.20758 3.24928 3.25280 3.27957 3.28495 3.29891 3.31071 3.32131 3.44256 3.47944 3.50323 3.63770 3.69180 3.70053 3.76614 3.78126 3.79825 3.80399 3.81570 3.82595 3.83305 3.83794 3.85258 3.86403 3.87214 3.87775 3.89188 3.90649 3.92238 3.94272 3.95539 4.08229 4.20615 4.22127 4.35777 4.64365 4.65643 4.94403 4.95333 4.97172 5.01075 5.10161 5.16754 5.25903 5.33595 5.35339 5.38481 5.52689 5.57961 5.60644 5.61964 5.64177 5.65347 5.70563 5.76024 6.29902 6.33539 6.38900 6.42331 6.46427 6.51514 6.60872 6.61242 6.61349 14.53552 49.83136 49.84199 49.87672 49.88105 49.89598 49.93726 66.82114 66.83331 66.84788 1-A. -1.2387 1.1117 2.1723 2.7366 0.5544 -56.7368 -52.0622 -1.4052 7.2959 -9.3359 36.6359 -20.6552 -15.9807 -1.4052 7.2959 -9.3359 -3.6931 -20.8896 8.3650 -15.3197 3.8172 53.7452 -11.2340 16.9621 -2.8251 28.3128 -848.0232 -642.4415 -286.7399 -76.0455 44.6382 -17.6710 -69.6178 69.5735 -10.7302 -326.8494 -286.3011 -132.9232 -56.1707 29.7692 -1.5689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2282,-1.156,.0142;.8462,-2.0703,-.1177;-.0449,-.4241,1.2198;-.1877,-.2336,-1.082;-1.5131,-1.8202,-.0286;1.2627,.8829,-1.2823;-2.6385,-.9156,.0458;-2.4066,2.3901,-1.3033;2.6162,-1.4618,-.3212;.7539,1.2614,1.5211;-3.3952,-.1814,.0284;-3.787,-.1117,.9139;2.1017,1.2656,-.9479;2.7012,.4381,-.7665;-2.9231,.7114,-.1937;1.8458,1.6631,-.0249;3.3728,-.8896,-.543;3.9313,-.8787,.2462;-2.0606,1.9031,-.5429;-1.2443,1.4799,-.8547;1.2619,2.0631,1.303;1.938,2.1424,1.9898;-1.5941,-2.5098,.6434; 0.000000 1.416939 0.000000 1.422261 2.300655 0.000000 1.433190 2.317788 2.314035 0.000000 1.447026 2.374229 2.379732 2.320268 0.000000 2.839185 3.201703 3.111015 1.841338 4.072335 0.000000 2.422424 3.674683 2.888994 2.782690 1.445803 4.496441 0.000000 4.365294 5.646340 4.456749 3.443284 4.488865 3.966840 3.577921 0.000000 2.880386 1.882627 3.245460 3.154213 4.155120 2.872847 5.295708 6.405446 0.000000 3.013267 3.714126 1.889445 3.146133 4.127680 2.874241 4.292387 4.386312 3.778681 0.000000 3.313615 4.645354 3.564095 3.394697 2.496281 4.954527 1.054533 3.059976 6.156202 4.639566 0.000000 3.816383 5.134867 3.767499 4.117413 2.996291 5.595704 1.648885 3.616669 6.659476 4.782688 0.970756 0.000000 3.495483 3.659703 3.487404 2.739869 4.840883 0.980834 5.311719 4.659931 2.845416 2.812984 5.767421 6.327687 0.000000 3.425242 3.186495 3.497123 2.982716 4.837868 1.591570 5.568187 5.494340 1.953268 3.114968 6.179184 6.724766 1.037844 0.000000 3.285241 4.685228 3.401620 3.027272 2.902512 4.328431 1.669024 2.077448 5.951688 4.094325 1.034137 1.628085 5.111168 5.659974 0.000000 3.500102 3.866010 3.079039 2.974919 4.838994 1.590487 5.173345 4.499443 3.232143 1.934875 5.556378 5.979904 1.037086 1.668060 4.865806 0.000000 3.653599 2.821048 3.873627 3.660323 5.000266 2.853182 6.040104 6.688454 0.974222 3.968156 6.828933 7.347788 2.534685 1.504587 6.505632 3.019398 0.000000 4.175161 3.327089 4.118819 4.375592 5.531989 3.544039 6.572891 7.297499 1.546388 4.037482 7.362813 7.784932 3.061237 2.066964 7.050083 3.299032 0.966822 0.000000 3.609195 4.941495 3.547632 2.892078 3.798352 3.554191 2.936945 0.966979 5.765799 3.548728 2.540222 3.026856 4.230281 4.987117 1.511886 3.947883 6.109118 6.653082 0.000000 2.955619 4.185387 3.060604 2.025904 3.412606 2.612346 2.914355 1.542879 4.882805 3.112119 2.857731 3.482334 3.354107 4.081677 1.961094 3.204771 5.198969 5.793198 0.970959 0.000000 3.774195 4.390461 2.810857 3.614507 4.955219 2.841937 5.066211 4.511914 4.110634 0.973805 5.324618 5.511136 2.531428 2.999177 4.645574 1.504746 4.072126 4.110545 3.804228 3.358124 0.000000 4.413054 4.835271 3.333407 4.427164 5.629037 3.570519 5.837335 5.457180 4.334836 1.548449 6.139246 6.246105 3.070162 3.329272 5.517724 2.072966 4.203167 4.017486 4.739258 4.319378 0.966968 0.000000 2.023386 2.593748 2.661252 3.183657 0.966221 4.835268 1.997325 5.334651 4.444634 4.528335 3.007293 3.260806 5.517645 5.396961 3.583754 5.449079 5.357444 5.774720 4.593316 4.276057 5.431691 5.994243 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.0814,.1141;.8128,-2.0012,.0501;-.1054,-.2923,1.2869;-.1972,-.2128,-1.0239;-1.5476,-1.7465,.0751;1.2587,.8924,-1.2457;-2.6731,-.8391,.0811;-2.4072,2.3979,-1.42;2.5876,-1.4037,-.1434;.6889,1.4055,1.5244;-3.4284,-.1063,.0117;-3.8394,.006,.8839;2.0906,1.2905,-.9117;2.6849,.4726,-.6775;-2.9502,.7746,-.2426;1.815,1.7321,-.0147;3.3497,-.843,-.3757;3.8906,-.7943,.4241;-2.0787,1.9479,-.6296;-1.2563,1.51,-.9027;1.2026,2.1956,1.2792;1.8635,2.3076,1.9761;-1.6442,-2.403,.7774; 1.1046874 0.6530302 0.5022050 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -4.87330535e-01 4.37376017e-01 8.54653275e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000773155 0.002832788 0.000890879 0.002538483 -0.000615891 0.001285222 -0.000777585 -0.003583103 -0.002250101 -0.000065647 0.000016769 -0.001217982 -0.000967392 0.000686285 0.001184825 -0.004122512 -0.000782270 -0.001051440 0.000940436 0.001051091 -0.000505279 0.000168420 -0.000124606 0.000065634 0.001197439 0.001651452 -0.000694376 -0.002334748 -0.002444479 0.000510395 -0.002135103 -0.000035604 0.001168936 0.000145263 -0.000677266 -0.000480381 0.003328156 -0.000655532 0.005265818 0.001858816 0.000366948 -0.001325957 0.001498887 -0.000087863 -0.000289564 -0.000670392 0.001942986 -0.002027014 -0.002972511 -0.001331912 0.000405139 0.000633766 -0.000106973 0.000673426 -0.003165127 0.001399960 0.000204518 0.002398851 -0.000718688 -0.000389886 0.002778929 0.001543434 -0.001644128 0.000592559 0.000248055 0.000104900 -0.000095836 -0.000575581 0.000116415 0.005265818 0.001631183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018252798364 -784.018270152270 -0.000017353906 -784.018270238103 -0.000000085833 -784.018270306806 -0.000000068704 -784.018270313091 -0.000000006285 -784.018270313137 -0.000000000046 -784.018270313214 -0.000000000077 -784.018270313 7 7.814114033533e+02 -3.250162406158e+03 9.818225940036e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT23213S Sun Jul 16 20:11:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.046765 -0.455943 -0.481105 -0.493874 -0.773635 0.378621 0.553172 0.348491 0.335789 0.339263 -0.574717 0.366437 -0.621830 0.545890 0.524764 0.529908 -0.620985 0.334158 -0.664091 0.354658 -0.643961 0.334836 0.337387 1.00000 -24.66310 -24.65570 -24.65328 -19.19696 -19.19635 -19.15486 -19.15295 -19.15261 -19.13949 -6.87028 -1.21214 -1.17117 -1.16524 -1.10059 -1.09803 -1.04180 -1.04148 -1.03678 -1.02539 -0.59948 -0.59662 -0.58723 -0.58408 -0.57716 -0.55859 -0.55728 -0.55641 -0.53917 -0.51213 -0.50966 -0.45346 -0.45068 -0.44183 -0.43408 -0.42609 -0.41848 -0.41472 -0.41155 -0.40209 -0.39947 -0.38420 -0.37689 -0.35392 -0.35011 -0.34985 -0.33931 -0.01119 0.01252 0.01853 0.03015 0.05936 0.06778 0.08335 0.08996 0.10148 0.11871 0.12153 0.13238 0.13463 0.14333 0.14656 0.14930 0.15663 0.16883 0.17160 0.17617 0.17842 0.18367 0.18689 0.19330 0.20425 0.21467 0.21838 0.22286 0.22722 0.23629 0.24347 0.25129 0.26374 0.26503 0.26915 0.27673 0.28668 0.28826 0.29505 0.30525 0.31092 0.32067 0.32606 0.33456 0.33827 0.35943 0.37912 0.39950 0.39968 0.40833 0.41849 0.44053 0.46464 0.47353 0.47780 0.48485 0.49283 0.49644 0.50764 0.50842 0.52393 0.53190 0.53833 0.54468 0.55220 0.57054 0.58047 0.60092 0.63409 0.63453 0.65634 0.66439 0.68006 0.76226 0.88886 0.91241 0.91593 0.93557 0.94195 0.96976 0.97941 0.98165 0.99231 1.00658 1.01391 1.01580 1.03947 1.04534 1.06495 1.07847 1.08469 1.08928 1.10531 1.15572 1.17492 1.19736 1.21003 1.23278 1.25701 1.26557 1.27551 1.29556 1.31266 1.31550 1.35086 1.36190 1.37497 1.37660 1.39124 1.40588 1.41418 1.42678 1.42913 1.44035 1.45242 1.46408 1.48749 1.49272 1.50971 1.54738 1.57200 1.58513 1.59975 1.60395 1.61582 1.62798 1.64381 1.65237 1.67432 1.70732 1.73116 1.76711 1.78853 1.79152 1.82895 1.85536 1.93081 1.95383 1.98865 1.99247 1.99630 2.00243 2.01729 2.04531 2.09044 2.13418 2.16620 2.19180 2.21194 2.22985 2.26789 2.28250 2.34889 2.36317 2.37248 2.41755 2.43311 2.55639 2.60016 2.62213 2.64112 2.65342 2.66441 2.69654 2.71279 2.72293 2.75322 2.79352 2.80889 2.88073 3.08818 3.11080 3.11418 3.11999 3.13509 3.15325 3.15609 3.20351 3.21152 3.25283 3.25435 3.27817 3.28520 3.30089 3.31598 3.32512 3.45043 3.47750 3.50804 3.63391 3.68659 3.70391 3.76840 3.77408 3.79701 3.80440 3.81001 3.81790 3.82840 3.83982 3.85196 3.86268 3.87887 3.88117 3.89619 3.90563 3.92583 3.94440 3.95695 4.08345 4.20505 4.22448 4.35653 4.64553 4.65312 4.95357 4.95384 4.96979 5.00880 5.10491 5.17041 5.26132 5.33220 5.36068 5.38220 5.52635 5.59140 5.60055 5.61162 5.63551 5.65350 5.71556 5.76698 6.28983 6.35751 6.38798 6.42292 6.46803 6.51110 6.59011 6.60543 6.62799 14.53360 49.83287 49.84522 49.87959 49.88166 49.89881 49.93678 66.82280 66.83078 66.84415 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 B F F F O H H H H H O H O H H H O H O H O H H 1.035670 -0.470908 -0.477452 -0.465004 -0.774476 0.357035 0.557173 0.347453 0.337271 0.341270 -0.578737 0.364342 -0.545754 0.509502 0.530705 0.499892 -0.633646 0.332688 -0.657194 0.350337 -0.636804 0.339378 0.337260 1.00000 -9.69506679e-01 1.52498308e+00 1.41085798e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4642 3.8761 3.5860 5.8272 -13.8536 -54.9300 -50.3291 2.8345 6.5118 -7.9123 25.8507 -15.2258 -10.6249 2.8345 6.5118 -7.9123 -36.2028 -2.6039 9.8158 -13.5120 20.0391 61.8134 -6.0070 20.4798 5.9927 28.3795 -963.6406 -766.6108 -232.8242 -34.5741 36.7492 18.5635 -55.1745 38.2735 7.1628 -301.2403 -222.5530 -124.0565 -41.9660 51.4910 4.3881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0182703 2.09E-9 2.168E-5 19.4183651,-10.7420542,-8.6763109,1.7793651,4.3315839,-6.053689 C01 [X(B1F3H13O6)] -0.9386045 1.4540927 1.5035534 0.000028168 -0.000007117 -0.000070347 0.000007278 0.000015910 -0.000011164 -0.000007324 -0.000000486 0.000010225 -0.000000697 -0.000004724 0.000014436 -0.000014461 -0.000008903 -0.000013955 0.000012829 0.000022692 0.000015166 0.000015703 -0.000015137 -0.000028966 -0.000004940 -0.000000440 0.000007018 0.000012267 0.000015836 0.000005492 -0.000016086 0.000010320 0.000038104 0.000000346 -0.000039566 -0.000027154 -0.000005126 -0.000024338 -0.000035535 -0.000017432 0.000036025 0.000037252 0.000021297 -0.000008899 0.000016085 0.000000546 0.000017749 -0.000018087 0.000005095 0.000009943 0.000020758 -0.000004147 0.000039285 0.000011051 0.000004111 0.000020532 0.000019632 0.000006211 -0.000037756 -0.000004328 -0.000011412 0.000016561 0.000006119 -0.000028157 -0.000018241 0.000027699 -0.000027545 -0.000015724 0.000028906 0.000023478 -0.000023524 -0.000048407 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2282,-1.156,.0142;.8462,-2.0703,-.1177;-.0449,-.4241,1.2198;-.1877,-.2336,-1.082;-1.5131,-1.8202,-.0286;1.2627,.8829,-1.2823;-2.6385,-.9156,.0458;-2.4066,2.3901,-1.3033;2.6162,-1.4618,-.3212;.7539,1.2614,1.5211;-3.3952,-.1814,.0284;-3.787,-.1117,.9139;2.1017,1.2656,-.9479;2.7012,.4381,-.7665;-2.9231,.7114,-.1937;1.8458,1.6631,-.0249;3.3728,-.8896,-.543;3.9313,-.8787,.2462;-2.0606,1.9031,-.5429;-1.2443,1.4799,-.8547;1.2619,2.0631,1.303;1.938,2.1424,1.9898;-1.5941,-2.5098,.6434; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF33 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2282,-1.156,.0142;.8462,-2.0703,-.1177;-.0449,-.4241,1.2198;-.1877,-.2336,-1.082;-1.5131,-1.8202,-.0286;1.2627,.8829,-1.2823;-2.6385,-.9156,.0458;-2.4066,2.3901,-1.3033;2.6162,-1.4618,-.3212;.7539,1.2614,1.5211;-3.3952,-.1814,.0284;-3.787,-.1117,.9139;2.1017,1.2656,-.9479;2.7012,.4381,-.7665;-2.9231,.7114,-.1937;1.8458,1.6631,-.0249;3.3728,-.8896,-.543;3.9313,-.8787,.2462;-2.0606,1.9031,-.5429;-1.2443,1.4799,-.8547;1.2619,2.0631,1.303;1.938,2.1424,1.9898;-1.5941,-2.5098,.6434; Optimization basicity/ CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF33/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 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 10 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4169 1.4223 1.4332 1.447 1.8894 1.8413 1.4458 0.9662 0.9808 1.0545 0.967 0.9742 0.9738 0.9708 1.0341 1.0378 1.0371 1.5046 1.5119 1.5047 0.9668 0.971 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 7 4 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 4 5 5 5 6 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 23 23 13 21 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2539 108.8226 111.9882 108.2679 112.0675 107.3332 130.4501 119.7175 113.7309 112.4231 110.214 150.8405 156.8115 108.9365 106.0814 108.5534 104.0409 103.9969 107.0105 101.8572 105.6276 111.6597 111.992 105.5268 102.1378 100.4427 105.8503 112.165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 173.7019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6313 172.2382 169.7512 177.9634 176.4172 178.6506 182.5192 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 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 4 4 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 6 6 10 10 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 4 4 4 5 5 5 5 5 5 10 6 11 11 11 11 13 13 21 21 19 19 19 19 17 17 17 17 21 21 21 21 10 10 10 6 6 6 7 23 7 23 7 23 21 13 12 15 12 15 14 16 16 22 8 20 8 20 9 18 9 18 10 22 10 22 95.2883 -22.5281 -140.7158 -62.7692 54.6829 175.8466 -177.5184 56.3448 60.5979 -65.5389 -58.1434 175.7198 -9.7123 -8.7013 -100.7927 15.3539 26.9693 143.1159 56.729 -55.1795 -10.7524 -127.5679 127.0496 15.6092 -117.348 131.2116 -31.0115 -142.4324 76.851 -34.5699 44.0311 154.9556 -63.3673 47.5571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00054 0.00073 0.00150 0.00182 0.00279 0.00419 0.00495 0.00703 0.00845 0.00965 0.01053 0.01156 0.01392 0.01815 0.02020 0.02024 0.02183 0.02553 0.02672 0.02792 0.03127 0.03367 0.03572 0.03927 0.04213 0.04356 0.04439 0.04823 0.05554 0.05654 0.05724 0.06202 0.07019 0.07469 0.07713 0.08514 0.08927 0.09129 0.09568 0.10261 0.11318 0.13070 0.17490 0.22975 0.24128 0.25530 0.30376 0.30548 0.32756 0.34354 0.35484 0.38073 0.46115 0.48484 0.49561 0.50292 0.50744 0.52115 0.52139 0.52186 0.52227 0.58856 Angle between quadratic step and forces= 69.75 degrees. 1 2 0.00099415 0.00000096 0.00000061 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67763 2.68768 2.70834 2.73448 3.57053 3.47962 2.73217 1.82589 1.85351 1.99278 1.82733 1.84101 1.84022 1.83446 1.95424 1.96124 1.95981 2.84326 2.85705 2.84356 1.82703 1.83485 1.82731 1.88939 1.89931 1.95456 1.88963 1.95595 1.87332 2.27678 2.08946 1.98498 1.96215 1.92360 2.63266 2.73688 1.90130 1.85147 1.89461 1.81586 1.81509 1.86769 1.77774 1.84355 1.94883 1.95463 1.84179 1.78264 1.75306 1.84744 1.95765 3.03167 2.99553 3.00612 2.96272 3.10605 3.07906 3.11804 3.18556 1.66310 -0.39319 -2.45595 -1.09553 0.95440 3.06910 -3.09828 0.98340 1.05763 -1.14387 -1.01479 3.06689 -0.16951 -0.15187 -1.75916 0.26798 0.47070 2.49784 0.99011 -0.96306 -0.18766 -2.22648 2.21743 0.27243 -2.04811 2.29008 -0.54125 -2.48591 1.34130 -0.60336 0.76849 2.70448 -1.10597 0.83003 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00003 0.00009 -0.00016 0.00007 0.00176 0.00055 -0.00007 -0.00002 -0.00004 0.00000 -0.00000 0.00001 -0.00007 -0.00001 0.00023 0.00044 -0.00026 -0.00160 -0.00086 0.00084 0.00001 -0.00004 -0.00001 0.00003 0.00011 -0.00003 -0.00005 -0.00011 0.00005 0.00143 -0.00043 -0.00037 0.00003 0.00082 0.00004 -0.00202 0.00006 0.00008 -0.00005 0.00002 0.00015 0.00014 0.00030 0.00005 -0.00007 0.00010 0.00007 0.00062 0.00062 -0.00007 -0.00021 -0.00025 0.00041 0.00009 0.00035 -0.00026 0.00018 0.00001 0.00016 -0.00101 -0.00113 -0.00110 -0.00076 -0.00069 -0.00082 -0.00119 -0.00203 -0.00113 -0.00197 -0.00104 -0.00188 0.00107 0.00305 0.00093 0.00096 0.00144 0.00147 -0.00188 -0.00210 0.00014 0.00014 0.00023 -0.00023 0.00034 -0.00012 -0.00073 -0.00099 -0.00041 -0.00068 0.00002 0.00029 -0.00016 0.00011 -0.00003 0.00009 -0.00016 0.00007 0.00176 0.00055 -0.00007 -0.00002 -0.00004 0.00000 -0.00000 0.00001 -0.00007 -0.00001 0.00023 0.00044 -0.00026 -0.00160 -0.00086 0.00084 0.00001 -0.00004 -0.00001 0.00003 0.00011 -0.00003 -0.00005 -0.00011 0.00005 0.00143 -0.00043 -0.00037 0.00003 0.00082 0.00004 -0.00202 0.00006 0.00008 -0.00005 0.00002 0.00015 0.00014 0.00030 0.00005 -0.00007 0.00010 0.00007 0.00062 0.00062 -0.00007 -0.00021 -0.00025 0.00041 0.00009 0.00035 -0.00026 0.00018 0.00001 0.00016 -0.00101 -0.00113 -0.00110 -0.00077 -0.00069 -0.00082 -0.00119 -0.00203 -0.00113 -0.00197 -0.00104 -0.00188 0.00107 0.00305 0.00093 0.00096 0.00144 0.00147 -0.00188 -0.00210 0.00014 0.00014 0.00023 -0.00024 0.00034 -0.00012 -0.00073 -0.00099 -0.00042 -0.00068 0.00002 0.00029 -0.00016 0.00011 2.67759 2.68777 2.70818 2.73455 3.57229 3.48018 2.73210 1.82588 1.85346 1.99278 1.82732 1.84102 1.84015 1.83445 1.95447 1.96168 1.95955 2.84165 2.85619 2.84439 1.82704 1.83480 1.82730 1.88942 1.89942 1.95454 1.88958 1.95584 1.87337 2.27822 2.08903 1.98461 1.96218 1.92441 2.63270 2.73485 1.90136 1.85155 1.89457 1.81588 1.81524 1.86782 1.77804 1.84360 1.94876 1.95473 1.84186 1.78326 1.75368 1.84736 1.95744 3.03142 2.99594 3.00622 2.96307 3.10579 3.07924 3.11805 3.18572 1.66209 -0.39432 -2.45705 -1.09629 0.95370 3.06828 -3.09947 0.98138 1.05651 -1.14584 -1.01583 3.06501 -0.16844 -0.14882 -1.75824 0.26894 0.47214 2.49932 0.98822 -0.96516 -0.18752 -2.22634 2.21766 0.27220 -2.04777 2.28995 -0.54198 -2.48691 1.34089 -0.60404 0.76851 2.70478 -1.10613 0.83014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.003420 0.000994 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.199437e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 702.9226797671 23 23 23 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) -0.0231013598 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.416939 0.000000 1.422261 2.300655 0.000000 1.433190 2.317788 2.314035 0.000000 1.447026 2.374229 2.379732 2.320268 0.000000 2.839185 3.201703 3.111015 1.841338 4.072335 0.000000 2.422424 3.674683 2.888994 2.782690 1.445803 4.496441 0.000000 4.365294 5.646340 4.456749 3.443284 4.488865 3.966840 3.577921 0.000000 2.880386 1.882627 3.245460 3.154213 4.155120 2.872847 5.295708 6.405446 0.000000 3.013267 3.714126 1.889445 3.146133 4.127680 2.874241 4.292387 4.386312 3.778681 0.000000 3.313615 4.645354 3.564095 3.394697 2.496281 4.954527 1.054533 3.059976 6.156202 4.639566 0.000000 3.816383 5.134867 3.767499 4.117413 2.996291 5.595704 1.648885 3.616669 6.659476 4.782688 0.970756 0.000000 3.495483 3.659703 3.487404 2.739869 4.840883 0.980834 5.311719 4.659931 2.845416 2.812984 5.767421 6.327687 0.000000 3.425242 3.186495 3.497123 2.982716 4.837868 1.591570 5.568187 5.494340 1.953268 3.114968 6.179184 6.724766 1.037844 0.000000 3.285241 4.685228 3.401620 3.027272 2.902512 4.328431 1.669024 2.077448 5.951688 4.094325 1.034137 1.628085 5.111168 5.659974 0.000000 3.500102 3.866010 3.079039 2.974919 4.838994 1.590487 5.173345 4.499443 3.232143 1.934875 5.556378 5.979904 1.037086 1.668060 4.865806 0.000000 3.653599 2.821048 3.873627 3.660323 5.000266 2.853182 6.040104 6.688454 0.974222 3.968156 6.828933 7.347788 2.534685 1.504587 6.505632 3.019398 0.000000 4.175161 3.327089 4.118819 4.375592 5.531989 3.544039 6.572891 7.297499 1.546388 4.037482 7.362813 7.784932 3.061237 2.066964 7.050083 3.299032 0.966822 0.000000 3.609195 4.941495 3.547632 2.892078 3.798352 3.554191 2.936945 0.966979 5.765799 3.548728 2.540222 3.026856 4.230281 4.987117 1.511886 3.947883 6.109118 6.653082 0.000000 2.955619 4.185387 3.060604 2.025904 3.412606 2.612346 2.914355 1.542879 4.882805 3.112119 2.857731 3.482334 3.354107 4.081677 1.961094 3.204771 5.198969 5.793198 0.970959 0.000000 3.774195 4.390461 2.810857 3.614507 4.955219 2.841937 5.066211 4.511914 4.110634 0.973805 5.324618 5.511136 2.531428 2.999177 4.645574 1.504746 4.072126 4.110545 3.804228 3.358124 0.000000 4.413054 4.835271 3.333407 4.427164 5.629037 3.570519 5.837335 5.457180 4.334836 1.548449 6.139246 6.246105 3.070162 3.329272 5.517724 2.072966 4.203167 4.017486 4.739258 4.319378 0.966968 0.000000 2.023386 2.593748 2.661252 3.183657 0.966221 4.835268 1.997325 5.334651 4.444634 4.528335 3.007293 3.260806 5.517645 5.396961 3.583754 5.449079 5.357444 5.774720 4.593316 4.276057 5.431691 5.994243 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.0814,.1141;.8128,-2.0012,.0501;-.1054,-.2923,1.2869;-.1972,-.2128,-1.0239;-1.5476,-1.7465,.0751;1.2587,.8924,-1.2457;-2.6731,-.8391,.0811;-2.4072,2.3979,-1.42;2.5876,-1.4037,-.1434;.6889,1.4055,1.5244;-3.4284,-.1063,.0117;-3.8394,.006,.8839;2.0906,1.2905,-.9117;2.6849,.4726,-.6775;-2.9502,.7746,-.2426;1.815,1.7321,-.0147;3.3497,-.843,-.3757;3.8906,-.7943,.4241;-2.0787,1.9479,-.6296;-1.2563,1.51,-.9027;1.2026,2.1956,1.2792;1.8635,2.3076,1.9761;-1.6442,-2.403,.7774; 1.1046874 0.6530302 0.5022050 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018270313213 -784.018270313 1 7.814114115808e+02 -3.250162408191e+03 9.818225878095e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.91D+01 1.05D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.85D+00 2.04D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.58D-02 1.49D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.50D-05 8.47D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.06D-07 2.65D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.42D-10 9.08D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.09D-13 2.52D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.15D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.772 -1.629 81.739 -1.087 -0.969 74.162 76.479 -1.230 77.090 -0.418 -1.478 72.280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2752.800S Sun Jul 16 20:16:54 2023 -24.66310 -24.65570 -24.65328 -19.19696 -19.19635 -19.15486 -19.15295 -19.15261 -19.13949 -6.87028 -1.21214 -1.17117 -1.16524 -1.10059 -1.09803 -1.04180 -1.04148 -1.03678 -1.02539 -0.59948 -0.59662 -0.58723 -0.58408 -0.57716 -0.55859 -0.55728 -0.55641 -0.53917 -0.51213 -0.50966 -0.45346 -0.45068 -0.44183 -0.43408 -0.42609 -0.41848 -0.41472 -0.41155 -0.40209 -0.39947 -0.38420 -0.37689 -0.35392 -0.35011 -0.34985 -0.33931 -0.01119 0.01252 0.01853 0.03015 0.05936 0.06778 0.08335 0.08996 0.10148 0.11871 0.12153 0.13238 0.13463 0.14333 0.14656 0.14930 0.15663 0.16883 0.17160 0.17617 0.17842 0.18367 0.18689 0.19330 0.20425 0.21467 0.21838 0.22286 0.22722 0.23629 0.24347 0.25129 0.26374 0.26503 0.26915 0.27673 0.28668 0.28826 0.29505 0.30525 0.31092 0.32067 0.32606 0.33456 0.33827 0.35943 0.37912 0.39950 0.39968 0.40833 0.41849 0.44053 0.46464 0.47353 0.47780 0.48485 0.49283 0.49644 0.50764 0.50842 0.52393 0.53190 0.53833 0.54468 0.55220 0.57054 0.58047 0.60092 0.63409 0.63453 0.65634 0.66439 0.68006 0.76226 0.88886 0.91241 0.91593 0.93557 0.94195 0.96976 0.97941 0.98165 0.99231 1.00658 1.01391 1.01580 1.03947 1.04534 1.06495 1.07847 1.08469 1.08928 1.10531 1.15572 1.17492 1.19736 1.21003 1.23278 1.25701 1.26557 1.27551 1.29556 1.31266 1.31550 1.35086 1.36190 1.37497 1.37660 1.39124 1.40588 1.41418 1.42678 1.42913 1.44035 1.45242 1.46408 1.48749 1.49272 1.50971 1.54738 1.57200 1.58513 1.59975 1.60395 1.61582 1.62798 1.64381 1.65237 1.67432 1.70732 1.73116 1.76711 1.78853 1.79152 1.82895 1.85536 1.93081 1.95383 1.98865 1.99247 1.99630 2.00243 2.01729 2.04531 2.09044 2.13418 2.16620 2.19180 2.21194 2.22985 2.26789 2.28250 2.34889 2.36317 2.37248 2.41755 2.43311 2.55639 2.60016 2.62213 2.64112 2.65342 2.66441 2.69654 2.71279 2.72293 2.75322 2.79352 2.80889 2.88073 3.08818 3.11079 3.11418 3.11999 3.13509 3.15325 3.15609 3.20351 3.21152 3.25283 3.25435 3.27817 3.28520 3.30089 3.31598 3.32512 3.45043 3.47750 3.50804 3.63391 3.68659 3.70391 3.76840 3.77408 3.79701 3.80440 3.81001 3.81790 3.82840 3.83982 3.85196 3.86268 3.87887 3.88117 3.89619 3.90563 3.92583 3.94440 3.95695 4.08345 4.20505 4.22448 4.35653 4.64553 4.65312 4.95357 4.95384 4.96979 5.00880 5.10491 5.17041 5.26132 5.33220 5.36068 5.38220 5.52635 5.59140 5.60055 5.61162 5.63551 5.65350 5.71556 5.76698 6.28983 6.35751 6.38798 6.42292 6.46803 6.51110 6.59011 6.60543 6.62799 14.53360 49.83287 49.84522 49.87959 49.88166 49.89881 49.93678 66.82280 66.83078 66.84415 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 B F F F O H H H H H O H O H H H O H O H O H H 1.035670 -0.470908 -0.477452 -0.465004 -0.774476 0.357035 0.557173 0.347453 0.337271 0.341271 -0.578738 0.364342 -0.545754 0.509502 0.530705 0.499892 -0.633646 0.332688 -0.657194 0.350337 -0.636805 0.339378 0.337260 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.035670 -0.470908 -0.477452 -0.465004 -0.437216 0.873483 0.820675 0.036312 0.040595 0.043844 1.00000 -9.69506600e-01 1.52498314e+00 1.41085833e+00 8.07722164e+01 -1.62927130e+00 8.17392016e+01 -1.08715877e+00 -9.68572897e-01 7.41623162e+01 -18.7666 0.0004 0.0010 0.0011 13.7337 23.8099 30.4593 46.3858 48.9148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5421 44.0502 48.1955 54.1554 72.9171 81.4681 98.0441 114.2899 137.2982 142.3105 167.1755 234.7130 270.8410 274.2310 289.9009 299.4652 314.5077 329.6101 330.2471 374.7091 397.8444 414.6588 425.2607 443.2114 487.4843 489.2978 512.5006 519.3092 539.0371 551.6069 552.3796 676.8662 713.4131 741.3075 797.9646 894.5748 946.2199 968.5034 1011.3390 1052.9149 1138.4729 1319.5653 1397.5783 1597.7823 1602.6749 1609.2832 1653.4392 1739.7789 1767.5364 1800.3407 2164.2501 2353.8491 2538.3656 2562.8019 3563.3323 3658.2494 3665.1949 3721.6389 3754.0898 3808.3075 3813.7666 3816.3243 3821.8392 7.1648 5.4817 5.3764 7.9867 6.5163 4.7023 5.2013 6.1862 4.7501 5.9853 7.1303 5.7576 2.8710 1.0523 1.3043 1.2061 5.3988 3.4294 3.2915 3.1272 1.2527 1.4857 1.1374 1.1086 3.4766 2.1139 3.7251 1.9993 1.2738 1.2064 1.1846 1.1340 1.1604 9.2257 1.0505 3.2915 3.6078 1.2512 7.3973 1.1601 1.4286 1.1006 1.1082 1.0781 1.0774 1.0757 1.0265 1.0443 1.0538 1.0490 1.1482 1.1215 1.0661 1.0569 1.0622 1.0563 1.0555 1.0507 1.0647 1.0658 1.0726 1.0721 1.0770 0.0037 0.0063 0.0074 0.0138 0.0204 0.0184 0.0295 0.0476 0.0528 0.0714 0.1174 0.1869 0.1241 0.0466 0.0646 0.0637 0.3146 0.2195 0.2115 0.2587 0.1168 0.1505 0.1212 0.1283 0.4868 0.2982 0.5765 0.3177 0.2181 0.2163 0.2130 0.3061 0.3480 2.9871 0.3941 1.5519 1.9032 0.6915 4.4578 0.7578 1.0910 1.1291 1.2753 1.6216 1.6306 1.6414 1.6534 1.8623 1.9398 2.0032 3.1688 3.6612 4.0471 4.0899 7.9463 8.3285 8.3539 8.5740 8.8405 9.1074 9.1916 9.1996 9.2686 9.8359 11.5666 12.2113 2.2706 9.6588 8.2200 6.4700 7.1056 5.2373 0.4276 51.7365 224.0738 354.9336 123.6329 155.7788 66.7326 117.6113 60.9995 107.4483 38.6258 302.7617 198.3388 254.7817 75.2010 27.1232 70.0522 24.8271 57.7282 31.7522 568.1518 57.1641 37.5030 186.2801 40.5065 7.9604 275.7188 640.6485 63.4294 855.8222 179.6140 296.9632 416.8976 625.4175 176.0211 50.5829 96.4731 17.6572 111.1442 182.6173 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0182703 1.586E-9 2.167E-5 0.1724842 0.1907233 -783.827547 -783.8266028 -783.8922526 19.4183651,-10.7420563,-8.6763088,1.7793646,4.3315841,-6.0536901 C01 [X(B1F3H13O6)] -0.9386044 1.4540928 1.5035537 2.5025644 0.0506579 -0.0217033 0.1012138 2.2825301 0.0483821 0.0152657 0.0331499 2.2145799 -1.273582 0.3132307 0.0983618 0.2985911 -0.8784303 -0.0462803 0.0693963 -0.0386672 -0.5752215 -0.6916087 -0.1461457 -0.1090585 -0.1733222 -0.9376364 -0.3522588 -0.1386147 -0.3602825 -1.0859478 -0.7612793 -0.073044 0.0456978 -0.076167 -1.038245 0.3581195 0.0623637 0.36124 -0.9611594 -1.6784123 -0.002106 0.0478357 -0.0205248 -1.1808795 -0.0564621 0.0501813 -0.0781929 -0.7232792 0.6866807 0.1964986 0.0193871 0.1709406 0.5082065 -0.0391726 0.0719331 0.0007873 0.4554782 1.2313821 -0.7321483 0.0037957 -0.7873627 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-0.000027182 -0.000005137 -0.000024335 -0.000035505 -0.000017425 0.000036053 0.000037250 0.000021311 -0.000008921 0.000016094 0.000000565 0.000017777 -0.000018096 0.000005099 0.000009941 0.000020762 -0.000004150 0.000039291 0.000011040 0.000004116 0.000020534 0.000019640 0.000006198 -0.000037753 -0.000004295 -0.000011391 0.000016539 0.000006111 -0.000028170 -0.000018199 0.000027674 -0.000027513 -0.000015721 0.000028930 0.000023467 -0.000023547 -0.000048383 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2282,-1.156,.0142;.8462,-2.0703,-.1177;-.0449,-.4241,1.2198;-.1877,-.2336,-1.082;-1.5131,-1.8202,-.0286;1.2627,.8829,-1.2823;-2.6385,-.9156,.0458;-2.4066,2.3901,-1.3033;2.6162,-1.4618,-.3212;.7539,1.2614,1.5211;-3.3952,-.1814,.0284;-3.787,-.1117,.9139;2.1017,1.2656,-.9479;2.7012,.4381,-.7665;-2.9231,.7114,-.1937;1.8458,1.6631,-.0249;3.3728,-.8896,-.543;3.9313,-.8787,.2462;-2.0606,1.9031,-.5429;-1.2443,1.4799,-.8547;1.2619,2.0631,1.303;1.938,2.1424,1.9898;-1.5941,-2.5098,.6434; Gaussian 16 16-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2282,-1.156,.0142;.8462,-2.0703,-.1177;-.0449,-.4241,1.2198;-.1877,-.2336,-1.082;-1.5131,-1.8202,-.0286;1.2627,.8829,-1.2823;-2.6385,-.9156,.0458;-2.4066,2.3901,-1.3033;2.6162,-1.4618,-.3212;.7539,1.2614,1.5211;-3.3952,-.1814,.0284;-3.787,-.1117,.9139;2.1017,1.2656,-.9479;2.7012,.4381,-.7665;-2.9231,.7114,-.1937;1.8458,1.6631,-.0249;3.3728,-.8896,-.543;3.9313,-.8787,.2462;-2.0606,1.9031,-.5429;-1.2443,1.4799,-.8547;1.2619,2.0631,1.303;1.938,2.1424,1.9898;-1.5941,-2.5098,.6434; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 702.9226797671 23 23 23 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) -0.0231013598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416939 0.000000 1.422261 2.300655 0.000000 1.433190 2.317788 2.314035 0.000000 1.447026 2.374229 2.379732 2.320268 0.000000 2.839185 3.201703 3.111015 1.841338 4.072335 0.000000 2.422424 3.674683 2.888994 2.782690 1.445803 4.496441 0.000000 4.365294 5.646340 4.456749 3.443284 4.488865 3.966840 3.577921 0.000000 2.880386 1.882627 3.245460 3.154213 4.155120 2.872847 5.295708 6.405446 0.000000 3.013267 3.714126 1.889445 3.146133 4.127680 2.874241 4.292387 4.386312 3.778681 0.000000 3.313615 4.645354 3.564095 3.394697 2.496281 4.954527 1.054533 3.059976 6.156202 4.639566 0.000000 3.816383 5.134867 3.767499 4.117413 2.996291 5.595704 1.648885 3.616669 6.659476 4.782688 0.970756 0.000000 3.495483 3.659703 3.487404 2.739869 4.840883 0.980834 5.311719 4.659931 2.845416 2.812984 5.767421 6.327687 0.000000 3.425242 3.186495 3.497123 2.982716 4.837868 1.591570 5.568187 5.494340 1.953268 3.114968 6.179184 6.724766 1.037844 0.000000 3.285241 4.685228 3.401620 3.027272 2.902512 4.328431 1.669024 2.077448 5.951688 4.094325 1.034137 1.628085 5.111168 5.659974 0.000000 3.500102 3.866010 3.079039 2.974919 4.838994 1.590487 5.173345 4.499443 3.232143 1.934875 5.556378 5.979904 1.037086 1.668060 4.865806 0.000000 3.653599 2.821048 3.873627 3.660323 5.000266 2.853182 6.040104 6.688454 0.974222 3.968156 6.828933 7.347788 2.534685 1.504587 6.505632 3.019398 0.000000 4.175161 3.327089 4.118819 4.375592 5.531989 3.544039 6.572891 7.297499 1.546388 4.037482 7.362813 7.784932 3.061237 2.066964 7.050083 3.299032 0.966822 0.000000 3.609195 4.941495 3.547632 2.892078 3.798352 3.554191 2.936945 0.966979 5.765799 3.548728 2.540222 3.026856 4.230281 4.987117 1.511886 3.947883 6.109118 6.653082 0.000000 2.955619 4.185387 3.060604 2.025904 3.412606 2.612346 2.914355 1.542879 4.882805 3.112119 2.857731 3.482334 3.354107 4.081677 1.961094 3.204771 5.198969 5.793198 0.970959 0.000000 3.774195 4.390461 2.810857 3.614507 4.955219 2.841937 5.066211 4.511914 4.110634 0.973805 5.324618 5.511136 2.531428 2.999177 4.645574 1.504746 4.072126 4.110545 3.804228 3.358124 0.000000 4.413054 4.835271 3.333407 4.427164 5.629037 3.570519 5.837335 5.457180 4.334836 1.548449 6.139246 6.246105 3.070162 3.329272 5.517724 2.072966 4.203167 4.017486 4.739258 4.319378 0.966968 0.000000 2.023386 2.593748 2.661252 3.183657 0.966221 4.835268 1.997325 5.334651 4.444634 4.528335 3.007293 3.260806 5.517645 5.396961 3.583754 5.449079 5.357444 5.774720 4.593316 4.276057 5.431691 5.994243 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.0814,.1141;.8128,-2.0012,.0501;-.1054,-.2923,1.2869;-.1972,-.2128,-1.0239;-1.5476,-1.7465,.0751;1.2587,.8924,-1.2457;-2.6731,-.8391,.0811;-2.4072,2.3979,-1.42;2.5876,-1.4037,-.1434;.6889,1.4055,1.5244;-3.4284,-.1063,.0117;-3.8394,.006,.8839;2.0906,1.2905,-.9117;2.6849,.4726,-.6775;-2.9502,.7746,-.2426;1.815,1.7321,-.0147;3.3497,-.843,-.3757;3.8906,-.7943,.4241;-2.0787,1.9479,-.6296;-1.2563,1.51,-.9027;1.2026,2.1956,1.2792;1.8635,2.3076,1.9761;-1.6442,-2.403,.7774; 1.1046874 0.6530302 0.5022050 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018270313207 -784.018270313 1 7.814114002836e+02 -3.250162405565e+03 9.818225964809e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT48.500S Sun Jul 16 20:17:00 2023 -24.66310 -24.65570 -24.65328 -19.19696 -19.19635 -19.15486 -19.15295 -19.15261 -19.13949 -6.87028 -1.21214 -1.17117 -1.16524 -1.10059 -1.09803 -1.04180 -1.04148 -1.03678 -1.02539 -0.59948 -0.59662 -0.58723 -0.58408 -0.57716 -0.55859 -0.55728 -0.55641 -0.53917 -0.51213 -0.50966 -0.45346 -0.45068 -0.44183 -0.43408 -0.42609 -0.41848 -0.41472 -0.41155 -0.40209 -0.39947 -0.38420 -0.37689 -0.35392 -0.35011 -0.34985 -0.33931 -0.01119 0.01252 0.01853 0.03015 0.05936 0.06778 0.08335 0.08996 0.10148 0.11871 0.12153 0.13238 0.13463 0.14333 0.14656 0.14930 0.15663 0.16883 0.17160 0.17617 0.17842 0.18367 0.18689 0.19330 0.20425 0.21467 0.21838 0.22286 0.22722 0.23629 0.24347 0.25129 0.26374 0.26503 0.26915 0.27673 0.28668 0.28826 0.29505 0.30525 0.31092 0.32067 0.32606 0.33456 0.33827 0.35943 0.37912 0.39950 0.39968 0.40833 0.41849 0.44053 0.46464 0.47353 0.47780 0.48485 0.49283 0.49644 0.50764 0.50842 0.52393 0.53190 0.53833 0.54468 0.55220 0.57054 0.58047 0.60092 0.63409 0.63453 0.65634 0.66439 0.68006 0.76226 0.88886 0.91241 0.91593 0.93557 0.94195 0.96976 0.97941 0.98165 0.99231 1.00658 1.01391 1.01580 1.03947 1.04534 1.06495 1.07847 1.08469 1.08928 1.10531 1.15572 1.17492 1.19736 1.21003 1.23278 1.25701 1.26557 1.27551 1.29556 1.31266 1.31550 1.35086 1.36190 1.37497 1.37660 1.39124 1.40588 1.41418 1.42678 1.42913 1.44035 1.45242 1.46408 1.48749 1.49272 1.50971 1.54738 1.57200 1.58513 1.59975 1.60395 1.61582 1.62798 1.64381 1.65237 1.67432 1.70732 1.73116 1.76711 1.78853 1.79152 1.82895 1.85536 1.93081 1.95383 1.98865 1.99247 1.99630 2.00243 2.01729 2.04531 2.09044 2.13418 2.16620 2.19180 2.21194 2.22985 2.26789 2.28250 2.34889 2.36317 2.37248 2.41755 2.43311 2.55639 2.60016 2.62213 2.64112 2.65342 2.66441 2.69654 2.71279 2.72293 2.75322 2.79352 2.80889 2.88073 3.08818 3.11080 3.11418 3.11999 3.13509 3.15325 3.15609 3.20351 3.21152 3.25283 3.25435 3.27817 3.28520 3.30089 3.31598 3.32512 3.45043 3.47750 3.50804 3.63391 3.68659 3.70391 3.76840 3.77408 3.79701 3.80440 3.81001 3.81790 3.82840 3.83982 3.85196 3.86268 3.87887 3.88117 3.89619 3.90563 3.92583 3.94440 3.95695 4.08345 4.20505 4.22448 4.35653 4.64553 4.65312 4.95357 4.95384 4.96979 5.00880 5.10491 5.17041 5.26132 5.33220 5.36068 5.38221 5.52635 5.59140 5.60055 5.61162 5.63551 5.65350 5.71556 5.76698 6.28983 6.35751 6.38798 6.42292 6.46803 6.51110 6.59011 6.60543 6.62799 14.53360 49.83287 49.84522 49.87959 49.88166 49.89881 49.93678 66.82280 66.83078 66.84415 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 B F F F O H H H H H O H O H H H O H O H O H H 1.035670 -0.470908 -0.477452 -0.465004 -0.774476 0.357035 0.557173 0.347453 0.337270 0.341270 -0.578737 0.364342 -0.545754 0.509502 0.530705 0.499892 -0.633646 0.332688 -0.657194 0.350337 -0.636804 0.339378 0.337260 1.00000 -2.4642 3.8761 3.5860 5.8272 -13.8536 -54.9300 -50.3291 2.8345 6.5118 -7.9123 25.8507 -15.2258 -10.6249 2.8345 6.5118 -7.9123 -36.2028 -2.6039 9.8158 -13.5120 20.0391 61.8134 -6.0070 20.4798 5.9927 28.3795 -963.6406 -766.6108 -232.8243 -34.5741 36.7492 18.5635 -55.1745 38.2735 7.1628 -301.2403 -222.5530 -124.0565 -41.9660 51.4910 4.3881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 16-Jul-2023 0 Wavefunction basicity/ CONF33 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0182703 RMSD=2.312e-09 Dipole=-0.9386045,1.4540926,1.5035531 Quadrupole=19.4183653,-10.7420528,-8.6763125,1.7793653,4.331584,-6.0536884 PG=C01 [X(B1F3H13O6)] 0 -0.2282223541 -1.1560419028 0.0141701053 0 0.8462494351 -2.0702814032 -0.1177065505 0 -0.0449364458 -0.4240901032 1.2197736638 0 -0.1876960844 -0.2336376819 -1.0819873826 0 -1.5130941942 -1.8202404355 -0.0285862215 0 1.2627430983 0.8828936945 -1.2822625002 0 -2.6384797597 -0.9156301535 0.0458017511 0 -2.4065586265 2.3900774971 -1.3032823629 0 2.616186333 -1.4618348929 -0.3211742233 0 0.7539119155 1.2614439971 1.5211375117 0 -3.3952342504 -0.1814235851 0.0283908724 0 -3.7869803039 -0.1117298231 0.9138535124 0 2.1016798073 1.2655869516 -0.9479475549 0 2.7012164679 0.4380965222 -0.7664662446 0 -2.9230679987 0.7114142008 -0.1937341482 0 1.8457679022 1.6631333169 -0.0249018309 0 3.3728018283 -0.8896131846 -0.5429919159 0 3.9312526157 -0.8786956337 0.2461579622 0 -2.0606245644 1.9030909254 -0.5428734573 0 -1.2442738291 1.4799232848 -0.8547426848 0 1.2619056261 2.0631074116 1.3030233643 0 1.9379855031 2.1423628277 1.9898000414 0 -1.5940601214 -2.5098108301 0.643366293 Gaussian 16 16-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2282,-1.156,.0142;.8462,-2.0703,-.1177;-.0449,-.4241,1.2198;-.1877,-.2336,-1.082;-1.5131,-1.8202,-.0286;1.2627,.8829,-1.2823;-2.6385,-.9156,.0458;-2.4066,2.3901,-1.3033;2.6162,-1.4618,-.3212;.7539,1.2614,1.5211;-3.3952,-.1814,.0284;-3.787,-.1117,.9139;2.1017,1.2656,-.9479;2.7012,.4381,-.7665;-2.9231,.7114,-.1937;1.8458,1.6631,-.0249;3.3728,-.8896,-.543;3.9313,-.8787,.2462;-2.0606,1.9031,-.5429;-1.2443,1.4799,-.8547;1.2619,2.0631,1.303;1.938,2.1424,1.9898;-1.5941,-2.5098,.6434; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 702.9226797671 23 23 23 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) -0.0231013598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416939 0.000000 1.422261 2.300655 0.000000 1.433190 2.317788 2.314035 0.000000 1.447026 2.374229 2.379732 2.320268 0.000000 2.839185 3.201703 3.111015 1.841338 4.072335 0.000000 2.422424 3.674683 2.888994 2.782690 1.445803 4.496441 0.000000 4.365294 5.646340 4.456749 3.443284 4.488865 3.966840 3.577921 0.000000 2.880386 1.882627 3.245460 3.154213 4.155120 2.872847 5.295708 6.405446 0.000000 3.013267 3.714126 1.889445 3.146133 4.127680 2.874241 4.292387 4.386312 3.778681 0.000000 3.313615 4.645354 3.564095 3.394697 2.496281 4.954527 1.054533 3.059976 6.156202 4.639566 0.000000 3.816383 5.134867 3.767499 4.117413 2.996291 5.595704 1.648885 3.616669 6.659476 4.782688 0.970756 0.000000 3.495483 3.659703 3.487404 2.739869 4.840883 0.980834 5.311719 4.659931 2.845416 2.812984 5.767421 6.327687 0.000000 3.425242 3.186495 3.497123 2.982716 4.837868 1.591570 5.568187 5.494340 1.953268 3.114968 6.179184 6.724766 1.037844 0.000000 3.285241 4.685228 3.401620 3.027272 2.902512 4.328431 1.669024 2.077448 5.951688 4.094325 1.034137 1.628085 5.111168 5.659974 0.000000 3.500102 3.866010 3.079039 2.974919 4.838994 1.590487 5.173345 4.499443 3.232143 1.934875 5.556378 5.979904 1.037086 1.668060 4.865806 0.000000 3.653599 2.821048 3.873627 3.660323 5.000266 2.853182 6.040104 6.688454 0.974222 3.968156 6.828933 7.347788 2.534685 1.504587 6.505632 3.019398 0.000000 4.175161 3.327089 4.118819 4.375592 5.531989 3.544039 6.572891 7.297499 1.546388 4.037482 7.362813 7.784932 3.061237 2.066964 7.050083 3.299032 0.966822 0.000000 3.609195 4.941495 3.547632 2.892078 3.798352 3.554191 2.936945 0.966979 5.765799 3.548728 2.540222 3.026856 4.230281 4.987117 1.511886 3.947883 6.109118 6.653082 0.000000 2.955619 4.185387 3.060604 2.025904 3.412606 2.612346 2.914355 1.542879 4.882805 3.112119 2.857731 3.482334 3.354107 4.081677 1.961094 3.204771 5.198969 5.793198 0.970959 0.000000 3.774195 4.390461 2.810857 3.614507 4.955219 2.841937 5.066211 4.511914 4.110634 0.973805 5.324618 5.511136 2.531428 2.999177 4.645574 1.504746 4.072126 4.110545 3.804228 3.358124 0.000000 4.413054 4.835271 3.333407 4.427164 5.629037 3.570519 5.837335 5.457180 4.334836 1.548449 6.139246 6.246105 3.070162 3.329272 5.517724 2.072966 4.203167 4.017486 4.739258 4.319378 0.966968 0.000000 2.023386 2.593748 2.661252 3.183657 0.966221 4.835268 1.997325 5.334651 4.444634 4.528335 3.007293 3.260806 5.517645 5.396961 3.583754 5.449079 5.357444 5.774720 4.593316 4.276057 5.431691 5.994243 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.0814,.1141;.8128,-2.0012,.0501;-.1054,-.2923,1.2869;-.1972,-.2128,-1.0239;-1.5476,-1.7465,.0751;1.2587,.8924,-1.2457;-2.6731,-.8391,.0811;-2.4072,2.3979,-1.42;2.5876,-1.4037,-.1434;.6889,1.4055,1.5244;-3.4284,-.1063,.0117;-3.8394,.006,.8839;2.0906,1.2905,-.9117;2.6849,.4726,-.6775;-2.9502,.7746,-.2426;1.815,1.7321,-.0147;3.3497,-.843,-.3757;3.8906,-.7943,.4241;-2.0787,1.9479,-.6296;-1.2563,1.51,-.9027;1.2026,2.1956,1.2792;1.8635,2.3076,1.9761;-1.6442,-2.403,.7774; 1.1046874 0.6530302 0.5022050 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018270313207 -784.018270313 1 7.814114002836e+02 -3.250162405565e+03 9.818225964809e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT953.800S Sun Jul 16 20:19:17 2023 -24.66310 -24.65570 -24.65328 -19.19696 -19.19635 -19.15486 -19.15295 -19.15261 -19.13949 -6.87028 -1.21214 -1.17117 -1.16524 -1.10059 -1.09803 -1.04180 -1.04148 -1.03678 -1.02539 -0.59948 -0.59662 -0.58723 -0.58408 -0.57716 -0.55859 -0.55728 -0.55641 -0.53917 -0.51213 -0.50966 -0.45346 -0.45068 -0.44183 -0.43408 -0.42609 -0.41848 -0.41472 -0.41155 -0.40209 -0.39947 -0.38420 -0.37689 -0.35392 -0.35011 -0.34985 -0.33931 -0.01119 0.01252 0.01853 0.03015 0.05936 0.06778 0.08335 0.08996 0.10148 0.11871 0.12153 0.13238 0.13463 0.14333 0.14656 0.14930 0.15663 0.16883 0.17160 0.17617 0.17842 0.18367 0.18689 0.19330 0.20425 0.21467 0.21838 0.22286 0.22722 0.23629 0.24347 0.25129 0.26374 0.26503 0.26915 0.27673 0.28668 0.28826 0.29505 0.30525 0.31092 0.32067 0.32606 0.33456 0.33827 0.35943 0.37912 0.39950 0.39968 0.40833 0.41849 0.44053 0.46464 0.47353 0.47780 0.48485 0.49283 0.49644 0.50764 0.50842 0.52393 0.53190 0.53833 0.54468 0.55220 0.57054 0.58047 0.60092 0.63409 0.63453 0.65634 0.66439 0.68006 0.76226 0.88886 0.91241 0.91593 0.93557 0.94195 0.96976 0.97941 0.98165 0.99231 1.00658 1.01391 1.01580 1.03947 1.04534 1.06495 1.07847 1.08469 1.08928 1.10531 1.15572 1.17492 1.19736 1.21003 1.23278 1.25701 1.26557 1.27551 1.29556 1.31266 1.31550 1.35086 1.36190 1.37497 1.37660 1.39124 1.40588 1.41418 1.42678 1.42913 1.44035 1.45242 1.46408 1.48749 1.49272 1.50971 1.54738 1.57200 1.58513 1.59975 1.60395 1.61582 1.62798 1.64381 1.65237 1.67432 1.70732 1.73116 1.76711 1.78853 1.79152 1.82895 1.85536 1.93081 1.95383 1.98865 1.99247 1.99630 2.00243 2.01729 2.04531 2.09044 2.13418 2.16620 2.19180 2.21194 2.22985 2.26789 2.28250 2.34889 2.36317 2.37248 2.41755 2.43311 2.55639 2.60016 2.62213 2.64112 2.65342 2.66441 2.69654 2.71279 2.72293 2.75322 2.79352 2.80889 2.88073 3.08818 3.11080 3.11418 3.11999 3.13509 3.15325 3.15609 3.20351 3.21152 3.25283 3.25435 3.27817 3.28520 3.30089 3.31598 3.32512 3.45043 3.47750 3.50804 3.63391 3.68659 3.70391 3.76840 3.77408 3.79701 3.80440 3.81001 3.81790 3.82840 3.83982 3.85196 3.86268 3.87887 3.88117 3.89619 3.90563 3.92583 3.94440 3.95695 4.08345 4.20505 4.22448 4.35653 4.64553 4.65312 4.95357 4.95384 4.96979 5.00880 5.10491 5.17041 5.26132 5.33220 5.36068 5.38221 5.52635 5.59140 5.60055 5.61162 5.63551 5.65350 5.71556 5.76698 6.28983 6.35751 6.38798 6.42292 6.46803 6.51110 6.59011 6.60543 6.62799 14.53360 49.83287 49.84522 49.87959 49.88166 49.89881 49.93678 66.82280 66.83078 66.84415 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 B F F F O H H H H H O H O H H H O H O H O H H 1.035670 -0.470908 -0.477452 -0.465004 -0.774476 0.357035 0.557173 0.347453 0.337270 0.341270 -0.578737 0.364342 -0.545754 0.509502 0.530705 0.499892 -0.633646 0.332688 -0.657194 0.350337 -0.636804 0.339378 0.337260 1.00000 -2.4642 3.8761 3.5860 5.8272 -13.8536 -54.9300 -50.3291 2.8345 6.5118 -7.9123 25.8507 -15.2258 -10.6249 2.8345 6.5118 -7.9123 -36.2028 -2.6039 9.8158 -13.5120 20.0391 61.8134 -6.0070 20.4798 5.9927 28.3795 -963.6406 -766.6108 -232.8243 -34.5741 36.7492 18.5635 -55.1745 38.2735 7.1628 -301.2403 -222.5530 -124.0565 -41.9660 51.4910 4.3881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 16-Jul-2023 0 Wavefunction basicity/ CONF33 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0182703 RMSD=2.312e-09 Dipole=-0.9386045,1.4540926,1.5035531 Quadrupole=19.4183653,-10.7420528,-8.6763125,1.7793653,4.331584,-6.0536884 PG=C01 [X(B1F3H13O6)] 0 -0.2282223541 -1.1560419028 0.0141701053 0 0.8462494351 -2.0702814032 -0.1177065505 0 -0.0449364458 -0.4240901032 1.2197736638 0 -0.1876960844 -0.2336376819 -1.0819873826 0 -1.5130941942 -1.8202404355 -0.0285862215 0 1.2627430983 0.8828936945 -1.2822625002 0 -2.6384797597 -0.9156301535 0.0458017511 0 -2.4065586265 2.3900774971 -1.3032823629 0 2.616186333 -1.4618348929 -0.3211742233 0 0.7539119155 1.2614439971 1.5211375117 0 -3.3952342504 -0.1814235851 0.0283908724 0 -3.7869803039 -0.1117298231 0.9138535124 0 2.1016798073 1.2655869516 -0.9479475549 0 2.7012164679 0.4380965222 -0.7664662446 0 -2.9230679987 0.7114142008 -0.1937341482 0 1.8457679022 1.6631333169 -0.0249018309 0 3.3728018283 -0.8896131846 -0.5429919159 0 3.9312526157 -0.8786956337 0.2461579622 0 -2.0606245644 1.9030909254 -0.5428734573 0 -1.2442738291 1.4799232848 -0.8547426848 0 1.2619056261 2.0631074116 1.3030233643 0 1.9379855031 2.1423628277 1.9898000414 0 -1.5940601214 -2.5098108301 0.643366293 Gaussian 16 16-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2282,-1.156,.0142;.8462,-2.0703,-.1177;-.0449,-.4241,1.2198;-.1877,-.2336,-1.082;-1.5131,-1.8202,-.0286;1.2627,.8829,-1.2823;-2.6385,-.9156,.0458;-2.4066,2.3901,-1.3033;2.6162,-1.4618,-.3212;.7539,1.2614,1.5211;-3.3952,-.1814,.0284;-3.787,-.1117,.9139;2.1017,1.2656,-.9479;2.7012,.4381,-.7665;-2.9231,.7114,-.1937;1.8458,1.6631,-.0249;3.3728,-.8896,-.543;3.9313,-.8787,.2462;-2.0606,1.9031,-.5429;-1.2443,1.4799,-.8547;1.2619,2.0631,1.303;1.938,2.1424,1.9898;-1.5941,-2.5098,.6434; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 702.9226797671 23 23 23 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) -0.0231013598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416939 0.000000 1.422261 2.300655 0.000000 1.433190 2.317788 2.314035 0.000000 1.447026 2.374229 2.379732 2.320268 0.000000 2.839185 3.201703 3.111015 1.841338 4.072335 0.000000 2.422424 3.674683 2.888994 2.782690 1.445803 4.496441 0.000000 4.365294 5.646340 4.456749 3.443284 4.488865 3.966840 3.577921 0.000000 2.880386 1.882627 3.245460 3.154213 4.155120 2.872847 5.295708 6.405446 0.000000 3.013267 3.714126 1.889445 3.146133 4.127680 2.874241 4.292387 4.386312 3.778681 0.000000 3.313615 4.645354 3.564095 3.394697 2.496281 4.954527 1.054533 3.059976 6.156202 4.639566 0.000000 3.816383 5.134867 3.767499 4.117413 2.996291 5.595704 1.648885 3.616669 6.659476 4.782688 0.970756 0.000000 3.495483 3.659703 3.487404 2.739869 4.840883 0.980834 5.311719 4.659931 2.845416 2.812984 5.767421 6.327687 0.000000 3.425242 3.186495 3.497123 2.982716 4.837868 1.591570 5.568187 5.494340 1.953268 3.114968 6.179184 6.724766 1.037844 0.000000 3.285241 4.685228 3.401620 3.027272 2.902512 4.328431 1.669024 2.077448 5.951688 4.094325 1.034137 1.628085 5.111168 5.659974 0.000000 3.500102 3.866010 3.079039 2.974919 4.838994 1.590487 5.173345 4.499443 3.232143 1.934875 5.556378 5.979904 1.037086 1.668060 4.865806 0.000000 3.653599 2.821048 3.873627 3.660323 5.000266 2.853182 6.040104 6.688454 0.974222 3.968156 6.828933 7.347788 2.534685 1.504587 6.505632 3.019398 0.000000 4.175161 3.327089 4.118819 4.375592 5.531989 3.544039 6.572891 7.297499 1.546388 4.037482 7.362813 7.784932 3.061237 2.066964 7.050083 3.299032 0.966822 0.000000 3.609195 4.941495 3.547632 2.892078 3.798352 3.554191 2.936945 0.966979 5.765799 3.548728 2.540222 3.026856 4.230281 4.987117 1.511886 3.947883 6.109118 6.653082 0.000000 2.955619 4.185387 3.060604 2.025904 3.412606 2.612346 2.914355 1.542879 4.882805 3.112119 2.857731 3.482334 3.354107 4.081677 1.961094 3.204771 5.198969 5.793198 0.970959 0.000000 3.774195 4.390461 2.810857 3.614507 4.955219 2.841937 5.066211 4.511914 4.110634 0.973805 5.324618 5.511136 2.531428 2.999177 4.645574 1.504746 4.072126 4.110545 3.804228 3.358124 0.000000 4.413054 4.835271 3.333407 4.427164 5.629037 3.570519 5.837335 5.457180 4.334836 1.548449 6.139246 6.246105 3.070162 3.329272 5.517724 2.072966 4.203167 4.017486 4.739258 4.319378 0.966968 0.000000 2.023386 2.593748 2.661252 3.183657 0.966221 4.835268 1.997325 5.334651 4.444634 4.528335 3.007293 3.260806 5.517645 5.396961 3.583754 5.449079 5.357444 5.774720 4.593316 4.276057 5.431691 5.994243 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2631,-1.0814,.1141;.8128,-2.0012,.0501;-.1054,-.2923,1.2869;-.1972,-.2128,-1.0239;-1.5476,-1.7465,.0751;1.2587,.8924,-1.2457;-2.6731,-.8391,.0811;-2.4072,2.3979,-1.42;2.5876,-1.4037,-.1434;.6889,1.4055,1.5244;-3.4284,-.1063,.0117;-3.8394,.006,.8839;2.0906,1.2905,-.9117;2.6849,.4726,-.6775;-2.9502,.7746,-.2426;1.815,1.7321,-.0147;3.3497,-.843,-.3757;3.8906,-.7943,.4241;-2.0787,1.9479,-.6296;-1.2563,1.51,-.9027;1.2026,2.1956,1.2792;1.8635,2.3076,1.9761;-1.6442,-2.403,.7774; 1.1046874 0.6530302 0.5022050 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= 507 RedAO= T EigKep= 5.66D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023146289715 -784.056621776541 -0.033475486826 -784.056769474791 -0.000147698250 -784.056917690746 -0.000148215955 -784.056925139375 -0.000007448629 -784.056925912968 -0.000000773593 -784.056925932410 -0.000000019442 -784.056925939861 -0.000000007451 -784.056925939947 -0.000000000086 -784.056925940 9 7.812971900592e+02 -3.250393788367e+03 9.821295338802e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT890.700S Sun Jul 16 20:21:08 2023 -24.66116 -24.65387 -24.65129 -19.19640 -19.19572 -19.15463 -19.15263 -19.15228 -19.13778 -6.86015 -1.20841 -1.16824 -1.16225 -1.09936 -1.09690 -1.04063 -1.04030 -1.03553 -1.02281 -0.59702 -0.59487 -0.58610 -0.58285 -0.57534 -0.55701 -0.55598 -0.55497 -0.53619 -0.50922 -0.50671 -0.45317 -0.44968 -0.44114 -0.43311 -0.42505 -0.41821 -0.41448 -0.41135 -0.40130 -0.39887 -0.38340 -0.37579 -0.35412 -0.35029 -0.34998 -0.33877 -0.01188 0.01214 0.01763 0.02920 0.05745 0.06591 0.08147 0.08723 0.09902 0.11524 0.12032 0.12954 0.13215 0.14136 0.14307 0.14638 0.15349 0.16630 0.16784 0.17151 0.17344 0.18000 0.18465 0.18914 0.20008 0.20887 0.21196 0.21683 0.22152 0.22842 0.23542 0.24532 0.25167 0.25460 0.26431 0.26700 0.27625 0.28322 0.28615 0.29633 0.30272 0.30540 0.31189 0.32842 0.33113 0.34426 0.36219 0.37416 0.37831 0.38645 0.40054 0.40383 0.41676 0.43416 0.44971 0.45958 0.47058 0.47393 0.48109 0.48553 0.49629 0.50529 0.50937 0.51720 0.52358 0.52603 0.53138 0.53466 0.54528 0.57596 0.58679 0.59401 0.60027 0.60413 0.63024 0.63489 0.64406 0.66015 0.66226 0.67159 0.67649 0.67952 0.70517 0.71238 0.73708 0.76534 0.78310 0.78785 0.79364 0.80615 0.81337 0.83007 0.83426 0.83959 0.84281 0.86432 0.87688 0.88640 0.89497 0.90202 0.92415 0.92800 0.93962 0.94419 0.95350 0.96153 0.97448 0.99582 1.00624 1.00981 1.02027 1.02170 1.03670 1.04852 1.06079 1.06764 1.07302 1.08425 1.08755 1.09387 1.11544 1.12427 1.12580 1.14091 1.15114 1.16319 1.16852 1.17761 1.18480 1.19610 1.21867 1.22871 1.23820 1.25259 1.26191 1.26743 1.27664 1.28816 1.29711 1.31402 1.31793 1.33238 1.33614 1.34031 1.35839 1.36285 1.37976 1.38717 1.39595 1.40860 1.41842 1.42825 1.43642 1.44369 1.45431 1.46640 1.47994 1.49739 1.51917 1.52602 1.53761 1.54058 1.55415 1.56929 1.57534 1.58092 1.59768 1.60447 1.61713 1.65009 1.65532 1.65817 1.66583 1.68247 1.69407 1.70491 1.72274 1.75064 1.76159 1.77533 1.79306 1.81092 1.82255 1.84895 1.86972 1.87866 1.91069 1.95429 1.97011 1.99162 2.00341 2.04266 2.08166 2.09519 2.16602 2.20117 2.23223 2.25018 2.25549 2.28339 2.29496 2.31473 2.32308 2.36684 2.49530 2.56423 2.59250 2.64751 2.70089 2.72356 2.72801 2.73183 2.75031 2.75148 2.76500 2.78563 2.81892 2.82546 2.86053 2.89687 2.92814 2.94300 2.99051 3.02404 3.06510 3.12085 3.13434 3.14464 3.15881 3.19611 3.20394 3.22801 3.26374 3.28570 3.30406 3.30892 3.33942 3.34808 3.36870 3.37823 3.39272 3.40032 3.41831 3.43591 3.44302 3.44859 3.45962 3.46800 3.46987 3.48405 3.51864 3.52589 3.54217 3.55730 3.63267 3.69937 3.70758 3.74551 3.76282 3.78371 3.87365 3.87892 3.90455 3.99750 4.01327 4.02310 4.02681 4.07779 4.08656 4.10000 4.10572 4.12324 4.14055 4.15100 4.16207 4.23855 4.27688 4.28706 4.29781 4.31182 4.33168 4.33805 4.38083 4.53689 4.57605 4.57918 4.60630 4.63000 4.65497 4.66990 4.68761 4.71287 4.72151 4.73020 4.75473 4.78014 4.78210 4.80034 4.82873 4.83743 4.84085 4.86774 4.88425 4.90418 4.92093 4.94449 4.95078 4.96371 5.00451 5.02052 5.03377 5.03802 5.05284 5.06757 5.08482 5.10401 5.11343 5.12384 5.14416 5.15352 5.16660 5.17044 5.20488 5.21736 5.23453 5.25369 5.26156 5.27215 5.28202 5.29124 5.29748 5.29789 5.35458 5.36444 5.39803 5.40601 5.41690 5.42221 5.42898 5.44468 5.47054 5.48947 5.53092 5.55809 5.57224 5.58671 5.59517 5.61023 5.61836 5.62979 5.63916 5.68386 5.71502 5.73739 5.73908 5.74131 5.79180 5.80640 5.84860 5.90302 5.93106 5.94506 6.15913 6.40154 6.47122 6.49168 6.51936 6.57577 6.59144 6.64312 6.64664 6.64871 6.66298 6.67493 6.69017 6.69428 6.70211 6.72227 6.74188 6.77984 6.78234 6.81332 6.84890 6.86836 6.92203 6.94882 6.97915 6.98289 6.99490 7.01918 7.02582 7.05328 7.06815 7.07801 7.11027 7.13188 7.16138 7.21231 7.32202 7.35468 7.37490 7.43481 7.46881 7.66631 8.04258 8.06968 14.35555 14.36434 14.37018 14.37725 14.38550 14.39058 14.39177 14.39787 14.40371 14.41346 14.41935 14.43227 14.44296 14.45417 14.45579 14.46382 14.47967 14.53190 14.65803 14.66054 14.66477 14.66767 14.80921 14.82220 14.90846 14.94569 14.96904 15.04428 15.04632 15.05333 16.01979 19.34069 19.34996 19.36080 19.37921 19.39075 19.39318 19.42483 19.43879 19.49745 19.51784 19.55290 19.55385 19.59395 19.62048 19.63411 49.95403 49.95607 50.00537 50.02720 50.04386 50.16030 66.98283 67.05784 67.06823 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 B F F F O H H H H H O H O H H H O H O H O H H 1.305915 -0.462165 -0.499921 -0.454880 -1.077391 0.355519 0.713538 0.307921 0.388894 0.408155 -0.699436 0.313943 -0.649933 0.626389 0.655786 0.602933 -0.700968 0.295596 -0.706556 0.385140 -0.711475 0.297991 0.305004 1.00000 -2.4751 3.9829 3.3685 5.7738 -13.1167 -54.0404 -50.1030 2.8548 6.0517 -7.6472 25.9700 -14.9537 -11.0163 2.8548 6.0517 -7.6472 -35.8643 -0.7384 9.2126 -13.2349 20.2495 59.1946 -5.6039 20.0591 5.9521 27.7646 -946.2241 -758.0982 -233.1351 -34.2478 32.8406 18.9330 -53.1022 36.6990 6.5755 -299.1460 -220.3673 -123.8818 -40.5926 50.1074 4.6605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 16-Jul-2023 0 Single Point basicity/ CONF33 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0569259 RMSD=6.888e-09 Dipole=-0.9447846,1.5001631,1.4201827 Quadrupole=19.4917945,-10.5597332,-8.9320613,1.8156057,3.9827623,-5.8349879 PG=C01 [X(B1F3H13O6)] 0 -0.2282223541 -1.1560419028 0.0141701053 0 0.8462494351 -2.0702814032 -0.1177065505 0 -0.0449364458 -0.4240901032 1.2197736638 0 -0.1876960844 -0.2336376819 -1.0819873826 0 -1.5130941942 -1.8202404355 -0.0285862215 0 1.2627430983 0.8828936945 -1.2822625002 0 -2.6384797597 -0.9156301535 0.0458017511 0 -2.4065586265 2.3900774971 -1.3032823629 0 2.616186333 -1.4618348929 -0.3211742233 0 0.7539119155 1.2614439971 1.5211375117 0 -3.3952342504 -0.1814235851 0.0283908724 0 -3.7869803039 -0.1117298231 0.9138535124 0 2.1016798073 1.2655869516 -0.9479475549 0 2.7012164679 0.4380965222 -0.7664662446 0 -2.9230679987 0.7114142008 -0.1937341482 0 1.8457679022 1.6631333169 -0.0249018309 0 3.3728018283 -0.8896131846 -0.5429919159 0 3.9312526157 -0.8786956337 0.2461579622 0 -2.0606245644 1.9030909254 -0.5428734573 0 -1.2442738291 1.4799232848 -0.8547426848 0 1.2619056261 2.0631074116 1.3030233643 0 1.9379855031 2.1423628277 1.9898000414 0 -1.5940601214 -2.5098108301 0.643366293