Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 8h2O-BF3/ CONF29 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3622,-1.9671,.3918;.2065,-1.2636,-.8004;-.761,-2.7385,.6494;1.5107,-2.7395,.3499;.5058,-1.0029,1.5464;-.348,-.4424,1.7251;1.2727,-.3307,1.4505;.221,2.7078,.3552;-1.2142,1.5257,-2.0206;2.2509,.8203,1.2393;2.9145,.9034,1.9334;-1.5235,.4414,1.8901;-2.0098,.225,2.6938;1.6287,1.5934,1.3365;-2.1396,.2459,1.1249;.347,2.662,1.3253;-.364,2.0748,1.6246;-1.9717,.9824,-2.3291;-1.5645,.2431,-2.7913;-3.0619,-.1509,-.1489;-2.9145,-1.0949,-.2682;-2.6628,.2683,-.9506;2.3937,.9821,-1.5936;2.0556,.1191,-1.8548;2.5271,.9012,-.633;.1332,2.4595,-1.4295;.9622,1.9394,-1.5638;.252,3.271,-1.9343; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084067/Gau-9335.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084067/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF29 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 12 12 14 15 16 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 26 18 26 11 14 25 13 15 16 20 17 19 22 21 22 24 25 27 27 28 1.393 1.3867 1.3847 1.5111 1.0368 1.0243 1.4799 1.5252 0.9793 1.804 0.982 1.7426 0.9638 0.9971 1.8943 0.964 1.0016 1.6688 1.6219 0.9695 0.9623 1.6993 0.9628 0.9889 0.963 0.9732 1.7224 0.9878 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 9 9 19 15 15 21 24 24 25 10 8 8 8 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 19 22 22 21 22 22 25 27 27 23 9 27 28 27 28 28 110.4526 110.3972 110.0177 111.5363 106.8552 107.4712 113.4795 114.7274 106.1356 114.0149 99.8661 105.2229 107.0092 127.4246 98.8698 111.0725 106.6714 106.4304 97.7867 103.8762 99.9832 104.4492 106.9351 103.8174 104.4853 107.6669 104.6774 103.9639 102.1811 98.2201 163.5795 116.5486 99.5647 113.3664 108.6994 111.6627 105.5894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 18 10 12 18 23 5 5 16 18 10 12 18 23 6 7 8 9 14 15 22 27 6 7 8 9 14 15 22 27 12 10 26 26 16 20 20 26 12 10 26 26 16 20 20 26 8 9 1 1 6 1 1 1 8 9 1 1 6 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.1557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5455 169.2779 178.4371 169.6035 175.9215 179.7513 175.1547 178.503 175.4328 184.2688 180.774 187.503 179.9098 180.1251 174.6023 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 13 13 14 14 14 17 17 17 9 9 19 19 19 19 19 22 22 22 7 11 14 24 27 24 24 24 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 10 10 10 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 26 26 26 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 26 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 21 22 21 22 9 27 28 9 27 28 15 21 15 21 8 27 28 8 27 28 23 23 23 10 10 8 9 28 8 9 28 65.7521 -56.4992 -54.1799 -176.4312 -174.0132 63.7356 -126.3174 120.8724 19.8933 110.5288 -2.2813 -103.2605 110.1579 -6.2367 -124.74 118.8655 -94.8735 9.8049 146.8321 -108.4896 10.8467 115.5251 34.6496 -75.5736 -83.3008 166.4759 105.7746 -8.5255 -119.5028 5.3324 -108.9677 140.055 -4.213 -114.9177 105.8366 -4.8681 -121.2328 -10.1974 106.1465 -11.9996 99.0358 -144.6203 59.0456 -163.2793 -43.7922 -78.8957 25.9138 113.5497 -7.0879 -129.4539 7.8832 -112.7544 124.8797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 947.8069238656 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.72D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 32 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00095 0.00260 0.00366 0.00379 0.00505 0.00585 0.00631 0.00868 0.00951 0.01314 0.01395 0.01522 0.01782 0.01927 0.02303 0.02864 0.02885 0.03141 0.03687 0.04004 0.04385 0.04763 0.04879 0.05066 0.05273 0.05525 0.05758 0.06064 0.06145 0.06318 0.06400 0.06528 0.06923 0.07166 0.07393 0.07558 0.08119 0.08416 0.08614 0.08777 0.09091 0.09151 0.09872 0.10170 0.10468 0.11104 0.11637 0.11974 0.12284 0.12914 0.13700 0.18096 0.21476 0.23262 0.25534 0.26338 0.29816 0.37906 0.42122 0.45562 0.45900 0.47080 0.47336 0.47699 0.48618 0.49501 0.49876 0.50997 0.52138 0.53529 0.54406 0.54691 0.54763 0.54864 0.55056 0.58231 0.71035 -2.21096128e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66770 2.65059 2.63201 2.84521 1.93198 1.92033 2.92444 2.98450 1.85208 3.44938 1.85746 3.38301 1.82468 1.87542 3.53964 1.82565 1.87890 3.28442 3.22267 1.84445 1.82462 3.34095 1.83011 1.86310 1.83373 1.84514 3.34509 1.86546 1.82449 1.90943 1.92085 1.92985 1.94994 1.86866 1.88452 2.01557 2.04056 1.86334 2.03006 1.73770 1.66983 1.87310 2.30495 1.75961 1.98067 1.77116 1.86614 1.72823 1.81963 1.74086 1.82752 1.94071 1.84702 1.69846 1.81720 1.82814 1.79386 1.69960 1.72412 2.77996 1.94624 1.72719 2.06978 1.82068 2.00373 1.85143 3.05601 3.02288 2.96432 3.11228 2.92493 2.91550 3.14722 2.96041 3.12586 2.99202 3.21566 3.14898 3.31484 3.17725 3.12768 3.08188 1.31854 -0.89606 -0.76021 -2.97481 -2.86229 1.20629 -2.19197 2.12064 0.34856 1.86310 -0.10748 -1.87955 1.98887 -0.02039 -2.02708 2.24685 -1.61085 0.22257 2.56797 -1.88180 0.06204 1.89546 0.41697 -1.43174 -1.62548 2.80899 1.85360 -0.02513 -1.99451 0.09815 -1.78058 2.53323 0.13275 -1.64159 2.10860 0.33427 -2.24386 -0.40153 1.61876 -0.26585 1.57648 -2.68642 0.68610 3.01798 -1.07479 -0.77652 0.96341 1.66292 -0.30922 -2.46195 -0.14322 -2.11535 2.01510 -0.00003 0.00000 -0.00005 -0.00005 0.00006 0.00006 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00005 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00001 0.00006 0.00005 -0.00000 0.00000 -0.00025 -0.00034 -0.00002 0.00037 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00005 -0.00005 -0.00013 0.00006 0.00001 -0.00013 0.00002 0.00003 -0.00002 -0.00002 0.00051 -0.00003 0.00002 0.00004 -0.00000 -0.00005 -0.00008 0.00004 0.00005 0.00023 0.00007 0.00008 0.00033 0.00003 0.00014 0.00006 -0.00016 -0.00044 0.00012 -0.00002 0.00001 0.00032 -0.00001 0.00005 0.00001 -0.00028 -0.00027 -0.00014 0.00023 -0.00004 -0.00007 0.00005 0.00053 -0.00023 0.00037 -0.00019 -0.00014 -0.00033 0.00021 -0.00008 0.00015 -0.00014 -0.00041 -0.00030 0.00001 -0.00006 0.00004 0.00021 -0.00003 -0.00004 0.00018 -0.00007 -0.00056 0.00010 0.00027 -0.00012 0.00059 0.00018 0.00054 0.00013 0.00058 0.00018 0.00017 -0.00002 0.00042 -0.00022 -0.00040 0.00004 -0.00034 -0.00036 0.00005 0.00003 -0.00004 0.00002 -0.00038 -0.00031 0.00010 0.00016 0.00016 0.00021 0.00004 0.00009 -0.00049 -0.00006 0.00029 -0.00054 -0.00012 0.00023 -0.00067 -0.00061 -0.00093 -0.00088 0.00116 0.00087 0.00065 0.00061 0.00033 0.00010 0.00084 0.00143 0.00084 -0.00118 -0.00101 0.00028 -0.00003 -0.00007 0.00027 -0.00004 -0.00007 -0.00004 0.00004 -0.00007 -0.00014 0.00017 0.00015 -0.00044 -0.00037 -0.00001 -0.00006 0.00000 -0.00010 0.00000 -0.00001 0.00045 -0.00002 -0.00005 -0.00012 0.00015 -0.00005 -0.00001 -0.00027 -0.00000 0.00001 0.00002 0.00002 0.00009 -0.00002 -0.00001 -0.00011 -0.00002 0.00011 0.00005 -0.00001 -0.00002 -0.00024 -0.00011 -0.00018 0.00001 -0.00003 0.00002 -0.00015 0.00009 0.00003 -0.00009 0.00010 0.00004 0.00017 -0.00006 -0.00002 -0.00001 0.00009 -0.00015 -0.00049 -0.00013 0.00004 0.00002 -0.00001 0.00011 -0.00007 0.00031 -0.00015 -0.00015 -0.00008 0.00002 -0.00001 -0.00005 0.00013 0.00006 0.00005 0.00020 0.00009 0.00013 -0.00025 0.00002 0.00003 -0.00021 0.00049 0.00026 -0.00010 0.00010 0.00009 -0.00069 -0.00009 -0.00062 -0.00001 -0.00066 -0.00005 -0.00044 -0.00025 -0.00029 0.00008 0.00027 0.00023 0.00042 0.00035 -0.00008 -0.00015 -0.00001 -0.00005 -0.00007 -0.00011 0.00002 -0.00002 -0.00022 -0.00013 -0.00018 -0.00009 -0.00036 -0.00030 -0.00018 -0.00040 -0.00034 -0.00022 0.00008 0.00059 0.00005 0.00057 0.00025 0.00018 0.00023 0.00018 0.00010 0.00016 0.00007 0.00022 0.00009 0.00006 0.00008 0.00007 -0.00018 -0.00015 0.00005 -0.00019 -0.00017 0.00002 0.00005 -0.00001 -0.00009 0.00017 0.00015 -0.00069 -0.00071 -0.00003 0.00031 0.00001 -0.00012 0.00000 0.00001 0.00046 -0.00000 -0.00000 -0.00017 0.00002 0.00001 0.00000 -0.00039 0.00002 0.00004 0.00001 -0.00001 0.00059 -0.00005 0.00001 -0.00007 -0.00002 0.00006 -0.00003 0.00003 0.00002 -0.00001 -0.00004 -0.00010 0.00035 0.00000 0.00016 -0.00009 -0.00007 -0.00041 0.00002 0.00008 0.00005 0.00049 -0.00007 0.00003 0.00000 -0.00019 -0.00042 -0.00063 0.00011 0.00000 -0.00005 0.00005 0.00064 -0.00030 0.00068 -0.00033 -0.00030 -0.00041 0.00024 -0.00010 0.00011 -0.00002 -0.00035 -0.00024 0.00020 0.00003 0.00017 -0.00004 -0.00001 -0.00001 -0.00002 0.00043 -0.00030 0.00000 0.00037 -0.00003 -0.00011 0.00009 -0.00008 0.00012 -0.00007 0.00012 -0.00027 -0.00027 0.00013 -0.00013 -0.00013 0.00027 0.00008 -0.00001 -0.00003 -0.00012 -0.00006 -0.00003 -0.00045 -0.00042 0.00011 0.00014 -0.00006 0.00008 -0.00014 -0.00000 -0.00085 -0.00036 0.00011 -0.00094 -0.00046 0.00002 -0.00059 -0.00002 -0.00088 -0.00031 0.00141 0.00105 0.00088 0.00079 0.00043 0.00026 0.00092 0.00165 0.00093 -0.00113 -0.00093 0.00035 -0.00021 -0.00022 0.00033 -0.00023 -0.00024 2.66772 2.65064 2.63200 2.84512 1.93215 1.92049 2.92375 2.98379 1.85205 3.44969 1.85747 3.38290 1.82469 1.87543 3.54010 1.82565 1.87890 3.28425 3.22269 1.84446 1.82462 3.34055 1.83012 1.86315 1.83373 1.84513 3.34568 1.86541 1.82450 1.90936 1.92083 1.92992 1.94991 1.86869 1.88455 2.01556 2.04051 1.86324 2.03040 1.73770 1.66999 1.87301 2.30488 1.75920 1.98069 1.77123 1.86619 1.72872 1.81956 1.74089 1.82752 1.94052 1.84660 1.69783 1.81731 1.82815 1.79380 1.69965 1.72476 2.77966 1.94693 1.72685 2.06948 1.82027 2.00396 1.85133 3.05612 3.02286 2.96397 3.11203 2.92513 2.91553 3.14739 2.96037 3.12584 2.99201 3.21564 3.14941 3.31454 3.17726 3.12805 3.08185 1.31844 -0.89597 -0.76029 -2.97469 -2.86237 1.20641 -2.19224 2.12037 0.34869 1.86296 -0.10761 -1.87929 1.98895 -0.02041 -2.02710 2.24673 -1.61090 0.22254 2.56752 -1.88222 0.06215 1.89560 0.41691 -1.43166 -1.62562 2.80899 1.85275 -0.02549 -1.99440 0.09720 -1.78103 2.53324 0.13216 -1.64161 2.10773 0.33396 -2.24245 -0.40048 1.61964 -0.26506 1.57691 -2.68616 0.68701 3.01962 -1.07386 -0.77765 0.96249 1.66326 -0.30942 -2.46217 -0.14289 -2.11558 2.01486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.001522 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071196e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 12 12 14 15 16 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 26 18 26 11 14 25 13 15 16 20 17 19 22 21 22 24 25 27 27 28 1.4117 1.4026 1.3928 1.5056 1.0224 1.0162 1.5475 1.5793 0.9801 1.8253 0.9829 1.7902 0.9656 0.9924 1.8731 0.9661 0.9943 1.738 1.7054 0.976 0.9655 1.768 0.9685 0.9859 0.9704 0.9764 1.7701 0.9872 0.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 9 9 19 15 15 21 24 24 25 10 8 8 8 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 19 22 22 21 22 22 25 27 27 23 9 27 28 27 28 28 109.4023 110.0564 110.5723 111.7234 107.0661 107.9753 115.4834 116.9152 106.7617 116.3137 99.5626 95.6742 107.3209 132.0641 100.8179 113.4837 101.4798 106.9222 99.0203 104.257 99.7441 104.709 111.1945 105.8266 97.3146 104.118 104.7449 102.7805 97.38 98.785 159.28 111.5116 98.9604 118.5895 104.3172 114.8051 106.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 16 18 10 12 18 23 5 5 16 18 10 12 18 6 7 8 9 14 15 22 27 6 7 8 9 14 15 22 12 10 26 26 16 20 20 26 12 10 26 26 16 20 20 8 9 1 1 6 1 1 1 8 9 1 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1982 169.8428 178.3202 167.586 167.0457 180.3222 169.6188 179.0983 171.4303 184.244 180.4235 189.9263 182.0432 179.2031 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 13 13 14 14 14 17 17 17 9 9 19 19 19 19 19 22 22 22 7 11 14 24 27 24 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 10 10 10 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 26 26 26 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 21 22 21 22 9 27 28 9 27 28 15 21 15 21 8 27 28 8 27 28 23 23 23 10 10 8 9 28 8 9 75.5469 -51.3406 -43.5568 -170.4443 -163.9973 69.1152 -125.5906 121.5036 19.9713 106.7476 -6.1582 -107.6906 113.9536 -1.1685 -116.1429 128.7351 -92.2947 12.7526 147.1336 -107.8192 3.5547 108.6019 23.8904 -82.0328 -93.1332 160.9435 106.2033 -1.4397 -114.2769 5.6234 -102.0196 145.1432 7.6058 -94.0563 120.8141 19.1521 -128.5636 -23.0057 92.7482 -15.2322 90.3257 -153.9204 39.3105 172.9172 -61.581 -44.4913 55.1996 95.2781 -17.7167 -141.0594 -8.2059 -121.2006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0298808861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3622,-1.9671,.3918;.2065,-1.2636,-.8004;-.761,-2.7385,.6494;1.5107,-2.7395,.3499;.5058,-1.0029,1.5464;-.348,-.4424,1.7251;1.2727,-.3307,1.4505;.221,2.7078,.3552;-1.2141,1.5257,-2.0205;2.2509,.8203,1.2393;2.9145,.9035,1.9334;-1.5235,.4414,1.8901;-2.0098,.225,2.6938;1.6287,1.5934,1.3365;-2.1396,.2459,1.1249;.347,2.662,1.3252;-.364,2.0748,1.6246;-1.9717,.9824,-2.3291;-1.5645,.2431,-2.7913;-3.0619,-.1509,-.1489;-2.9145,-1.0949,-.2682;-2.6628,.2683,-.9506;2.3938,.9821,-1.5936;2.0556,.1191,-1.8548;2.5271,.9012,-.633;.1332,2.4595,-1.4294;.9622,1.9394,-1.5638;.252,3.271,-1.9343; 0.000000 1.392972 0.000000 1.386690 2.283249 0.000000 1.384744 2.280886 2.291333 0.000000 1.511143 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5.210393 0.994270 1.575149 4.070318 0.000000 4.723847 4.539809 5.430558 5.721317 3.647660 3.149647 3.166792 0.980079 3.814225 2.706252 3.256142 2.842817 3.493041 1.738040 3.430235 0.000000 4.243983 4.223161 4.751948 5.355307 3.144894 2.442247 2.923986 1.544144 3.704534 2.970974 3.564561 1.880901 2.535858 2.132526 2.515290 0.976043 0.000000 4.455608 3.417678 4.543663 5.660414 4.816948 4.451739 5.020462 3.829264 0.982924 5.536970 6.492553 4.234249 5.077355 5.192342 3.566616 4.567329 4.290202 0.000000 4.248078 3.058759 4.386884 5.311679 4.881676 4.704310 5.095706 4.386815 1.542846 5.666064 6.630759 4.773104 5.635328 5.482018 4.113464 5.136747 4.894217 0.965547 0.000000 3.623095 3.491562 2.985547 4.969696 3.819072 3.174295 4.495138 4.495939 3.238857 5.600446 6.423090 2.683203 3.175298 5.289261 1.705362 4.711594 3.932152 2.753796 3.160998 0.000000 2.908877 2.946236 2.089117 4.182573 3.373745 2.931682 4.165498 4.858585 3.622960 5.441625 6.244636 2.905079 3.384955 5.300548 2.065599 5.037927 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5.201883 3.360280 4.227972 2.793661 3.146586 2.772848 3.156971 4.528755 4.859908 3.769160 2.746003 2.986456 3.020041 0.000000 4.376897 3.350093 5.311910 5.210960 4.223095 4.206970 3.744089 2.206269 2.247972 3.341917 4.217345 4.512715 5.458977 3.068414 4.525407 3.053160 3.442164 3.160312 3.276173 4.828009 4.970161 4.100692 1.770143 2.125157 2.148188 0.987159 0.000000 5.744575 4.705831 6.503309 6.698302 5.504595 5.272096 5.070519 2.439394 2.363739 4.563465 5.360757 5.158335 6.054939 4.039138 5.104921 3.401512 3.893729 3.304366 3.670946 5.344702 5.731923 4.532338 3.246980 3.649443 3.598610 0.965478 1.560310 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8825,-.4725,-.3581;-.934,-.1171,-1.3414;-2.6684,.6458,-.043;-2.6589,-1.5383,-.8065;-1.1942,-.9005,.9107;-.8017,-.1437,1.4751;-.4698,-1.608,.8249;2.5979,-.1131,.9423;1.8054,1.7838,-1.2271;.8337,-2.4996,.8161;.8018,-3.3096,1.3408;-.0917,.9822,2.2645;-.4876,1.1551,3.1286;1.4613,-1.8786,1.2692;-.2831,1.7743,1.6948;2.3134,-.4643,1.812;1.5564,.0986,2.0625;1.2155,2.5377,-1.4504;.7583,2.2615,-2.2547;-.7364,2.8647,.4644;-1.5003,2.3687,.1354;-.0441,2.7476,-.2277;1.3742,-1.7001,-1.8205;.5496,-1.193,-1.8882;1.2618,-2.1839,-.9799;2.8377,.3859,-.797;2.4039,-.383,-1.2388;3.7366,.4233,-1.1472; 0.5849646 0.4951883 0.4225645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 370 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.79263650e+00 -8.08719379e-01 1.31815729e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000213684 0.005762099 0.006179998 -0.000552293 0.005474113 -0.008474458 -0.008121387 -0.005499218 0.001385843 0.008779478 -0.005776476 -0.000554247 0.000264000 0.001443941 0.001289019 0.002469173 -0.001766767 -0.001228146 -0.002000818 -0.002483752 -0.000708878 -0.000427809 0.000318373 -0.002503439 0.002150355 0.001753354 0.000875134 0.001843202 0.001078655 -0.001980542 0.001702974 0.000279384 0.001139920 0.000080237 0.003466512 0.000321795 -0.001147485 0.000136718 0.001781502 0.000606470 -0.000226999 0.000474607 0.000382406 -0.000026024 0.001115302 0.000689863 0.002175274 0.001138334 -0.003079706 -0.002947360 0.001411387 -0.002836325 0.000936919 -0.000443609 0.001049112 -0.002720302 -0.002296373 -0.002048602 0.001285768 0.000424515 0.000124047 -0.003407156 0.000029214 0.000038536 0.000571589 -0.000802768 0.001055057 0.001698025 -0.001815873 -0.001317508 -0.003731581 -0.000997788 0.000315871 -0.000392483 0.004340315 -0.001147727 0.000142167 0.001407805 0.000871778 -0.000004613 -0.000078984 0.000043416 0.002459843 -0.001429584 0.008779478 0.002621973 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559161542877 -936.559167675546 -0.000006132668 -936.559167683278 -0.000000007732 -936.559167741567 -0.000000058290 -936.559167742889 -0.000000001321 -936.559167742984 -0.000000000095 -936.559167743008 -0.000000000025 -936.559167743 7 9.335030615893e+02 -4.127649838412e+03 1.303420670510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23586.300S Fri May 5 10:39:20 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.926235 -0.405426 -0.423244 -0.403078 -0.858063 0.568821 0.541040 0.377189 0.412995 -0.804934 0.358606 -0.825435 0.344055 0.439067 0.484626 -0.695853 0.348968 -0.702717 0.296739 -0.746872 0.306766 0.440011 -0.635254 0.297808 0.358608 -0.771639 0.434628 0.336352 -0.00000 -24.65511 -24.65431 -24.65029 -19.17270 -19.14143 -19.14106 -19.13218 -19.12459 -19.12426 -19.12314 -19.11818 -6.87457 -1.21151 -1.16803 -1.16573 -1.07207 -1.03167 -1.03100 -1.02323 -1.01489 -1.01054 -1.00186 -0.99931 -0.60063 -0.58646 -0.55362 -0.54765 -0.54345 -0.53997 -0.53454 -0.53136 -0.52802 -0.52352 -0.51097 -0.50365 -0.45424 -0.43706 -0.42869 -0.42567 -0.41889 -0.41490 -0.40912 -0.40362 -0.39964 -0.39643 -0.38585 -0.38050 -0.37794 -0.36757 -0.34510 -0.34010 -0.33093 -0.32487 -0.32415 -0.32170 -0.32084 -0.00503 0.02430 0.02499 0.02699 0.05902 0.07026 0.07270 0.08068 0.09221 0.11077 0.11374 0.12061 0.12922 0.13065 0.13700 0.14879 0.15240 0.16120 0.16874 0.17402 0.17650 0.18030 0.19326 0.19493 0.19840 0.20404 0.20574 0.20855 0.21643 0.22663 0.22953 0.23605 0.24127 0.24696 0.24938 0.26017 0.26198 0.26545 0.26845 0.27533 0.27579 0.28197 0.28333 0.29148 0.29476 0.29591 0.30125 0.30383 0.31372 0.32018 0.32961 0.33323 0.34131 0.34603 0.37250 0.37826 0.39255 0.41714 0.42586 0.43390 0.44844 0.46326 0.46516 0.47524 0.48608 0.49502 0.50580 0.51767 0.53165 0.53548 0.54207 0.55317 0.55882 0.56646 0.57144 0.58411 0.59119 0.59359 0.61249 0.62678 0.64159 0.64948 0.66314 0.66652 0.67405 0.70011 0.71205 0.77501 0.92619 0.93279 0.95611 0.96836 0.97539 0.98538 0.99229 0.99950 1.01033 1.01299 1.01989 1.03425 1.03644 1.05276 1.05909 1.07323 1.07631 1.08336 1.09826 1.10841 1.11873 1.12182 1.14128 1.15028 1.16262 1.19504 1.22481 1.24855 1.25759 1.26912 1.28748 1.29546 1.30221 1.30923 1.32325 1.32622 1.34393 1.34784 1.35890 1.36516 1.37195 1.38592 1.39051 1.39962 1.40595 1.42173 1.42979 1.43365 1.45148 1.45646 1.46901 1.48063 1.48826 1.49355 1.50310 1.51082 1.52593 1.53996 1.57091 1.58253 1.59373 1.61108 1.62901 1.63445 1.65680 1.66149 1.68221 1.70750 1.72158 1.73843 1.77602 1.77769 1.79753 1.80482 1.81939 1.83731 1.87286 1.95743 2.00395 2.01938 2.02995 2.03786 2.05134 2.06192 2.11162 2.12814 2.19227 2.23351 2.25851 2.27591 2.28727 2.30238 2.34394 2.36265 2.36755 2.39331 2.41147 2.43358 2.45356 2.47628 2.58192 2.59079 2.62650 2.66124 2.68740 2.69591 2.70500 2.71279 2.72036 2.75614 2.77579 2.80777 2.82533 2.84094 2.87981 2.90556 3.07672 3.08105 3.09261 3.09726 3.09952 3.11100 3.12016 3.13718 3.14369 3.14926 3.15416 3.16237 3.18057 3.19111 3.22713 3.27515 3.29785 3.30823 3.32220 3.33785 3.34205 3.34770 3.38982 3.46181 3.63606 3.68578 3.69875 3.70225 3.71262 3.73609 3.74475 3.77217 3.79262 3.79937 3.80248 3.80943 3.83082 3.83672 3.88069 3.88832 3.90944 3.91467 3.92010 3.92312 3.93742 3.94486 3.95633 3.96477 3.97108 4.08405 4.24027 4.25519 4.38457 4.63950 4.65022 5.00882 5.02394 5.02797 5.02893 5.05168 5.05789 5.07482 5.11250 5.37810 5.39811 5.41207 5.43700 5.44239 5.46431 5.48362 5.53789 5.64073 5.64747 5.66163 5.67438 5.67830 5.69110 5.72531 5.74512 6.30727 6.32610 6.33874 6.39899 6.41675 6.43778 6.47471 6.59814 6.63697 14.54303 49.88587 49.90941 49.91414 49.92275 49.92592 49.93434 49.94147 49.97373 66.82500 66.83529 66.84810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970041 -0.426763 -0.431828 -0.385625 -0.858973 0.582431 0.550119 0.383456 0.399594 -0.799051 0.366800 -0.813323 0.350841 0.423318 0.448601 -0.736877 0.378082 -0.696177 0.296482 -0.736575 0.312585 0.426526 -0.639055 0.288744 0.352800 -0.764488 0.416985 0.341329 -0.00000 1.90289203e+00 -1.09081952e+00 1.64418721e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8367 -2.7726 4.1791 6.9675 -87.2744 -84.4317 -67.0854 -5.6739 -11.1215 -9.5587 -7.6773 -4.8345 12.5118 -5.6739 -11.1215 -9.5587 74.1330 -99.1639 31.0952 3.1577 16.4219 -22.2950 -23.3933 25.1796 34.6733 -2.2840 -1406.2739 -1331.3395 -693.0918 -6.9395 -148.5462 -56.7871 -99.9979 -56.1959 -17.7174 -503.7856 -425.1305 -321.8539 -13.7399 50.5005 2.3272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5591677 1.96E-9 2.878E-5 -4.7149206,-9.4662663,14.1811869,6.3734203,0.8022326,-2.224041 C01 [X(B1F3H16O8)] 0.8769891 2.189907 1.3962214 0.000047827 0.000030428 0.000009999 -0.000023064 -0.000033572 0.000025106 -0.000010371 0.000008016 0.000001069 -0.000037427 0.000042025 0.000001859 0.000017203 -0.000130128 -0.000006074 -0.000074068 0.000055312 0.000005689 0.000053386 0.000063663 -0.000009215 0.000005120 0.000016187 -0.000011570 -0.000000900 -0.000013541 -0.000021978 -0.000012944 -0.000015614 -0.000038898 -0.000005886 0.000014806 -0.000001091 -0.000013947 -0.000013733 -0.000014146 0.000023891 0.000009475 -0.000009241 0.000025588 -0.000028168 0.000022669 0.000059435 0.000017732 0.000053288 -0.000014142 -0.000036951 -0.000006591 0.000040530 0.000038242 -0.000020727 0.000004623 0.000012785 0.000009086 -0.000017039 -0.000003016 0.000018791 -0.000021937 -0.000003290 -0.000044202 0.000003077 0.000017615 0.000034025 -0.000011659 -0.000007424 0.000016674 -0.000028177 -0.000001335 -0.000018032 -0.000002732 -0.000024540 -0.000005449 0.000027529 -0.000007575 0.000011430 -0.000008510 -0.000015929 -0.000006306 -0.000025250 0.000015797 -0.000004153 -0.000000156 -0.000007269 0.000007988 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3082,-1.9257,.2617;.3252,-1.2377,-.9709;-.941,-2.5395,.4355;1.3481,-2.8511,.3067;.4914,-.9649,1.4064;-.327,-.3989,1.641;1.2817,-.3284,1.3507;.1921,2.7511,.3563;-1.1942,1.5476,-2.0023;2.301,.8761,1.284;2.9464,.9307,2.0001;-1.5168,.5522,1.9141;-1.9446,.3987,2.7666;1.6693,1.6331,1.3972;-2.1614,.2696,1.2118;.2804,2.6758,1.3295;-.4153,2.0411,1.5857;-1.9364,.9656,-2.279;-1.5287,.3044,-2.8525;-2.9621,-.4158,-.1288;-2.4979,-1.2658,-.1284;-2.594,.0708,-.9033;2.2484,.7777,-1.5215;1.6764,-.0062,-1.5325;2.4926,.8536,-.5791;.1704,2.5717,-1.46;.9652,1.9961,-1.5672;.331,3.3534,-2.0034; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 8h2O-BF3/ CONF29 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3082,-1.9257,.2617;.3252,-1.2377,-.9709;-.941,-2.5395,.4355;1.3481,-2.8511,.3067;.4914,-.9649,1.4064;-.327,-.3989,1.641;1.2817,-.3284,1.3507;.1921,2.7511,.3563;-1.1942,1.5476,-2.0023;2.301,.8761,1.284;2.9464,.9307,2.0001;-1.5168,.5522,1.9141;-1.9446,.3987,2.7666;1.6693,1.6331,1.3972;-2.1614,.2696,1.2118;.2804,2.6758,1.3295;-.4153,2.0411,1.5857;-1.9364,.9656,-2.279;-1.5287,.3044,-2.8525;-2.9621,-.4158,-.1288;-2.4979,-1.2658,-.1284;-2.594,.0708,-.9033;2.2484,.7777,-1.5215;1.6764,-.0062,-1.5325;2.4926,.8536,-.5791;.1704,2.5717,-1.46;.9652,1.9961,-1.5672;.331,3.3534,-2.0034; Optimization 8h2O-BF3/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 12 12 14 15 16 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 26 18 26 11 14 25 13 15 16 20 17 19 22 21 22 24 25 27 27 28 1.4117 1.4026 1.3928 1.5056 1.0224 1.0162 1.5475 1.5793 0.9801 1.8253 0.9829 1.7902 0.9656 0.9924 1.8731 0.9661 0.9943 1.738 1.7054 0.976 0.9655 1.768 0.9685 0.9859 0.9704 0.9764 1.7701 0.9872 0.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 9 9 19 15 15 21 24 24 25 10 8 8 8 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 19 22 22 21 22 22 25 27 27 23 9 27 28 27 28 28 109.4023 110.0564 110.5723 111.7234 107.0661 107.9753 115.4834 116.9152 106.7617 116.3137 99.5626 95.6742 107.3209 132.0641 100.8179 113.4837 101.4798 106.9222 99.0203 104.257 99.7441 104.709 111.1945 105.8266 97.3146 104.118 104.7449 102.7805 97.38 98.785 159.28 111.5116 98.9604 118.5895 104.3172 114.8051 106.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 18 10 12 18 23 5 5 16 18 10 12 18 23 6 7 8 9 14 15 22 27 6 7 8 9 14 15 22 27 12 10 26 26 16 20 20 26 12 10 26 26 16 20 20 26 8 9 1 1 6 1 1 1 8 9 1 1 6 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.0966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1982 169.8428 178.3202 167.586 167.0457 180.3222 169.6188 179.0983 171.4303 184.244 180.4235 189.9263 182.0432 179.2031 176.5786 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 13 13 14 14 14 17 17 17 9 9 19 19 19 19 19 22 22 22 7 11 14 24 27 24 24 24 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 10 10 10 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 26 26 26 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 26 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 21 22 21 22 9 27 28 9 27 28 15 21 15 21 8 27 28 8 27 28 23 23 23 10 10 8 9 28 8 9 28 75.5469 -51.3406 -43.5568 -170.4443 -163.9973 69.1152 -125.5906 121.5036 19.9713 106.7476 -6.1582 -107.6906 113.9536 -1.1685 -116.1429 128.7351 -92.2947 12.7526 147.1336 -107.8192 3.5547 108.6019 23.8904 -82.0328 -93.1332 160.9435 106.2033 -1.4397 -114.2769 5.6234 -102.0196 145.1432 7.6058 -94.0563 120.8141 19.1521 -128.5636 -23.0057 92.7482 -15.2322 90.3257 -153.9204 39.3105 172.9172 -61.581 -44.4913 55.1996 95.2781 -17.7167 -141.0594 -8.2059 -121.2006 115.4567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00060 0.00164 0.00189 0.00242 0.00289 0.00305 0.00355 0.00402 0.00448 0.00510 0.00564 0.00675 0.00739 0.00764 0.00858 0.00936 0.01006 0.01063 0.01183 0.01244 0.01331 0.01365 0.01439 0.01465 0.01483 0.01588 0.01692 0.01747 0.01837 0.01912 0.02073 0.02121 0.02160 0.02244 0.02652 0.02718 0.02873 0.02996 0.03195 0.03895 0.04296 0.04451 0.04998 0.05640 0.06040 0.06493 0.06673 0.06831 0.07432 0.09196 0.09854 0.13040 0.14655 0.17274 0.18753 0.19390 0.26813 0.29310 0.31597 0.35916 0.38536 0.39433 0.41010 0.42073 0.43141 0.43974 0.44820 0.46107 0.46447 0.47314 0.48435 0.50313 0.50990 0.52408 0.52558 0.52592 0.52635 Angle between quadratic step and forces= 70.56 degrees. 1 2 3 0.00170484 0.00000412 0.00000000 0.00000285 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66770 2.65059 2.63201 2.84521 1.93198 1.92033 2.92444 2.98450 1.85208 3.44938 1.85746 3.38301 1.82468 1.87542 3.53964 1.82565 1.87890 3.28442 3.22267 1.84445 1.82462 3.34095 1.83011 1.86310 1.83373 1.84514 3.34509 1.86546 1.82449 1.90943 1.92085 1.92985 1.94994 1.86866 1.88452 2.01557 2.04056 1.86334 2.03006 1.73770 1.66983 1.87310 2.30495 1.75961 1.98067 1.77116 1.86614 1.72823 1.81963 1.74086 1.82752 1.94071 1.84702 1.69846 1.81720 1.82814 1.79386 1.69960 1.72412 2.77996 1.94624 1.72719 2.06978 1.82068 2.00373 1.85143 3.05601 3.02288 2.96432 3.11228 2.92493 2.91550 3.14722 2.96041 3.12586 2.99202 3.21566 3.14898 3.31484 3.17725 3.12768 3.08188 1.31854 -0.89606 -0.76021 -2.97481 -2.86229 1.20629 -2.19197 2.12064 0.34856 1.86310 -0.10748 -1.87955 1.98887 -0.02039 -2.02708 2.24685 -1.61085 0.22257 2.56797 -1.88180 0.06204 1.89546 0.41697 -1.43174 -1.62548 2.80899 1.85360 -0.02513 -1.99451 0.09815 -1.78058 2.53323 0.13275 -1.64159 2.10860 0.33427 -2.24386 -0.40153 1.61876 -0.26585 1.57648 -2.68642 0.68610 3.01798 -1.07479 -0.77652 0.96341 1.66292 -0.30922 -2.46195 -0.14322 -2.11535 2.01510 -0.00003 0.00000 -0.00005 -0.00005 0.00006 0.00006 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00005 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00021 -0.00014 -0.00043 0.00044 0.00047 -0.00133 -0.00159 0.00004 -0.00046 -0.00005 0.00009 0.00002 0.00001 0.00198 -0.00002 -0.00029 -0.00057 0.00235 -0.00014 -0.00002 0.00072 0.00000 -0.00008 0.00003 -0.00005 0.00013 -0.00004 -0.00001 -0.00034 -0.00004 0.00028 0.00005 0.00001 0.00005 -0.00048 -0.00023 -0.00030 -0.00063 -0.00027 0.00088 -0.00037 0.00141 -0.00151 -0.00076 0.00038 -0.00006 0.00164 -0.00025 -0.00014 0.00004 -0.00036 -0.00141 -0.00190 -0.00000 0.00011 0.00003 0.00058 0.00193 -0.00227 0.00376 -0.00201 -0.00248 -0.00121 0.00116 -0.00004 0.00029 0.00023 -0.00097 -0.00075 0.00071 -0.00027 0.00001 -0.00006 0.00026 0.00029 -0.00131 0.00136 -0.00006 -0.00052 -0.00004 0.00052 -0.00168 -0.00054 -0.00143 -0.00029 -0.00152 -0.00038 -0.00101 -0.00025 0.00122 -0.00005 0.00072 0.00219 0.00055 0.00074 -0.00022 -0.00004 -0.00001 -0.00003 0.00081 0.00080 0.00085 0.00083 -0.00065 -0.00027 0.00020 0.00057 -0.00311 -0.00169 0.00044 -0.00329 -0.00186 0.00026 -0.00144 0.00059 -0.00234 -0.00031 0.00476 0.00315 0.00321 0.00287 0.00126 0.00132 -0.00175 -0.00022 -0.00145 0.00031 0.00141 0.00063 -0.00264 -0.00317 0.00029 -0.00297 -0.00350 -0.00001 0.00021 -0.00014 -0.00043 0.00044 0.00047 -0.00133 -0.00159 0.00004 -0.00046 -0.00005 0.00009 0.00002 0.00001 0.00198 -0.00002 -0.00029 -0.00057 0.00235 -0.00014 -0.00002 0.00072 0.00000 -0.00008 0.00003 -0.00005 0.00013 -0.00004 -0.00001 -0.00034 -0.00004 0.00028 0.00005 0.00001 0.00005 -0.00048 -0.00023 -0.00030 -0.00063 -0.00027 0.00088 -0.00037 0.00141 -0.00151 -0.00076 0.00038 -0.00006 0.00164 -0.00025 -0.00014 0.00004 -0.00037 -0.00141 -0.00190 -0.00000 0.00011 0.00003 0.00058 0.00193 -0.00227 0.00376 -0.00201 -0.00248 -0.00121 0.00116 -0.00004 0.00029 0.00023 -0.00097 -0.00075 0.00071 -0.00027 0.00001 -0.00006 0.00026 0.00029 -0.00131 0.00136 -0.00006 -0.00052 -0.00004 0.00052 -0.00168 -0.00054 -0.00143 -0.00029 -0.00152 -0.00038 -0.00101 -0.00025 0.00122 -0.00005 0.00072 0.00219 0.00055 0.00074 -0.00022 -0.00004 -0.00001 -0.00003 0.00081 0.00080 0.00085 0.00083 -0.00065 -0.00027 0.00020 0.00057 -0.00311 -0.00168 0.00044 -0.00328 -0.00186 0.00026 -0.00144 0.00059 -0.00234 -0.00031 0.00476 0.00315 0.00321 0.00287 0.00126 0.00132 -0.00175 -0.00022 -0.00145 0.00031 0.00141 0.00063 -0.00264 -0.00317 0.00029 -0.00297 -0.00350 2.66770 2.65080 2.63187 2.84478 1.93242 1.92080 2.92311 2.98291 1.85212 3.44892 1.85741 3.38310 1.82470 1.87543 3.54162 1.82563 1.87860 3.28385 3.22502 1.84431 1.82460 3.34167 1.83011 1.86302 1.83376 1.84509 3.34522 1.86542 1.82448 1.90909 1.92081 1.93013 1.94999 1.86867 1.88458 2.01508 2.04033 1.86305 2.02942 1.73743 1.67071 1.87274 2.30636 1.75809 1.97991 1.77154 1.86608 1.72987 1.81938 1.74072 1.82755 1.94034 1.84562 1.69656 1.81720 1.82825 1.79389 1.70018 1.72605 2.77769 1.95000 1.72517 2.06729 1.81947 2.00488 1.85138 3.05630 3.02311 2.96335 3.11153 2.92563 2.91523 3.14722 2.96035 3.12612 2.99232 3.21435 3.15035 3.31478 3.17673 3.12764 3.08240 1.31687 -0.89660 -0.76164 -2.97510 -2.86382 1.20590 -2.19298 2.12039 0.34978 1.86305 -0.10676 -1.87737 1.98942 -0.01965 -2.02729 2.24682 -1.61086 0.22255 2.56878 -1.88100 0.06289 1.89629 0.41632 -1.43201 -1.62528 2.80957 1.85049 -0.02681 -1.99407 0.09486 -1.78244 2.53349 0.13130 -1.64101 2.10627 0.33396 -2.23910 -0.39837 1.62197 -0.26298 1.57774 -2.68510 0.68435 3.01776 -1.07624 -0.77621 0.96483 1.66354 -0.31185 -2.46512 -0.14293 -2.11832 2.01160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.005209 0.001703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.420340e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.1862652344 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0307666228 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.411687 0.000000 1.402634 2.296911 0.000000 1.392799 2.298117 2.313746 0.000000 1.505622 2.398643 2.339619 2.345443 0.000000 2.153293 2.819715 2.532220 3.255700 1.022359 0.000000 2.164426 2.670480 3.265981 2.731025 1.016197 1.636186 0.000000 4.679165 4.205957 5.411162 5.720478 3.873108 3.441300 3.414620 0.000000 4.409843 3.336284 4.765676 5.580640 4.557778 4.220721 4.570813 2.988845 0.000000 3.586924 3.668281 4.785019 3.969296 2.584298 2.942696 1.579327 2.970494 4.844286 0.000000 4.259260 4.516590 5.440815 4.441291 3.157993 3.551405 2.186003 3.688099 5.791749 0.965580 0.000000 3.492965 3.862663 3.475146 4.730140 2.567585 1.547547 2.987380 3.190926 4.053759 3.882963 4.480083 0.000000 4.092921 4.668920 3.882574 5.239687 3.105443 2.125977 3.597518 3.988552 4.962407 4.522248 4.979211 0.966093 0.000000 3.975741 3.956737 5.014856 4.626081 2.852531 2.858981 1.999990 2.124965 4.445587 0.992432 1.577297 3.403914 4.056970 0.000000 3.438076 3.635838 3.159577 4.782704 2.932439 1.998985 3.497355 3.525427 3.591556 4.503965 5.210393 0.994270 1.575149 4.070318 0.000000 4.723847 4.539809 5.430558 5.721317 3.647660 3.149647 3.166792 0.980079 3.814225 2.706252 3.256142 2.842817 3.493041 1.738040 3.430235 0.000000 4.243983 4.223161 4.751948 5.355307 3.144894 2.442247 2.923986 1.544144 3.704534 2.970974 3.564561 1.880901 2.535858 2.132526 2.515290 0.976043 0.000000 4.455608 3.417678 4.543663 5.660414 4.816948 4.451739 5.020462 3.829264 0.982924 5.536970 6.492553 4.234249 5.077355 5.192342 3.566616 4.567329 4.290202 0.000000 4.248078 3.058759 4.386884 5.311679 4.881676 4.704310 5.095706 4.386815 1.542846 5.666064 6.630759 4.773104 5.635328 5.482018 4.113464 5.136747 4.894217 0.965547 0.000000 3.623095 3.491562 2.985547 4.969696 3.819072 3.174295 4.495138 4.495939 3.238857 5.600446 6.423090 2.683203 3.175298 5.289261 1.705362 4.711594 3.932152 2.753796 3.160998 0.000000 2.908877 2.946236 2.089117 4.182573 3.373745 2.931682 4.165498 4.858585 3.622960 5.441625 6.244636 2.905079 3.384955 5.300548 2.065599 5.037927 4.267342 3.149425 3.290213 0.968451 0.000000 3.710239 3.199815 3.367283 5.053877 3.990928 3.439970 4.501239 4.066115 2.312643 5.421627 6.313948 3.054517 3.741362 5.090082 2.168065 4.475995 3.850183 1.767952 2.233618 0.985912 1.547884 0.000000 3.775196 2.839625 5.000529 4.161820 3.833492 4.244762 3.226050 3.413047 3.560261 2.807681 3.593313 5.102004 6.009323 3.096043 5.212947 3.950162 4.283208 4.256898 4.032614 5.523820 5.351890 4.932610 0.000000 2.962437 1.912592 4.140278 3.403583 3.310696 3.773493 2.927950 3.656989 3.297805 3.016832 3.869109 4.731578 5.635447 3.357131 4.726122 4.163307 4.276671 3.814934 3.480189 4.863534 4.580692 4.317250 0.970366 0.000000 3.633555 3.037163 4.932711 3.977352 3.354644 3.801010 2.566659 3.125373 4.012407 1.873097 2.619973 4.730966 5.575758 2.278423 5.020725 3.443401 3.814772 4.745253 4.651930 5.618472 5.440488 5.156672 0.976404 1.521238 0.000000 4.817671 3.843858 5.563529 5.823708 4.563688 4.323020 4.188835 1.825333 1.790214 3.865821 4.729877 4.278988 5.201883 3.360280 4.227972 2.793661 3.146586 2.772848 3.156971 4.528755 4.859908 3.769160 2.746003 2.986456 3.020041 0.000000 4.376897 3.350093 5.311910 5.210960 4.223095 4.206970 3.744089 2.206269 2.247972 3.341917 4.217345 4.512715 5.458977 3.068414 4.525407 3.053160 3.442164 3.160312 3.276173 4.828009 4.970161 4.100692 1.770143 2.125157 2.148188 0.987159 0.000000 5.744575 4.705831 6.503309 6.698302 5.504595 5.272096 5.070519 2.439394 2.363739 4.563465 5.360757 5.158335 6.054939 4.039138 5.104921 3.401512 3.893729 3.304366 3.670946 5.344702 5.731923 4.532338 3.246980 3.649443 3.598610 0.965478 1.560310 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8825,-.4725,-.3581;-.934,-.1171,-1.3414;-2.6684,.6458,-.043;-2.6589,-1.5383,-.8065;-1.1942,-.9005,.9107;-.8017,-.1437,1.4751;-.4698,-1.608,.8249;2.5979,-.1131,.9423;1.8054,1.7838,-1.2271;.8337,-2.4996,.8161;.8018,-3.3096,1.3408;-.0917,.9822,2.2645;-.4876,1.1551,3.1286;1.4613,-1.8786,1.2692;-.2831,1.7743,1.6948;2.3134,-.4643,1.812;1.5564,.0986,2.0625;1.2155,2.5377,-1.4504;.7583,2.2615,-2.2547;-.7364,2.8647,.4644;-1.5003,2.3687,.1354;-.0441,2.7476,-.2277;1.3742,-1.7001,-1.8205;.5496,-1.193,-1.8882;1.2618,-2.1839,-.9799;2.8377,.3859,-.797;2.4039,-.383,-1.2388;3.7366,.4233,-1.1472; 0.5849646 0.4951883 0.4225645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559167743022 -936.559167743 1 9.335030547538e+02 -4.127649835773e+03 1.303420674707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.95D+01 1.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.00D+00 1.39D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.30D-02 2.06D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.26D-04 9.60D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.56D-07 3.27D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.30D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.51D-13 3.34D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.67D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.572 -0.957 106.834 0.059 0.422 103.565 98.618 -0.859 100.207 -0.308 0.356 97.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7901.200S Fri May 5 10:55:50 2023 -24.65511 -24.65431 -24.65029 -19.17270 -19.14143 -19.14106 -19.13218 -19.12459 -19.12426 -19.12314 -19.11818 -6.87457 -1.21151 -1.16803 -1.16573 -1.07207 -1.03167 -1.03100 -1.02323 -1.01489 -1.01054 -1.00186 -0.99931 -0.60063 -0.58646 -0.55362 -0.54765 -0.54345 -0.53997 -0.53454 -0.53136 -0.52802 -0.52352 -0.51097 -0.50365 -0.45424 -0.43706 -0.42869 -0.42567 -0.41889 -0.41490 -0.40912 -0.40362 -0.39964 -0.39643 -0.38585 -0.38050 -0.37794 -0.36757 -0.34510 -0.34010 -0.33093 -0.32487 -0.32415 -0.32170 -0.32084 -0.00503 0.02430 0.02499 0.02699 0.05902 0.07026 0.07270 0.08068 0.09221 0.11077 0.11374 0.12061 0.12922 0.13065 0.13700 0.14879 0.15240 0.16120 0.16874 0.17402 0.17650 0.18030 0.19326 0.19493 0.19840 0.20404 0.20574 0.20855 0.21643 0.22663 0.22953 0.23605 0.24127 0.24696 0.24938 0.26017 0.26198 0.26545 0.26845 0.27533 0.27579 0.28197 0.28333 0.29148 0.29476 0.29591 0.30125 0.30383 0.31372 0.32018 0.32961 0.33323 0.34131 0.34603 0.37250 0.37826 0.39255 0.41714 0.42586 0.43390 0.44844 0.46326 0.46516 0.47524 0.48608 0.49502 0.50580 0.51767 0.53165 0.53548 0.54207 0.55317 0.55882 0.56646 0.57144 0.58411 0.59119 0.59359 0.61249 0.62678 0.64159 0.64948 0.66314 0.66652 0.67405 0.70011 0.71205 0.77501 0.92619 0.93279 0.95611 0.96836 0.97539 0.98538 0.99229 0.99950 1.01033 1.01299 1.01989 1.03425 1.03644 1.05276 1.05909 1.07323 1.07631 1.08336 1.09826 1.10841 1.11873 1.12182 1.14128 1.15028 1.16262 1.19504 1.22481 1.24855 1.25759 1.26912 1.28748 1.29546 1.30221 1.30923 1.32325 1.32622 1.34393 1.34784 1.35890 1.36516 1.37195 1.38592 1.39051 1.39962 1.40595 1.42173 1.42979 1.43365 1.45148 1.45646 1.46901 1.48063 1.48826 1.49355 1.50310 1.51082 1.52593 1.53996 1.57091 1.58253 1.59373 1.61108 1.62901 1.63445 1.65680 1.66149 1.68221 1.70750 1.72158 1.73843 1.77602 1.77769 1.79753 1.80482 1.81939 1.83731 1.87286 1.95743 2.00395 2.01938 2.02995 2.03786 2.05134 2.06192 2.11162 2.12814 2.19227 2.23351 2.25851 2.27591 2.28727 2.30238 2.34394 2.36265 2.36755 2.39331 2.41147 2.43358 2.45356 2.47628 2.58192 2.59079 2.62650 2.66124 2.68740 2.69591 2.70500 2.71279 2.72036 2.75614 2.77579 2.80777 2.82533 2.84094 2.87981 2.90556 3.07672 3.08105 3.09261 3.09726 3.09952 3.11100 3.12016 3.13718 3.14369 3.14926 3.15416 3.16237 3.18057 3.19111 3.22713 3.27515 3.29785 3.30823 3.32220 3.33785 3.34205 3.34770 3.38982 3.46181 3.63606 3.68578 3.69875 3.70225 3.71262 3.73609 3.74475 3.77217 3.79262 3.79937 3.80248 3.80943 3.83082 3.83672 3.88069 3.88832 3.90944 3.91467 3.92010 3.92312 3.93742 3.94486 3.95633 3.96477 3.97108 4.08405 4.24027 4.25519 4.38457 4.63950 4.65022 5.00882 5.02394 5.02797 5.02894 5.05168 5.05789 5.07482 5.11250 5.37810 5.39811 5.41207 5.43700 5.44239 5.46431 5.48362 5.53789 5.64073 5.64747 5.66163 5.67438 5.67830 5.69110 5.72531 5.74512 6.30727 6.32610 6.33874 6.39899 6.41675 6.43778 6.47471 6.59814 6.63697 14.54303 49.88587 49.90941 49.91414 49.92275 49.92592 49.93434 49.94147 49.97373 66.82500 66.83529 66.84810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970041 -0.426763 -0.431828 -0.385625 -0.858973 0.582431 0.550119 0.383455 0.399594 -0.799051 0.366800 -0.813323 0.350841 0.423317 0.448601 -0.736877 0.378082 -0.696177 0.296482 -0.736575 0.312585 0.426526 -0.639055 0.288744 0.352800 -0.764488 0.416985 0.341328 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.970041 -0.426763 -0.431828 -0.385625 0.273577 -0.008933 -0.013881 0.024661 -0.000101 0.002535 0.002490 -0.006174 0.00000 1.90289203e+00 -1.09081961e+00 1.64418730e+00 1.04572017e+02 -9.56611790e-01 1.06833844e+02 5.94508917e-02 4.21646876e-01 1.03565015e+02 -14.7095 -0.0010 0.0002 0.0010 13.9436 18.0529 34.6461 50.7322 51.5474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6162 50.5718 51.4616 61.9168 63.6676 71.9249 79.5966 96.9155 101.5340 112.0876 145.6008 170.1018 183.6883 192.2268 197.6815 212.0265 220.9659 232.9588 241.5366 247.2960 267.8718 279.6812 289.9685 326.4907 355.8659 371.5696 377.3592 385.1186 412.5555 431.3501 443.8036 472.7094 485.0000 500.3695 509.4850 510.5086 527.6903 539.0059 561.4991 614.5135 668.5617 689.2312 720.2790 738.2177 809.6754 846.0318 886.3880 908.4281 918.0781 983.4418 995.6906 1035.4897 1138.1989 1272.6926 1598.6370 1601.8666 1604.4627 1629.0607 1640.5061 1644.8103 1648.0080 1729.0809 2654.3781 2855.5922 3206.4694 3252.1884 3335.7264 3377.5874 3448.6747 3505.0918 3589.4637 3599.0955 3735.5567 3765.5498 3817.8117 3825.1213 3825.1552 3828.2410 7.7741 5.7436 9.5522 6.5546 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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) 0 1-A -936.5591677 1.123E-9 2.877E-5 0.2113213 0.2343173 -936.3248505 -936.3239063 -936.398992 -4.7149211,-9.466266,14.181187,6.3734189,0.8022338,-2.2240414 C01 [X(B1F3H16O8)] 0.8769892 2.1899071 1.3962215 2.2709994 -0.0582737 0.0118947 -0.0002349 2.4036478 0.0513638 -0.0514688 0.0807526 2.3616514 -0.6502341 -0.0834487 0.0466974 -0.0883131 -0.8268171 0.3138422 0.0679562 0.2974082 -1.1806533 -1.2094554 -0.249554 0.0415429 -0.2341319 -0.7908232 0.0289311 0.0505473 0.0327555 -0.6008142 -0.962694 0.3823857 -0.0070814 0.3496364 -0.9472188 -0.0041337 -0.0031747 -0.0087443 -0.5952717 -1.3803864 -0.0837551 0.0474521 -0.0384982 -1.3751371 -0.3811318 0.0958467 -0.3922277 -1.0365391 1.1757021 -0.5781245 -0.2712429 -0.5542126 0.7361586 0.1490337 -0.2705377 0.1463223 0.477107 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16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3082,-1.9257,.2617;.3252,-1.2377,-.9709;-.941,-2.5395,.4355;1.3481,-2.8511,.3067;.4914,-.9649,1.4064;-.327,-.3989,1.641;1.2817,-.3284,1.3507;.1921,2.7511,.3563;-1.1942,1.5476,-2.0023;2.301,.8761,1.284;2.9464,.9307,2.0001;-1.5168,.5522,1.9141;-1.9446,.3987,2.7666;1.6693,1.6331,1.3972;-2.1614,.2696,1.2118;.2804,2.6758,1.3295;-.4153,2.0411,1.5857;-1.9364,.9656,-2.279;-1.5287,.3044,-2.8525;-2.9621,-.4158,-.1288;-2.4979,-1.2658,-.1284;-2.594,.0708,-.9033;2.2484,.7777,-1.5215;1.6764,-.0062,-1.5325;2.4926,.8536,-.5791;.1704,2.5717,-1.46;.9652,1.9961,-1.5672;.331,3.3534,-2.0034; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.1862652344 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0307666228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411687 0.000000 1.402634 2.296911 0.000000 1.392799 2.298117 2.313746 0.000000 1.505622 2.398643 2.339619 2.345443 0.000000 2.153293 2.819715 2.532220 3.255700 1.022359 0.000000 2.164426 2.670480 3.265981 2.731025 1.016197 1.636186 0.000000 4.679165 4.205957 5.411162 5.720478 3.873108 3.441300 3.414620 0.000000 4.409843 3.336284 4.765676 5.580640 4.557778 4.220721 4.570813 2.988845 0.000000 3.586924 3.668281 4.785019 3.969296 2.584298 2.942696 1.579327 2.970494 4.844286 0.000000 4.259260 4.516590 5.440815 4.441291 3.157993 3.551405 2.186003 3.688099 5.791749 0.965580 0.000000 3.492965 3.862663 3.475146 4.730140 2.567585 1.547547 2.987380 3.190926 4.053759 3.882963 4.480083 0.000000 4.092921 4.668920 3.882574 5.239687 3.105443 2.125977 3.597518 3.988552 4.962407 4.522248 4.979211 0.966093 0.000000 3.975741 3.956737 5.014856 4.626081 2.852531 2.858981 1.999990 2.124965 4.445587 0.992432 1.577297 3.403914 4.056970 0.000000 3.438076 3.635838 3.159577 4.782704 2.932439 1.998985 3.497355 3.525427 3.591556 4.503965 5.210393 0.994270 1.575149 4.070318 0.000000 4.723847 4.539809 5.430558 5.721317 3.647660 3.149647 3.166792 0.980079 3.814225 2.706252 3.256142 2.842817 3.493041 1.738040 3.430235 0.000000 4.243983 4.223161 4.751948 5.355307 3.144894 2.442247 2.923986 1.544144 3.704534 2.970974 3.564561 1.880901 2.535858 2.132526 2.515290 0.976043 0.000000 4.455608 3.417678 4.543663 5.660414 4.816948 4.451739 5.020462 3.829264 0.982924 5.536970 6.492553 4.234249 5.077355 5.192342 3.566616 4.567329 4.290202 0.000000 4.248078 3.058759 4.386884 5.311679 4.881676 4.704310 5.095706 4.386815 1.542846 5.666064 6.630759 4.773104 5.635328 5.482018 4.113464 5.136747 4.894217 0.965547 0.000000 3.623095 3.491562 2.985547 4.969696 3.819072 3.174295 4.495138 4.495939 3.238857 5.600446 6.423090 2.683203 3.175298 5.289261 1.705362 4.711594 3.932152 2.753796 3.160998 0.000000 2.908877 2.946236 2.089117 4.182573 3.373745 2.931682 4.165498 4.858585 3.622960 5.441625 6.244636 2.905079 3.384955 5.300548 2.065599 5.037927 4.267342 3.149425 3.290213 0.968451 0.000000 3.710239 3.199815 3.367283 5.053877 3.990928 3.439970 4.501239 4.066115 2.312643 5.421627 6.313948 3.054517 3.741362 5.090082 2.168065 4.475995 3.850183 1.767952 2.233618 0.985912 1.547884 0.000000 3.775196 2.839625 5.000529 4.161820 3.833492 4.244762 3.226050 3.413047 3.560261 2.807681 3.593313 5.102004 6.009323 3.096043 5.212947 3.950162 4.283208 4.256898 4.032614 5.523820 5.351890 4.932610 0.000000 2.962437 1.912592 4.140278 3.403583 3.310696 3.773493 2.927950 3.656989 3.297805 3.016832 3.869109 4.731578 5.635447 3.357131 4.726122 4.163307 4.276671 3.814934 3.480189 4.863534 4.580692 4.317250 0.970366 0.000000 3.633555 3.037163 4.932711 3.977352 3.354644 3.801010 2.566659 3.125373 4.012407 1.873097 2.619973 4.730966 5.575758 2.278423 5.020725 3.443401 3.814772 4.745253 4.651930 5.618472 5.440488 5.156672 0.976404 1.521238 0.000000 4.817671 3.843858 5.563529 5.823708 4.563688 4.323020 4.188835 1.825333 1.790214 3.865821 4.729877 4.278988 5.201883 3.360280 4.227972 2.793661 3.146586 2.772848 3.156971 4.528755 4.859908 3.769160 2.746003 2.986456 3.020041 0.000000 4.376897 3.350093 5.311910 5.210960 4.223095 4.206970 3.744089 2.206269 2.247972 3.341917 4.217345 4.512715 5.458977 3.068414 4.525407 3.053160 3.442164 3.160312 3.276173 4.828009 4.970161 4.100692 1.770143 2.125157 2.148188 0.987159 0.000000 5.744575 4.705831 6.503309 6.698302 5.504595 5.272096 5.070519 2.439394 2.363739 4.563465 5.360757 5.158335 6.054939 4.039138 5.104921 3.401512 3.893729 3.304366 3.670946 5.344702 5.731923 4.532338 3.246980 3.649443 3.598610 0.965478 1.560310 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8825,-.4725,-.3581;-.934,-.1171,-1.3414;-2.6684,.6458,-.043;-2.6589,-1.5383,-.8065;-1.1942,-.9005,.9107;-.8017,-.1437,1.4751;-.4698,-1.608,.8249;2.5979,-.1131,.9423;1.8054,1.7838,-1.2271;.8337,-2.4996,.8161;.8018,-3.3096,1.3408;-.0917,.9822,2.2645;-.4876,1.1551,3.1286;1.4613,-1.8786,1.2692;-.2831,1.7743,1.6948;2.3134,-.4643,1.812;1.5564,.0986,2.0625;1.2155,2.5377,-1.4504;.7583,2.2615,-2.2547;-.7364,2.8647,.4644;-1.5003,2.3687,.1354;-.0441,2.7476,-.2277;1.3742,-1.7001,-1.8205;.5496,-1.193,-1.8882;1.2618,-2.1839,-.9799;2.8377,.3859,-.797;2.4039,-.383,-1.2388;3.7366,.4233,-1.1472; 0.5849646 0.4951883 0.4225645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 370 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559167742976 -936.559167743 1 9.335030639697e+02 -4.127649838060e+03 1.303420667777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT112.700S Fri May 5 10:56:05 2023 -24.65511 -24.65431 -24.65029 -19.17270 -19.14143 -19.14106 -19.13218 -19.12459 -19.12426 -19.12314 -19.11818 -6.87457 -1.21151 -1.16803 -1.16573 -1.07207 -1.03167 -1.03100 -1.02323 -1.01489 -1.01054 -1.00186 -0.99931 -0.60063 -0.58646 -0.55362 -0.54765 -0.54345 -0.53997 -0.53454 -0.53136 -0.52802 -0.52352 -0.51097 -0.50365 -0.45424 -0.43706 -0.42869 -0.42567 -0.41889 -0.41490 -0.40912 -0.40362 -0.39964 -0.39643 -0.38585 -0.38050 -0.37794 -0.36757 -0.34510 -0.34010 -0.33093 -0.32487 -0.32415 -0.32170 -0.32084 -0.00503 0.02430 0.02499 0.02699 0.05902 0.07026 0.07270 0.08068 0.09221 0.11077 0.11374 0.12061 0.12922 0.13065 0.13700 0.14879 0.15240 0.16120 0.16874 0.17402 0.17650 0.18030 0.19326 0.19493 0.19840 0.20404 0.20574 0.20855 0.21643 0.22663 0.22953 0.23605 0.24127 0.24696 0.24938 0.26017 0.26198 0.26545 0.26845 0.27533 0.27579 0.28197 0.28333 0.29148 0.29476 0.29591 0.30125 0.30383 0.31372 0.32018 0.32961 0.33323 0.34131 0.34603 0.37250 0.37826 0.39255 0.41714 0.42586 0.43390 0.44844 0.46326 0.46516 0.47524 0.48608 0.49502 0.50580 0.51767 0.53165 0.53548 0.54207 0.55317 0.55882 0.56646 0.57144 0.58411 0.59119 0.59359 0.61249 0.62678 0.64159 0.64948 0.66314 0.66652 0.67405 0.70011 0.71205 0.77501 0.92619 0.93279 0.95611 0.96836 0.97539 0.98538 0.99229 0.99950 1.01033 1.01299 1.01989 1.03425 1.03644 1.05276 1.05909 1.07323 1.07631 1.08336 1.09826 1.10841 1.11873 1.12182 1.14128 1.15028 1.16262 1.19504 1.22481 1.24855 1.25759 1.26912 1.28748 1.29546 1.30221 1.30923 1.32325 1.32622 1.34393 1.34784 1.35890 1.36516 1.37195 1.38592 1.39051 1.39962 1.40595 1.42173 1.42979 1.43365 1.45148 1.45646 1.46901 1.48063 1.48826 1.49355 1.50310 1.51082 1.52593 1.53996 1.57091 1.58253 1.59373 1.61108 1.62901 1.63445 1.65680 1.66149 1.68221 1.70750 1.72158 1.73843 1.77602 1.77769 1.79753 1.80482 1.81939 1.83731 1.87286 1.95743 2.00395 2.01938 2.02995 2.03786 2.05134 2.06192 2.11162 2.12814 2.19227 2.23351 2.25851 2.27591 2.28727 2.30238 2.34394 2.36265 2.36755 2.39331 2.41147 2.43358 2.45356 2.47628 2.58192 2.59079 2.62650 2.66124 2.68740 2.69591 2.70500 2.71279 2.72036 2.75614 2.77579 2.80777 2.82533 2.84094 2.87981 2.90556 3.07672 3.08105 3.09261 3.09726 3.09952 3.11100 3.12016 3.13718 3.14369 3.14926 3.15416 3.16237 3.18057 3.19111 3.22713 3.27515 3.29785 3.30823 3.32220 3.33785 3.34205 3.34770 3.38982 3.46181 3.63606 3.68578 3.69875 3.70225 3.71262 3.73609 3.74475 3.77217 3.79262 3.79937 3.80248 3.80943 3.83082 3.83672 3.88069 3.88832 3.90944 3.91467 3.92010 3.92312 3.93742 3.94486 3.95633 3.96477 3.97108 4.08405 4.24027 4.25519 4.38457 4.63950 4.65022 5.00882 5.02394 5.02796 5.02893 5.05168 5.05789 5.07482 5.11250 5.37810 5.39811 5.41207 5.43700 5.44239 5.46431 5.48362 5.53789 5.64073 5.64747 5.66163 5.67438 5.67830 5.69110 5.72531 5.74512 6.30727 6.32610 6.33874 6.39899 6.41675 6.43778 6.47471 6.59814 6.63697 14.54303 49.88587 49.90941 49.91414 49.92275 49.92592 49.93434 49.94147 49.97373 66.82500 66.83529 66.84810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970042 -0.426763 -0.431828 -0.385625 -0.858973 0.582431 0.550119 0.383456 0.399594 -0.799051 0.366800 -0.813323 0.350841 0.423318 0.448601 -0.736877 0.378082 -0.696177 0.296482 -0.736575 0.312585 0.426526 -0.639055 0.288744 0.352800 -0.764488 0.416985 0.341329 -0.00000 4.8367 -2.7726 4.1791 6.9675 -87.2744 -84.4317 -67.0853 -5.6739 -11.1215 -9.5587 -7.6773 -4.8345 12.5118 -5.6739 -11.1215 -9.5587 74.1330 -99.1639 31.0952 3.1577 16.4219 -22.2950 -23.3933 25.1796 34.6733 -2.2840 -1406.2738 -1331.3395 -693.0918 -6.9394 -148.5462 -56.7871 -99.9979 -56.1959 -17.7174 -503.7856 -425.1305 -321.8539 -13.7399 50.5005 2.3272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591677 RMSD=1.421e-09 Dipole=0.876989,2.1899071,1.3962213 Quadrupole=-4.7149204,-9.4662663,14.1811867,6.3734207,0.8022322,-2.2240412 PG=C01 [X(B1F3H16O8)] 0 0.3081832065 -1.9256657332 0.2617370634 0 0.3252350249 -1.2377408507 -0.9708729429 0 -0.9409661061 -2.5395144009 0.4355130605 0 1.3480745532 -2.8511366585 0.3066616928 0 0.4914460123 -0.9649056464 1.4063996448 0 -0.3270129893 -0.3989424398 1.6409811654 0 1.281678845 -0.3284384587 1.3507319579 0 0.1920761659 2.7511015504 0.3563341044 0 -1.1942151811 1.5476261603 -2.0022757557 0 2.300985721 0.8760685199 1.2840121426 0 2.9464332815 0.9307479983 2.000080021 0 -1.5168015299 0.5522181358 1.9141077545 0 -1.944565563 0.3986972011 2.7666251058 0 1.6692857149 1.6330819217 1.397180004 0 -2.1613712674 0.269557168 1.2118221181 0 0.2804485466 2.6758352181 1.3295145149 0 -0.4153414606 2.0410800407 1.5856810945 0 -1.9363618413 0.9655666319 -2.2789792233 0 -1.528687925 0.3044278487 -2.8525453619 0 -2.962079491 -0.4158170452 -0.1288453987 0 -2.4978538242 -1.265752808 -0.1284398513 0 -2.5940244515 0.0707608268 -0.9033132818 0 2.2483752865 0.7776660179 -1.5214505272 0 1.6764345711 -0.0061518759 -1.5325284327 0 2.4925635824 0.853569885 -0.5791263382 0 0.1703630162 2.5717183062 -1.4600338206 0 0.9651650718 1.9961427578 -1.5672025626 0 0.3310492145 3.3534032851 -2.0034456805 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3082,-1.9257,.2617;.3252,-1.2377,-.9709;-.941,-2.5395,.4355;1.3481,-2.8511,.3067;.4914,-.9649,1.4064;-.327,-.3989,1.641;1.2817,-.3284,1.3507;.1921,2.7511,.3563;-1.1942,1.5476,-2.0023;2.301,.8761,1.284;2.9464,.9307,2.0001;-1.5168,.5522,1.9141;-1.9446,.3987,2.7666;1.6693,1.6331,1.3972;-2.1614,.2696,1.2118;.2804,2.6758,1.3295;-.4153,2.0411,1.5857;-1.9364,.9656,-2.279;-1.5287,.3044,-2.8525;-2.9621,-.4158,-.1288;-2.4979,-1.2658,-.1284;-2.594,.0708,-.9033;2.2484,.7777,-1.5215;1.6764,-.0062,-1.5325;2.4926,.8536,-.5791;.1704,2.5717,-1.46;.9652,1.9961,-1.5672;.331,3.3534,-2.0034; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.1862652344 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0307666228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411687 0.000000 1.402634 2.296911 0.000000 1.392799 2.298117 2.313746 0.000000 1.505622 2.398643 2.339619 2.345443 0.000000 2.153293 2.819715 2.532220 3.255700 1.022359 0.000000 2.164426 2.670480 3.265981 2.731025 1.016197 1.636186 0.000000 4.679165 4.205957 5.411162 5.720478 3.873108 3.441300 3.414620 0.000000 4.409843 3.336284 4.765676 5.580640 4.557778 4.220721 4.570813 2.988845 0.000000 3.586924 3.668281 4.785019 3.969296 2.584298 2.942696 1.579327 2.970494 4.844286 0.000000 4.259260 4.516590 5.440815 4.441291 3.157993 3.551405 2.186003 3.688099 5.791749 0.965580 0.000000 3.492965 3.862663 3.475146 4.730140 2.567585 1.547547 2.987380 3.190926 4.053759 3.882963 4.480083 0.000000 4.092921 4.668920 3.882574 5.239687 3.105443 2.125977 3.597518 3.988552 4.962407 4.522248 4.979211 0.966093 0.000000 3.975741 3.956737 5.014856 4.626081 2.852531 2.858981 1.999990 2.124965 4.445587 0.992432 1.577297 3.403914 4.056970 0.000000 3.438076 3.635838 3.159577 4.782704 2.932439 1.998985 3.497355 3.525427 3.591556 4.503965 5.210393 0.994270 1.575149 4.070318 0.000000 4.723847 4.539809 5.430558 5.721317 3.647660 3.149647 3.166792 0.980079 3.814225 2.706252 3.256142 2.842817 3.493041 1.738040 3.430235 0.000000 4.243983 4.223161 4.751948 5.355307 3.144894 2.442247 2.923986 1.544144 3.704534 2.970974 3.564561 1.880901 2.535858 2.132526 2.515290 0.976043 0.000000 4.455608 3.417678 4.543663 5.660414 4.816948 4.451739 5.020462 3.829264 0.982924 5.536970 6.492553 4.234249 5.077355 5.192342 3.566616 4.567329 4.290202 0.000000 4.248078 3.058759 4.386884 5.311679 4.881676 4.704310 5.095706 4.386815 1.542846 5.666064 6.630759 4.773104 5.635328 5.482018 4.113464 5.136747 4.894217 0.965547 0.000000 3.623095 3.491562 2.985547 4.969696 3.819072 3.174295 4.495138 4.495939 3.238857 5.600446 6.423090 2.683203 3.175298 5.289261 1.705362 4.711594 3.932152 2.753796 3.160998 0.000000 2.908877 2.946236 2.089117 4.182573 3.373745 2.931682 4.165498 4.858585 3.622960 5.441625 6.244636 2.905079 3.384955 5.300548 2.065599 5.037927 4.267342 3.149425 3.290213 0.968451 0.000000 3.710239 3.199815 3.367283 5.053877 3.990928 3.439970 4.501239 4.066115 2.312643 5.421627 6.313948 3.054517 3.741362 5.090082 2.168065 4.475995 3.850183 1.767952 2.233618 0.985912 1.547884 0.000000 3.775196 2.839625 5.000529 4.161820 3.833492 4.244762 3.226050 3.413047 3.560261 2.807681 3.593313 5.102004 6.009323 3.096043 5.212947 3.950162 4.283208 4.256898 4.032614 5.523820 5.351890 4.932610 0.000000 2.962437 1.912592 4.140278 3.403583 3.310696 3.773493 2.927950 3.656989 3.297805 3.016832 3.869109 4.731578 5.635447 3.357131 4.726122 4.163307 4.276671 3.814934 3.480189 4.863534 4.580692 4.317250 0.970366 0.000000 3.633555 3.037163 4.932711 3.977352 3.354644 3.801010 2.566659 3.125373 4.012407 1.873097 2.619973 4.730966 5.575758 2.278423 5.020725 3.443401 3.814772 4.745253 4.651930 5.618472 5.440488 5.156672 0.976404 1.521238 0.000000 4.817671 3.843858 5.563529 5.823708 4.563688 4.323020 4.188835 1.825333 1.790214 3.865821 4.729877 4.278988 5.201883 3.360280 4.227972 2.793661 3.146586 2.772848 3.156971 4.528755 4.859908 3.769160 2.746003 2.986456 3.020041 0.000000 4.376897 3.350093 5.311910 5.210960 4.223095 4.206970 3.744089 2.206269 2.247972 3.341917 4.217345 4.512715 5.458977 3.068414 4.525407 3.053160 3.442164 3.160312 3.276173 4.828009 4.970161 4.100692 1.770143 2.125157 2.148188 0.987159 0.000000 5.744575 4.705831 6.503309 6.698302 5.504595 5.272096 5.070519 2.439394 2.363739 4.563465 5.360757 5.158335 6.054939 4.039138 5.104921 3.401512 3.893729 3.304366 3.670946 5.344702 5.731923 4.532338 3.246980 3.649443 3.598610 0.965478 1.560310 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8825,-.4725,-.3581;-.934,-.1171,-1.3414;-2.6684,.6458,-.043;-2.6589,-1.5383,-.8065;-1.1942,-.9005,.9107;-.8017,-.1437,1.4751;-.4698,-1.608,.8249;2.5979,-.1131,.9423;1.8054,1.7838,-1.2271;.8337,-2.4996,.8161;.8018,-3.3096,1.3408;-.0917,.9822,2.2645;-.4876,1.1551,3.1286;1.4613,-1.8786,1.2692;-.2831,1.7743,1.6948;2.3134,-.4643,1.812;1.5564,.0986,2.0625;1.2155,2.5377,-1.4504;.7583,2.2615,-2.2547;-.7364,2.8647,.4644;-1.5003,2.3687,.1354;-.0441,2.7476,-.2277;1.3742,-1.7001,-1.8205;.5496,-1.193,-1.8882;1.2618,-2.1839,-.9799;2.8377,.3859,-.797;2.4039,-.383,-1.2388;3.7366,.4233,-1.1472; 0.5849646 0.4951883 0.4225645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.79D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 370 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559167742976 -936.559167743 1 9.335030639697e+02 -4.127649838060e+03 1.303420667777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7766 159.43 0.0479 0.000 55 57 0.57680 55 58 0.15179 56 57 0.32203 -936.273381815 2 Singlet-A 7.8252 158.44 0.0234 0.000 54 57 -0.14801 55 57 -0.34171 56 57 0.57246 3 Singlet-A 7.8542 157.86 0.0359 0.000 53 57 -0.14714 53 58 -0.11276 54 57 0.63584 56 57 0.18194 4 Singlet-A 7.8738 157.46 0.0677 0.000 53 57 0.65968 54 57 0.14943 54 58 -0.10893 5 Singlet-A 8.0565 153.89 0.1165 0.000 52 57 0.66938 52 59 0.16242 6 Singlet-A 8.2666 149.98 0.0317 0.000 50 58 -0.10210 51 57 0.67074 51 58 -0.10393 51 60 0.10610 7 Singlet-A 8.4178 147.29 0.0902 0.000 50 57 0.66763 50 60 0.11784 51 58 -0.13283 8 Singlet-A 8.7062 142.41 0.0113 0.000 54 59 -0.11339 55 57 -0.19342 55 58 0.44043 55 59 0.25975 55 60 -0.21088 56 58 0.25281 56 59 0.14306 56 60 -0.12038 9 Singlet-A 8.7483 141.72 0.0149 0.000 53 57 -0.10018 53 58 0.14318 54 58 -0.20431 55 58 -0.24516 55 59 0.36524 55 60 -0.21745 56 58 -0.26780 56 59 0.24064 10 Singlet-A 8.7618 141.51 0.0287 0.000 55 58 -0.36186 55 59 0.12973 56 57 0.10925 56 58 0.52130 56 60 -0.17387 11 Singlet-A 8.8003 140.89 0.0077 0.000 54 59 -0.11303 55 59 -0.23689 55 60 0.17546 56 59 0.51899 56 60 -0.29073 56 61 0.11667 12 Singlet-A 8.8130 140.68 0.0070 0.000 53 57 0.10060 53 58 0.45992 54 58 0.48187 13 Singlet-A 8.8343 140.34 0.0139 0.000 53 59 -0.18620 53 60 0.11905 54 58 0.10445 54 59 0.42004 54 60 -0.26737 55 58 0.17292 56 60 -0.32807 14 Singlet-A 8.8444 140.18 0.0171 0.000 53 58 0.40285 53 59 -0.19032 54 57 0.10766 54 58 -0.39563 54 60 0.10298 55 59 -0.26308 15 Singlet-A 8.8532 140.04 0.0087 0.000 54 59 0.28389 54 60 -0.14508 55 59 -0.15021 55 60 -0.13367 56 58 0.22338 56 59 0.26410 56 60 0.43081 16 Singlet-A 8.8665 139.83 0.0140 0.000 53 57 -0.10746 53 58 0.22880 53 59 0.46063 53 60 -0.32646 54 59 0.17487 55 60 0.15383 56 60 -0.10883 17 Singlet-A 8.8919 139.44 0.0042 0.000 53 59 -0.21872 54 59 0.19260 54 60 0.17586 55 58 0.11381 55 59 0.26087 55 60 0.48440 56 59 0.11703 56 60 0.12427 18 Singlet-A 8.9298 138.84 0.0030 0.000 49 57 -0.16233 52 59 -0.25011 52 61 -0.10107 54 59 0.18367 54 60 0.48360 55 59 -0.12208 55 60 -0.23737 19 Singlet-A 8.9552 138.45 0.0007 0.000 52 59 0.19912 53 59 0.30367 53 60 0.53719 54 59 0.11112 54 60 0.12577 20 Singlet-A 8.9963 137.82 0.0228 0.000 52 57 -0.12101 52 59 0.50759 52 61 0.14812 53 59 -0.14468 53 60 -0.23438 54 59 0.18540 54 60 0.23970 PT5486S Fri May 5 11:07:32 2023 -24.65511 -24.65431 -24.65029 -19.17270 -19.14143 -19.14106 -19.13218 -19.12459 -19.12426 -19.12314 -19.11818 -6.87457 -1.21151 -1.16803 -1.16573 -1.07207 -1.03167 -1.03100 -1.02323 -1.01489 -1.01054 -1.00186 -0.99931 -0.60063 -0.58646 -0.55362 -0.54765 -0.54345 -0.53997 -0.53454 -0.53136 -0.52802 -0.52352 -0.51097 -0.50365 -0.45424 -0.43706 -0.42869 -0.42567 -0.41889 -0.41490 -0.40912 -0.40362 -0.39964 -0.39643 -0.38585 -0.38050 -0.37794 -0.36757 -0.34510 -0.34010 -0.33093 -0.32487 -0.32415 -0.32170 -0.32084 -0.00503 0.02430 0.02499 0.02699 0.05902 0.07026 0.07270 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1.40595 1.42173 1.42979 1.43365 1.45148 1.45646 1.46901 1.48063 1.48826 1.49355 1.50310 1.51082 1.52593 1.53996 1.57091 1.58253 1.59373 1.61108 1.62901 1.63445 1.65680 1.66149 1.68221 1.70750 1.72158 1.73843 1.77602 1.77769 1.79753 1.80482 1.81939 1.83731 1.87286 1.95743 2.00395 2.01938 2.02995 2.03786 2.05134 2.06192 2.11162 2.12814 2.19227 2.23351 2.25851 2.27591 2.28727 2.30238 2.34394 2.36265 2.36755 2.39331 2.41147 2.43358 2.45356 2.47628 2.58192 2.59079 2.62650 2.66124 2.68740 2.69591 2.70500 2.71279 2.72036 2.75614 2.77579 2.80777 2.82533 2.84094 2.87981 2.90556 3.07672 3.08105 3.09261 3.09726 3.09952 3.11100 3.12016 3.13718 3.14369 3.14926 3.15416 3.16237 3.18057 3.19111 3.22713 3.27515 3.29785 3.30823 3.32220 3.33785 3.34205 3.34770 3.38982 3.46181 3.63606 3.68578 3.69875 3.70225 3.71262 3.73609 3.74475 3.77217 3.79262 3.79937 3.80248 3.80943 3.83082 3.83672 3.88069 3.88832 3.90944 3.91467 3.92010 3.92312 3.93742 3.94486 3.95633 3.96477 3.97108 4.08405 4.24027 4.25519 4.38457 4.63950 4.65022 5.00882 5.02394 5.02796 5.02893 5.05168 5.05789 5.07482 5.11250 5.37810 5.39811 5.41207 5.43700 5.44239 5.46431 5.48362 5.53789 5.64073 5.64747 5.66163 5.67438 5.67830 5.69110 5.72531 5.74512 6.30727 6.32610 6.33874 6.39899 6.41675 6.43778 6.47471 6.59814 6.63697 14.54303 49.88587 49.90941 49.91414 49.92275 49.92592 49.93434 49.94147 49.97373 66.82500 66.83529 66.84810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970042 -0.426763 -0.431828 -0.385625 -0.858973 0.582431 0.550119 0.383456 0.399594 -0.799051 0.366800 -0.813323 0.350841 0.423318 0.448601 -0.736877 0.378082 -0.696177 0.296482 -0.736575 0.312585 0.426526 -0.639055 0.288744 0.352800 -0.764488 0.416985 0.341329 -0.00000 4.8367 -2.7726 4.1791 6.9675 -87.2744 -84.4317 -67.0853 -5.6739 -11.1215 -9.5587 -7.6773 -4.8345 12.5118 -5.6739 -11.1215 -9.5587 74.1330 -99.1639 31.0952 3.1577 16.4219 -22.2950 -23.3933 25.1796 34.6733 -2.2840 -1406.2738 -1331.3395 -693.0918 -6.9394 -148.5462 -56.7871 -99.9979 -56.1959 -17.7174 -503.7856 -425.1305 -321.8539 -13.7399 50.5005 2.3272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591677 RMSD=1.421e-09 PG=C01 [X(B1F3H16O8)] 0 0.3081832065 -1.9256657332 0.2617370634 0 0.3252350249 -1.2377408507 -0.9708729429 0 -0.9409661061 -2.5395144009 0.4355130605 0 1.3480745532 -2.8511366585 0.3066616928 0 0.4914460123 -0.9649056464 1.4063996448 0 -0.3270129893 -0.3989424398 1.6409811654 0 1.281678845 -0.3284384587 1.3507319579 0 0.1920761659 2.7511015504 0.3563341044 0 -1.1942151811 1.5476261603 -2.0022757557 0 2.300985721 0.8760685199 1.2840121426 0 2.9464332815 0.9307479983 2.000080021 0 -1.5168015299 0.5522181358 1.9141077545 0 -1.944565563 0.3986972011 2.7666251058 0 1.6692857149 1.6330819217 1.397180004 0 -2.1613712674 0.269557168 1.2118221181 0 0.2804485466 2.6758352181 1.3295145149 0 -0.4153414606 2.0410800407 1.5856810945 0 -1.9363618413 0.9655666319 -2.2789792233 0 -1.528687925 0.3044278487 -2.8525453619 0 -2.962079491 -0.4158170452 -0.1288453987 0 -2.4978538242 -1.265752808 -0.1284398513 0 -2.5940244515 0.0707608268 -0.9033132818 0 2.2483752865 0.7776660179 -1.5214505272 0 1.6764345711 -0.0061518759 -1.5325284327 0 2.4925635824 0.853569885 -0.5791263382 0 0.1703630162 2.5717183062 -1.4600338206 0 0.9651650718 1.9961427578 -1.5672025626 0 0.3310492145 3.3534032851 -2.0034456805 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3082,-1.9257,.2617;.3252,-1.2377,-.9709;-.941,-2.5395,.4355;1.3481,-2.8511,.3067;.4914,-.9649,1.4064;-.327,-.3989,1.641;1.2817,-.3284,1.3507;.1921,2.7511,.3563;-1.1942,1.5476,-2.0023;2.301,.8761,1.284;2.9464,.9307,2.0001;-1.5168,.5522,1.9141;-1.9446,.3987,2.7666;1.6693,1.6331,1.3972;-2.1614,.2696,1.2118;.2804,2.6758,1.3295;-.4153,2.0411,1.5857;-1.9364,.9656,-2.279;-1.5287,.3044,-2.8525;-2.9621,-.4158,-.1288;-2.4979,-1.2658,-.1284;-2.594,.0708,-.9033;2.2484,.7777,-1.5215;1.6764,-.0062,-1.5325;2.4926,.8536,-.5791;.1704,2.5717,-1.46;.9652,1.9961,-1.5672;.331,3.3534,-2.0034; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 954.1862652344 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0307666228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411687 0.000000 1.402634 2.296911 0.000000 1.392799 2.298117 2.313746 0.000000 1.505622 2.398643 2.339619 2.345443 0.000000 2.153293 2.819715 2.532220 3.255700 1.022359 0.000000 2.164426 2.670480 3.265981 2.731025 1.016197 1.636186 0.000000 4.679165 4.205957 5.411162 5.720478 3.873108 3.441300 3.414620 0.000000 4.409843 3.336284 4.765676 5.580640 4.557778 4.220721 4.570813 2.988845 0.000000 3.586924 3.668281 4.785019 3.969296 2.584298 2.942696 1.579327 2.970494 4.844286 0.000000 4.259260 4.516590 5.440815 4.441291 3.157993 3.551405 2.186003 3.688099 5.791749 0.965580 0.000000 3.492965 3.862663 3.475146 4.730140 2.567585 1.547547 2.987380 3.190926 4.053759 3.882963 4.480083 0.000000 4.092921 4.668920 3.882574 5.239687 3.105443 2.125977 3.597518 3.988552 4.962407 4.522248 4.979211 0.966093 0.000000 3.975741 3.956737 5.014856 4.626081 2.852531 2.858981 1.999990 2.124965 4.445587 0.992432 1.577297 3.403914 4.056970 0.000000 3.438076 3.635838 3.159577 4.782704 2.932439 1.998985 3.497355 3.525427 3.591556 4.503965 5.210393 0.994270 1.575149 4.070318 0.000000 4.723847 4.539809 5.430558 5.721317 3.647660 3.149647 3.166792 0.980079 3.814225 2.706252 3.256142 2.842817 3.493041 1.738040 3.430235 0.000000 4.243983 4.223161 4.751948 5.355307 3.144894 2.442247 2.923986 1.544144 3.704534 2.970974 3.564561 1.880901 2.535858 2.132526 2.515290 0.976043 0.000000 4.455608 3.417678 4.543663 5.660414 4.816948 4.451739 5.020462 3.829264 0.982924 5.536970 6.492553 4.234249 5.077355 5.192342 3.566616 4.567329 4.290202 0.000000 4.248078 3.058759 4.386884 5.311679 4.881676 4.704310 5.095706 4.386815 1.542846 5.666064 6.630759 4.773104 5.635328 5.482018 4.113464 5.136747 4.894217 0.965547 0.000000 3.623095 3.491562 2.985547 4.969696 3.819072 3.174295 4.495138 4.495939 3.238857 5.600446 6.423090 2.683203 3.175298 5.289261 1.705362 4.711594 3.932152 2.753796 3.160998 0.000000 2.908877 2.946236 2.089117 4.182573 3.373745 2.931682 4.165498 4.858585 3.622960 5.441625 6.244636 2.905079 3.384955 5.300548 2.065599 5.037927 4.267342 3.149425 3.290213 0.968451 0.000000 3.710239 3.199815 3.367283 5.053877 3.990928 3.439970 4.501239 4.066115 2.312643 5.421627 6.313948 3.054517 3.741362 5.090082 2.168065 4.475995 3.850183 1.767952 2.233618 0.985912 1.547884 0.000000 3.775196 2.839625 5.000529 4.161820 3.833492 4.244762 3.226050 3.413047 3.560261 2.807681 3.593313 5.102004 6.009323 3.096043 5.212947 3.950162 4.283208 4.256898 4.032614 5.523820 5.351890 4.932610 0.000000 2.962437 1.912592 4.140278 3.403583 3.310696 3.773493 2.927950 3.656989 3.297805 3.016832 3.869109 4.731578 5.635447 3.357131 4.726122 4.163307 4.276671 3.814934 3.480189 4.863534 4.580692 4.317250 0.970366 0.000000 3.633555 3.037163 4.932711 3.977352 3.354644 3.801010 2.566659 3.125373 4.012407 1.873097 2.619973 4.730966 5.575758 2.278423 5.020725 3.443401 3.814772 4.745253 4.651930 5.618472 5.440488 5.156672 0.976404 1.521238 0.000000 4.817671 3.843858 5.563529 5.823708 4.563688 4.323020 4.188835 1.825333 1.790214 3.865821 4.729877 4.278988 5.201883 3.360280 4.227972 2.793661 3.146586 2.772848 3.156971 4.528755 4.859908 3.769160 2.746003 2.986456 3.020041 0.000000 4.376897 3.350093 5.311910 5.210960 4.223095 4.206970 3.744089 2.206269 2.247972 3.341917 4.217345 4.512715 5.458977 3.068414 4.525407 3.053160 3.442164 3.160312 3.276173 4.828009 4.970161 4.100692 1.770143 2.125157 2.148188 0.987159 0.000000 5.744575 4.705831 6.503309 6.698302 5.504595 5.272096 5.070519 2.439394 2.363739 4.563465 5.360757 5.158335 6.054939 4.039138 5.104921 3.401512 3.893729 3.304366 3.670946 5.344702 5.731923 4.532338 3.246980 3.649443 3.598610 0.965478 1.560310 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8825,-.4725,-.3581;-.934,-.1171,-1.3414;-2.6684,.6458,-.043;-2.6589,-1.5383,-.8065;-1.1942,-.9005,.9107;-.8017,-.1437,1.4751;-.4698,-1.608,.8249;2.5979,-.1131,.9423;1.8054,1.7838,-1.2271;.8337,-2.4996,.8161;.8018,-3.3096,1.3408;-.0917,.9822,2.2645;-.4876,1.1551,3.1286;1.4613,-1.8786,1.2692;-.2831,1.7743,1.6948;2.3134,-.4643,1.812;1.5564,.0986,2.0625;1.2155,2.5377,-1.4504;.7583,2.2615,-2.2547;-.7364,2.8647,.4644;-1.5003,2.3687,.1354;-.0441,2.7476,-.2277;1.3742,-1.7001,-1.8205;.5496,-1.193,-1.8882;1.2618,-2.1839,-.9799;2.8377,.3859,-.797;2.4039,-.383,-1.2388;3.7366,.4233,-1.1472; 0.5849646 0.4951883 0.4225645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.82D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 670 671 671 671 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565356422478 -936.602879090675 -0.037522668198 -936.603052469900 -0.000173379225 -936.603211029148 -0.000158559248 -936.603220764745 -0.000009735596 -936.603221594966 -0.000000830221 -936.603221618385 -0.000000023419 -936.603221627113 -0.000000008728 -936.603221627142 -0.000000000029 -936.603221627 9 9.333820327656e+02 -4.127970055981e+03 1.303817863019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.75180 5.77673 5.79695 5.80781 5.81547 5.86220 5.89931 5.91318 5.92456 5.95778 5.97782 6.08178 6.38998 6.44796 6.48305 6.51396 6.53139 6.57919 6.63967 6.64404 6.64637 6.65390 6.66186 6.71418 6.72288 6.74152 6.76063 6.79769 6.86106 6.90566 6.92180 6.93903 6.94337 6.95145 6.96234 6.98419 6.99565 7.00725 7.00836 7.02880 7.03415 7.04619 7.07675 7.08615 7.10400 7.12566 7.14891 7.16111 7.16829 7.22102 7.34588 7.36906 7.40936 7.43253 7.44849 7.63841 8.03299 8.04818 14.37099 14.37984 14.38407 14.38695 14.39176 14.39686 14.40103 14.40756 14.41293 14.41549 14.41615 14.42774 14.43013 14.44158 14.44627 14.45775 14.46397 14.47321 14.47686 14.49285 14.49786 14.51264 14.54185 14.59498 14.66454 14.67118 14.68310 14.69306 14.69777 14.70063 14.71418 14.77569 14.97659 15.03435 15.04187 15.05267 15.07239 15.07626 15.08417 15.09872 15.99813 19.32437 19.33957 19.35804 19.36386 19.37467 19.38474 19.39828 19.40186 19.43846 19.46233 19.48646 19.54908 19.57989 19.61159 19.63502 50.01081 50.03508 50.04725 50.05733 50.06862 50.08000 50.09260 50.10752 66.98313 67.06584 67.07755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.244616 -0.448273 -0.438420 -0.458675 -1.120057 0.655965 0.639956 0.433395 0.464221 -0.805358 0.325668 -0.846573 0.304345 0.483281 0.514824 -0.846111 0.410427 -0.735725 0.277626 -0.821204 0.321179 0.486991 -0.724681 0.329091 0.354589 -0.790168 0.485204 0.303869 -0.00000 4.9396 -2.6467 4.2288 7.0205 -86.4053 -83.0233 -66.5297 -5.6341 -10.9387 -9.2389 -7.7526 -4.3705 12.1231 -5.6341 -10.9387 -9.2389 74.4303 -95.2416 31.1909 3.9814 16.0942 -21.3474 -22.2595 24.2680 34.2764 -2.2681 -1396.6030 -1309.7303 -688.0098 -7.1070 -144.7767 -55.2295 -97.3278 -54.2793 -15.6704 -499.6858 -420.7441 -319.4805 -13.8095 47.5702 0.0317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF29water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6032216 RMSD=8.765e-09 Dipole=0.8295187,2.2368515,1.3919355 Quadrupole=-4.3170014,-9.4590205,13.7760219,6.2487951,0.7903722,-2.1818481 PG=C01 [X(B1F3H16O8)] 0 0.3081832065 -1.9256657332 0.2617370634 0 0.3252350249 -1.2377408507 -0.9708729429 0 -0.9409661061 -2.5395144009 0.4355130605 0 1.3480745532 -2.8511366585 0.3066616928 0 0.4914460123 -0.9649056464 1.4063996448 0 -0.3270129893 -0.3989424398 1.6409811654 0 1.281678845 -0.3284384587 1.3507319579 0 0.1920761659 2.7511015504 0.3563341044 0 -1.1942151811 1.5476261603 -2.0022757557 0 2.300985721 0.8760685199 1.2840121426 0 2.9464332815 0.9307479983 2.000080021 0 -1.5168015299 0.5522181358 1.9141077545 0 -1.944565563 0.3986972011 2.7666251058 0 1.6692857149 1.6330819217 1.397180004 0 -2.1613712674 0.269557168 1.2118221181 0 0.2804485466 2.6758352181 1.3295145149 0 -0.4153414606 2.0410800407 1.5856810945 0 -1.9363618413 0.9655666319 -2.2789792233 0 -1.528687925 0.3044278487 -2.8525453619 0 -2.962079491 -0.4158170452 -0.1288453987 0 -2.4978538242 -1.265752808 -0.1284398513 0 -2.5940244515 0.0707608268 -0.9033132818 0 2.2483752865 0.7776660179 -1.5214505272 0 1.6764345711 -0.0061518759 -1.5325284327 0 2.4925635824 0.853569885 -0.5791263382 0 0.1703630162 2.5717183062 -1.4600338206 0 0.9651650718 1.9961427578 -1.5672025626 0 0.3310492145 3.3534032851 -2.0034456805