Gaussian 16 GINC-CIBELES2-329 LAMSABHI Optimization 8h2O-BF3/ CONF14 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:1.915,-.1551,.7304;2.8368,.1879,1.7074;1.3049,1.0168,.2383;2.533,-.8329,-.3113;.8906,-1.0526,1.3414;.4039,-.6336,2.1457;.1416,-1.461,.6736;.5479,1.1439,-1.5992;-2.8138,.365,-3.0764;-.8222,-1.9726,-.1432;-1.5615,-1.3176,-.1328;-.3465,.0323,3.2707;-.9337,.678,2.7972;-.4474,-1.9417,-1.0605;.2897,.5743,3.7507;.1892,.9959,-2.485;.7464,1.5107,-3.0785;-2.5726,1.0691,-2.4643;-1.599,1.1261,-2.534;-1.8753,1.6972,1.8532;-2.2334,1.0924,1.168;-1.2162,2.2212,1.3861;.3102,-1.7662,-2.5735;1.2273,-1.9795,-2.368;.3,-.7895,-2.6366;-2.7337,-.0641,-.0594;-2.7309,.3662,-.9534;-3.63,-.3914,.0724; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084085/Gau-1407.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084085/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF14 #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/ CONF14 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 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3862 1.4098 1.388 1.4928 1.0292 1.0834 1.5074 1.363 0.9671 0.9636 0.9878 0.9914 1.7178 0.9931 0.9638 1.6782 1.7011 0.9632 1.7936 1.7953 0.9777 1.6739 0.9815 0.9629 1.7591 0.9637 0.9788 0.9922 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.1558 110.7143 108.4562 109.6701 110.2241 108.6069 113.551 116.6633 107.9493 105.9021 105.9908 105.7853 103.0455 106.9521 105.1928 105.5425 112.5692 101.9238 121.4058 116.3473 97.5556 104.2832 104.0586 100.548 102.8947 102.6723 104.2645 102.2005 98.9563 104.1529 108.3898 106.0247 113.1356 110.0424 113.1139 105.8618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 16 20 16 18 5 5 10 12 10 16 20 16 18 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 27 12 10 26 20 23 18 26 23 26 12 10 26 20 23 18 26 23 26 9 8 3 1 1 10 1 1 1 9 8 3 1 1 10 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.684 174.4591 175.0263 174.1003 170.5948 174.925 173.6183 174.7839 181.3329 181.1489 181.288 176.9475 181.1836 180.1524 178.9571 173.5152 181.0855 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 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 28 57.7931 -175.6907 -61.6535 64.8627 178.1786 -55.3052 -89.7532 22.4238 39.3374 151.5144 73.2639 -36.9364 -56.4408 -166.6412 37.6884 -68.3846 148.4438 42.3709 -7.5846 109.6356 -133.7617 -118.4757 -1.2555 115.3472 48.2894 -59.0766 159.3821 52.0161 -140.8841 -35.1346 91.0958 -163.1547 -36.0103 69.7392 49.2485 -54.2576 163.1805 59.6745 -65.0393 -168.5453 61.7317 177.0453 -58.8093 -45.4957 69.8179 -166.0367 -25.2759 -140.0122 100.6101 80.4374 -34.2989 -153.6766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 938.6581564849 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= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 59 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00232 0.00259 0.00291 0.00311 0.00417 0.00579 0.00624 0.00727 0.00783 0.00861 0.01030 0.01141 0.01414 0.01717 0.01754 0.01878 0.02203 0.02438 0.02618 0.02948 0.03408 0.03555 0.03899 0.04262 0.04591 0.04819 0.04963 0.05293 0.05609 0.05865 0.05987 0.06044 0.06243 0.06516 0.06808 0.07222 0.07286 0.07546 0.07635 0.07738 0.08099 0.08393 0.08840 0.09046 0.09475 0.09815 0.10524 0.10721 0.11167 0.11648 0.11997 0.13076 0.19288 0.22331 0.25128 0.27664 0.32850 0.33704 0.36897 0.41424 0.45354 0.46856 0.47177 0.47851 0.48008 0.49216 0.50427 0.51272 0.51934 0.54009 0.54666 0.54757 0.54807 0.54839 0.55467 0.56700 0.99638 -2.11718642e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.63468 2.71263 2.63443 2.81424 1.92368 1.99601 2.96668 2.72194 1.83829 1.82424 1.86224 1.86646 3.33138 1.86726 1.82548 3.34066 3.31710 1.82470 3.39025 3.39878 1.85414 3.28574 1.85515 1.83243 3.40074 1.82454 1.85399 1.86795 1.82397 1.90006 1.95672 1.89542 1.89907 1.91901 1.89353 1.98793 2.00841 1.87990 1.86076 1.86744 1.84392 1.69481 1.92718 1.84528 1.85182 1.99422 1.81584 2.08740 2.07765 1.61990 1.83492 1.91389 1.78554 1.80095 1.65898 1.80978 1.86282 1.72415 1.83131 1.73516 1.82475 2.05909 1.86680 2.09572 1.85886 3.02731 3.15907 3.03798 2.89261 3.06606 3.04033 3.00081 3.06214 2.97909 3.14597 3.16171 3.13600 3.02229 3.17011 3.08984 3.16663 2.96511 3.12284 0.92120 3.10423 -1.15608 1.02694 3.05215 -1.04801 -1.48702 0.48228 0.74899 2.71829 1.03435 -0.87112 -1.17187 -3.07733 0.82870 -1.05588 2.78523 0.90065 0.01241 1.92686 -2.28200 -1.94215 -0.02770 2.04662 1.25258 -0.56398 -3.09816 1.36847 -2.57499 -0.59452 1.48460 -2.81812 -0.72272 1.25776 0.77576 -1.11878 2.84566 0.95111 -1.23124 -3.12578 1.18657 2.97561 -1.02542 -0.73768 1.05137 -2.94967 -0.82586 -2.70070 1.43944 0.86906 -1.00578 3.13436 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 -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 -0.00003 -0.00007 -0.00003 0.00017 -0.00005 0.00023 0.00043 -0.00041 0.00004 -0.00000 0.00005 -0.00005 -0.00080 -0.00003 -0.00001 0.00030 0.00061 0.00004 -0.00117 -0.00073 0.00013 0.00074 -0.00001 -0.00001 0.00117 -0.00000 0.00010 -0.00004 0.00001 0.00006 0.00007 -0.00020 -0.00001 -0.00001 0.00008 -0.00064 -0.00020 0.00004 0.00009 -0.00070 0.00071 -0.00034 -0.00053 0.00003 -0.00034 -0.00516 -0.00172 -0.00454 -0.00526 0.01797 -0.00015 0.00027 -0.00251 -0.00061 0.00010 -0.00022 0.00152 -0.00230 0.00006 0.00234 0.00597 0.00114 -0.00549 -0.00326 -0.00011 0.00077 0.00013 0.00051 0.00119 -0.00113 -0.00203 -0.00111 -0.00003 -0.00014 0.00090 -0.00022 0.00451 -0.00060 -0.00058 0.00008 0.00115 -0.00086 -0.00131 -0.00327 -0.00395 -0.00322 -0.00390 -0.00325 -0.00393 0.00393 0.00452 0.00305 0.00364 -0.00128 -0.00092 -0.00074 -0.00038 -0.00665 -0.00612 -0.00668 -0.00615 -0.00070 -0.00425 0.00187 -0.00080 -0.00435 0.00178 -0.00102 -0.00086 -0.00148 -0.00132 -0.01674 -0.01777 -0.00672 -0.00775 -0.01191 -0.01294 0.00582 0.00524 0.00105 0.00046 0.00697 0.00639 0.01189 0.01464 0.00607 0.01275 0.01551 0.00693 -0.00036 -0.00621 0.00126 -0.00059 -0.00643 0.00104 0.00004 0.00003 0.00001 -0.00015 0.00005 -0.00025 -0.00037 0.00061 -0.00005 0.00000 -0.00004 0.00006 0.00077 0.00005 0.00001 -0.00050 -0.00061 -0.00004 0.00107 0.00084 -0.00013 -0.00062 0.00002 0.00001 -0.00123 -0.00000 -0.00011 0.00004 -0.00001 -0.00007 -0.00005 0.00016 0.00001 0.00005 -0.00010 0.00063 0.00026 -0.00008 -0.00024 0.00067 -0.00075 0.00036 0.00069 -0.00002 0.00030 0.00518 0.00169 0.00481 0.00516 -0.01822 0.00014 -0.00051 0.00256 0.00045 -0.00019 0.00024 -0.00147 0.00232 -0.00002 -0.00213 -0.00606 -0.00066 0.00509 0.00302 0.00006 -0.00075 -0.00005 -0.00064 -0.00125 0.00118 0.00207 0.00101 0.00030 0.00026 -0.00089 0.00016 -0.00461 0.00070 0.00058 -0.00028 -0.00126 0.00080 0.00140 0.00353 0.00420 0.00349 0.00416 0.00351 0.00417 -0.00422 -0.00491 -0.00329 -0.00399 0.00136 0.00094 0.00078 0.00035 0.00719 0.00659 0.00703 0.00643 0.00091 0.00407 -0.00186 0.00115 0.00431 -0.00162 0.00116 0.00101 0.00180 0.00165 0.01718 0.01799 0.00686 0.00767 0.01216 0.01297 -0.00590 -0.00545 -0.00116 -0.00070 -0.00705 -0.00660 -0.01202 -0.01469 -0.00669 -0.01283 -0.01550 -0.00751 0.00016 0.00614 -0.00082 0.00025 0.00623 -0.00074 0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00006 0.00020 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00020 0.00000 -0.00000 -0.00009 0.00011 0.00000 0.00011 0.00001 0.00001 -0.00006 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00000 0.00006 -0.00004 -0.00015 -0.00004 -0.00002 0.00003 0.00016 0.00001 -0.00000 0.00006 -0.00006 0.00028 -0.00008 -0.00026 -0.00001 -0.00025 0.00008 -0.00015 -0.00009 0.00002 0.00004 0.00002 0.00004 0.00020 -0.00009 0.00048 -0.00038 -0.00024 -0.00002 0.00002 0.00008 -0.00011 -0.00006 0.00002 0.00006 -0.00009 0.00027 0.00014 0.00000 -0.00006 -0.00009 0.00009 -0.00003 -0.00018 -0.00011 -0.00007 0.00009 0.00026 0.00025 0.00027 0.00026 0.00025 0.00024 -0.00029 -0.00038 -0.00025 -0.00034 0.00009 0.00002 0.00004 -0.00003 0.00053 0.00047 0.00035 0.00028 0.00021 -0.00017 0.00001 0.00035 -0.00003 0.00015 0.00014 0.00015 0.00031 0.00033 0.00042 0.00019 0.00014 -0.00008 0.00027 0.00005 -0.00010 -0.00021 -0.00013 -0.00025 -0.00009 -0.00020 -0.00015 -0.00003 -0.00062 -0.00010 0.00002 -0.00057 -0.00020 -0.00008 0.00045 -0.00034 -0.00022 0.00031 2.63468 2.71259 2.63441 2.81425 1.92369 1.99599 2.96674 2.72214 1.83828 1.82424 1.86224 1.86647 3.33135 1.86728 1.82547 3.34045 3.31711 1.82470 3.39016 3.39889 1.85414 3.28585 1.85515 1.83244 3.40068 1.82454 1.85399 1.86794 1.82397 1.90004 1.95674 1.89539 1.89908 1.91905 1.89351 1.98793 2.00847 1.87986 1.86061 1.86740 1.84389 1.69484 1.92734 1.84530 1.85182 1.99429 1.81578 2.08768 2.07757 1.61964 1.83491 1.91364 1.78562 1.80080 1.65889 1.80980 1.86286 1.72417 1.83136 1.73537 1.82466 2.05956 1.86641 2.09548 1.85884 3.02733 3.15915 3.03787 2.89255 3.06608 3.04039 3.00071 3.06242 2.97923 3.14597 3.16165 3.13591 3.02238 3.17008 3.08967 3.16653 2.96505 3.12293 0.92146 3.10448 -1.15581 1.02720 3.05241 -1.04776 -1.48731 0.48190 0.74874 2.71795 1.03443 -0.87110 -1.17183 -3.07736 0.82923 -1.05541 2.78558 0.90094 0.01262 1.92669 -2.28199 -1.94179 -0.02772 2.04678 1.25271 -0.56383 -3.09784 1.36880 -2.57458 -0.59433 1.48473 -2.81820 -0.72245 1.25780 0.77567 -1.11899 2.84553 0.95087 -1.23132 -3.12598 1.18642 2.97559 -1.02604 -0.73778 1.05139 -2.95024 -0.82606 -2.70078 1.43989 0.86872 -1.00600 3.13467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000773 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.803602e-09 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 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3942 1.4355 1.3941 1.4892 1.018 1.0562 1.5699 1.4404 0.9728 0.9653 0.9855 0.9877 1.7629 0.9881 0.966 1.7678 1.7553 0.9656 1.794 1.7986 0.9812 1.7387 0.9817 0.9697 1.7996 0.9655 0.9811 0.9885 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 108.8652 112.1117 108.5996 108.8087 109.9513 108.4912 113.9002 115.0736 107.7106 106.6137 106.9962 105.6486 97.1054 110.4194 105.727 106.1016 114.2605 104.0399 119.5991 119.0407 92.8134 105.1331 109.6579 102.304 103.1869 95.0528 103.6927 106.7316 98.7863 104.9266 99.4176 104.5505 117.977 106.9595 120.076 106.5047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 16 20 16 18 5 5 10 12 10 16 20 16 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 12 10 26 20 23 18 26 23 26 12 10 26 20 23 18 26 23 9 8 3 1 1 10 1 1 1 9 8 3 1 1 10 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.4519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0016 174.0632 165.7342 175.6723 174.1983 171.9335 175.4479 170.689 180.2509 181.1526 179.6794 173.1645 181.634 177.035 181.4346 169.8885 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 52.7808 177.859 -66.2386 58.8396 174.8755 -60.0463 -85.1997 27.6328 42.9137 155.7463 59.2637 -49.9114 -67.1431 -176.3182 47.4811 -60.4972 159.5819 51.6036 0.7113 110.4012 -130.7491 -111.2768 -1.5869 117.2628 71.7673 -32.3136 -177.5113 78.4078 -147.5363 -34.0635 85.0611 -161.4661 -41.4086 72.0642 44.448 -64.1014 163.0443 54.4949 -70.5446 -179.094 67.9853 170.4901 -58.7523 -42.2659 60.2389 -169.0035 -47.3183 -154.7387 82.4738 49.7937 -57.6267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0292038853 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:1.915,-.1551,.7304;2.8368,.1879,1.7074;1.3049,1.0168,.2383;2.533,-.8329,-.3113;.8906,-1.0526,1.3414;.4039,-.6336,2.1457;.1416,-1.461,.6736;.5479,1.1439,-1.5992;-2.8139,.365,-3.0764;-.8221,-1.9726,-.1432;-1.5615,-1.3176,-.1328;-.3465,.0322,3.2707;-.9337,.678,2.7972;-.4474,-1.9417,-1.0605;.2897,.5743,3.7507;.1892,.9959,-2.485;.7464,1.5107,-3.0785;-2.5725,1.0691,-2.4643;-1.599,1.1261,-2.534;-1.8753,1.6972,1.8532;-2.2334,1.0924,1.168;-1.2162,2.2212,1.3861;.3102,-1.7662,-2.5735;1.2273,-1.9795,-2.368;.3,-.7895,-2.6366;-2.7337,-.0641,-.0594;-2.7309,.3662,-.9534;-3.63,-.3914,.0724; 0.000000 1.386243 0.000000 1.409829 2.278572 0.000000 1.387975 2.282381 2.287232 0.000000 1.492788 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3.587083 3.145475 5.062777 4.040711 4.950592 2.718795 3.031040 2.774822 1.799594 3.075260 4.328120 5.101161 4.132017 0.000000 4.959545 6.138714 4.134045 5.441560 4.598169 4.649904 3.853060 3.560051 2.254861 3.134458 2.227208 4.977152 4.308446 3.236285 5.798384 3.472970 4.329029 1.738739 2.170943 3.197514 2.292027 3.330238 4.030840 4.885531 3.714013 0.988474 0.000000 5.608361 6.682009 5.010610 6.260611 4.864623 4.679840 4.110526 4.874361 3.551427 3.334617 2.373996 4.656172 4.088502 3.801787 5.546859 4.926600 5.824069 3.214071 3.733039 3.395770 2.431280 3.872761 5.020289 5.826257 4.923349 0.965204 1.565502 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:1.6651,-1.0353,-.2556;2.966,-1.0642,-.7561;.7985,-.4656,-1.248;1.1997,-2.3085,.07;1.6482,-.1972,.9753;2.051,.7291,.8491;.6986,-.0765,1.4217;-.9269,-1.0911,-1.4393;-4.2455,.4966,-.3271;-.5858,.123,2.0423;-1.0078,.8833,1.5786;2.5085,2.2107,.6038;1.8291,2.4373,-.077;-1.1391,-.6646,1.8206;3.3573,2.2295,.1431;-1.8612,-1.3503,-1.3607;-2.0296,-1.9677,-2.0838;-3.5191,.8167,-.8763;-2.9858,.0201,-1.0855;.4419,2.4047,-1.1722;-.3263,2.4136,-.561;.539,1.4684,-1.4052;-2.0508,-2.0732,1.305;-1.4891,-2.8419,1.4656;-2.0119,-1.9301,.3352;-1.6849,2.1807,.5958;-2.4213,1.7534,.0936;-2.0683,2.9406,1.051; 0.6394520 0.4702866 0.3690507 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= 1.45D-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 -3.29663091e+00 3.92012798e-01 -9.68934620e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.006997542 -0.004723656 0.002799708 0.006755432 0.003079938 0.008774837 -0.005393689 0.006851711 -0.004936238 0.002606773 -0.005546586 -0.008182114 -0.000070943 -0.000571775 0.001049810 0.002673685 -0.001148451 -0.003917364 0.003633750 0.002382668 0.002406276 0.002312332 0.000134543 0.005170014 -0.001559946 -0.001038101 -0.001948632 -0.002105937 -0.002376964 -0.001654300 -0.000669104 0.000293327 0.000070482 -0.001770396 -0.000822153 0.002123936 -0.000343184 0.000133975 0.000086782 -0.000461846 -0.000165832 0.000277791 0.001662445 0.001065731 0.002027839 -0.002428032 -0.001357077 -0.000716904 0.001369003 0.001672754 -0.002164341 -0.001420084 0.001491754 -0.000438701 0.003263037 0.000146912 -0.000132526 -0.001211120 0.000822511 0.002125907 -0.001119402 -0.001868820 -0.002204013 0.002012482 0.002527575 -0.001233400 -0.001254983 -0.001697911 -0.001458844 0.002624338 -0.000986482 0.000359027 -0.000150135 0.002490586 -0.000497820 0.000443612 0.000092829 0.001389410 -0.000084696 0.000116227 0.000130800 -0.002315848 -0.000999236 0.000692579 0.008774837 0.002731303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559047721778 -936.559144441555 -0.000096719778 -936.559145062977 -0.000000621422 -936.559145266936 -0.000000203959 -936.559145298327 -0.000000031391 -936.559145298526 -0.000000000199 -936.559145298764 -0.000000000238 -936.559145299 7 9.335150491724e+02 -4.110780757502e+03 1.295308254825e+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) PT76264.100S Fri May 5 12:34:34 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 0.967540 -0.422135 -0.426851 -0.423412 -0.973319 0.570501 0.610524 0.311364 0.308191 -0.823048 0.423733 -0.771067 0.445880 0.430586 0.323076 -0.651628 0.347312 -0.703321 0.402605 -0.657920 0.392677 0.290009 -0.687608 0.306150 0.396088 -0.787826 0.464903 0.336997 -0.00000 -24.65955 -24.64980 -24.64976 -19.16238 -19.14192 -19.13485 -19.13209 -19.12751 -19.12736 -19.12696 -19.12124 -6.87185 -1.21041 -1.16712 -1.16488 -1.06328 -1.03419 -1.02632 -1.02490 -1.01829 -1.00949 -1.00502 -1.00226 -0.59494 -0.57887 -0.55504 -0.54545 -0.54271 -0.53830 -0.53814 -0.53496 -0.53170 -0.52421 -0.51253 -0.50028 -0.44620 -0.43930 -0.43213 -0.42499 -0.42377 -0.41106 -0.40873 -0.40237 -0.39846 -0.39337 -0.38738 -0.37900 -0.37679 -0.37290 -0.33821 -0.33680 -0.33314 -0.33104 -0.32543 -0.32423 -0.32107 -0.00573 0.01740 0.02524 0.03203 0.05265 0.06315 0.07791 0.08795 0.09040 0.10190 0.11317 0.12474 0.12762 0.13204 0.13954 0.14511 0.15000 0.15640 0.16558 0.16831 0.16942 0.17481 0.18590 0.19153 0.19522 0.19840 0.20871 0.21311 0.22287 0.22620 0.23760 0.23784 0.24178 0.24478 0.24869 0.25599 0.25693 0.26153 0.26984 0.27424 0.27806 0.28097 0.28761 0.28829 0.29206 0.29277 0.29897 0.30583 0.30745 0.31048 0.31902 0.33832 0.34917 0.35994 0.36638 0.37406 0.38092 0.39388 0.41200 0.41777 0.43514 0.45155 0.45499 0.46478 0.48508 0.50143 0.51382 0.52013 0.52820 0.53927 0.54687 0.55442 0.56048 0.56741 0.57749 0.58433 0.59375 0.59751 0.60479 0.60927 0.62705 0.64100 0.64796 0.65651 0.68180 0.70012 0.71303 0.77892 0.93045 0.93885 0.95633 0.96662 0.96858 0.98712 0.99781 1.00702 1.01477 1.02286 1.03581 1.03855 1.05115 1.06324 1.06804 1.08363 1.09025 1.09566 1.09932 1.10371 1.11113 1.11540 1.12352 1.14112 1.16351 1.17248 1.22737 1.23688 1.25164 1.25641 1.28062 1.28237 1.29762 1.31183 1.31980 1.32836 1.33472 1.34580 1.35167 1.35679 1.36874 1.37345 1.39545 1.40715 1.41275 1.41434 1.42676 1.43420 1.44226 1.44643 1.46291 1.47444 1.48501 1.49956 1.51498 1.53168 1.53904 1.55011 1.58410 1.58799 1.60485 1.61769 1.62542 1.63349 1.64308 1.65268 1.67591 1.69127 1.72042 1.72453 1.73514 1.75789 1.77630 1.79853 1.81298 1.84400 1.88604 1.98711 2.00929 2.01701 2.02873 2.03237 2.04406 2.05260 2.06788 2.11517 2.18633 2.21407 2.25269 2.26129 2.29566 2.31313 2.32005 2.33455 2.36525 2.38436 2.40342 2.41586 2.43319 2.46892 2.57586 2.59689 2.61538 2.63514 2.65861 2.69343 2.70562 2.72122 2.72796 2.75649 2.76732 2.79659 2.82286 2.85210 2.86907 2.94235 3.07220 3.07986 3.08900 3.09294 3.11284 3.11645 3.12108 3.13582 3.14936 3.15135 3.15946 3.16755 3.18845 3.21258 3.23731 3.27794 3.29505 3.31159 3.31432 3.32388 3.32682 3.33631 3.36375 3.45735 3.61268 3.68092 3.69627 3.70435 3.71841 3.72542 3.74483 3.77286 3.79852 3.80372 3.81542 3.81912 3.83083 3.84232 3.88027 3.89460 3.89874 3.90691 3.92455 3.92949 3.93352 3.93689 3.94799 3.96488 3.97334 4.08200 4.23631 4.25106 4.38622 4.63589 4.65343 4.99222 5.00498 5.01385 5.01826 5.03246 5.04457 5.06243 5.10051 5.35627 5.37986 5.39531 5.40938 5.44124 5.45640 5.48504 5.55319 5.63964 5.64344 5.64701 5.66891 5.67707 5.69344 5.74143 5.80127 6.31915 6.32293 6.35272 6.40853 6.41961 6.44412 6.52164 6.60964 6.65096 14.55257 49.87051 49.88350 49.89283 49.92429 49.92636 49.93408 49.95088 49.97885 66.82869 66.83539 66.85236 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 0.965466 -0.401278 -0.440502 -0.413789 -0.895156 0.556619 0.589026 0.312601 0.311271 -0.802238 0.405723 -0.734466 0.392920 0.423278 0.326130 -0.663345 0.348618 -0.715225 0.405492 -0.649187 0.375063 0.293392 -0.697125 0.308379 0.388150 -0.774183 0.440005 0.344363 -0.00000 -2.53818224e+00 3.24765780e-01 -2.81392910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4514 0.8255 -0.7152 6.5432 -69.8206 -73.8567 -83.0819 8.9175 0.7370 10.3173 5.7658 1.7297 -7.4955 8.9175 0.7370 10.3173 -38.1893 -16.8808 -29.6133 -37.7419 41.2414 4.9477 -5.5795 -27.3401 14.3375 -41.0347 -1590.4983 -1175.5915 -647.3989 97.0952 -36.6501 -27.1649 71.0187 21.4939 51.5614 -477.4855 -455.9035 -293.8076 63.1903 -26.6023 9.4750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5591453 4.996E-9 6.741E-6 -1.9206819,-8.61282,10.5335018,4.9454884,-2.243567,-2.1757519 C01 [X(B1F3H16O8)] -1.6718124 0.3294729 -1.9296411 0.000018093 0.000006262 -0.000006774 -0.000005128 -0.000001290 -0.000008973 -0.000000920 0.000003743 0.000000716 -0.000005430 0.000009934 0.000000169 0.000013122 -0.000007603 0.000003140 0.000000120 -0.000006712 -0.000009687 -0.000003231 -0.000001174 -0.000008699 -0.000005950 0.000007679 -0.000000831 -0.000005064 0.000002501 0.000006127 0.000002419 -0.000005236 -0.000001604 0.000004249 0.000002936 -0.000003510 0.000013757 -0.000005557 0.000001508 0.000002549 -0.000009773 0.000001761 0.000004626 0.000003687 -0.000011639 -0.000000800 -0.000010193 0.000003313 -0.000013612 0.000014587 0.000004143 -0.000004035 0.000006940 0.000003701 -0.000008140 0.000005687 0.000002331 0.000001194 0.000001375 0.000006218 -0.000000710 -0.000008051 0.000003605 -0.000004994 -0.000006969 0.000003574 -0.000001251 -0.000004210 0.000008118 0.000000159 0.000009956 -0.000000108 0.000000068 0.000009855 -0.000010236 -0.000001548 0.000003285 -0.000006079 0.000001079 -0.000020798 0.000006727 0.000000433 -0.000003276 0.000008897 -0.000001055 0.000002415 0.000004094 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:1.8097,.0271,.7707;2.6748,.5174,1.748;1.0373,1.1171,.2456;2.4952,-.5843,-.278;.9082,-.9797,1.3962;.4262,-.6422,2.2269;.1826,-1.3937,.7498;.5745,1.1477,-1.5404;-2.8074,.4033,-3.2077;-.8306,-1.9618,-.1019;-1.5947,-1.3397,-.0843;-.4445,-.0614,3.397;-.8926,.6481,2.8754;-.4824,-1.93,-1.0256;.1145,.3976,4.0373;.2274,1.005,-2.4379;.7536,1.5666,-3.021;-2.5428,1.0165,-2.5107;-1.5628,1.042,-2.5504;-1.4672,1.6967,1.5733;-2.0292,1.0981,1.0352;-.6234,1.7102,1.0958;.2069,-1.7567,-2.6306;1.1136,-2.0846,-2.5805;.2924,-.7796,-2.6522;-2.8389,-.0914,-.0456;-2.832,.2945,-.9556;-3.7482,-.3636,.1299; Gaussian 16 GINC-CIBELES2-329 LAMSABHI Optimization 8h2O-BF3/ CONF14 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:1.8097,.0271,.7707;2.6748,.5174,1.748;1.0373,1.1171,.2456;2.4952,-.5843,-.278;.9082,-.9797,1.3962;.4262,-.6422,2.2269;.1826,-1.3937,.7498;.5745,1.1477,-1.5404;-2.8074,.4033,-3.2077;-.8306,-1.9618,-.1019;-1.5947,-1.3397,-.0843;-.4445,-.0614,3.397;-.8926,.6481,2.8754;-.4824,-1.93,-1.0256;.1145,.3976,4.0373;.2274,1.005,-2.4379;.7536,1.5666,-3.021;-2.5428,1.0165,-2.5107;-1.5628,1.042,-2.5504;-1.4672,1.6967,1.5733;-2.0292,1.0981,1.0352;-.6233,1.7102,1.0958;.2069,-1.7567,-2.6306;1.1136,-2.0846,-2.5805;.2924,-.7796,-2.6522;-2.8389,-.0914,-.0456;-2.832,.2945,-.9556;-3.7482,-.3636,.1299; Optimization 8h2O-BF3/ CONF14 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/CONF14/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 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3942 1.4355 1.3941 1.4892 1.018 1.0562 1.5699 1.4404 0.9728 0.9653 0.9855 0.9877 1.7629 0.9881 0.966 1.7678 1.7553 0.9656 1.794 1.7986 0.9812 1.7387 0.9817 0.9697 1.7996 0.9655 0.9811 0.9885 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 108.8652 112.1117 108.5996 108.8087 109.9513 108.4912 113.9002 115.0736 107.7106 106.6137 106.9962 105.6486 97.1054 110.4194 105.727 106.1016 114.2605 104.0399 119.5991 119.0407 92.8134 105.1331 109.6579 102.304 103.1869 95.0528 103.6927 106.7316 98.7863 104.9266 99.4176 104.5505 117.977 106.9595 120.076 106.5047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 16 20 16 18 5 5 10 12 10 16 20 16 18 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 27 12 10 26 20 23 18 26 23 26 12 10 26 20 23 18 26 23 26 9 8 3 1 1 10 1 1 1 9 8 3 1 1 10 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.4519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0016 174.0632 165.7342 175.6723 174.1983 171.9335 175.4479 170.689 180.2509 181.1526 179.6794 173.1645 181.634 177.035 181.4346 169.8885 178.9258 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 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 28 52.7808 177.859 -66.2386 58.8396 174.8755 -60.0463 -85.1997 27.6328 42.9137 155.7463 59.2637 -49.9114 -67.1431 -176.3182 47.4811 -60.4972 159.5819 51.6036 0.7113 110.4012 -130.7491 -111.2768 -1.5869 117.2628 71.7673 -32.3136 -177.5113 78.4078 -147.5363 -34.0635 85.0611 -161.4661 -41.4086 72.0642 44.448 -64.1014 163.0443 54.4949 -70.5446 -179.094 67.9853 170.4901 -58.7523 -42.2659 60.2389 -169.0035 -47.3183 -154.7387 82.4738 49.7937 -57.6267 179.5858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00104 0.00143 0.00176 0.00212 0.00231 0.00264 0.00344 0.00358 0.00405 0.00466 0.00543 0.00610 0.00636 0.00780 0.00813 0.00861 0.00930 0.00994 0.01114 0.01156 0.01202 0.01266 0.01289 0.01317 0.01354 0.01421 0.01467 0.01593 0.01624 0.01722 0.01761 0.01863 0.02096 0.02127 0.02264 0.02353 0.02601 0.03365 0.03500 0.03837 0.04165 0.04411 0.05265 0.05474 0.05662 0.06095 0.06504 0.06859 0.07143 0.07515 0.08993 0.09739 0.14425 0.15098 0.18977 0.21665 0.27715 0.29405 0.29668 0.35025 0.37601 0.39960 0.41871 0.42213 0.42724 0.44684 0.45719 0.46028 0.46735 0.48664 0.50415 0.52432 0.52566 0.52587 0.52596 0.52683 0.65389 Angle between quadratic step and forces= 66.75 degrees. 1 2 0.00067165 0.00000042 0.00000040 0.00000016 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 A54 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 2.63468 2.71263 2.63443 2.81424 1.92368 1.99601 2.96668 2.72194 1.83829 1.82424 1.86224 1.86646 3.33138 1.86726 1.82548 3.34066 3.31710 1.82470 3.39025 3.39878 1.85414 3.28574 1.85515 1.83243 3.40074 1.82454 1.85399 1.86795 1.82397 1.90006 1.95672 1.89542 1.89907 1.91901 1.89353 1.98793 2.00841 1.87990 1.86076 1.86744 1.84392 1.69481 1.92718 1.84528 1.85182 1.99422 1.81584 2.08740 2.07765 1.61990 1.83492 1.91389 1.78554 1.80095 1.65898 1.80978 1.86282 1.72415 1.83131 1.73516 1.82475 2.05909 1.86680 2.09572 1.85886 3.02731 3.15907 3.03798 2.89261 3.06606 3.04033 3.00081 3.06214 2.97909 3.14597 3.16171 3.13600 3.02229 3.17011 3.08984 3.16663 2.96511 3.12284 0.92120 3.10423 -1.15608 1.02694 3.05215 -1.04801 -1.48702 0.48228 0.74899 2.71829 1.03435 -0.87112 -1.17187 -3.07733 0.82870 -1.05588 2.78523 0.90065 0.01241 1.92686 -2.28200 -1.94215 -0.02770 2.04662 1.25258 -0.56398 -3.09816 1.36847 -2.57499 -0.59452 1.48460 -2.81812 -0.72272 1.25776 0.77576 -1.11878 2.84566 0.95111 -1.23124 -3.12578 1.18657 2.97561 -1.02542 -0.73768 1.05137 -2.94967 -0.82586 -2.70070 1.43944 0.86906 -1.00578 3.13436 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00006 -0.00005 0.00008 0.00024 -0.00011 -0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00000 -0.00001 -0.00003 -0.00038 -0.00000 -0.00035 0.00026 0.00001 0.00012 0.00003 -0.00001 -0.00027 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00001 -0.00005 0.00003 0.00004 -0.00004 0.00006 0.00063 0.00003 0.00001 0.00030 0.00011 0.00093 -0.00049 -0.00103 -0.00001 -0.00032 0.00014 -0.00009 -0.00012 0.00005 0.00041 0.00026 0.00001 0.00002 -0.00023 0.00179 -0.00057 -0.00107 -0.00004 -0.00004 0.00008 -0.00026 -0.00005 0.00018 0.00013 0.00020 -0.00001 0.00024 -0.00012 -0.00007 -0.00031 0.00001 0.00012 0.00007 -0.00026 0.00003 0.00025 0.00054 0.00048 0.00055 0.00048 0.00056 0.00049 -0.00061 -0.00060 -0.00060 -0.00060 0.00008 -0.00015 0.00011 -0.00012 0.00087 0.00065 0.00092 0.00071 0.00040 -0.00028 0.00053 0.00046 -0.00023 0.00058 0.00005 0.00003 0.00075 0.00073 0.00108 0.00080 -0.00020 -0.00048 0.00080 0.00052 -0.00043 -0.00099 -0.00064 -0.00119 -0.00050 -0.00106 -0.00062 -0.00076 -0.00252 -0.00057 -0.00071 -0.00247 -0.00018 0.00015 0.00154 -0.00028 0.00005 0.00144 -0.00004 0.00001 -0.00004 0.00006 -0.00005 0.00008 0.00024 -0.00011 -0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00000 -0.00001 -0.00003 -0.00038 -0.00000 -0.00035 0.00026 0.00001 0.00012 0.00003 -0.00001 -0.00027 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00001 -0.00005 0.00003 0.00004 -0.00004 0.00006 0.00063 0.00003 0.00001 0.00030 0.00011 0.00093 -0.00049 -0.00103 -0.00001 -0.00032 0.00014 -0.00009 -0.00012 0.00005 0.00041 0.00026 0.00001 0.00002 -0.00023 0.00179 -0.00057 -0.00107 -0.00004 -0.00004 0.00008 -0.00026 -0.00005 0.00018 0.00013 0.00020 -0.00001 0.00024 -0.00012 -0.00007 -0.00031 0.00001 0.00012 0.00007 -0.00026 0.00003 0.00025 0.00054 0.00048 0.00055 0.00048 0.00056 0.00049 -0.00061 -0.00060 -0.00060 -0.00060 0.00008 -0.00015 0.00011 -0.00012 0.00087 0.00065 0.00092 0.00071 0.00040 -0.00028 0.00053 0.00046 -0.00023 0.00058 0.00005 0.00003 0.00075 0.00073 0.00108 0.00080 -0.00020 -0.00048 0.00080 0.00052 -0.00043 -0.00099 -0.00064 -0.00119 -0.00050 -0.00106 -0.00062 -0.00076 -0.00252 -0.00057 -0.00071 -0.00247 -0.00018 0.00015 0.00154 -0.00028 0.00005 0.00144 2.63464 2.71265 2.63439 2.81429 1.92363 1.99609 2.96692 2.72183 1.83828 1.82424 1.86222 1.86650 3.33138 1.86726 1.82547 3.34062 3.31672 1.82470 3.38990 3.39904 1.85415 3.28586 1.85517 1.83242 3.40047 1.82454 1.85398 1.86794 1.82397 1.90004 1.95674 1.89543 1.89908 1.91901 1.89349 1.98793 2.00842 1.87985 1.86079 1.86747 1.84388 1.69487 1.92781 1.84532 1.85183 1.99452 1.81595 2.08833 2.07716 1.61886 1.83491 1.91357 1.78569 1.80086 1.65886 1.80983 1.86323 1.72440 1.83132 1.73518 1.82452 2.06088 1.86623 2.09466 1.85882 3.02727 3.15916 3.03772 2.89256 3.06624 3.04046 3.00100 3.06213 2.97933 3.14585 3.16164 3.13568 3.02230 3.17023 3.08992 3.16637 2.96514 3.12309 0.92174 3.10470 -1.15553 1.02743 3.05271 -1.04751 -1.48762 0.48168 0.74838 2.71769 1.03443 -0.87127 -1.17176 -3.07745 0.82957 -1.05522 2.78615 0.90136 0.01282 1.92658 -2.28148 -1.94169 -0.02792 2.04721 1.25262 -0.56395 -3.09741 1.36920 -2.57392 -0.59373 1.48440 -2.81859 -0.72192 1.25827 0.77533 -1.11977 2.84502 0.94992 -1.23174 -3.12684 1.18594 2.97485 -1.02794 -0.73825 1.05066 -2.95214 -0.82604 -2.70055 1.44098 0.86878 -1.00573 3.13580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002914 0.000672 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.589776e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 945.4162693266 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) -0.0299196110 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394210 0.000000 1.435464 2.301872 0.000000 1.394079 2.313115 2.300955 0.000000 1.489230 2.342244 2.395255 2.340549 0.000000 2.117182 2.574848 2.719181 3.249402 1.017970 0.000000 2.160247 3.295402 2.699758 2.657020 1.056244 1.675142 0.000000 2.850050 3.952514 1.845209 2.877942 3.641550 4.173507 3.443423 0.000000 6.106329 7.390988 5.216875 6.138127 6.075703 6.409715 5.275531 3.843319 0.000000 3.418864 4.675081 3.617876 3.604171 2.496416 2.957098 1.440388 3.703020 4.375771 0.000000 3.766885 5.003477 3.615481 4.163646 2.930156 3.148409 1.964057 3.607306 3.776817 0.985453 0.000000 3.462212 3.575511 3.676435 4.735094 2.583833 1.569901 3.029211 5.184457 7.030055 4.000341 3.882844 0.000000 3.481100 3.743605 3.295503 4.789590 2.842651 1.955689 3.137425 4.679893 6.382037 3.959743 3.633739 0.988113 0.000000 3.508728 4.863218 3.634569 3.352106 2.949919 3.614306 1.970269 3.294572 3.951125 0.987690 1.572173 4.801327 4.693921 0.000000 3.698908 3.436651 3.968183 5.025341 3.082619 2.110910 3.744523 5.646699 7.812007 4.857261 4.788236 0.966000 1.557875 5.604239 0.000000 3.708803 4.873344 2.805237 3.511995 4.370674 4.951048 3.989603 0.972781 3.188168 3.921463 3.789037 5.969487 5.441752 3.333540 6.504593 0.000000 4.226405 5.247414 3.309515 3.896617 5.100918 5.703177 4.827861 1.549093 3.750845 4.845665 4.752400 6.728808 6.190400 4.211374 7.182936 0.965591 0.000000 5.539942 6.753437 4.519251 5.738402 5.581917 5.831899 4.885457 3.267431 0.965344 4.195713 3.512533 6.361263 5.645221 3.890058 7.093661 2.771143 3.380719 0.000000 4.840807 6.058747 3.818765 4.927062 5.076258 5.441965 4.457594 2.366234 1.545676 3.943833 3.428562 6.151394 5.481173 3.510684 6.828314 1.794044 2.421206 0.981167 0.000000 3.764326 4.310193 2.893314 4.932666 3.582878 3.079381 3.598716 3.763691 5.130972 4.073798 3.461709 2.731832 1.767799 4.569151 3.203208 4.409055 5.104565 4.277652 4.176420 0.000000 3.994269 4.793002 3.166522 5.002503 3.616009 3.236927 3.344017 3.662688 4.369237 3.477351 2.717453 3.071482 2.209223 3.975987 3.754813 4.142801 4.941244 3.583772 3.616190 0.981702 0.000000 2.976306 3.567362 1.957639 4.108223 3.109882 2.813265 3.225440 2.949757 4.999818 3.867900 3.411425 2.909658 2.089819 4.215603 3.304460 3.702449 4.343363 4.143927 3.824091 0.969680 1.534500 0.000000 4.161718 5.516712 4.149735 3.485093 4.160597 4.988553 3.399897 3.123920 3.752968 2.740974 3.146965 6.295269 6.108029 1.755334 7.007902 2.768462 3.390519 3.907174 3.312235 5.692219 5.156312 5.157006 0.000000 4.021810 5.286221 4.271259 3.075999 4.132515 5.066061 3.526375 3.438051 4.685906 3.152639 3.757851 6.500196 6.423423 2.233656 7.138361 3.217366 3.695277 4.794947 4.115804 6.181727 5.751546 5.561782 0.965506 0.000000 3.830119 5.169177 3.542523 3.244672 4.099919 4.882940 3.458774 2.242769 3.363998 3.027081 3.235639 6.136169 5.830743 2.137721 6.794695 1.798558 2.419348 3.359217 2.601952 5.204187 4.744722 4.591906 0.981091 1.543609 0.000000 4.721283 5.830001 4.070624 5.361938 4.112004 4.016084 3.385027 3.926999 3.200738 2.744943 1.762892 4.193538 3.587083 3.145475 5.062777 4.040711 4.950592 2.718795 3.031040 2.774822 1.799594 3.075260 4.328120 5.101161 4.132017 0.000000 4.959545 6.138714 4.134045 5.441560 4.598169 4.649904 3.853060 3.560051 2.254861 3.134458 2.227208 4.977152 4.308446 3.236285 5.798384 3.472970 4.329029 1.738739 2.170943 3.197514 2.292027 3.330238 4.030840 4.885531 3.714013 0.988474 0.000000 5.608361 6.682009 5.010610 6.260611 4.864623 4.679840 4.110526 4.874361 3.551427 3.334617 2.373996 4.656172 4.088502 3.801787 5.546859 4.926600 5.824069 3.214071 3.733039 3.395770 2.431280 3.872761 5.020289 5.826257 4.923349 0.965204 1.565502 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:1.6651,-1.0353,-.2556;2.966,-1.0642,-.7561;.7985,-.4656,-1.248;1.1997,-2.3085,.07;1.6482,-.1972,.9753;2.051,.7291,.8491;.6986,-.0765,1.4217;-.9269,-1.0911,-1.4393;-4.2455,.4966,-.3271;-.5858,.123,2.0423;-1.0078,.8833,1.5786;2.5085,2.2107,.6038;1.8291,2.4373,-.077;-1.1391,-.6646,1.8206;3.3573,2.2295,.1431;-1.8612,-1.3503,-1.3607;-2.0296,-1.9677,-2.0838;-3.5191,.8167,-.8763;-2.9858,.0201,-1.0855;.4419,2.4047,-1.1722;-.3263,2.4136,-.561;.539,1.4684,-1.4052;-2.0508,-2.0732,1.305;-1.4891,-2.8419,1.4656;-2.0119,-1.9301,.3352;-1.6849,2.1807,.5958;-2.4213,1.7534,.0936;-2.0683,2.9406,1.051; 0.6394520 0.4702866 0.3690507 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= 1.45D-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 -936.559145298727 -936.559145299 1 9.335150677919e+02 -4.110780756919e+03 1.295308235623e+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= 870000000 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= 3.98D+01 9.66D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.69D+00 1.33D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.10D-02 2.56D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.26D-04 1.18D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.38D-07 3.06D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.46D-10 1.47D-06. 8 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.71D-13 3.74D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.78D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 490 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.508 1.663 106.101 -0.856 0.299 99.776 102.035 1.109 99.897 -1.553 0.520 93.649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14917S Fri May 5 13:05:40 2023 -24.65955 -24.64980 -24.64976 -19.16238 -19.14192 -19.13485 -19.13209 -19.12751 -19.12736 -19.12696 -19.12124 -6.87185 -1.21041 -1.16712 -1.16488 -1.06328 -1.03419 -1.02632 -1.02490 -1.01829 -1.00949 -1.00502 -1.00226 -0.59494 -0.57887 -0.55504 -0.54545 -0.54271 -0.53830 -0.53814 -0.53496 -0.53170 -0.52421 -0.51253 -0.50028 -0.44620 -0.43930 -0.43213 -0.42499 -0.42377 -0.41106 -0.40873 -0.40237 -0.39846 -0.39337 -0.38738 -0.37900 -0.37679 -0.37290 -0.33821 -0.33680 -0.33314 -0.33104 -0.32543 -0.32423 -0.32107 -0.00573 0.01740 0.02524 0.03203 0.05265 0.06315 0.07791 0.08795 0.09040 0.10190 0.11317 0.12474 0.12762 0.13204 0.13954 0.14511 0.15000 0.15640 0.16558 0.16831 0.16942 0.17481 0.18590 0.19153 0.19522 0.19840 0.20871 0.21311 0.22287 0.22620 0.23760 0.23784 0.24178 0.24478 0.24869 0.25599 0.25693 0.26153 0.26984 0.27424 0.27806 0.28097 0.28761 0.28829 0.29206 0.29277 0.29897 0.30583 0.30745 0.31048 0.31902 0.33832 0.34917 0.35994 0.36638 0.37406 0.38092 0.39388 0.41200 0.41777 0.43514 0.45155 0.45499 0.46478 0.48508 0.50143 0.51382 0.52013 0.52820 0.53927 0.54687 0.55442 0.56048 0.56741 0.57749 0.58433 0.59375 0.59751 0.60479 0.60927 0.62705 0.64100 0.64796 0.65651 0.68180 0.70012 0.71303 0.77892 0.93045 0.93885 0.95633 0.96662 0.96858 0.98712 0.99781 1.00702 1.01477 1.02286 1.03581 1.03855 1.05115 1.06324 1.06804 1.08363 1.09025 1.09566 1.09932 1.10371 1.11113 1.11540 1.12352 1.14112 1.16351 1.17248 1.22737 1.23688 1.25164 1.25641 1.28062 1.28237 1.29762 1.31182 1.31980 1.32836 1.33472 1.34580 1.35167 1.35679 1.36874 1.37345 1.39545 1.40715 1.41275 1.41434 1.42676 1.43420 1.44226 1.44643 1.46291 1.47444 1.48501 1.49956 1.51498 1.53168 1.53904 1.55011 1.58410 1.58799 1.60485 1.61769 1.62542 1.63349 1.64308 1.65268 1.67591 1.69127 1.72042 1.72453 1.73514 1.75789 1.77630 1.79853 1.81298 1.84400 1.88604 1.98711 2.00929 2.01701 2.02873 2.03237 2.04406 2.05260 2.06788 2.11517 2.18633 2.21407 2.25269 2.26129 2.29566 2.31313 2.32005 2.33455 2.36525 2.38436 2.40342 2.41586 2.43319 2.46892 2.57586 2.59689 2.61538 2.63514 2.65861 2.69343 2.70562 2.72122 2.72796 2.75649 2.76732 2.79659 2.82286 2.85210 2.86907 2.94235 3.07220 3.07986 3.08900 3.09294 3.11284 3.11645 3.12108 3.13582 3.14936 3.15135 3.15946 3.16755 3.18845 3.21258 3.23731 3.27794 3.29505 3.31159 3.31432 3.32388 3.32682 3.33631 3.36375 3.45735 3.61268 3.68092 3.69627 3.70435 3.71841 3.72542 3.74483 3.77286 3.79852 3.80372 3.81542 3.81912 3.83083 3.84232 3.88027 3.89460 3.89874 3.90691 3.92455 3.92949 3.93352 3.93689 3.94799 3.96488 3.97334 4.08200 4.23631 4.25106 4.38622 4.63589 4.65343 4.99222 5.00498 5.01385 5.01826 5.03246 5.04457 5.06243 5.10051 5.35627 5.37986 5.39531 5.40938 5.44124 5.45640 5.48504 5.55319 5.63964 5.64343 5.64701 5.66891 5.67707 5.69344 5.74143 5.80127 6.31915 6.32293 6.35272 6.40853 6.41961 6.44412 6.52164 6.60963 6.65096 14.55257 49.87051 49.88350 49.89283 49.92429 49.92636 49.93408 49.95087 49.97885 66.82869 66.83539 66.85236 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 0.965466 -0.401278 -0.440502 -0.413789 -0.895156 0.556619 0.589026 0.312601 0.311271 -0.802238 0.405723 -0.734467 0.392920 0.423278 0.326130 -0.663345 0.348618 -0.715225 0.405492 -0.649187 0.375062 0.293392 -0.697125 0.308379 0.388150 -0.774183 0.440005 0.344363 -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 0.965466 -0.401278 -0.440502 -0.413789 0.250489 0.026763 -0.015416 -0.002126 0.001538 0.019267 -0.000596 0.010185 -0.00000 -2.53818227e+00 3.24766667e-01 -2.81393770e-01 1.08508269e+02 1.66340080e+00 1.06100602e+02 -8.55550451e-01 2.99232267e-01 9.97760996e+01 -9.2903 -0.0003 0.0011 0.0012 4.0732 10.9600 22.7359 36.0782 47.4376 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 22.3723 36.0486 47.0274 55.8217 60.1005 65.1670 74.7063 80.5131 97.6880 107.3610 135.7056 151.0785 175.4818 191.1210 200.1147 221.3074 226.0458 229.0035 238.2217 259.5140 269.3101 280.8532 283.5231 293.9053 309.1204 315.2343 352.7002 358.8950 366.5982 387.5370 395.8450 451.5001 464.3050 485.5564 497.9065 502.0394 509.8755 533.2922 542.4476 650.0028 704.5492 726.4878 733.1536 749.1133 767.4087 807.7471 830.5746 859.7040 909.1011 988.4059 1042.5840 1092.3317 1202.5247 1323.8247 1589.5294 1603.8351 1614.8149 1619.0235 1628.7528 1649.1231 1661.7766 1744.7249 2099.2475 2769.1830 3303.0370 3332.0422 3340.9401 3396.8747 3468.7785 3485.3968 3494.6069 3669.3498 3742.8804 3819.4790 3826.1654 3826.8913 3830.0659 3832.6888 6.0359 6.5698 6.7468 7.2669 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 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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/ CONF14 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 56 945.4162693266 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) -0.0299196110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394210 0.000000 1.435464 2.301872 0.000000 1.394079 2.313115 2.300955 0.000000 1.489230 2.342244 2.395255 2.340549 0.000000 2.117182 2.574848 2.719181 3.249402 1.017970 0.000000 2.160247 3.295402 2.699758 2.657020 1.056244 1.675142 0.000000 2.850050 3.952514 1.845209 2.877942 3.641550 4.173507 3.443423 0.000000 6.106329 7.390988 5.216875 6.138127 6.075703 6.409715 5.275531 3.843319 0.000000 3.418864 4.675081 3.617876 3.604171 2.496416 2.957098 1.440388 3.703020 4.375771 0.000000 3.766885 5.003477 3.615481 4.163646 2.930156 3.148409 1.964057 3.607306 3.776817 0.985453 0.000000 3.462212 3.575511 3.676435 4.735094 2.583833 1.569901 3.029211 5.184457 7.030055 4.000341 3.882844 0.000000 3.481100 3.743605 3.295503 4.789590 2.842651 1.955689 3.137425 4.679893 6.382037 3.959743 3.633739 0.988113 0.000000 3.508728 4.863218 3.634569 3.352106 2.949919 3.614306 1.970269 3.294572 3.951125 0.987690 1.572173 4.801327 4.693921 0.000000 3.698908 3.436651 3.968183 5.025341 3.082619 2.110910 3.744523 5.646699 7.812007 4.857261 4.788236 0.966000 1.557875 5.604239 0.000000 3.708803 4.873344 2.805237 3.511995 4.370674 4.951048 3.989603 0.972781 3.188168 3.921463 3.789037 5.969487 5.441752 3.333540 6.504593 0.000000 4.226405 5.247414 3.309515 3.896617 5.100918 5.703177 4.827861 1.549093 3.750845 4.845665 4.752400 6.728808 6.190400 4.211374 7.182936 0.965591 0.000000 5.539942 6.753437 4.519251 5.738402 5.581917 5.831899 4.885457 3.267431 0.965344 4.195713 3.512533 6.361263 5.645221 3.890058 7.093661 2.771143 3.380719 0.000000 4.840807 6.058747 3.818765 4.927062 5.076258 5.441965 4.457594 2.366234 1.545676 3.943833 3.428562 6.151394 5.481173 3.510684 6.828314 1.794044 2.421206 0.981167 0.000000 3.764326 4.310193 2.893314 4.932666 3.582878 3.079381 3.598716 3.763691 5.130972 4.073798 3.461709 2.731832 1.767799 4.569151 3.203208 4.409055 5.104565 4.277652 4.176420 0.000000 3.994269 4.793002 3.166522 5.002503 3.616009 3.236927 3.344017 3.662688 4.369237 3.477351 2.717453 3.071482 2.209223 3.975987 3.754813 4.142801 4.941244 3.583772 3.616190 0.981702 0.000000 2.976306 3.567362 1.957639 4.108223 3.109882 2.813265 3.225440 2.949757 4.999818 3.867900 3.411425 2.909658 2.089819 4.215603 3.304460 3.702449 4.343363 4.143927 3.824091 0.969680 1.534500 0.000000 4.161718 5.516712 4.149735 3.485093 4.160597 4.988553 3.399897 3.123920 3.752968 2.740974 3.146965 6.295269 6.108029 1.755334 7.007902 2.768462 3.390519 3.907174 3.312235 5.692219 5.156312 5.157006 0.000000 4.021810 5.286221 4.271259 3.075999 4.132515 5.066061 3.526375 3.438051 4.685906 3.152639 3.757851 6.500196 6.423423 2.233656 7.138361 3.217366 3.695277 4.794947 4.115804 6.181727 5.751546 5.561782 0.965506 0.000000 3.830119 5.169177 3.542523 3.244672 4.099919 4.882940 3.458774 2.242769 3.363998 3.027081 3.235639 6.136169 5.830743 2.137721 6.794695 1.798558 2.419348 3.359217 2.601952 5.204187 4.744722 4.591906 0.981091 1.543609 0.000000 4.721283 5.830001 4.070624 5.361938 4.112004 4.016084 3.385027 3.926999 3.200738 2.744943 1.762892 4.193538 3.587083 3.145475 5.062777 4.040711 4.950592 2.718795 3.031040 2.774822 1.799594 3.075260 4.328120 5.101161 4.132017 0.000000 4.959545 6.138714 4.134045 5.441560 4.598169 4.649904 3.853060 3.560051 2.254861 3.134458 2.227208 4.977152 4.308446 3.236285 5.798384 3.472970 4.329029 1.738739 2.170943 3.197514 2.292027 3.330238 4.030840 4.885531 3.714013 0.988474 0.000000 5.608361 6.682009 5.010610 6.260611 4.864623 4.679840 4.110526 4.874361 3.551427 3.334617 2.373996 4.656172 4.088502 3.801787 5.546859 4.926600 5.824069 3.214071 3.733039 3.395770 2.431280 3.872761 5.020289 5.826257 4.923349 0.965204 1.565502 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:1.6651,-1.0353,-.2556;2.966,-1.0642,-.7561;.7985,-.4656,-1.248;1.1997,-2.3085,.07;1.6482,-.1972,.9753;2.051,.7291,.8491;.6986,-.0765,1.4217;-.9269,-1.0911,-1.4393;-4.2455,.4966,-.3271;-.5858,.123,2.0423;-1.0078,.8833,1.5786;2.5085,2.2107,.6038;1.8291,2.4373,-.077;-1.1391,-.6646,1.8206;3.3573,2.2295,.1431;-1.8612,-1.3503,-1.3607;-2.0296,-1.9677,-2.0838;-3.5191,.8167,-.8763;-2.9858,.0201,-1.0855;.4419,2.4047,-1.1722;-.3263,2.4136,-.561;.539,1.4684,-1.4052;-2.0508,-2.0732,1.305;-1.4891,-2.8419,1.4656;-2.0119,-1.9301,.3352;-1.6849,2.1807,.5958;-2.4213,1.7534,.0936;-2.0683,2.9406,1.051; 0.6394520 0.4702866 0.3690507 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= 1.45D-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 -936.559145298759 -936.559145299 1 9.335150424700e+02 -4.110780749184e+03 1.295308253209e+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. PT187.100S Fri May 5 13:06:04 2023 -24.65954 -24.64980 -24.64976 -19.16238 -19.14192 -19.13485 -19.13209 -19.12751 -19.12736 -19.12696 -19.12124 -6.87185 -1.21041 -1.16712 -1.16488 -1.06328 -1.03419 -1.02632 -1.02490 -1.01829 -1.00949 -1.00502 -1.00226 -0.59494 -0.57887 -0.55504 -0.54545 -0.54271 -0.53830 -0.53814 -0.53496 -0.53170 -0.52421 -0.51253 -0.50028 -0.44620 -0.43930 -0.43213 -0.42499 -0.42377 -0.41106 -0.40873 -0.40237 -0.39846 -0.39337 -0.38738 -0.37900 -0.37679 -0.37290 -0.33821 -0.33679 -0.33314 -0.33104 -0.32543 -0.32423 -0.32107 -0.00573 0.01740 0.02524 0.03203 0.05265 0.06315 0.07791 0.08795 0.09040 0.10190 0.11317 0.12474 0.12762 0.13204 0.13954 0.14511 0.15000 0.15640 0.16558 0.16831 0.16942 0.17481 0.18590 0.19153 0.19522 0.19840 0.20871 0.21311 0.22287 0.22620 0.23760 0.23784 0.24178 0.24478 0.24869 0.25599 0.25693 0.26153 0.26984 0.27424 0.27806 0.28097 0.28761 0.28829 0.29206 0.29277 0.29897 0.30583 0.30745 0.31048 0.31902 0.33832 0.34917 0.35994 0.36638 0.37406 0.38092 0.39388 0.41200 0.41777 0.43514 0.45155 0.45499 0.46478 0.48508 0.50143 0.51382 0.52013 0.52820 0.53927 0.54687 0.55442 0.56048 0.56741 0.57749 0.58433 0.59375 0.59751 0.60479 0.60927 0.62705 0.64100 0.64796 0.65651 0.68180 0.70012 0.71303 0.77892 0.93045 0.93885 0.95633 0.96662 0.96858 0.98712 0.99781 1.00702 1.01477 1.02286 1.03581 1.03855 1.05115 1.06324 1.06804 1.08363 1.09025 1.09566 1.09932 1.10371 1.11113 1.11540 1.12352 1.14112 1.16351 1.17248 1.22737 1.23688 1.25164 1.25641 1.28062 1.28237 1.29762 1.31183 1.31980 1.32836 1.33472 1.34580 1.35167 1.35679 1.36874 1.37345 1.39545 1.40715 1.41275 1.41434 1.42676 1.43420 1.44226 1.44643 1.46291 1.47444 1.48501 1.49956 1.51498 1.53168 1.53904 1.55011 1.58410 1.58799 1.60485 1.61769 1.62542 1.63349 1.64308 1.65268 1.67591 1.69127 1.72042 1.72453 1.73514 1.75789 1.77630 1.79853 1.81298 1.84400 1.88604 1.98711 2.00929 2.01701 2.02873 2.03237 2.04406 2.05260 2.06788 2.11517 2.18633 2.21407 2.25269 2.26129 2.29566 2.31313 2.32005 2.33455 2.36525 2.38436 2.40342 2.41586 2.43319 2.46892 2.57586 2.59689 2.61538 2.63514 2.65861 2.69343 2.70562 2.72122 2.72796 2.75649 2.76732 2.79659 2.82286 2.85210 2.86907 2.94235 3.07220 3.07986 3.08900 3.09294 3.11284 3.11645 3.12108 3.13582 3.14936 3.15135 3.15946 3.16755 3.18845 3.21258 3.23731 3.27794 3.29505 3.31159 3.31432 3.32388 3.32682 3.33631 3.36374 3.45735 3.61268 3.68092 3.69627 3.70435 3.71841 3.72542 3.74483 3.77286 3.79852 3.80372 3.81542 3.81912 3.83083 3.84232 3.88027 3.89460 3.89874 3.90691 3.92455 3.92949 3.93352 3.93689 3.94799 3.96488 3.97334 4.08200 4.23631 4.25106 4.38622 4.63589 4.65343 4.99222 5.00498 5.01385 5.01826 5.03246 5.04457 5.06243 5.10051 5.35627 5.37986 5.39531 5.40938 5.44124 5.45640 5.48504 5.55319 5.63964 5.64344 5.64701 5.66891 5.67707 5.69344 5.74143 5.80127 6.31915 6.32293 6.35272 6.40853 6.41961 6.44412 6.52164 6.60964 6.65096 14.55257 49.87051 49.88350 49.89283 49.92429 49.92636 49.93408 49.95088 49.97885 66.82869 66.83539 66.85236 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 0.965465 -0.401278 -0.440502 -0.413789 -0.895156 0.556619 0.589026 0.312601 0.311271 -0.802238 0.405723 -0.734465 0.392920 0.423278 0.326129 -0.663345 0.348618 -0.715225 0.405492 -0.649188 0.375063 0.293392 -0.697125 0.308379 0.388150 -0.774183 0.440006 0.344363 -0.00000 -6.4514 0.8255 -0.7152 6.5432 -69.8206 -73.8567 -83.0819 8.9175 0.7370 10.3173 5.7658 1.7297 -7.4955 8.9175 0.7370 10.3173 -38.1894 -16.8808 -29.6133 -37.7419 41.2414 4.9477 -5.5795 -27.3401 14.3375 -41.0347 -1590.4985 -1175.5916 -647.3989 97.0952 -36.6501 -27.1649 71.0186 21.4939 51.5613 -477.4856 -455.9035 -293.8076 63.1903 -26.6023 9.4750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591453 RMSD=5.322e-09 Dipole=-1.6718122,0.3294723,-1.9296412 Quadrupole=-1.9206806,-8.6128211,10.5335017,4.9454888,-2.243568,-2.1757568 PG=C01 [X(B1F3H16O8)] 0 1.8097427693 0.0270956687 0.7707235406 0 2.6748146495 0.517351629 1.7480269786 0 1.0372608236 1.1170705494 0.2455728732 0 2.4952484879 -0.5842713826 -0.2779746938 0 0.9081590592 -0.9797348993 1.3962194688 0 0.4262488701 -0.6421541833 2.2269206183 0 0.1826201878 -1.3937145563 0.7497940813 0 0.5745085781 1.1476565845 -1.5404065147 0 -2.8073949534 0.4033364733 -3.2076854955 0 -0.8306405066 -1.9617697034 -0.101871124 0 -1.5947142891 -1.3396767215 -0.0842803932 0 -0.4444892145 -0.0614351793 3.3970352557 0 -0.8926048842 0.6481190381 2.8754101156 0 -0.4824434722 -1.9300105769 -1.0256032335 0 0.1144693712 0.3976445307 4.0373219454 0 0.2273759285 1.0049756282 -2.4378715383 0 0.7536142862 1.5666040281 -3.020978201 0 -2.5427869632 1.0165402444 -2.5106536892 0 -1.5627549104 1.0420155519 -2.550361489 0 -1.4672136857 1.6966908232 1.5733208194 0 -2.0291724883 1.0980664708 1.0351849764 0 -0.6233503904 1.7101748494 1.0958360813 0 0.2069023913 -1.756695125 -2.6305836111 0 1.1136325401 -2.0846255909 -2.5805480295 0 0.2923942 -0.7795762542 -2.6522498955 0 -2.8389278593 -0.0913888934 -0.0455695251 0 -2.8319640428 0.29448769 -0.9555873894 0 -3.7481665542 -0.3636443388 0.1298770471 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:1.8097,.0271,.7707;2.6748,.5174,1.748;1.0373,1.1171,.2456;2.4952,-.5843,-.278;.9082,-.9797,1.3962;.4262,-.6422,2.2269;.1826,-1.3937,.7498;.5745,1.1477,-1.5404;-2.8074,.4033,-3.2077;-.8306,-1.9618,-.1019;-1.5947,-1.3397,-.0843;-.4445,-.0614,3.397;-.8926,.6481,2.8754;-.4824,-1.93,-1.0256;.1145,.3976,4.0373;.2274,1.005,-2.4379;.7536,1.5666,-3.021;-2.5428,1.0165,-2.5107;-1.5628,1.042,-2.5504;-1.4672,1.6967,1.5733;-2.0292,1.0981,1.0352;-.6233,1.7102,1.0958;.2069,-1.7567,-2.6306;1.1136,-2.0846,-2.5805;.2924,-.7796,-2.6522;-2.8389,-.0914,-.0456;-2.832,.2945,-.9556;-3.7482,-.3636,.1299; 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/ CONF14 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 56 945.4162693266 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) -0.0299196110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394210 0.000000 1.435464 2.301872 0.000000 1.394079 2.313115 2.300955 0.000000 1.489230 2.342244 2.395255 2.340549 0.000000 2.117182 2.574848 2.719181 3.249402 1.017970 0.000000 2.160247 3.295402 2.699758 2.657020 1.056244 1.675142 0.000000 2.850050 3.952514 1.845209 2.877942 3.641550 4.173507 3.443423 0.000000 6.106329 7.390988 5.216875 6.138127 6.075703 6.409715 5.275531 3.843319 0.000000 3.418864 4.675081 3.617876 3.604171 2.496416 2.957098 1.440388 3.703020 4.375771 0.000000 3.766885 5.003477 3.615481 4.163646 2.930156 3.148409 1.964057 3.607306 3.776817 0.985453 0.000000 3.462212 3.575511 3.676435 4.735094 2.583833 1.569901 3.029211 5.184457 7.030055 4.000341 3.882844 0.000000 3.481100 3.743605 3.295503 4.789590 2.842651 1.955689 3.137425 4.679893 6.382037 3.959743 3.633739 0.988113 0.000000 3.508728 4.863218 3.634569 3.352106 2.949919 3.614306 1.970269 3.294572 3.951125 0.987690 1.572173 4.801327 4.693921 0.000000 3.698908 3.436651 3.968183 5.025341 3.082619 2.110910 3.744523 5.646699 7.812007 4.857261 4.788236 0.966000 1.557875 5.604239 0.000000 3.708803 4.873344 2.805237 3.511995 4.370674 4.951048 3.989603 0.972781 3.188168 3.921463 3.789037 5.969487 5.441752 3.333540 6.504593 0.000000 4.226405 5.247414 3.309515 3.896617 5.100918 5.703177 4.827861 1.549093 3.750845 4.845665 4.752400 6.728808 6.190400 4.211374 7.182936 0.965591 0.000000 5.539942 6.753437 4.519251 5.738402 5.581917 5.831899 4.885457 3.267431 0.965344 4.195713 3.512533 6.361263 5.645221 3.890058 7.093661 2.771143 3.380719 0.000000 4.840807 6.058747 3.818765 4.927062 5.076258 5.441965 4.457594 2.366234 1.545676 3.943833 3.428562 6.151394 5.481173 3.510684 6.828314 1.794044 2.421206 0.981167 0.000000 3.764326 4.310193 2.893314 4.932666 3.582878 3.079381 3.598716 3.763691 5.130972 4.073798 3.461709 2.731832 1.767799 4.569151 3.203208 4.409055 5.104565 4.277652 4.176420 0.000000 3.994269 4.793002 3.166522 5.002503 3.616009 3.236927 3.344017 3.662688 4.369237 3.477351 2.717453 3.071482 2.209223 3.975987 3.754813 4.142801 4.941244 3.583772 3.616190 0.981702 0.000000 2.976306 3.567362 1.957639 4.108223 3.109882 2.813265 3.225440 2.949757 4.999818 3.867900 3.411425 2.909658 2.089819 4.215603 3.304460 3.702449 4.343363 4.143927 3.824091 0.969680 1.534500 0.000000 4.161718 5.516712 4.149735 3.485093 4.160597 4.988553 3.399897 3.123920 3.752968 2.740974 3.146965 6.295269 6.108029 1.755334 7.007902 2.768462 3.390519 3.907174 3.312235 5.692219 5.156312 5.157006 0.000000 4.021810 5.286221 4.271259 3.075999 4.132515 5.066061 3.526375 3.438051 4.685906 3.152639 3.757851 6.500196 6.423423 2.233656 7.138361 3.217366 3.695277 4.794947 4.115804 6.181727 5.751546 5.561782 0.965506 0.000000 3.830119 5.169177 3.542523 3.244672 4.099919 4.882940 3.458774 2.242769 3.363998 3.027081 3.235639 6.136169 5.830743 2.137721 6.794695 1.798558 2.419348 3.359217 2.601952 5.204187 4.744722 4.591906 0.981091 1.543609 0.000000 4.721283 5.830001 4.070624 5.361938 4.112004 4.016084 3.385027 3.926999 3.200738 2.744943 1.762892 4.193538 3.587083 3.145475 5.062777 4.040711 4.950592 2.718795 3.031040 2.774822 1.799594 3.075260 4.328120 5.101161 4.132017 0.000000 4.959545 6.138714 4.134045 5.441560 4.598169 4.649904 3.853060 3.560051 2.254861 3.134458 2.227208 4.977152 4.308446 3.236285 5.798384 3.472970 4.329029 1.738739 2.170943 3.197514 2.292027 3.330238 4.030840 4.885531 3.714013 0.988474 0.000000 5.608361 6.682009 5.010610 6.260611 4.864623 4.679840 4.110526 4.874361 3.551427 3.334617 2.373996 4.656172 4.088502 3.801787 5.546859 4.926600 5.824069 3.214071 3.733039 3.395770 2.431280 3.872761 5.020289 5.826257 4.923349 0.965204 1.565502 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:1.6651,-1.0353,-.2556;2.966,-1.0642,-.7561;.7985,-.4656,-1.248;1.1997,-2.3085,.07;1.6482,-.1972,.9753;2.051,.7291,.8491;.6986,-.0765,1.4217;-.9269,-1.0911,-1.4393;-4.2455,.4966,-.3271;-.5858,.123,2.0423;-1.0078,.8833,1.5786;2.5085,2.2107,.6038;1.8291,2.4373,-.077;-1.1391,-.6646,1.8206;3.3573,2.2295,.1431;-1.8612,-1.3503,-1.3607;-2.0296,-1.9677,-2.0838;-3.5191,.8167,-.8763;-2.9858,.0201,-1.0855;.4419,2.4047,-1.1722;-.3263,2.4136,-.561;.539,1.4684,-1.4052;-2.0508,-2.0732,1.305;-1.4891,-2.8419,1.4656;-2.0119,-1.9301,.3352;-1.6849,2.1807,.5958;-2.4213,1.7534,.0936;-2.0683,2.9406,1.051; 0.6394520 0.4702866 0.3690507 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= 1.45D-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 -936.559145298759 -936.559145299 1 9.335150424700e+02 -4.110780749184e+03 1.295308253209e+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 7.7733 159.50 0.0405 0.000 56 57 0.67567 56 58 0.11424 56 59 0.12916 -936.273481890 2 Singlet-A 7.8312 158.32 0.0456 0.000 54 57 -0.20962 55 57 0.63167 55 58 -0.15187 3 Singlet-A 7.8774 157.39 0.0179 0.000 54 57 0.62640 54 58 -0.13334 54 59 0.12137 55 57 0.21372 4 Singlet-A 8.0350 154.31 0.0329 0.000 50 57 0.15560 51 57 -0.10594 51 58 0.10272 52 57 0.16762 53 57 0.61814 5 Singlet-A 8.0805 153.44 0.0406 0.000 50 57 0.27178 50 58 -0.12597 51 57 -0.17957 52 57 0.53304 53 57 -0.24874 6 Singlet-A 8.1566 152.01 0.1080 0.000 50 57 0.39334 50 58 -0.13038 51 57 -0.38676 52 57 -0.37854 7 Singlet-A 8.2152 150.92 0.0958 0.000 50 57 0.43023 51 57 0.47741 51 58 0.20212 53 58 0.13685 8 Singlet-A 8.5351 145.26 0.0214 0.000 56 57 -0.14305 56 58 0.66771 9 Singlet-A 8.6676 143.04 0.0073 0.000 53 57 0.10745 54 58 -0.14989 55 57 0.16189 55 58 0.59853 55 59 0.15829 55 60 -0.10436 10 Singlet-A 8.7289 142.04 0.0032 0.000 53 58 -0.10283 54 57 0.18988 54 58 0.56111 54 59 -0.10568 54 61 -0.10849 55 58 0.18082 55 59 -0.17391 11 Singlet-A 8.7801 141.21 0.0061 0.000 53 58 -0.12662 56 57 -0.11177 56 59 0.62272 12 Singlet-A 8.7840 141.15 0.0026 0.000 51 57 -0.17138 51 58 0.21641 52 58 -0.10978 53 58 0.48345 54 59 -0.21526 56 59 0.19117 13 Singlet-A 8.8434 140.20 0.0044 0.000 51 58 -0.10573 52 58 -0.11466 54 58 0.25933 55 58 -0.11041 55 59 0.56662 55 61 0.11325 56 59 -0.10541 14 Singlet-A 8.8639 139.88 0.0249 0.000 50 58 0.13963 51 57 -0.12308 51 58 0.30595 54 58 0.10646 54 59 0.48389 54 61 0.14847 55 58 0.18070 55 60 0.14212 15 Singlet-A 8.9082 139.18 0.0064 0.000 51 58 0.36366 52 58 0.42375 53 58 -0.22862 54 59 -0.22679 55 59 0.19301 16 Singlet-A 8.9317 138.81 0.0037 0.000 51 58 -0.27466 52 58 0.45811 53 58 0.32493 53 59 -0.16518 17 Singlet-A 8.9828 138.02 0.0043 0.000 52 58 -0.12839 53 59 -0.20259 54 59 -0.17654 54 60 -0.11550 55 60 0.29639 56 60 0.50143 18 Singlet-A 9.0006 137.75 0.0076 0.000 52 58 -0.10208 54 60 -0.18424 55 59 0.13937 55 60 0.44486 56 60 -0.42462 19 Singlet-A 9.0159 137.52 0.0552 0.000 50 57 0.15083 50 58 0.27547 51 58 -0.18308 52 58 0.11760 52 59 0.29231 52 61 0.10267 53 59 0.36478 53 61 0.10622 55 60 0.11128 56 60 0.16728 20 Singlet-A 9.0510 136.98 0.0042 0.000 50 57 0.11461 50 58 0.55604 51 58 -0.11934 52 59 -0.19398 53 58 -0.11038 53 59 -0.16958 55 60 -0.10322 56 60 -0.10149 PT9592.400S Fri May 5 13:26:04 2023 -24.65954 -24.64980 -24.64976 -19.16238 -19.14192 -19.13485 -19.13209 -19.12751 -19.12736 -19.12696 -19.12124 -6.87185 -1.21041 -1.16712 -1.16488 -1.06328 -1.03419 -1.02632 -1.02490 -1.01829 -1.00949 -1.00502 -1.00226 -0.59494 -0.57887 -0.55504 -0.54545 -0.54271 -0.53830 -0.53814 -0.53496 -0.53170 -0.52421 -0.51253 -0.50028 -0.44620 -0.43930 -0.43213 -0.42499 -0.42377 -0.41106 -0.40873 -0.40237 -0.39846 -0.39337 -0.38738 -0.37900 -0.37679 -0.37290 -0.33821 -0.33679 -0.33314 -0.33104 -0.32543 -0.32423 -0.32107 -0.00573 0.01740 0.02524 0.03203 0.05265 0.06315 0.07791 0.08795 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1.41434 1.42676 1.43420 1.44226 1.44643 1.46291 1.47444 1.48501 1.49956 1.51498 1.53168 1.53904 1.55011 1.58410 1.58799 1.60485 1.61769 1.62542 1.63349 1.64308 1.65268 1.67591 1.69127 1.72042 1.72453 1.73514 1.75789 1.77630 1.79853 1.81298 1.84400 1.88604 1.98711 2.00929 2.01701 2.02873 2.03237 2.04406 2.05260 2.06788 2.11517 2.18633 2.21407 2.25269 2.26129 2.29566 2.31313 2.32005 2.33455 2.36525 2.38436 2.40342 2.41586 2.43319 2.46892 2.57586 2.59689 2.61538 2.63514 2.65861 2.69343 2.70562 2.72122 2.72796 2.75649 2.76732 2.79659 2.82286 2.85210 2.86907 2.94235 3.07220 3.07986 3.08900 3.09294 3.11284 3.11645 3.12108 3.13582 3.14936 3.15135 3.15946 3.16755 3.18845 3.21258 3.23731 3.27794 3.29505 3.31159 3.31432 3.32388 3.32682 3.33631 3.36374 3.45735 3.61268 3.68092 3.69627 3.70435 3.71841 3.72542 3.74483 3.77286 3.79852 3.80372 3.81542 3.81912 3.83083 3.84232 3.88027 3.89460 3.89874 3.90691 3.92455 3.92949 3.93352 3.93689 3.94799 3.96488 3.97334 4.08200 4.23631 4.25106 4.38622 4.63589 4.65343 4.99222 5.00498 5.01385 5.01826 5.03246 5.04457 5.06243 5.10051 5.35627 5.37986 5.39531 5.40938 5.44124 5.45640 5.48504 5.55319 5.63964 5.64344 5.64701 5.66891 5.67707 5.69344 5.74143 5.80127 6.31915 6.32293 6.35272 6.40853 6.41961 6.44412 6.52164 6.60964 6.65096 14.55257 49.87051 49.88350 49.89283 49.92429 49.92636 49.93408 49.95088 49.97885 66.82869 66.83539 66.85236 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 0.965465 -0.401278 -0.440502 -0.413789 -0.895156 0.556619 0.589026 0.312601 0.311271 -0.802238 0.405723 -0.734465 0.392920 0.423278 0.326129 -0.663345 0.348618 -0.715225 0.405492 -0.649188 0.375063 0.293392 -0.697125 0.308379 0.388150 -0.774183 0.440006 0.344363 -0.00000 -6.4514 0.8255 -0.7152 6.5432 -69.8206 -73.8567 -83.0819 8.9175 0.7370 10.3173 5.7658 1.7297 -7.4955 8.9175 0.7370 10.3173 -38.1894 -16.8808 -29.6133 -37.7419 41.2414 4.9477 -5.5795 -27.3401 14.3375 -41.0347 -1590.4985 -1175.5916 -647.3989 97.0952 -36.6501 -27.1649 71.0186 21.4939 51.5613 -477.4856 -455.9035 -293.8076 63.1903 -26.6023 9.4750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591453 RMSD=5.322e-09 PG=C01 [X(B1F3H16O8)] 0 1.8097427693 0.0270956687 0.7707235406 0 2.6748146495 0.517351629 1.7480269786 0 1.0372608236 1.1170705494 0.2455728732 0 2.4952484879 -0.5842713826 -0.2779746938 0 0.9081590592 -0.9797348993 1.3962194688 0 0.4262488701 -0.6421541833 2.2269206183 0 0.1826201878 -1.3937145563 0.7497940813 0 0.5745085781 1.1476565845 -1.5404065147 0 -2.8073949534 0.4033364733 -3.2076854955 0 -0.8306405066 -1.9617697034 -0.101871124 0 -1.5947142891 -1.3396767215 -0.0842803932 0 -0.4444892145 -0.0614351793 3.3970352557 0 -0.8926048842 0.6481190381 2.8754101156 0 -0.4824434722 -1.9300105769 -1.0256032335 0 0.1144693712 0.3976445307 4.0373219454 0 0.2273759285 1.0049756282 -2.4378715383 0 0.7536142862 1.5666040281 -3.020978201 0 -2.5427869632 1.0165402444 -2.5106536892 0 -1.5627549104 1.0420155519 -2.550361489 0 -1.4672136857 1.6966908232 1.5733208194 0 -2.0291724883 1.0980664708 1.0351849764 0 -0.6233503904 1.7101748494 1.0958360813 0 0.2069023913 -1.756695125 -2.6305836111 0 1.1136325401 -2.0846255909 -2.5805480295 0 0.2923942 -0.7795762542 -2.6522498955 0 -2.8389278593 -0.0913888934 -0.0455695251 0 -2.8319640428 0.29448769 -0.9555873894 0 -3.7481665542 -0.3636443388 0.1298770471 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:1.8097,.0271,.7707;2.6748,.5174,1.748;1.0373,1.1171,.2456;2.4952,-.5843,-.278;.9082,-.9797,1.3962;.4262,-.6422,2.2269;.1826,-1.3937,.7498;.5745,1.1477,-1.5404;-2.8074,.4033,-3.2077;-.8306,-1.9618,-.1019;-1.5947,-1.3397,-.0843;-.4445,-.0614,3.397;-.8926,.6481,2.8754;-.4824,-1.93,-1.0256;.1145,.3976,4.0373;.2274,1.005,-2.4379;.7536,1.5666,-3.021;-2.5428,1.0165,-2.5107;-1.5628,1.042,-2.5504;-1.4672,1.6967,1.5733;-2.0292,1.0981,1.0352;-.6233,1.7102,1.0958;.2069,-1.7567,-2.6306;1.1136,-2.0846,-2.5805;.2924,-.7796,-2.6522;-2.8389,-.0914,-.0456;-2.832,.2945,-.9556;-3.7482,-.3636,.1299; 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/ CONF14 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 56 945.4162693266 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) -0.0299196110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394210 0.000000 1.435464 2.301872 0.000000 1.394079 2.313115 2.300955 0.000000 1.489230 2.342244 2.395255 2.340549 0.000000 2.117182 2.574848 2.719181 3.249402 1.017970 0.000000 2.160247 3.295402 2.699758 2.657020 1.056244 1.675142 0.000000 2.850050 3.952514 1.845209 2.877942 3.641550 4.173507 3.443423 0.000000 6.106329 7.390988 5.216875 6.138127 6.075703 6.409715 5.275531 3.843319 0.000000 3.418864 4.675081 3.617876 3.604171 2.496416 2.957098 1.440388 3.703020 4.375771 0.000000 3.766885 5.003477 3.615481 4.163646 2.930156 3.148409 1.964057 3.607306 3.776817 0.985453 0.000000 3.462212 3.575511 3.676435 4.735094 2.583833 1.569901 3.029211 5.184457 7.030055 4.000341 3.882844 0.000000 3.481100 3.743605 3.295503 4.789590 2.842651 1.955689 3.137425 4.679893 6.382037 3.959743 3.633739 0.988113 0.000000 3.508728 4.863218 3.634569 3.352106 2.949919 3.614306 1.970269 3.294572 3.951125 0.987690 1.572173 4.801327 4.693921 0.000000 3.698908 3.436651 3.968183 5.025341 3.082619 2.110910 3.744523 5.646699 7.812007 4.857261 4.788236 0.966000 1.557875 5.604239 0.000000 3.708803 4.873344 2.805237 3.511995 4.370674 4.951048 3.989603 0.972781 3.188168 3.921463 3.789037 5.969487 5.441752 3.333540 6.504593 0.000000 4.226405 5.247414 3.309515 3.896617 5.100918 5.703177 4.827861 1.549093 3.750845 4.845665 4.752400 6.728808 6.190400 4.211374 7.182936 0.965591 0.000000 5.539942 6.753437 4.519251 5.738402 5.581917 5.831899 4.885457 3.267431 0.965344 4.195713 3.512533 6.361263 5.645221 3.890058 7.093661 2.771143 3.380719 0.000000 4.840807 6.058747 3.818765 4.927062 5.076258 5.441965 4.457594 2.366234 1.545676 3.943833 3.428562 6.151394 5.481173 3.510684 6.828314 1.794044 2.421206 0.981167 0.000000 3.764326 4.310193 2.893314 4.932666 3.582878 3.079381 3.598716 3.763691 5.130972 4.073798 3.461709 2.731832 1.767799 4.569151 3.203208 4.409055 5.104565 4.277652 4.176420 0.000000 3.994269 4.793002 3.166522 5.002503 3.616009 3.236927 3.344017 3.662688 4.369237 3.477351 2.717453 3.071482 2.209223 3.975987 3.754813 4.142801 4.941244 3.583772 3.616190 0.981702 0.000000 2.976306 3.567362 1.957639 4.108223 3.109882 2.813265 3.225440 2.949757 4.999818 3.867900 3.411425 2.909658 2.089819 4.215603 3.304460 3.702449 4.343363 4.143927 3.824091 0.969680 1.534500 0.000000 4.161718 5.516712 4.149735 3.485093 4.160597 4.988553 3.399897 3.123920 3.752968 2.740974 3.146965 6.295269 6.108029 1.755334 7.007902 2.768462 3.390519 3.907174 3.312235 5.692219 5.156312 5.157006 0.000000 4.021810 5.286221 4.271259 3.075999 4.132515 5.066061 3.526375 3.438051 4.685906 3.152639 3.757851 6.500196 6.423423 2.233656 7.138361 3.217366 3.695277 4.794947 4.115804 6.181727 5.751546 5.561782 0.965506 0.000000 3.830119 5.169177 3.542523 3.244672 4.099919 4.882940 3.458774 2.242769 3.363998 3.027081 3.235639 6.136169 5.830743 2.137721 6.794695 1.798558 2.419348 3.359217 2.601952 5.204187 4.744722 4.591906 0.981091 1.543609 0.000000 4.721283 5.830001 4.070624 5.361938 4.112004 4.016084 3.385027 3.926999 3.200738 2.744943 1.762892 4.193538 3.587083 3.145475 5.062777 4.040711 4.950592 2.718795 3.031040 2.774822 1.799594 3.075260 4.328120 5.101161 4.132017 0.000000 4.959545 6.138714 4.134045 5.441560 4.598169 4.649904 3.853060 3.560051 2.254861 3.134458 2.227208 4.977152 4.308446 3.236285 5.798384 3.472970 4.329029 1.738739 2.170943 3.197514 2.292027 3.330238 4.030840 4.885531 3.714013 0.988474 0.000000 5.608361 6.682009 5.010610 6.260611 4.864623 4.679840 4.110526 4.874361 3.551427 3.334617 2.373996 4.656172 4.088502 3.801787 5.546859 4.926600 5.824069 3.214071 3.733039 3.395770 2.431280 3.872761 5.020289 5.826257 4.923349 0.965204 1.565502 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:1.6651,-1.0353,-.2556;2.966,-1.0642,-.7561;.7985,-.4656,-1.248;1.1997,-2.3085,.07;1.6482,-.1972,.9753;2.051,.7291,.8491;.6986,-.0765,1.4217;-.9269,-1.0911,-1.4393;-4.2455,.4966,-.3271;-.5858,.123,2.0423;-1.0078,.8833,1.5786;2.5085,2.2107,.6038;1.8291,2.4373,-.077;-1.1391,-.6646,1.8206;3.3573,2.2295,.1431;-1.8612,-1.3503,-1.3607;-2.0296,-1.9677,-2.0838;-3.5191,.8167,-.8763;-2.9858,.0201,-1.0855;.4419,2.4047,-1.1722;-.3263,2.4136,-.561;.539,1.4684,-1.4052;-2.0508,-2.0732,1.305;-1.4891,-2.8419,1.4656;-2.0119,-1.9301,.3352;-1.6849,2.1807,.5958;-2.4213,1.7534,.0936;-2.0683,2.9406,1.051; 0.6394520 0.4702866 0.3690507 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= 3.89D-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= 673 673 673 673 673 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565373695969 -936.602628266129 -0.037254570160 -936.602796824262 -0.000168558133 -936.602955379552 -0.000158555290 -936.602965240062 -0.000009860510 -936.602966112485 -0.000000872423 -936.602966150459 -0.000000037974 -936.602966161249 -0.000000010790 -936.602966161307 -0.000000000058 -936.602966161336 -0.000000000029 -936.602966161 10 9.333945077408e+02 -4.111073414082e+03 1.295677631974e+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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5.76493 5.77386 5.78163 5.80856 5.82084 5.83260 5.89536 5.89895 5.91828 5.93770 5.95029 6.09474 6.38839 6.45058 6.47649 6.49742 6.52452 6.62177 6.63952 6.64604 6.64809 6.66851 6.68762 6.71864 6.72472 6.74347 6.75384 6.81827 6.86004 6.89560 6.91949 6.92770 6.94798 6.95158 6.96913 6.98804 6.99342 7.00113 7.01402 7.01995 7.03121 7.03755 7.04713 7.07726 7.10420 7.12042 7.13990 7.16184 7.18386 7.22986 7.34572 7.36724 7.39163 7.43915 7.45048 7.65319 8.03255 8.05152 14.37285 14.37559 14.38385 14.38787 14.39196 14.39578 14.40297 14.40374 14.40838 14.41630 14.43238 14.44195 14.44432 14.44481 14.44961 14.45665 14.46362 14.46778 14.47499 14.48407 14.49142 14.50207 14.52536 14.60079 14.66727 14.67106 14.67825 14.68520 14.69124 14.69761 14.71085 14.76877 14.93965 15.03854 15.04890 15.05161 15.06600 15.07432 15.07481 15.09131 15.99900 19.32309 19.34453 19.35897 19.36196 19.36940 19.38653 19.41355 19.42899 19.45234 19.46485 19.48515 19.56399 19.57341 19.61825 19.62440 50.01003 50.02151 50.02845 50.03648 50.06023 50.07143 50.08635 50.13042 66.98894 67.06331 67.07709 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 1.214032 -0.448646 -0.447953 -0.428076 -1.187766 0.604971 0.765699 0.338683 0.291775 -0.963770 0.468892 -0.787088 0.479863 0.479016 0.286317 -0.658452 0.308278 -0.775958 0.466359 -0.786404 0.435797 0.333370 -0.737433 0.280898 0.447808 -0.780801 0.497960 0.302631 -0.00000 -6.4186 1.0305 -0.5719 6.5259 -69.2798 -73.1931 -81.9561 8.8944 0.8862 9.9966 5.5299 1.6165 -7.1464 8.8944 0.8862 9.9966 -38.6596 -14.3014 -28.0812 -37.2431 41.1918 5.3312 -5.7133 -26.4486 14.1724 -39.5462 -1583.4819 -1169.2281 -640.1451 95.0442 -34.4807 -26.9993 68.8851 20.9081 49.8756 -474.5422 -450.7972 -289.7145 60.7409 -25.5147 10.7186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF14water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6029662 RMSD=2.355e-09 Dipole=-1.7388817,0.2931048,-1.8661291 Quadrupole=-2.1006648,-8.2668007,10.3674655,4.7667052,-2.2468121,-2.1912205 PG=C01 [X(B1F3H16O8)] 0 1.8097427693 0.0270956687 0.7707235406 0 2.6748146495 0.517351629 1.7480269786 0 1.0372608236 1.1170705494 0.2455728732 0 2.4952484879 -0.5842713826 -0.2779746938 0 0.9081590592 -0.9797348993 1.3962194688 0 0.4262488701 -0.6421541833 2.2269206183 0 0.1826201878 -1.3937145563 0.7497940813 0 0.5745085781 1.1476565845 -1.5404065147 0 -2.8073949534 0.4033364733 -3.2076854955 0 -0.8306405066 -1.9617697034 -0.101871124 0 -1.5947142891 -1.3396767215 -0.0842803932 0 -0.4444892145 -0.0614351793 3.3970352557 0 -0.8926048842 0.6481190381 2.8754101156 0 -0.4824434722 -1.9300105769 -1.0256032335 0 0.1144693712 0.3976445307 4.0373219454 0 0.2273759285 1.0049756282 -2.4378715383 0 0.7536142862 1.5666040281 -3.020978201 0 -2.5427869632 1.0165402444 -2.5106536892 0 -1.5627549104 1.0420155519 -2.550361489 0 -1.4672136857 1.6966908232 1.5733208194 0 -2.0291724883 1.0980664708 1.0351849764 0 -0.6233503904 1.7101748494 1.0958360813 0 0.2069023913 -1.756695125 -2.6305836111 0 1.1136325401 -2.0846255909 -2.5805480295 0 0.2923942 -0.7795762542 -2.6522498955 0 -2.8389278593 -0.0913888934 -0.0455695251 0 -2.8319640428 0.29448769 -0.9555873894 0 -3.7481665542 -0.3636443388 0.1298770471