Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 9-agua-BF3/ CONF362 water EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6052,-1.0402,1.1836;-.4432,-1.4989,2.0505;1.7062,-1.9485,1.3427;.153,-1.1086,-.1706;1.2748,.444,2.3763;-1.7814,1.5285,1.1729;3.4644,.4209,-.3879;-1.0277,2.1884,-.598;-2.9256,-.7717,.0485;-.2434,1.5444,1.1182;-1.7207,-1.3144,-.7116;2.2577,1.0221,.3593;1.8443,1.0965,-1.6429;.8771,-.0049,-2.1227;3.818,-1.6707,-1.2554;3.0686,-1.6402,.0894;-2.7362,.5808,-3.4262;-2.8582,.0443,-1.9534;-.1118,1.7274,-1.8968;-1.7564,1.7355,-2.0313;-2.1064,-.4941,2.0734;-3.5421,.0941,2.2581;.9738,.329,1.4657;-1.0325,2.1034,.9058;-2.6839,-1.2042,-.8012;2.9234,1.2386,-.3302;1.1278,.913,-2.3124;3.9076,-1.3777,-.3365;-2.9219,.8627,-2.5188;-.9581,2.251,-1.6333;-2.7921,.0566,1.6475; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124604/Gau-285122.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124604/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF #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 9-agua-BF3/ CONF362 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 16 23 24 31 26 28 24 30 25 31 23 24 25 23 26 26 27 27 28 28 29 25 29 27 30 29 30 31 31 1.4356 1.4361 1.4294 1.4457 1.9433 1.8767 0.9659 0.9811 1.8475 0.9822 1.8531 1.5062 1.0395 0.9836 1.8057 1.7549 0.9901 0.9736 1.8311 0.9826 1.7052 0.9976 0.9703 0.9686 0.9768 0.9682 1.7078 0.9968 1.5403 1.0295 1.5356 1.0303 0.9772 0.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 24 26 25 3 2 1 1 1 5 5 10 6 6 8 9 9 11 7 7 12 13 13 14 7 7 15 17 17 18 8 8 19 6 6 6 9 9 21 1 1 1 1 1 1 2 3 6 7 9 16 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 21 16 31 28 31 28 31 5 10 12 10 12 12 8 10 10 11 18 18 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 9 21 22 21 22 22 106.9155 109.0137 111.772 108.4947 112.4502 108.1088 117.8402 112.2534 162.6163 159.7456 161.5328 163.5013 152.4748 112.0961 116.1335 114.7923 108.6836 107.8261 95.9961 107.8951 102.6553 104.0912 102.3198 103.6663 104.2269 103.3522 103.5297 95.3409 103.2068 107.4374 103.8554 104.194 93.8724 104.6454 106.281 108.5043 103.7691 106.2256 107.6188 106.4737 100.2792 100.197 123.7226 100.3309 121.2772 106.888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 23 23 26 25 27 29 24 23 23 26 25 27 29 8 10 12 13 18 19 20 8 10 12 13 18 19 20 30 24 26 27 29 30 30 30 24 26 27 29 30 30 4 9 8 1 6 1 1 4 9 8 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.6321 180.2302 170.5438 171.6769 179.9874 174.465 183.5635 178.4678 191.5003 179.8725 180.2112 181.7875 181.0353 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 24 24 24 28 28 26 26 1 1 5 5 12 12 1 1 5 5 10 10 6 6 10 10 31 31 25 25 25 9 9 11 11 7 7 12 12 3 3 13 13 14 14 17 17 18 18 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 6 6 7 7 7 7 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 9 25 25 25 25 26 26 26 26 16 16 27 27 27 27 29 29 29 29 21 21 21 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 21 16 24 24 31 31 31 26 26 28 28 24 24 24 24 24 24 26 26 26 26 26 26 30 30 30 30 25 25 31 31 31 29 29 29 29 27 27 27 27 28 28 30 30 30 30 30 30 30 30 31 31 31 21 21 21 16 16 16 5 10 12 5 10 12 5 10 12 31 28 8 10 9 21 22 12 13 15 16 6 8 6 8 6 8 7 13 7 13 7 13 19 20 19 20 11 18 6 21 22 17 20 17 20 14 19 14 19 7 15 8 20 8 20 8 19 8 19 6 9 22 -179.523 -62.4263 57.0225 171.4843 54.0457 -65.4816 58.9981 -66.7544 -177.5348 -61.2692 172.9783 62.1979 178.9793 53.2268 -57.5536 32.4216 107.0585 91.9887 -17.5667 -72.9557 29.6245 147.9799 31.2311 -67.7154 94.5582 -11.6134 35.5423 -74.9172 -90.5093 159.0312 156.957 46.4975 -39.3118 64.6162 85.6909 -170.3811 -161.1154 -57.1874 -110.2833 3.4289 -1.77 111.9422 9.6768 -98.5023 55.7886 -46.6824 -163.8269 -178.3072 67.5539 76.0195 -38.1194 46.3758 153.3924 -57.8541 49.1625 -77.6917 176.5422 -40.006 -154.2296 68.924 -45.2995 -157.6737 -45.6796 -45.5907 66.4034 -61.5921 40.9458 168.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1089.4896160846 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 38 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00089 0.00168 0.00260 0.00373 0.00418 0.00529 0.00656 0.00786 0.00979 0.01215 0.01287 0.01351 0.01545 0.01650 0.01915 0.02055 0.02334 0.02454 0.02683 0.03199 0.03327 0.03780 0.04042 0.04278 0.04497 0.04716 0.04894 0.05262 0.05481 0.05597 0.05630 0.05932 0.05963 0.06109 0.06359 0.06629 0.06813 0.06881 0.07097 0.07330 0.07651 0.07846 0.08402 0.08468 0.08605 0.08940 0.09190 0.09557 0.09721 0.09983 0.10301 0.10921 0.11241 0.11995 0.12533 0.13063 0.14313 0.15262 0.15731 0.16406 0.16585 0.17986 0.19220 0.21644 0.36006 0.38059 0.39151 0.39494 0.39997 0.41365 0.41746 0.44861 0.46763 0.46969 0.47735 0.49260 0.49911 0.50070 0.51503 0.52837 0.53124 0.53677 0.53775 0.53944 0.54248 0.59066 -1.18443482e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.69378 2.69428 2.70361 2.72282 3.62811 3.53978 1.82444 1.85109 3.48998 1.84969 3.53611 2.84980 1.95764 1.84778 3.50463 3.35538 1.86083 1.83436 3.48880 1.85058 3.35405 1.86705 1.83475 1.82463 1.83776 1.82521 3.25625 1.87317 2.93066 1.93665 2.92523 1.93445 1.83727 1.82438 1.87573 1.88727 1.96032 1.88229 1.96268 1.89274 2.10398 2.06978 2.84645 2.85690 2.82210 3.00421 2.71633 1.95051 1.97830 2.01355 1.89429 1.86715 1.74562 1.91472 1.80019 1.81646 1.79678 1.80802 1.86010 1.78844 1.76159 1.60131 1.78883 1.87640 1.74962 1.91327 1.65084 1.82824 1.84967 1.93424 1.77042 1.85248 1.86733 1.86192 1.67570 1.72760 2.17777 1.68681 2.22939 1.85318 3.09762 2.99981 3.13748 2.88763 2.99542 3.06563 3.04960 3.17762 3.14972 3.36178 3.14961 3.12397 3.20466 3.18171 -3.10025 -1.07256 1.01531 3.10156 1.07059 -1.01544 1.03827 -1.10898 -3.10699 -1.08031 3.05563 1.05762 3.12295 0.97569 -1.02232 0.47132 0.64405 1.74423 -0.18298 -1.39224 0.31346 2.35465 0.24927 -1.39614 1.84520 -0.03006 0.59139 -1.37587 -1.57332 2.74261 2.73539 0.76813 -0.64870 1.10825 1.52210 -3.00414 -2.75911 -1.00216 -1.86916 0.10565 0.03983 2.01464 0.22388 -1.71170 0.90651 -0.83548 -2.86735 -2.98853 1.28154 1.42792 -0.58519 0.99573 2.77307 -0.78753 0.98980 -0.25174 -2.20100 -0.91234 -2.87256 0.93907 -1.02115 -2.81552 -0.86447 -0.86681 1.08424 -0.93962 0.75666 3.06893 -0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 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-0.00009 -0.00002 -0.00002 0.00039 0.00020 -0.00042 -0.00021 0.00017 -0.00027 0.00001 -0.00011 -0.00011 -0.00009 -0.00006 0.00010 -0.00011 -0.00012 -0.00015 -0.00014 0.00010 0.00017 0.00010 0.00024 0.00040 0.00042 0.00025 0.00041 0.00043 0.00019 0.00035 0.00037 0.00032 -0.00374 -0.00056 -0.00047 0.00111 0.00089 0.00077 -0.00089 -0.00094 0.00090 0.00070 -0.00013 -0.00032 -0.00021 -0.00041 -0.00021 -0.00040 -0.00023 0.00012 0.00000 0.00035 -0.00010 0.00025 0.00015 -0.00013 0.00020 -0.00008 0.00081 0.00082 -0.00095 -0.00065 -0.00039 0.00014 -0.00028 0.00014 -0.00027 -0.00019 -0.00003 -0.00012 0.00003 0.00333 0.00284 -0.00066 -0.00056 -0.00057 -0.00047 -0.00031 -0.00050 -0.00004 -0.00024 -0.00042 -0.00038 -0.00059 -0.00001 0.00003 -0.00006 0.00007 0.00001 0.00010 0.00000 0.00000 0.00008 0.00001 -0.00000 0.00005 -0.00002 0.00002 -0.00024 0.00008 -0.00001 0.00000 -0.00001 0.00001 -0.00013 0.00003 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00002 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0.00041 0.00022 0.00046 0.00036 0.00071 -0.00362 -0.00090 -0.00079 0.00148 0.00116 0.00105 -0.00086 -0.00095 0.00095 0.00071 -0.00006 -0.00018 -0.00007 -0.00018 -0.00009 -0.00021 -0.00023 0.00010 -0.00007 0.00026 -0.00019 0.00014 0.00000 -0.00021 0.00001 -0.00020 0.00105 0.00097 -0.00106 -0.00073 -0.00029 0.00001 -0.00048 -0.00000 -0.00050 -0.00034 -0.00013 -0.00031 -0.00010 0.00331 0.00274 -0.00035 -0.00033 -0.00024 -0.00022 -0.00038 -0.00047 -0.00005 -0.00013 -0.00074 -0.00058 -0.00100 2.69385 2.69427 2.70352 2.72278 3.62813 3.53969 1.82443 1.85109 3.48986 1.84966 3.53675 2.84994 1.95760 1.84777 3.50441 3.35501 1.86086 1.83433 3.48871 1.85058 3.35430 1.86701 1.83475 1.82461 1.83776 1.82521 3.25658 1.87311 2.92997 1.93683 2.92495 1.93450 1.83728 1.82439 1.87575 1.88721 1.96030 1.88231 1.96264 1.89282 2.10433 2.06990 2.84645 2.85670 2.82274 3.00401 2.71612 1.95065 1.97819 2.01347 1.89410 1.86721 1.74580 1.91480 1.80024 1.81632 1.79681 1.80804 1.86016 1.78843 1.76190 1.60133 1.78882 1.87626 1.74991 1.91372 1.65110 1.82828 1.84971 1.93451 1.77087 1.85250 1.86733 1.86175 1.67595 1.72728 2.17816 1.68650 2.22917 1.85315 3.09758 3.00010 3.13758 2.88727 2.99510 3.06589 3.04946 3.17759 3.14976 3.36166 3.14960 3.12390 3.20474 3.18156 -3.10058 -1.07288 1.01503 3.10161 1.07069 -1.01541 1.03854 -1.10848 -3.10659 -1.08003 3.05614 1.05802 3.12317 0.97615 -1.02196 0.47203 0.64043 1.74333 -0.18377 -1.39076 0.31462 2.35571 0.24840 -1.39709 1.84614 -0.02935 0.59133 -1.37605 -1.57339 2.74242 2.73529 0.76792 -0.64893 1.10835 1.52202 -3.00388 -2.75930 -1.00202 -1.86916 0.10545 0.03984 2.01444 0.22493 -1.71073 0.90545 -0.83621 -2.86763 -2.98852 1.28106 1.42792 -0.58569 0.99539 2.77294 -0.78784 0.98971 -0.24843 -2.19826 -0.91269 -2.87289 0.93884 -1.02136 -2.81590 -0.86494 -0.86686 1.08410 -0.94036 0.75608 3.06792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001612 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.619300e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 16 23 24 31 26 28 24 30 25 31 23 24 25 23 26 26 27 27 28 28 29 25 29 27 30 29 30 31 31 1.4255 1.4258 1.4307 1.4409 1.9199 1.8732 0.9655 0.9796 1.8468 0.9788 1.8712 1.508 1.0359 0.9778 1.8546 1.7756 0.9847 0.9707 1.8462 0.9793 1.7749 0.988 0.9709 0.9656 0.9725 0.9659 1.7231 0.9912 1.5508 1.0248 1.548 1.0237 0.9722 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 24 26 25 3 2 1 1 1 5 5 10 6 6 8 9 9 11 7 7 12 13 13 14 7 7 15 17 17 18 8 8 19 6 6 6 9 9 21 1 1 1 1 1 1 2 3 6 7 9 16 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 21 16 31 28 31 28 31 5 10 12 10 12 12 8 10 10 11 18 18 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 9 21 22 21 22 22 107.4712 108.1324 112.3179 107.8471 112.4532 108.4463 120.5491 118.5899 163.0893 163.6885 161.6946 172.1287 155.6343 111.7559 113.3482 115.3677 108.5348 106.9801 100.0166 109.7052 103.1433 104.0758 102.9481 103.5918 106.576 102.4702 100.9315 91.7484 102.4922 107.5096 100.2461 109.6224 94.5861 104.7505 105.9782 110.8236 101.4378 106.1395 106.9902 106.6803 96.0108 98.9842 124.7767 96.6472 127.7348 106.1794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 23 23 26 25 27 29 24 23 23 26 25 27 8 10 12 13 18 19 20 8 10 12 13 18 19 30 24 26 27 29 30 30 30 24 26 27 29 30 4 9 8 1 6 1 1 4 9 8 1 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.4806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8766 179.7643 165.4492 171.625 175.6476 174.7294 182.0642 180.4657 192.6157 180.4592 178.9905 183.6134 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 24 24 24 28 28 26 26 1 1 5 5 12 12 1 1 5 5 10 10 6 6 10 10 31 31 25 25 25 9 9 11 11 7 7 12 12 3 3 13 13 14 14 17 17 18 18 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 6 6 7 7 7 7 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 9 25 25 25 25 26 26 26 26 16 16 27 27 27 27 29 29 29 29 21 21 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 21 16 24 24 31 31 31 26 26 28 28 24 24 24 24 24 24 26 26 26 26 26 26 30 30 30 30 25 25 31 31 31 29 29 29 29 27 27 27 27 28 28 30 30 30 30 30 30 30 30 31 31 21 21 21 16 16 16 5 10 12 5 10 12 5 10 12 31 28 8 10 9 21 22 12 13 15 16 6 8 6 8 6 8 7 13 7 13 7 13 19 20 19 20 11 18 6 21 22 17 20 17 20 14 19 14 19 7 15 8 20 8 20 8 19 8 19 6 9 -177.631 -61.453 58.1731 177.7061 61.3403 -58.1802 59.4886 -63.5398 -178.0173 -61.8972 175.0744 60.5969 178.9316 55.9032 -58.5743 27.0046 36.9011 99.9369 -10.4839 -79.7693 17.9597 134.9116 14.2819 -79.9928 105.7219 -1.7221 33.8841 -78.8313 -90.1448 157.1398 156.7262 44.0109 -37.1679 63.4979 87.2097 -172.1245 -158.0856 -57.4198 -107.095 6.0533 2.282 115.4304 12.8275 -98.0733 51.9392 -47.8696 -164.2868 -171.2301 73.4269 81.814 -33.5291 57.0513 158.8852 -45.1224 56.7115 -14.4235 -126.1082 -52.273 -164.5855 53.805 -58.5074 -161.3174 -49.5307 -49.6646 62.1221 -53.8364 43.3535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342752610 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6052,-1.0403,1.1836;-.4432,-1.4989,2.0505;1.7062,-1.9485,1.3427;.153,-1.1086,-.1706;1.2748,.444,2.3763;-1.7814,1.5285,1.1729;3.4644,.4209,-.3879;-1.0277,2.1884,-.598;-2.9256,-.7717,.0485;-.2434,1.5444,1.1182;-1.7207,-1.3144,-.7116;2.2577,1.0221,.3592;1.8443,1.0965,-1.6429;.8771,-.0049,-2.1227;3.818,-1.6708,-1.2554;3.0686,-1.6402,.0894;-2.7362,.5808,-3.4262;-2.8582,.0443,-1.9534;-.1118,1.7274,-1.8968;-1.7564,1.7355,-2.0313;-2.1064,-.4941,2.0734;-3.5421,.0941,2.2581;.9738,.329,1.4657;-1.0325,2.1034,.9058;-2.6839,-1.2042,-.8012;2.9234,1.2386,-.3302;1.1278,.913,-2.3124;3.9076,-1.3777,-.3365;-2.9219,.8627,-2.5188;-.9581,2.251,-1.6333;-2.7921,.0566,1.6475; 0.000000 1.435550 0.000000 1.436107 2.307141 0.000000 1.429381 2.332587 2.325481 0.000000 2.018351 2.613810 2.641668 3.186810 0.000000 3.506315 3.424275 4.927609 3.535726 3.458930 0.000000 3.574872 4.990014 3.420578 3.654006 3.526491 5.583982 0.000000 4.032951 4.577305 5.324881 3.528029 4.146212 2.034599 4.831894 0.000000 3.718502 3.270956 4.951109 3.104761 4.953745 2.804355 6.514960 3.575150 0.000000 2.721152 3.189098 4.006416 2.976001 2.257985 1.539055 4.156676 1.993814 3.701727 0.000000 3.012802 3.048812 4.045480 1.961093 4.647597 3.411370 5.477337 3.572487 1.524530 3.701831 0.000000 2.768281 4.063216 3.177346 3.041394 2.317088 4.151166 1.541386 3.615301 5.493660 2.665309 4.736381 0.000000 3.753734 5.060592 4.266736 3.144961 4.111499 4.610971 2.157775 3.245403 5.394744 3.490357 4.403336 2.045723 0.000000 3.475232 4.624900 4.058747 2.356430 4.538771 4.503284 3.143997 3.280773 4.445470 3.762820 3.233292 3.020027 1.542391 0.000000 4.082701 5.395908 3.359586 3.863278 4.912171 6.890936 2.291848 6.229486 6.927128 5.697873 5.576751 3.506147 3.421060 3.489466 0.000000 2.761465 4.024723 1.876692 2.975035 3.576561 5.893807 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4.348806 6.137119 0.000000 3.815202 4.975151 4.458210 2.855615 4.563495 4.484679 3.061173 3.003430 4.774832 3.665792 3.665680 2.865908 0.987998 0.970909 4.019222 4.094495 4.122605 3.996937 1.550837 3.001223 5.445168 6.492943 3.657740 3.990491 4.355219 2.742434 0.000000 3.701377 4.994928 2.839634 3.869981 4.189187 6.671989 1.871227 6.216919 6.957447 5.386091 5.717611 3.022213 3.560204 3.855205 0.965552 0.972503 7.891646 7.291837 5.435688 6.838612 6.608973 8.109471 3.871248 6.276225 6.686415 2.824054 4.157363 0.000000 5.504589 5.715176 6.698397 4.412423 6.492670 3.872253 6.842312 2.993189 3.053159 4.549900 3.108819 6.032347 4.881582 3.939052 7.586850 7.312877 0.965861 0.991236 3.020126 1.547964 4.858692 4.970804 5.638916 4.051960 2.707560 6.374208 4.055528 7.737183 0.000000 4.575975 5.224831 5.761177 3.809019 4.912000 3.024459 4.978744 1.035938 3.962670 2.922763 3.683328 4.020114 3.031798 2.874498 6.388717 6.052483 3.068714 2.898954 1.024834 1.023669 4.756391 5.236305 4.105916 2.543005 3.884090 4.282061 2.572819 6.328660 2.568585 0.000000 3.640345 2.834086 4.949937 3.708550 4.209295 1.846816 6.670761 3.628010 1.854568 3.003072 2.982908 5.424839 5.798897 4.958636 7.531312 6.461015 5.148077 3.646901 4.778809 4.239425 0.972241 0.965421 3.856457 2.798555 2.799783 6.288974 5.536938 7.260515 4.288527 4.416927 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0723,-1.2847,-.0936;.3496,-2.5134,-.0855;2.3651,-1.5522,-.632;.4059,-.382,-.9812;1.5626,-1.2564,1.8553;-1.8941,-.7254,1.6684;3.1353,1.5607,.4641;-1.6626,1.2896,1.3275;-2.5402,-1.3147,-.9398;-.456,-.2077,1.8457;-1.3966,-.577,-1.6267;2.004,.949,1.287;1.1441,2.3694,.0794;.3854,1.5711,-.9794;3.9825,1.0759,-1.7026;3.5599,-.1254,-.8455;-3.5637,2.1911,-1.7117;-3.1456,.7342,-1.3306;-.9194,2.3292,.288;-2.5145,1.9866,.0909;-1.4754,-2.5681,.5083;-2.894,-2.9467,1.0029;1.1345,-.6779,1.2117;-1.3889,.0087,2.0749;-2.3489,-.7454,-1.7115;2.4583,1.802,1.1286;.3829,2.4402,-.5466;4.1295,.6628,-.8423;-3.5537,1.5651,-.9762;-1.795,2.1688,.7959;-2.3637,-2.2097,.6748; 0.5880385 0.3763493 0.3010306 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= 402 402 402 402 402 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.52D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 -2.03947672e+00 -3.37192911e-01 -2.42338245e-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 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.001504290 -0.000653487 0.000709973 0.002517287 0.001568451 -0.003763770 -0.003964324 0.003822024 -0.002129610 0.001280433 -0.000537328 0.004537930 -0.000140807 -0.000383350 -0.000441184 0.000861287 0.000667768 -0.000411690 -0.003419557 0.001493817 0.000694929 0.000504769 0.001025742 -0.001917247 0.001046365 -0.001353074 -0.002526454 -0.003352272 0.001731820 -0.000648858 -0.002214656 -0.000078999 -0.000432228 0.002219753 -0.000615020 -0.001610326 -0.002456086 -0.000678919 -0.001742502 -0.000006511 0.002042757 -0.000434470 0.000558017 0.000501047 0.002815151 0.004560343 0.000387448 -0.000129022 -0.000804043 0.000033563 0.002186780 -0.000131206 0.002807642 -0.001815254 -0.001304392 0.001860348 -0.000544663 0.002109753 0.000428953 0.002297560 -0.003732215 0.002184313 -0.001897838 0.002564862 -0.000694846 -0.000519767 0.001170312 -0.002114150 0.000127908 0.001328165 -0.003279617 0.000646254 0.002794802 0.000950244 0.002324725 0.000776141 -0.000036656 0.001538620 0.001569989 -0.002203495 0.002374583 -0.003695766 -0.002181233 -0.002451594 0.000445579 -0.002232445 -0.000955329 -0.000400175 -0.003258376 0.000700296 0.000818444 -0.001204942 0.003417099 0.004560343 0.001942761 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04199830878 -1013.04199884080 -0.000000532016 -1013.04199883440 0.000000006393 -1013.04199885115 -0.000000016746 -1013.04199885126 -0.000000000113 -1013.04199885126 0.000000000006 -1013.04199885 6 1.009729592243e+03 -4.584723842767e+03 1.469477138072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37144.900S Wed Mar 13 18:16:24 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.920519 -0.436345 -0.400874 -0.459323 0.332022 0.371110 0.387608 0.488710 0.357743 0.385056 0.284465 0.386297 0.403712 0.293874 0.309236 0.302384 0.329544 0.427137 0.484030 0.501652 0.321653 0.363280 -0.792544 -0.724598 -0.635384 -0.788793 -0.658822 -0.635978 -0.749007 -0.682738 -0.685626 -0.00000 -24.65367 -24.64732 -24.64672 -19.17069 -19.14045 -19.13421 -19.13114 -19.12973 -19.12787 -19.12491 -19.12464 -19.11533 -6.86055 -1.20315 -1.16177 -1.15697 -1.07597 -1.03166 -1.02618 -1.02313 -1.01950 -1.01683 -1.00755 -1.00650 -0.99701 -0.58327 -0.56922 -0.56642 -0.55433 -0.54321 -0.54114 -0.53605 -0.53424 -0.52886 -0.52479 -0.51701 -0.50529 -0.49857 -0.44524 -0.44274 -0.42884 -0.42525 -0.41988 -0.41728 -0.41067 -0.40875 -0.40775 -0.40091 -0.39336 -0.38806 -0.38069 -0.37465 -0.36124 -0.33786 -0.33588 -0.33297 -0.33047 -0.32660 -0.32390 -0.32253 -0.31611 -0.00683 0.01619 0.02392 0.03083 0.05412 0.06609 0.07749 0.08404 0.09328 0.09856 0.10975 0.12078 0.12398 0.12600 0.13524 0.14336 0.14739 0.15015 0.16024 0.16250 0.16660 0.17035 0.17051 0.17530 0.18000 0.19006 0.19763 0.19915 0.20798 0.21189 0.21589 0.22103 0.22693 0.23126 0.23858 0.24129 0.24451 0.24964 0.25022 0.25389 0.26151 0.26304 0.26651 0.27055 0.27431 0.27853 0.28159 0.28849 0.29174 0.29954 0.30249 0.30733 0.31202 0.31892 0.32166 0.33641 0.35125 0.36276 0.36373 0.38045 0.38829 0.39196 0.41952 0.42697 0.44507 0.45873 0.46475 0.48371 0.48856 0.49595 0.50785 0.51362 0.51499 0.52508 0.53776 0.54260 0.54571 0.54896 0.56051 0.56657 0.57095 0.57510 0.58201 0.59693 0.60347 0.62204 0.62851 0.64668 0.66068 0.66291 0.66928 0.67976 0.69020 0.70140 0.71517 0.77031 0.92628 0.93985 0.95459 0.95700 0.97007 0.97715 0.98615 0.99061 1.00118 1.00662 1.01781 1.02469 1.03220 1.04039 1.05295 1.05514 1.06388 1.06718 1.07699 1.08599 1.09396 1.09983 1.10464 1.10758 1.12131 1.12846 1.15469 1.18173 1.19778 1.21036 1.22238 1.23994 1.25782 1.27398 1.27957 1.29861 1.30245 1.31182 1.32559 1.33533 1.34085 1.34656 1.36032 1.37176 1.37704 1.37896 1.39100 1.40159 1.40400 1.41174 1.42096 1.42559 1.44128 1.44782 1.46290 1.47199 1.47970 1.48071 1.48595 1.52191 1.53210 1.54558 1.56214 1.57629 1.58317 1.59703 1.60527 1.62226 1.63514 1.64313 1.66127 1.67833 1.69543 1.70642 1.70994 1.71783 1.72996 1.75577 1.75668 1.78729 1.79308 1.83548 1.84341 1.85417 1.87622 1.94305 2.01038 2.02386 2.03867 2.03918 2.09610 2.12803 2.13730 2.18470 2.19422 2.22394 2.23617 2.24579 2.26231 2.28650 2.30280 2.31252 2.33789 2.34648 2.39513 2.40111 2.42065 2.43994 2.47804 2.49147 2.54310 2.57493 2.62028 2.66118 2.67819 2.68973 2.70506 2.72129 2.73135 2.74526 2.75753 2.76088 2.78132 2.80615 2.81555 2.85724 2.88443 2.92352 3.07099 3.08058 3.09275 3.10055 3.10276 3.11505 3.12143 3.12769 3.13878 3.14850 3.15117 3.15697 3.16153 3.17051 3.17145 3.19190 3.24223 3.27921 3.29718 3.31011 3.31569 3.31890 3.34303 3.35123 3.38097 3.38566 3.49978 3.52594 3.66156 3.66283 3.69337 3.70215 3.71193 3.73256 3.75362 3.78349 3.80297 3.81671 3.82177 3.84288 3.85421 3.86923 3.87290 3.88633 3.89972 3.90563 3.91720 3.92416 3.92917 3.94248 3.94577 3.95690 3.96776 3.97268 4.09363 4.20680 4.23264 4.35983 4.65020 4.66885 4.96784 4.98960 4.99658 5.01302 5.01599 5.04377 5.06215 5.17935 5.18937 5.33128 5.36781 5.37997 5.40485 5.43185 5.44328 5.46165 5.49712 5.56753 5.63371 5.63558 5.64971 5.65809 5.66998 5.72096 5.73111 5.74741 5.75311 6.33732 6.34145 6.40987 6.42570 6.44295 6.46517 6.56211 6.65519 6.69443 14.55409 49.86237 49.88481 49.90601 49.91398 49.92180 49.93377 49.94669 49.95499 49.98081 66.82875 66.84964 66.86297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.999495 -0.445985 -0.427336 -0.499366 0.330851 0.376794 0.391617 0.472073 0.349485 0.375366 0.285811 0.388518 0.384539 0.298927 0.312338 0.313174 0.329564 0.416123 0.476838 0.501909 0.317217 0.366250 -0.781512 -0.715179 -0.626916 -0.790293 -0.659719 -0.650810 -0.743072 -0.655946 -0.690756 -0.00000 -2.05898919e+00 -6.65348255e-01 -1.23170660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2334 -1.6911 -0.3131 5.5088 -95.7429 -83.2963 -83.7498 2.5788 -3.3351 -21.0860 -8.1466 4.3000 3.8465 2.5788 -3.3351 -21.0860 -72.5038 -49.8881 -23.1227 -61.6126 -24.3947 -18.4059 18.9068 -3.0272 3.2538 7.8245 -2984.9672 -1335.8645 -696.9503 39.4219 -80.7584 60.2235 -106.5968 -12.4651 -84.4790 -533.6923 -472.0107 -317.4603 -183.9389 -15.1738 -47.0391 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0419989 3.912E-9 1.559E-5 -5.5401319,-10.4602271,16.000359,-3.4995813,-5.7637107,6.2932615 C01 [X(B1F3H18O9)] -2.1645666 0.0801553 0.0743126 -0.000030442 -0.000018536 -0.000024051 0.000001344 0.000012482 -0.000009543 0.000028402 0.000025515 -0.000007722 0.000010561 -0.000003155 0.000040931 0.000004643 0.000016475 -0.000005915 0.000006696 -0.000006832 0.000028154 0.000008442 0.000011901 -0.000030650 0.000001106 -0.000004342 -0.000008038 0.000019220 -0.000013442 0.000031634 0.000000052 0.000006429 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6245,-1.0051,1.1324;-.4277,-1.4567,1.9814;1.7128,-1.9145,1.2788;.1683,-1.0816,-.2214;1.3058,.4664,2.3198;-1.8326,1.4808,1.142;3.492,.4091,-.43;-1.0462,2.2005,-.6168;-2.8999,-.7801,-.0057;-.2951,1.5267,1.1002;-1.668,-1.2449,-.7738;2.324,1.0473,.3179;1.8051,1.0319,-1.6685;.7338,-.0513,-1.7815;3.9189,-1.822,-1.1281;3.2501,-1.647,.2424;-2.903,.6932,-3.4354;-2.9021,.1319,-1.9769;-.1412,1.7103,-1.903;-1.7771,1.7804,-2.0416;-2.1111,-.5345,2.024;-3.5167,.0331,2.3441;1.0045,.3569,1.4091;-1.0904,2.0658,.8846;-2.6303,-1.1575,-.8665;2.9933,1.249,-.3679;1.0379,.7562,-2.2266;4.0265,-1.3777,-.2776;-3.0024,.9599,-2.5124;-.9652,2.2635,-1.6477;-2.8282,.0167,1.6675; Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 9-agua-BF3/ CONF362 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6245,-1.0051,1.1324;-.4277,-1.4567,1.9814;1.7128,-1.9145,1.2788;.1683,-1.0816,-.2214;1.3058,.4664,2.3198;-1.8326,1.4808,1.142;3.492,.4091,-.43;-1.0462,2.2005,-.6168;-2.8999,-.7801,-.0057;-.2951,1.5267,1.1002;-1.668,-1.2449,-.7738;2.324,1.0473,.3179;1.8051,1.0319,-1.6685;.7338,-.0513,-1.7815;3.9189,-1.822,-1.1281;3.2501,-1.647,.2424;-2.903,.6933,-3.4354;-2.9021,.1319,-1.9769;-.1411,1.7103,-1.903;-1.7771,1.7804,-2.0416;-2.1111,-.5345,2.024;-3.5167,.0331,2.3441;1.0045,.3569,1.4091;-1.0904,2.0658,.8846;-2.6303,-1.1575,-.8665;2.9933,1.249,-.3679;1.0379,.7562,-2.2266;4.0265,-1.3777,-.2776;-3.0024,.9599,-2.5124;-.9652,2.2635,-1.6477;-2.8282,.0167,1.6675; Optimization 9-agua-BF3/ CONF362 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF362/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 22 2 3 4 23 21 16 23 24 31 26 28 24 30 25 31 23 24 25 23 26 26 27 27 28 28 29 25 29 27 30 29 30 31 31 1.4255 1.4258 1.4307 1.4409 1.9199 1.8732 0.9655 0.9796 1.8468 0.9788 1.8712 1.508 1.0359 0.9778 1.8546 1.7756 0.9847 0.9707 1.8462 0.9793 1.7749 0.988 0.9709 0.9656 0.9725 0.9659 1.7231 0.9912 1.5508 1.0248 1.548 1.0237 0.9722 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 24 26 25 3 2 1 1 1 5 5 10 6 6 8 9 9 11 7 7 12 13 13 14 7 7 15 17 17 18 8 8 19 6 6 6 9 9 21 1 1 1 1 1 1 2 3 6 7 9 16 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 21 16 31 28 31 28 31 5 10 12 10 12 12 8 10 10 11 18 18 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 9 21 22 21 22 22 107.4712 108.1324 112.3179 107.8471 112.4532 108.4463 120.5491 118.5899 163.0893 163.6885 161.6946 172.1287 155.6343 111.7559 113.3482 115.3677 108.5348 106.9801 100.0166 109.7052 103.1433 104.0758 102.9481 103.5918 106.576 102.4702 100.9315 91.7484 102.4922 107.5096 100.2461 109.6224 94.5861 104.7505 105.9782 110.8236 101.4378 106.1395 106.9902 106.6803 96.0108 98.9842 124.7767 96.6472 127.7348 106.1794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 23 23 26 25 27 29 24 23 23 26 25 27 29 8 10 12 13 18 19 20 8 10 12 13 18 19 20 30 24 26 27 29 30 30 30 24 26 27 29 30 30 4 9 8 1 6 1 1 4 9 8 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.4806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8766 179.7643 165.4492 171.625 175.6476 174.7294 182.0642 180.4657 192.6157 180.4592 178.9905 183.6134 182.2986 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 24 24 24 28 28 26 26 1 1 5 5 12 12 1 1 5 5 10 10 6 6 10 10 31 31 25 25 25 9 9 11 11 7 7 12 12 3 3 13 13 14 14 17 17 18 18 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 6 6 6 7 7 7 7 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 9 25 25 25 25 26 26 26 26 16 16 27 27 27 27 29 29 29 29 21 21 21 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 21 16 24 24 31 31 31 26 26 28 28 24 24 24 24 24 24 26 26 26 26 26 26 30 30 30 30 25 25 31 31 31 29 29 29 29 27 27 27 27 28 28 30 30 30 30 30 30 30 30 31 31 31 21 21 21 16 16 16 5 10 12 5 10 12 5 10 12 31 28 8 10 9 21 22 12 13 15 16 6 8 6 8 6 8 7 13 7 13 7 13 19 20 19 20 11 18 6 21 22 17 20 17 20 14 19 14 19 7 15 8 20 8 20 8 19 8 19 6 9 22 -177.631 -61.453 58.1731 177.7061 61.3403 -58.1802 59.4886 -63.5398 -178.0173 -61.8972 175.0744 60.5969 178.9316 55.9032 -58.5743 27.0046 36.9011 99.9369 -10.4839 -79.7693 17.9597 134.9116 14.2819 -79.9928 105.7219 -1.7221 33.8841 -78.8313 -90.1448 157.1398 156.7262 44.0109 -37.1679 63.4979 87.2097 -172.1245 -158.0856 -57.4198 -107.095 6.0533 2.282 115.4304 12.8275 -98.0733 51.9392 -47.8696 -164.2868 -171.2301 73.4269 81.814 -33.5291 57.0513 158.8852 -45.1224 56.7115 -14.4235 -126.1082 -52.273 -164.5855 53.805 -58.5074 -161.3174 -49.5307 -49.6646 62.1221 -53.8364 43.3535 175.8365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00030 0.00035 0.00035 0.00046 0.00120 0.00125 0.00168 0.00184 0.00218 0.00242 0.00326 0.00403 0.00432 0.00460 0.00501 0.00531 0.00584 0.00657 0.00740 0.00762 0.00777 0.00866 0.00963 0.00988 0.01000 0.01072 0.01155 0.01220 0.01260 0.01305 0.01358 0.01457 0.01577 0.01632 0.01773 0.01913 0.02049 0.02149 0.02243 0.02314 0.02463 0.02584 0.02707 0.02927 0.03103 0.03305 0.03493 0.03600 0.04356 0.05198 0.05518 0.05778 0.05880 0.06076 0.06177 0.06455 0.07484 0.07615 0.07792 0.08464 0.09706 0.09783 0.12668 0.16041 0.21531 0.21866 0.24680 0.30472 0.33622 0.35192 0.36345 0.40752 0.42348 0.42949 0.43555 0.45176 0.46438 0.47124 0.49053 0.49374 0.49834 0.50221 0.52379 0.52423 0.52603 0.52630 Angle between quadratic step and forces= 75.45 degrees. 1 2 3 0.00210745 0.00001203 0.00000000 0.00001589 0.00000257 0.00000257 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.69378 2.69428 2.70361 2.72282 3.62811 3.53978 1.82444 1.85109 3.48998 1.84969 3.53611 2.84980 1.95764 1.84778 3.50463 3.35538 1.86083 1.83436 3.48880 1.85058 3.35405 1.86705 1.83475 1.82463 1.83776 1.82521 3.25625 1.87317 2.93066 1.93665 2.92523 1.93445 1.83727 1.82438 1.87573 1.88727 1.96032 1.88229 1.96268 1.89274 2.10398 2.06978 2.84645 2.85690 2.82210 3.00421 2.71633 1.95051 1.97830 2.01355 1.89429 1.86715 1.74562 1.91472 1.80019 1.81646 1.79678 1.80802 1.86010 1.78844 1.76159 1.60131 1.78883 1.87640 1.74962 1.91327 1.65084 1.82824 1.84967 1.93424 1.77042 1.85248 1.86733 1.86192 1.67570 1.72760 2.17777 1.68681 2.22939 1.85318 3.09762 2.99981 3.13748 2.88763 2.99542 3.06563 3.04960 3.17762 3.14972 3.36178 3.14961 3.12397 3.20466 3.18171 -3.10025 -1.07256 1.01531 3.10156 1.07059 -1.01544 1.03827 -1.10898 -3.10699 -1.08031 3.05563 1.05762 3.12295 0.97569 -1.02232 0.47132 0.64405 1.74423 -0.18298 -1.39224 0.31346 2.35465 0.24927 -1.39614 1.84520 -0.03006 0.59139 -1.37587 -1.57332 2.74261 2.73539 0.76813 -0.64870 1.10825 1.52210 -3.00414 -2.75911 -1.00216 -1.86916 0.10565 0.03983 2.01464 0.22388 -1.71170 0.90651 -0.83548 -2.86735 -2.98853 1.28154 1.42792 -0.58519 0.99573 2.77307 -0.78753 0.98980 -0.25174 -2.20100 -0.91234 -2.87256 0.93907 -1.02115 -2.81552 -0.86447 -0.86681 1.08424 -0.93962 0.75666 3.06893 -0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00018 -0.00021 0.00021 0.00586 -0.00047 0.00000 -0.00005 0.00003 -0.00002 0.00088 0.00046 -0.00015 0.00025 -0.00461 -0.00051 0.00004 -0.00005 -0.00033 0.00004 -0.00027 0.00005 -0.00000 0.00000 0.00001 -0.00001 0.00016 -0.00003 -0.00065 0.00018 -0.00067 0.00010 -0.00004 0.00001 0.00020 0.00009 0.00004 -0.00004 -0.00035 0.00008 0.00234 0.00027 0.00000 -0.00075 0.00566 -0.00032 -0.00731 -0.00010 0.00053 -0.00026 -0.00067 -0.00029 0.00079 0.00030 0.00001 -0.00039 -0.00008 -0.00009 0.00061 0.00008 0.00017 0.00017 -0.00003 0.00001 0.00042 0.00022 0.00075 0.00001 0.00013 0.00149 0.00056 0.00014 -0.00001 0.00001 0.00055 0.00147 0.00442 0.00153 -0.00682 0.00012 0.00007 0.00041 -0.00074 -0.00001 -0.00078 0.00033 -0.00020 -0.00005 0.00024 -0.00025 0.00036 -0.00022 -0.00008 0.00021 -0.00300 -0.00291 -0.00273 -0.00047 -0.00066 -0.00051 0.00101 0.00158 0.00034 0.00098 0.00154 0.00030 0.00120 0.00176 0.00052 0.00454 -0.01404 -0.00680 -0.00648 0.00972 0.01156 0.01532 -0.00457 -0.00480 0.00359 0.00324 0.00032 0.00003 0.00044 0.00015 0.00071 0.00042 0.00084 0.00098 0.00052 0.00066 -0.00003 0.00011 -0.00072 -0.00064 -0.00076 -0.00067 0.00356 0.00296 -0.00374 -0.00550 -0.00356 -0.00064 -0.00256 -0.00060 -0.00252 -0.00060 -0.00016 -0.00072 -0.00028 0.01428 0.01381 0.00060 0.00047 0.00078 0.00064 -0.00181 -0.00170 -0.00085 -0.00075 -0.00498 -0.00395 -0.01080 -0.00023 0.00018 -0.00021 0.00021 0.00586 -0.00047 0.00000 -0.00006 0.00003 -0.00002 0.00088 0.00046 -0.00015 0.00025 -0.00461 -0.00051 0.00004 -0.00005 -0.00033 0.00004 -0.00027 0.00005 -0.00000 0.00000 0.00001 -0.00001 0.00016 -0.00003 -0.00065 0.00018 -0.00067 0.00010 -0.00005 0.00001 0.00020 0.00009 0.00003 -0.00004 -0.00035 0.00007 0.00233 0.00027 -0.00001 -0.00075 0.00566 -0.00032 -0.00731 -0.00010 0.00053 -0.00026 -0.00067 -0.00029 0.00080 0.00030 0.00001 -0.00039 -0.00008 -0.00009 0.00061 0.00008 0.00016 0.00017 -0.00003 0.00001 0.00042 0.00022 0.00074 0.00001 0.00013 0.00149 0.00056 0.00014 -0.00001 0.00000 0.00054 0.00145 0.00442 0.00153 -0.00682 0.00011 0.00007 0.00041 -0.00074 -0.00002 -0.00078 0.00033 -0.00020 -0.00005 0.00025 -0.00025 0.00037 -0.00022 -0.00008 0.00021 -0.00301 -0.00291 -0.00274 -0.00047 -0.00066 -0.00051 0.00101 0.00158 0.00034 0.00098 0.00154 0.00030 0.00120 0.00176 0.00052 0.00454 -0.01404 -0.00680 -0.00648 0.00972 0.01156 0.01533 -0.00457 -0.00480 0.00359 0.00324 0.00032 0.00003 0.00044 0.00016 0.00071 0.00043 0.00084 0.00098 0.00052 0.00066 -0.00003 0.00011 -0.00072 -0.00064 -0.00076 -0.00068 0.00356 0.00296 -0.00375 -0.00549 -0.00356 -0.00064 -0.00256 -0.00060 -0.00252 -0.00060 -0.00016 -0.00072 -0.00028 0.01428 0.01381 0.00060 0.00047 0.00078 0.00064 -0.00181 -0.00170 -0.00085 -0.00075 -0.00497 -0.00395 -0.01080 2.69355 2.69447 2.70340 2.72303 3.63397 3.53931 1.82444 1.85103 3.49001 1.84967 3.53699 2.85026 1.95749 1.84802 3.50001 3.35487 1.86087 1.83431 3.48847 1.85062 3.35378 1.86710 1.83475 1.82463 1.83777 1.82520 3.25641 1.87313 2.93001 1.93683 2.92455 1.93456 1.83722 1.82440 1.87593 1.88736 1.96035 1.88224 1.96233 1.89282 2.10631 2.07006 2.84644 2.85615 2.82776 3.00389 2.70902 1.95041 1.97883 2.01329 1.89362 1.86686 1.74642 1.91501 1.80020 1.81608 1.79670 1.80793 1.86071 1.78852 1.76175 1.60148 1.78879 1.87641 1.75004 1.91349 1.65158 1.82825 1.84980 1.93572 1.77099 1.85262 1.86732 1.86193 1.67624 1.72905 2.18218 1.68834 2.22258 1.85329 3.09769 3.00022 3.13674 2.88762 2.99464 3.06596 3.04941 3.17757 3.14997 3.36153 3.14997 3.12376 3.20458 3.18192 -3.10326 -1.07547 1.01258 3.10109 1.06993 -1.01595 1.03928 -1.10740 -3.10665 -1.07933 3.05717 1.05792 3.12414 0.97746 -1.02179 0.47586 0.63001 1.73743 -0.18946 -1.38252 0.32502 2.36998 0.24469 -1.40094 1.84878 -0.02682 0.59171 -1.37583 -1.57288 2.74276 2.73610 0.76856 -0.64786 1.10923 1.52262 -3.00348 -2.75915 -1.00206 -1.86988 0.10501 0.03907 2.01396 0.22744 -1.70874 0.90276 -0.84097 -2.87091 -2.98917 1.27898 1.42733 -0.58771 0.99513 2.77291 -0.78825 0.98952 -0.23746 -2.18719 -0.91173 -2.87209 0.93985 -1.02050 -2.81733 -0.86618 -0.86766 1.08349 -0.94460 0.75271 3.05813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.012965 0.002108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.557250e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.4981966926 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346127750 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.425487 0.000000 1.425753 2.298943 0.000000 1.430690 2.312637 2.308670 0.000000 2.009819 2.611140 2.630194 3.185635 0.000000 3.495322 3.362608 4.910870 3.525376 3.502306 0.000000 3.558573 4.965928 3.388872 3.648706 3.513444 5.654350 0.000000 4.015784 4.528579 5.304523 3.521812 4.142776 2.056674 4.882519 0.000000 3.710460 3.243131 4.920767 3.090490 4.964836 2.750902 6.515429 3.562773 0.000000 2.693814 3.113630 3.988134 2.960500 2.274789 1.538778 4.234728 1.991525 3.650871 0.000000 2.991119 3.028879 4.011396 1.924485 4.619809 3.335677 5.429530 3.504583 1.524371 3.616415 0.000000 2.786359 4.075428 3.173145 3.077407 2.319826 4.259650 1.526771 3.682606 5.543752 2.775155 4.731002 0.000000 3.658948 4.949771 4.168438 3.039770 4.058993 4.618822 2.183393 3.255978 5.309002 3.510170 4.248193 2.053117 0.000000 3.067932 4.181316 3.714158 1.953233 4.173202 4.180964 3.105801 3.097600 4.109564 3.442762 2.865129 2.853615 1.527675 0.000000 4.078021 5.356852 3.266282 3.929105 4.894199 7.010151 2.376400 6.410447 6.988723 5.825560 5.627839 3.587161 3.592336 3.702337 0.000000 2.845623 4.072649 1.873169 3.167379 3.544342 6.035413 2.176755 5.830857 6.215723 4.834926 5.038015 2.850036 3.593848 3.601907 1.534995 0.000000 6.016021 6.331732 7.094321 4.786678 7.133583 4.766377 7.071713 3.696476 3.732795 5.297850 3.516524 6.444721 5.040156 4.064013 7.628159 7.540746 0.000000 4.837035 4.930874 6.006971 3.739097 6.023243 3.562355 6.584352 3.094052 2.171910 4.267301 2.205860 5.780643 4.802376 3.645722 7.145905 6.777749 1.562857 0.000000 4.144055 5.020013 5.167188 3.273848 4.633930 3.490838 4.130704 1.647328 4.172820 3.012764 3.512790 3.383674 2.074421 1.970640 5.437068 5.232059 3.318167 3.181101 0.000000 4.858077 5.337042 6.070944 3.910035 5.500268 3.198160 5.678130 1.655541 3.458551 3.483045 3.282033 4.787895 3.678558 3.118862 6.801198 6.498911 2.095730 1.996821 1.643298 0.000000 2.915511 1.919914 4.133054 3.246055 3.572765 2.217380 6.189314 3.948175 2.191372 2.898222 2.920406 5.008286 5.605794 4.775850 6.924955 5.757956 5.651523 4.132385 4.933696 4.690367 0.000000 4.438023 3.448630 5.681203 4.626389 4.842015 2.525211 7.547129 4.423541 2.561833 3.762519 3.843466 6.264792 6.739434 5.924031 8.413470 7.282120 5.849335 4.365540 5.678468 5.031237 1.549315 0.000000 1.440854 2.380758 2.382860 2.329691 0.965452 3.063276 3.094031 3.421735 4.305661 1.775589 3.804392 1.846193 3.250886 3.227982 4.436143 3.227972 6.233064 5.174622 3.756923 4.655224 3.298429 4.628193 0.000000 3.526044 3.748401 4.884289 3.565649 3.218692 0.979553 5.046917 1.508048 3.487975 0.984709 3.747666 3.607843 3.996373 3.862336 6.652776 5.747804 4.881764 3.900015 2.966167 3.019207 3.016945 3.485550 2.753915 0.000000 3.822647 3.612634 4.902842 2.872940 5.318114 3.410337 6.334620 3.721226 0.977801 4.065152 0.970701 5.550587 5.010956 3.657621 6.588077 6.003986 3.177889 1.723134 3.936276 3.277167 3.002086 3.537057 4.547913 3.978333 0.000000 3.597597 4.954116 3.789290 3.665228 3.268605 5.061904 0.978814 4.157428 6.243219 3.611906 5.302070 0.979284 1.774888 2.965469 3.296329 2.970758 6.669646 6.212207 3.520499 5.083302 5.912426 7.156322 2.812283 4.348806 6.137119 0.000000 3.815202 4.975151 4.458210 2.855615 4.563495 4.484679 3.061173 3.003430 4.774832 3.665792 3.665680 2.865908 0.987998 0.970909 4.019222 4.094495 4.122605 3.996937 1.550837 3.001223 5.445168 6.492943 3.657740 3.990491 4.355219 2.742434 0.000000 3.701377 4.994928 2.839634 3.869981 4.189187 6.671989 1.871227 6.216919 6.957447 5.386091 5.717611 3.022213 3.560204 3.855205 0.965552 0.972503 7.891646 7.291837 5.435688 6.838612 6.608973 8.109471 3.871248 6.276225 6.686415 2.824054 4.157363 0.000000 5.504589 5.715176 6.698397 4.412423 6.492670 3.872253 6.842312 2.993189 3.053159 4.549900 3.108819 6.032347 4.881582 3.939052 7.586850 7.312877 0.965861 0.991236 3.020126 1.547964 4.858692 4.970804 5.638916 4.051960 2.707560 6.374208 4.055528 7.737183 0.000000 4.575975 5.224831 5.761177 3.809019 4.912000 3.024459 4.978744 1.035938 3.962670 2.922763 3.683328 4.020114 3.031798 2.874498 6.388717 6.052483 3.068714 2.898954 1.024834 1.023669 4.756391 5.236305 4.105916 2.543005 3.884090 4.282061 2.572819 6.328660 2.568585 0.000000 3.640345 2.834086 4.949937 3.708550 4.209295 1.846816 6.670761 3.628010 1.854568 3.003072 2.982908 5.424839 5.798897 4.958636 7.531312 6.461015 5.148077 3.646901 4.778809 4.239425 0.972241 0.965421 3.856457 2.798555 2.799783 6.288974 5.536938 7.260515 4.288527 4.416927 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0723,-1.2847,-.0936;.3496,-2.5134,-.0855;2.3651,-1.5522,-.632;.4059,-.382,-.9812;1.5626,-1.2564,1.8553;-1.8941,-.7254,1.6684;3.1353,1.5607,.4641;-1.6626,1.2896,1.3275;-2.5402,-1.3147,-.9398;-.456,-.2077,1.8457;-1.3966,-.577,-1.6267;2.004,.949,1.287;1.1441,2.3694,.0794;.3854,1.5711,-.9794;3.9825,1.0759,-1.7026;3.5599,-.1254,-.8455;-3.5637,2.1911,-1.7117;-3.1456,.7342,-1.3306;-.9194,2.3292,.288;-2.5145,1.9866,.0909;-1.4754,-2.5681,.5083;-2.894,-2.9467,1.0029;1.1345,-.6779,1.2117;-1.3889,.0087,2.0749;-2.3489,-.7454,-1.7115;2.4583,1.802,1.1286;.3829,2.4402,-.5466;4.1295,.6628,-.8423;-3.5537,1.5651,-.9762;-1.795,2.1688,.7959;-2.3637,-2.2097,.6748; 0.5880385 0.3763493 0.3010306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.52D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 402 402 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04199885127 -1013.04199885 1 1.009729586499e+03 -4.584723836896e+03 1.469477137946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.40D+01 1.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.09D+00 1.52D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.31D-02 2.64D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 7.76D-05 1.04D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-07 5.57D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.27D-10 1.48D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-13 5.59D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.65D-16 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.696 0.415 116.621 0.356 -2.510 112.526 111.935 0.870 110.351 0.020 -2.934 105.762 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10823.600S Wed Mar 13 18:39:20 2024 -24.65367 -24.64732 -24.64672 -19.17068 -19.14045 -19.13421 -19.13114 -19.12973 -19.12787 -19.12491 -19.12464 -19.11533 -6.86055 -1.20315 -1.16177 -1.15697 -1.07597 -1.03166 -1.02618 -1.02313 -1.01950 -1.01683 -1.00755 -1.00650 -0.99701 -0.58327 -0.56922 -0.56642 -0.55433 -0.54321 -0.54114 -0.53605 -0.53424 -0.52886 -0.52479 -0.51701 -0.50529 -0.49857 -0.44524 -0.44274 -0.42884 -0.42525 -0.41988 -0.41728 -0.41067 -0.40875 -0.40775 -0.40091 -0.39336 -0.38806 -0.38069 -0.37465 -0.36124 -0.33786 -0.33588 -0.33297 -0.33047 -0.32660 -0.32390 -0.32253 -0.31611 -0.00683 0.01619 0.02392 0.03083 0.05412 0.06609 0.07749 0.08404 0.09328 0.09856 0.10975 0.12078 0.12398 0.12600 0.13524 0.14336 0.14739 0.15015 0.16024 0.16250 0.16660 0.17035 0.17051 0.17530 0.18000 0.19006 0.19763 0.19915 0.20798 0.21189 0.21589 0.22103 0.22693 0.23126 0.23858 0.24129 0.24451 0.24964 0.25022 0.25389 0.26151 0.26304 0.26651 0.27055 0.27431 0.27853 0.28159 0.28849 0.29174 0.29954 0.30249 0.30733 0.31202 0.31892 0.32166 0.33641 0.35125 0.36276 0.36373 0.38045 0.38829 0.39196 0.41952 0.42697 0.44507 0.45873 0.46475 0.48371 0.48856 0.49595 0.50785 0.51362 0.51499 0.52508 0.53776 0.54260 0.54571 0.54896 0.56051 0.56657 0.57095 0.57510 0.58201 0.59693 0.60347 0.62204 0.62851 0.64668 0.66068 0.66291 0.66928 0.67976 0.69020 0.70140 0.71517 0.77031 0.92628 0.93985 0.95459 0.95700 0.97007 0.97715 0.98615 0.99061 1.00118 1.00662 1.01781 1.02469 1.03220 1.04039 1.05295 1.05514 1.06388 1.06718 1.07699 1.08599 1.09396 1.09983 1.10464 1.10758 1.12131 1.12846 1.15469 1.18173 1.19778 1.21036 1.22238 1.23994 1.25782 1.27398 1.27957 1.29861 1.30245 1.31182 1.32559 1.33533 1.34085 1.34656 1.36032 1.37176 1.37704 1.37896 1.39100 1.40159 1.40400 1.41174 1.42096 1.42559 1.44128 1.44782 1.46290 1.47199 1.47970 1.48071 1.48595 1.52191 1.53210 1.54558 1.56214 1.57629 1.58317 1.59703 1.60527 1.62226 1.63514 1.64313 1.66127 1.67833 1.69543 1.70642 1.70994 1.71783 1.72996 1.75577 1.75668 1.78729 1.79308 1.83548 1.84341 1.85417 1.87622 1.94305 2.01038 2.02386 2.03867 2.03918 2.09610 2.12803 2.13730 2.18470 2.19422 2.22394 2.23617 2.24579 2.26231 2.28650 2.30280 2.31252 2.33789 2.34648 2.39513 2.40111 2.42065 2.43994 2.47804 2.49147 2.54310 2.57493 2.62028 2.66118 2.67819 2.68973 2.70506 2.72129 2.73135 2.74526 2.75753 2.76088 2.78132 2.80615 2.81555 2.85724 2.88443 2.92352 3.07099 3.08058 3.09275 3.10055 3.10276 3.11505 3.12143 3.12769 3.13879 3.14850 3.15117 3.15697 3.16153 3.17051 3.17145 3.19190 3.24223 3.27921 3.29718 3.31011 3.31569 3.31890 3.34303 3.35123 3.38097 3.38566 3.49978 3.52594 3.66156 3.66283 3.69337 3.70215 3.71193 3.73256 3.75362 3.78349 3.80297 3.81671 3.82177 3.84288 3.85421 3.86923 3.87290 3.88633 3.89972 3.90563 3.91720 3.92416 3.92917 3.94248 3.94577 3.95690 3.96776 3.97268 4.09363 4.20680 4.23264 4.35983 4.65020 4.66885 4.96784 4.98960 4.99658 5.01302 5.01599 5.04377 5.06215 5.17935 5.18937 5.33128 5.36781 5.37997 5.40485 5.43185 5.44328 5.46165 5.49712 5.56753 5.63371 5.63558 5.64971 5.65809 5.66998 5.72096 5.73111 5.74741 5.75311 6.33732 6.34145 6.40987 6.42570 6.44295 6.46517 6.56211 6.65519 6.69443 14.55409 49.86237 49.88481 49.90601 49.91398 49.92180 49.93377 49.94669 49.95499 49.98081 66.82875 66.84964 66.86297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.999494 -0.445985 -0.427336 -0.499366 0.330851 0.376794 0.391617 0.472073 0.349485 0.375366 0.285811 0.388518 0.384539 0.298927 0.312338 0.313174 0.329564 0.416123 0.476838 0.501909 0.317217 0.366250 -0.781512 -0.715179 -0.626916 -0.790293 -0.659719 -0.650810 -0.743072 -0.655946 -0.690756 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.999494 -0.445985 -0.427336 -0.499366 -0.450661 0.036981 0.008380 -0.010158 0.023747 -0.025297 0.002615 0.794875 -0.007289 -0.00000 -2.05898947e+00 -6.65347831e-01 -1.23170460e-01 1.19696448e+02 4.14997955e-01 1.16621368e+02 3.56067615e-01 -2.50996920e+00 1.12526133e+02 -15.6407 -9.8171 -0.0011 -0.0010 0.0003 10.5258 35.9897 38.6071 50.5243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9268 37.9851 50.3395 53.0558 58.0337 70.0079 75.7581 76.5100 90.0973 104.6778 107.0432 131.5958 143.8210 150.3767 165.8058 172.7470 181.8541 193.2392 196.1779 216.3498 226.6079 251.1364 264.9999 276.2990 296.6899 299.2756 312.5122 326.7003 333.6846 347.1072 358.0503 390.9898 410.6878 427.0382 452.6122 458.5424 487.8202 498.8704 513.6924 515.5231 534.0130 563.3987 613.5056 618.4862 627.6934 665.3999 682.2131 737.2300 757.2310 771.4474 815.6595 863.8186 892.7934 936.9326 963.3144 974.0388 1025.7217 1031.6797 1125.1215 1366.5173 1581.4378 1611.1180 1621.6586 1653.3013 1662.1678 1671.7568 1674.7943 1740.2701 1768.9759 2409.5311 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF362 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.4981966926 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346127750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425487 0.000000 1.425753 2.298943 0.000000 1.430690 2.312637 2.308670 0.000000 2.009819 2.611140 2.630194 3.185635 0.000000 3.495322 3.362608 4.910870 3.525376 3.502306 0.000000 3.558573 4.965928 3.388872 3.648706 3.513444 5.654350 0.000000 4.015784 4.528579 5.304523 3.521812 4.142776 2.056674 4.882519 0.000000 3.710460 3.243131 4.920767 3.090490 4.964836 2.750902 6.515429 3.562773 0.000000 2.693814 3.113630 3.988134 2.960500 2.274789 1.538778 4.234728 1.991525 3.650871 0.000000 2.991119 3.028879 4.011396 1.924485 4.619809 3.335677 5.429530 3.504583 1.524371 3.616415 0.000000 2.786359 4.075428 3.173145 3.077407 2.319826 4.259650 1.526771 3.682606 5.543752 2.775155 4.731002 0.000000 3.658948 4.949771 4.168438 3.039770 4.058993 4.618822 2.183393 3.255978 5.309002 3.510170 4.248193 2.053117 0.000000 3.067932 4.181316 3.714158 1.953233 4.173202 4.180964 3.105801 3.097600 4.109564 3.442762 2.865129 2.853615 1.527675 0.000000 4.078021 5.356852 3.266282 3.929105 4.894199 7.010151 2.376400 6.410447 6.988723 5.825560 5.627839 3.587161 3.592336 3.702337 0.000000 2.845623 4.072649 1.873169 3.167379 3.544342 6.035413 2.176755 5.830857 6.215723 4.834926 5.038015 2.850036 3.593848 3.601907 1.534995 0.000000 6.016021 6.331732 7.094321 4.786678 7.133583 4.766377 7.071713 3.696476 3.732795 5.297850 3.516524 6.444721 5.040156 4.064013 7.628159 7.540746 0.000000 4.837035 4.930874 6.006971 3.739097 6.023243 3.562355 6.584352 3.094052 2.171910 4.267301 2.205860 5.780643 4.802376 3.645722 7.145905 6.777749 1.562857 0.000000 4.144055 5.020013 5.167188 3.273848 4.633930 3.490838 4.130704 1.647328 4.172820 3.012764 3.512790 3.383674 2.074421 1.970640 5.437068 5.232059 3.318167 3.181101 0.000000 4.858077 5.337042 6.070944 3.910035 5.500268 3.198160 5.678130 1.655541 3.458551 3.483045 3.282033 4.787895 3.678558 3.118862 6.801198 6.498911 2.095730 1.996821 1.643298 0.000000 2.915511 1.919914 4.133054 3.246055 3.572765 2.217380 6.189314 3.948175 2.191372 2.898222 2.920406 5.008286 5.605794 4.775850 6.924955 5.757956 5.651523 4.132385 4.933696 4.690367 0.000000 4.438023 3.448630 5.681203 4.626389 4.842015 2.525211 7.547129 4.423541 2.561833 3.762519 3.843466 6.264792 6.739434 5.924031 8.413470 7.282120 5.849335 4.365540 5.678468 5.031237 1.549315 0.000000 1.440854 2.380758 2.382860 2.329691 0.965452 3.063276 3.094031 3.421735 4.305661 1.775589 3.804392 1.846193 3.250886 3.227982 4.436143 3.227972 6.233064 5.174622 3.756923 4.655224 3.298429 4.628193 0.000000 3.526044 3.748401 4.884289 3.565649 3.218692 0.979553 5.046917 1.508048 3.487975 0.984709 3.747666 3.607843 3.996373 3.862336 6.652776 5.747804 4.881764 3.900015 2.966167 3.019207 3.016945 3.485550 2.753915 0.000000 3.822647 3.612634 4.902842 2.872940 5.318114 3.410337 6.334620 3.721226 0.977801 4.065152 0.970701 5.550587 5.010956 3.657621 6.588077 6.003986 3.177889 1.723134 3.936276 3.277167 3.002086 3.537057 4.547913 3.978333 0.000000 3.597597 4.954116 3.789290 3.665228 3.268605 5.061904 0.978814 4.157428 6.243219 3.611906 5.302070 0.979284 1.774888 2.965469 3.296329 2.970758 6.669646 6.212207 3.520499 5.083302 5.912426 7.156322 2.812283 4.348806 6.137119 0.000000 3.815202 4.975151 4.458210 2.855615 4.563495 4.484679 3.061173 3.003430 4.774832 3.665792 3.665680 2.865908 0.987998 0.970909 4.019222 4.094495 4.122605 3.996937 1.550837 3.001223 5.445168 6.492943 3.657740 3.990491 4.355219 2.742434 0.000000 3.701377 4.994928 2.839634 3.869981 4.189187 6.671989 1.871227 6.216919 6.957447 5.386091 5.717611 3.022213 3.560204 3.855205 0.965552 0.972503 7.891646 7.291837 5.435688 6.838612 6.608973 8.109471 3.871248 6.276225 6.686415 2.824054 4.157363 0.000000 5.504589 5.715176 6.698397 4.412423 6.492670 3.872253 6.842312 2.993189 3.053159 4.549900 3.108819 6.032347 4.881582 3.939052 7.586850 7.312877 0.965861 0.991236 3.020126 1.547964 4.858692 4.970804 5.638916 4.051960 2.707560 6.374208 4.055528 7.737183 0.000000 4.575975 5.224831 5.761177 3.809019 4.912000 3.024459 4.978744 1.035938 3.962670 2.922763 3.683328 4.020114 3.031798 2.874498 6.388717 6.052483 3.068714 2.898954 1.024834 1.023669 4.756391 5.236305 4.105916 2.543005 3.884090 4.282061 2.572819 6.328660 2.568585 0.000000 3.640345 2.834086 4.949937 3.708550 4.209295 1.846816 6.670761 3.628010 1.854568 3.003072 2.982908 5.424839 5.798897 4.958636 7.531312 6.461015 5.148077 3.646901 4.778809 4.239425 0.972241 0.965421 3.856457 2.798555 2.799783 6.288974 5.536938 7.260515 4.288527 4.416927 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0723,-1.2847,-.0936;.3496,-2.5134,-.0855;2.3651,-1.5522,-.632;.4059,-.382,-.9812;1.5626,-1.2564,1.8553;-1.8941,-.7254,1.6684;3.1353,1.5607,.4641;-1.6626,1.2896,1.3275;-2.5402,-1.3147,-.9398;-.456,-.2077,1.8457;-1.3966,-.577,-1.6267;2.004,.949,1.287;1.1441,2.3694,.0794;.3854,1.5711,-.9794;3.9825,1.0759,-1.7026;3.5599,-.1254,-.8455;-3.5637,2.1911,-1.7117;-3.1456,.7342,-1.3306;-.9194,2.3292,.288;-2.5145,1.9866,.0909;-1.4754,-2.5681,.5083;-2.894,-2.9467,1.0029;1.1345,-.6779,1.2117;-1.3889,.0087,2.0749;-2.3489,-.7454,-1.7115;2.4583,1.802,1.1286;.3829,2.4402,-.5466;4.1295,.6628,-.8423;-3.5537,1.5651,-.9762;-1.795,2.1688,.7959;-2.3637,-2.2097,.6748; 0.5880385 0.3763493 0.3010306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.52D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 402 402 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04199885132 -1013.04199885 1 1.009729594816e+03 -4.584723840263e+03 1.469477132995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.999495 -0.445985 -0.427336 -0.499366 0.330851 0.376794 0.391617 0.472073 0.349485 0.375366 0.285811 0.388518 0.384539 0.298927 0.312338 0.313174 0.329564 0.416123 0.476838 0.501909 0.317217 0.366250 -0.781512 -0.715178 -0.626916 -0.790293 -0.659719 -0.650809 -0.743072 -0.655946 -0.690756 -0.00000 -5.2334 -1.6911 -0.3131 5.5088 -95.7429 -83.2963 -83.7498 2.5788 -3.3351 -21.0860 -8.1466 4.3000 3.8465 2.5788 -3.3351 -21.0860 -72.5038 -49.8881 -23.1227 -61.6126 -24.3947 -18.4059 18.9068 -3.0272 3.2538 7.8245 -2984.9671 -1335.8645 -696.9503 39.4219 -80.7584 60.2235 -106.5968 -12.4651 -84.4790 -533.6922 -472.0107 -317.4603 -183.9389 -15.1738 -47.0391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF362 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0419989 RMSD=1.395e-09 Dipole=-2.1645666,0.0801551,0.0743127 Quadrupole=-5.5401319,-10.460228,16.00036,-3.4995814,-5.763711,6.293262 PG=C01 [X(B1F3H18O9)] 0 0.6245329534 -1.0050848205 1.1323815899 0 -0.4277324048 -1.4567103407 1.9813730067 0 1.7128165948 -1.9144686289 1.2787729305 0 0.168257024 -1.081607187 -0.2214393518 0 1.3058108789 0.4663971673 2.319804699 0 -1.832648665 1.4807641623 1.1419765816 0 3.4920133134 0.4090944546 -0.4300183027 0 -1.0461676102 2.2004655434 -0.616825206 0 -2.8999090601 -0.7800543039 -0.005679611 0 -0.2951237522 1.5266786424 1.1001831216 0 -1.6680062895 -1.244934313 -0.773800104 0 2.3239976044 1.0473079833 0.3179476786 0 1.8051346456 1.0319086499 -1.6684648577 0 0.7338195262 -0.0512839792 -1.7814688637 0 3.9189481207 -1.821978747 -1.1280984701 0 3.2500548028 -1.6470213258 0.2423687591 0 -2.9029803592 0.6932496453 -3.4354204229 0 -2.902052631 0.1318612649 -1.9768713005 0 -0.141150285 1.7102694885 -1.9030373949 0 -1.7770916817 1.78036492 -2.0416346091 0 -2.1111130414 -0.5344935986 2.0240026359 0 -3.5167206869 0.03314304 2.3440523697 0 1.0044806463 0.3569383287 1.4091365378 0 -1.090395537 2.0658413657 0.8845507134 0 -2.6303062757 -1.1574661357 -0.8664758053 0 2.9932614499 1.2490143299 -0.367908284 0 1.0379129003 0.7562168507 -2.2265919301 0 4.0264861355 -1.3776901102 -0.2776085785 0 -3.0023984191 0.9599013265 -2.5124362213 0 -0.9651527156 2.2635221436 -1.6476640764 0 -2.8282451819 0.0167361831 1.6674647663 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6245,-1.0051,1.1324;-.4277,-1.4567,1.9814;1.7128,-1.9145,1.2788;.1683,-1.0816,-.2214;1.3058,.4664,2.3198;-1.8326,1.4808,1.142;3.492,.4091,-.43;-1.0462,2.2005,-.6168;-2.8999,-.7801,-.0057;-.2951,1.5267,1.1002;-1.668,-1.2449,-.7738;2.324,1.0473,.3179;1.8051,1.0319,-1.6685;.7338,-.0513,-1.7815;3.9189,-1.822,-1.1281;3.2501,-1.647,.2424;-2.903,.6933,-3.4354;-2.9021,.1319,-1.9769;-.1411,1.7103,-1.903;-1.7771,1.7804,-2.0416;-2.1111,-.5345,2.024;-3.5167,.0331,2.3441;1.0045,.3569,1.4091;-1.0904,2.0658,.8846;-2.6303,-1.1575,-.8665;2.9933,1.249,-.3679;1.0379,.7562,-2.2266;4.0265,-1.3777,-.2776;-3.0024,.9599,-2.5124;-.9652,2.2635,-1.6477;-2.8282,.0167,1.6675; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF362 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1092.4981966926 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346127750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425487 0.000000 1.425753 2.298943 0.000000 1.430690 2.312637 2.308670 0.000000 2.009819 2.611140 2.630194 3.185635 0.000000 3.495322 3.362608 4.910870 3.525376 3.502306 0.000000 3.558573 4.965928 3.388872 3.648706 3.513444 5.654350 0.000000 4.015784 4.528579 5.304523 3.521812 4.142776 2.056674 4.882519 0.000000 3.710460 3.243131 4.920767 3.090490 4.964836 2.750902 6.515429 3.562773 0.000000 2.693814 3.113630 3.988134 2.960500 2.274789 1.538778 4.234728 1.991525 3.650871 0.000000 2.991119 3.028879 4.011396 1.924485 4.619809 3.335677 5.429530 3.504583 1.524371 3.616415 0.000000 2.786359 4.075428 3.173145 3.077407 2.319826 4.259650 1.526771 3.682606 5.543752 2.775155 4.731002 0.000000 3.658948 4.949771 4.168438 3.039770 4.058993 4.618822 2.183393 3.255978 5.309002 3.510170 4.248193 2.053117 0.000000 3.067932 4.181316 3.714158 1.953233 4.173202 4.180964 3.105801 3.097600 4.109564 3.442762 2.865129 2.853615 1.527675 0.000000 4.078021 5.356852 3.266282 3.929105 4.894199 7.010151 2.376400 6.410447 6.988723 5.825560 5.627839 3.587161 3.592336 3.702337 0.000000 2.845623 4.072649 1.873169 3.167379 3.544342 6.035413 2.176755 5.830857 6.215723 4.834926 5.038015 2.850036 3.593848 3.601907 1.534995 0.000000 6.016021 6.331732 7.094321 4.786678 7.133583 4.766377 7.071713 3.696476 3.732795 5.297850 3.516524 6.444721 5.040156 4.064013 7.628159 7.540746 0.000000 4.837035 4.930874 6.006971 3.739097 6.023243 3.562355 6.584352 3.094052 2.171910 4.267301 2.205860 5.780643 4.802376 3.645722 7.145905 6.777749 1.562857 0.000000 4.144055 5.020013 5.167188 3.273848 4.633930 3.490838 4.130704 1.647328 4.172820 3.012764 3.512790 3.383674 2.074421 1.970640 5.437068 5.232059 3.318167 3.181101 0.000000 4.858077 5.337042 6.070944 3.910035 5.500268 3.198160 5.678130 1.655541 3.458551 3.483045 3.282033 4.787895 3.678558 3.118862 6.801198 6.498911 2.095730 1.996821 1.643298 0.000000 2.915511 1.919914 4.133054 3.246055 3.572765 2.217380 6.189314 3.948175 2.191372 2.898222 2.920406 5.008286 5.605794 4.775850 6.924955 5.757956 5.651523 4.132385 4.933696 4.690367 0.000000 4.438023 3.448630 5.681203 4.626389 4.842015 2.525211 7.547129 4.423541 2.561833 3.762519 3.843466 6.264792 6.739434 5.924031 8.413470 7.282120 5.849335 4.365540 5.678468 5.031237 1.549315 0.000000 1.440854 2.380758 2.382860 2.329691 0.965452 3.063276 3.094031 3.421735 4.305661 1.775589 3.804392 1.846193 3.250886 3.227982 4.436143 3.227972 6.233064 5.174622 3.756923 4.655224 3.298429 4.628193 0.000000 3.526044 3.748401 4.884289 3.565649 3.218692 0.979553 5.046917 1.508048 3.487975 0.984709 3.747666 3.607843 3.996373 3.862336 6.652776 5.747804 4.881764 3.900015 2.966167 3.019207 3.016945 3.485550 2.753915 0.000000 3.822647 3.612634 4.902842 2.872940 5.318114 3.410337 6.334620 3.721226 0.977801 4.065152 0.970701 5.550587 5.010956 3.657621 6.588077 6.003986 3.177889 1.723134 3.936276 3.277167 3.002086 3.537057 4.547913 3.978333 0.000000 3.597597 4.954116 3.789290 3.665228 3.268605 5.061904 0.978814 4.157428 6.243219 3.611906 5.302070 0.979284 1.774888 2.965469 3.296329 2.970758 6.669646 6.212207 3.520499 5.083302 5.912426 7.156322 2.812283 4.348806 6.137119 0.000000 3.815202 4.975151 4.458210 2.855615 4.563495 4.484679 3.061173 3.003430 4.774832 3.665792 3.665680 2.865908 0.987998 0.970909 4.019222 4.094495 4.122605 3.996937 1.550837 3.001223 5.445168 6.492943 3.657740 3.990491 4.355219 2.742434 0.000000 3.701377 4.994928 2.839634 3.869981 4.189187 6.671989 1.871227 6.216919 6.957447 5.386091 5.717611 3.022213 3.560204 3.855205 0.965552 0.972503 7.891646 7.291837 5.435688 6.838612 6.608973 8.109471 3.871248 6.276225 6.686415 2.824054 4.157363 0.000000 5.504589 5.715176 6.698397 4.412423 6.492670 3.872253 6.842312 2.993189 3.053159 4.549900 3.108819 6.032347 4.881582 3.939052 7.586850 7.312877 0.965861 0.991236 3.020126 1.547964 4.858692 4.970804 5.638916 4.051960 2.707560 6.374208 4.055528 7.737183 0.000000 4.575975 5.224831 5.761177 3.809019 4.912000 3.024459 4.978744 1.035938 3.962670 2.922763 3.683328 4.020114 3.031798 2.874498 6.388717 6.052483 3.068714 2.898954 1.024834 1.023669 4.756391 5.236305 4.105916 2.543005 3.884090 4.282061 2.572819 6.328660 2.568585 0.000000 3.640345 2.834086 4.949937 3.708550 4.209295 1.846816 6.670761 3.628010 1.854568 3.003072 2.982908 5.424839 5.798897 4.958636 7.531312 6.461015 5.148077 3.646901 4.778809 4.239425 0.972241 0.965421 3.856457 2.798555 2.799783 6.288974 5.536938 7.260515 4.288527 4.416927 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0723,-1.2847,-.0936;.3496,-2.5134,-.0855;2.3651,-1.5522,-.632;.4059,-.382,-.9812;1.5626,-1.2564,1.8553;-1.8941,-.7254,1.6684;3.1353,1.5607,.4641;-1.6626,1.2896,1.3275;-2.5402,-1.3147,-.9398;-.456,-.2077,1.8457;-1.3966,-.577,-1.6267;2.004,.949,1.287;1.1441,2.3694,.0794;.3854,1.5711,-.9794;3.9825,1.0759,-1.7026;3.5599,-.1254,-.8455;-3.5637,2.1911,-1.7117;-3.1456,.7342,-1.3306;-.9194,2.3292,.288;-2.5145,1.9866,.0909;-1.4754,-2.5681,.5083;-2.894,-2.9467,1.0029;1.1345,-.6779,1.2117;-1.3889,.0087,2.0749;-2.3489,-.7454,-1.7115;2.4583,1.802,1.1286;.3829,2.4402,-.5466;4.1295,.6628,-.8423;-3.5537,1.5651,-.9762;-1.795,2.1688,.7959;-2.3637,-2.2097,.6748; 0.5880385 0.3763493 0.3010306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.52D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 402 402 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04199885132 -1013.04199885 1 1.009729594816e+03 -4.584723840263e+03 1.469477132995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4390.500S Wed Mar 13 18:50:06 2024 -24.65367 -24.64732 -24.64672 -19.17069 -19.14045 -19.13421 -19.13114 -19.12973 -19.12787 -19.12491 -19.12464 -19.11533 -6.86055 -1.20315 -1.16177 -1.15697 -1.07597 -1.03166 -1.02618 -1.02313 -1.01950 -1.01683 -1.00755 -1.00650 -0.99701 -0.58327 -0.56922 -0.56642 -0.55433 -0.54321 -0.54114 -0.53605 -0.53424 -0.52886 -0.52479 -0.51701 -0.50529 -0.49857 -0.44524 -0.44274 -0.42884 -0.42525 -0.41988 -0.41728 -0.41067 -0.40875 -0.40775 -0.40091 -0.39336 -0.38806 -0.38069 -0.37465 -0.36124 -0.33786 -0.33588 -0.33297 -0.33047 -0.32660 -0.32390 -0.32253 -0.31611 -0.00683 0.01619 0.02392 0.03083 0.05412 0.06609 0.07749 0.08404 0.09328 0.09856 0.10975 0.12078 0.12398 0.12600 0.13524 0.14336 0.14739 0.15015 0.16024 0.16250 0.16660 0.17035 0.17051 0.17530 0.18000 0.19006 0.19763 0.19915 0.20798 0.21189 0.21589 0.22103 0.22693 0.23126 0.23858 0.24129 0.24451 0.24964 0.25022 0.25389 0.26151 0.26304 0.26651 0.27055 0.27431 0.27853 0.28159 0.28849 0.29174 0.29954 0.30249 0.30733 0.31202 0.31892 0.32166 0.33641 0.35125 0.36276 0.36373 0.38045 0.38829 0.39196 0.41952 0.42697 0.44507 0.45873 0.46475 0.48371 0.48856 0.49595 0.50785 0.51362 0.51499 0.52508 0.53776 0.54260 0.54571 0.54896 0.56051 0.56657 0.57095 0.57510 0.58201 0.59693 0.60347 0.62204 0.62851 0.64668 0.66068 0.66291 0.66928 0.67976 0.69020 0.70140 0.71517 0.77031 0.92628 0.93985 0.95459 0.95700 0.97007 0.97715 0.98615 0.99061 1.00118 1.00662 1.01781 1.02469 1.03220 1.04039 1.05295 1.05514 1.06388 1.06718 1.07699 1.08599 1.09396 1.09983 1.10464 1.10758 1.12131 1.12846 1.15469 1.18173 1.19778 1.21036 1.22238 1.23994 1.25782 1.27398 1.27957 1.29861 1.30245 1.31182 1.32559 1.33533 1.34085 1.34656 1.36032 1.37176 1.37704 1.37896 1.39100 1.40159 1.40400 1.41174 1.42096 1.42559 1.44128 1.44782 1.46290 1.47199 1.47970 1.48071 1.48595 1.52191 1.53210 1.54558 1.56214 1.57629 1.58317 1.59703 1.60527 1.62226 1.63514 1.64313 1.66127 1.67833 1.69543 1.70642 1.70994 1.71783 1.72996 1.75577 1.75668 1.78729 1.79308 1.83548 1.84341 1.85417 1.87622 1.94305 2.01038 2.02386 2.03867 2.03918 2.09610 2.12803 2.13730 2.18470 2.19422 2.22394 2.23617 2.24579 2.26231 2.28650 2.30280 2.31252 2.33789 2.34648 2.39513 2.40111 2.42065 2.43994 2.47804 2.49147 2.54310 2.57493 2.62028 2.66118 2.67819 2.68973 2.70506 2.72129 2.73135 2.74526 2.75753 2.76088 2.78132 2.80615 2.81555 2.85724 2.88443 2.92352 3.07099 3.08058 3.09275 3.10055 3.10276 3.11505 3.12143 3.12769 3.13878 3.14850 3.15117 3.15697 3.16153 3.17051 3.17145 3.19190 3.24223 3.27921 3.29718 3.31011 3.31569 3.31890 3.34303 3.35123 3.38097 3.38566 3.49978 3.52594 3.66156 3.66283 3.69337 3.70215 3.71193 3.73256 3.75362 3.78349 3.80297 3.81671 3.82177 3.84288 3.85421 3.86923 3.87290 3.88633 3.89972 3.90563 3.91720 3.92416 3.92917 3.94248 3.94577 3.95690 3.96776 3.97268 4.09363 4.20680 4.23264 4.35983 4.65020 4.66885 4.96784 4.98960 4.99658 5.01302 5.01599 5.04377 5.06215 5.17935 5.18937 5.33128 5.36781 5.37997 5.40485 5.43185 5.44328 5.46165 5.49712 5.56753 5.63371 5.63558 5.64971 5.65809 5.66998 5.72096 5.73111 5.74741 5.75311 6.33732 6.34145 6.40987 6.42570 6.44295 6.46517 6.56211 6.65519 6.69443 14.55409 49.86237 49.88481 49.90601 49.91398 49.92180 49.93377 49.94669 49.95499 49.98081 66.82875 66.84964 66.86297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.999495 -0.445985 -0.427336 -0.499366 0.330851 0.376794 0.391617 0.472073 0.349485 0.375366 0.285811 0.388518 0.384539 0.298927 0.312338 0.313174 0.329564 0.416123 0.476838 0.501909 0.317217 0.366250 -0.781512 -0.715178 -0.626916 -0.790293 -0.659719 -0.650809 -0.743072 -0.655946 -0.690756 -0.00000 -5.2334 -1.6911 -0.3131 5.5088 -95.7429 -83.2963 -83.7498 2.5788 -3.3351 -21.0860 -8.1466 4.3000 3.8465 2.5788 -3.3351 -21.0860 -72.5038 -49.8881 -23.1227 -61.6126 -24.3947 -18.4059 18.9068 -3.0272 3.2538 7.8245 -2984.9671 -1335.8645 -696.9503 39.4219 -80.7584 60.2235 -106.5968 -12.4651 -84.4790 -533.6922 -472.0107 -317.4603 -183.9389 -15.1738 -47.0391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/CONF362 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0419989 RMSD=1.395e-09 Dipole=-2.1645666,0.0801551,0.0743127 Quadrupole=-5.5401319,-10.460228,16.00036,-3.4995814,-5.763711,6.293262 PG=C01 [X(B1F3H18O9)] 0 0.6245329534 -1.0050848205 1.1323815899 0 -0.4277324048 -1.4567103407 1.9813730067 0 1.7128165948 -1.9144686289 1.2787729305 0 0.168257024 -1.081607187 -0.2214393518 0 1.3058108789 0.4663971673 2.319804699 0 -1.832648665 1.4807641623 1.1419765816 0 3.4920133134 0.4090944546 -0.4300183027 0 -1.0461676102 2.2004655434 -0.616825206 0 -2.8999090601 -0.7800543039 -0.005679611 0 -0.2951237522 1.5266786424 1.1001831216 0 -1.6680062895 -1.244934313 -0.773800104 0 2.3239976044 1.0473079833 0.3179476786 0 1.8051346456 1.0319086499 -1.6684648577 0 0.7338195262 -0.0512839792 -1.7814688637 0 3.9189481207 -1.821978747 -1.1280984701 0 3.2500548028 -1.6470213258 0.2423687591 0 -2.9029803592 0.6932496453 -3.4354204229 0 -2.902052631 0.1318612649 -1.9768713005 0 -0.141150285 1.7102694885 -1.9030373949 0 -1.7770916817 1.78036492 -2.0416346091 0 -2.1111130414 -0.5344935986 2.0240026359 0 -3.5167206869 0.03314304 2.3440523697 0 1.0044806463 0.3569383287 1.4091365378 0 -1.090395537 2.0658413657 0.8845507134 0 -2.6303062757 -1.1574661357 -0.8664758053 0 2.9932614499 1.2490143299 -0.367908284 0 1.0379129003 0.7562168507 -2.2265919301 0 4.0264861355 -1.3776901102 -0.2776085785 0 -3.0023984191 0.9599013265 -2.5124362213 0 -0.9651527156 2.2635221436 -1.6476640764 0 -2.8282451819 0.0167361831 1.6674647663 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6245,-1.0051,1.1324;-.4277,-1.4567,1.9814;1.7128,-1.9145,1.2788;.1683,-1.0816,-.2214;1.3058,.4664,2.3198;-1.8326,1.4808,1.142;3.492,.4091,-.43;-1.0462,2.2005,-.6168;-2.8999,-.7801,-.0057;-.2951,1.5267,1.1002;-1.668,-1.2449,-.7738;2.324,1.0473,.3179;1.8051,1.0319,-1.6685;.7338,-.0513,-1.7815;3.9189,-1.822,-1.1281;3.2501,-1.647,.2424;-2.903,.6933,-3.4354;-2.9021,.1319,-1.9769;-.1411,1.7103,-1.903;-1.7771,1.7804,-2.0416;-2.1111,-.5345,2.024;-3.5167,.0331,2.3441;1.0045,.3569,1.4091;-1.0904,2.0658,.8846;-2.6303,-1.1575,-.8665;2.9933,1.249,-.3679;1.0379,.7562,-2.2266;4.0265,-1.3777,-.2776;-3.0024,.9599,-2.5124;-.9652,2.2635,-1.6477;-2.8282,.0167,1.6675; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF362 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1092.4981966926 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346127750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425487 0.000000 1.425753 2.298943 0.000000 1.430690 2.312637 2.308670 0.000000 2.009819 2.611140 2.630194 3.185635 0.000000 3.495322 3.362608 4.910870 3.525376 3.502306 0.000000 3.558573 4.965928 3.388872 3.648706 3.513444 5.654350 0.000000 4.015784 4.528579 5.304523 3.521812 4.142776 2.056674 4.882519 0.000000 3.710460 3.243131 4.920767 3.090490 4.964836 2.750902 6.515429 3.562773 0.000000 2.693814 3.113630 3.988134 2.960500 2.274789 1.538778 4.234728 1.991525 3.650871 0.000000 2.991119 3.028879 4.011396 1.924485 4.619809 3.335677 5.429530 3.504583 1.524371 3.616415 0.000000 2.786359 4.075428 3.173145 3.077407 2.319826 4.259650 1.526771 3.682606 5.543752 2.775155 4.731002 0.000000 3.658948 4.949771 4.168438 3.039770 4.058993 4.618822 2.183393 3.255978 5.309002 3.510170 4.248193 2.053117 0.000000 3.067932 4.181316 3.714158 1.953233 4.173202 4.180964 3.105801 3.097600 4.109564 3.442762 2.865129 2.853615 1.527675 0.000000 4.078021 5.356852 3.266282 3.929105 4.894199 7.010151 2.376400 6.410447 6.988723 5.825560 5.627839 3.587161 3.592336 3.702337 0.000000 2.845623 4.072649 1.873169 3.167379 3.544342 6.035413 2.176755 5.830857 6.215723 4.834926 5.038015 2.850036 3.593848 3.601907 1.534995 0.000000 6.016021 6.331732 7.094321 4.786678 7.133583 4.766377 7.071713 3.696476 3.732795 5.297850 3.516524 6.444721 5.040156 4.064013 7.628159 7.540746 0.000000 4.837035 4.930874 6.006971 3.739097 6.023243 3.562355 6.584352 3.094052 2.171910 4.267301 2.205860 5.780643 4.802376 3.645722 7.145905 6.777749 1.562857 0.000000 4.144055 5.020013 5.167188 3.273848 4.633930 3.490838 4.130704 1.647328 4.172820 3.012764 3.512790 3.383674 2.074421 1.970640 5.437068 5.232059 3.318167 3.181101 0.000000 4.858077 5.337042 6.070944 3.910035 5.500268 3.198160 5.678130 1.655541 3.458551 3.483045 3.282033 4.787895 3.678558 3.118862 6.801198 6.498911 2.095730 1.996821 1.643298 0.000000 2.915511 1.919914 4.133054 3.246055 3.572765 2.217380 6.189314 3.948175 2.191372 2.898222 2.920406 5.008286 5.605794 4.775850 6.924955 5.757956 5.651523 4.132385 4.933696 4.690367 0.000000 4.438023 3.448630 5.681203 4.626389 4.842015 2.525211 7.547129 4.423541 2.561833 3.762519 3.843466 6.264792 6.739434 5.924031 8.413470 7.282120 5.849335 4.365540 5.678468 5.031237 1.549315 0.000000 1.440854 2.380758 2.382860 2.329691 0.965452 3.063276 3.094031 3.421735 4.305661 1.775589 3.804392 1.846193 3.250886 3.227982 4.436143 3.227972 6.233064 5.174622 3.756923 4.655224 3.298429 4.628193 0.000000 3.526044 3.748401 4.884289 3.565649 3.218692 0.979553 5.046917 1.508048 3.487975 0.984709 3.747666 3.607843 3.996373 3.862336 6.652776 5.747804 4.881764 3.900015 2.966167 3.019207 3.016945 3.485550 2.753915 0.000000 3.822647 3.612634 4.902842 2.872940 5.318114 3.410337 6.334620 3.721226 0.977801 4.065152 0.970701 5.550587 5.010956 3.657621 6.588077 6.003986 3.177889 1.723134 3.936276 3.277167 3.002086 3.537057 4.547913 3.978333 0.000000 3.597597 4.954116 3.789290 3.665228 3.268605 5.061904 0.978814 4.157428 6.243219 3.611906 5.302070 0.979284 1.774888 2.965469 3.296329 2.970758 6.669646 6.212207 3.520499 5.083302 5.912426 7.156322 2.812283 4.348806 6.137119 0.000000 3.815202 4.975151 4.458210 2.855615 4.563495 4.484679 3.061173 3.003430 4.774832 3.665792 3.665680 2.865908 0.987998 0.970909 4.019222 4.094495 4.122605 3.996937 1.550837 3.001223 5.445168 6.492943 3.657740 3.990491 4.355219 2.742434 0.000000 3.701377 4.994928 2.839634 3.869981 4.189187 6.671989 1.871227 6.216919 6.957447 5.386091 5.717611 3.022213 3.560204 3.855205 0.965552 0.972503 7.891646 7.291837 5.435688 6.838612 6.608973 8.109471 3.871248 6.276225 6.686415 2.824054 4.157363 0.000000 5.504589 5.715176 6.698397 4.412423 6.492670 3.872253 6.842312 2.993189 3.053159 4.549900 3.108819 6.032347 4.881582 3.939052 7.586850 7.312877 0.965861 0.991236 3.020126 1.547964 4.858692 4.970804 5.638916 4.051960 2.707560 6.374208 4.055528 7.737183 0.000000 4.575975 5.224831 5.761177 3.809019 4.912000 3.024459 4.978744 1.035938 3.962670 2.922763 3.683328 4.020114 3.031798 2.874498 6.388717 6.052483 3.068714 2.898954 1.024834 1.023669 4.756391 5.236305 4.105916 2.543005 3.884090 4.282061 2.572819 6.328660 2.568585 0.000000 3.640345 2.834086 4.949937 3.708550 4.209295 1.846816 6.670761 3.628010 1.854568 3.003072 2.982908 5.424839 5.798897 4.958636 7.531312 6.461015 5.148077 3.646901 4.778809 4.239425 0.972241 0.965421 3.856457 2.798555 2.799783 6.288974 5.536938 7.260515 4.288527 4.416927 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0723,-1.2847,-.0936;.3496,-2.5134,-.0855;2.3651,-1.5522,-.632;.4059,-.382,-.9812;1.5626,-1.2564,1.8553;-1.8941,-.7254,1.6684;3.1353,1.5607,.4641;-1.6626,1.2896,1.3275;-2.5402,-1.3147,-.9398;-.456,-.2077,1.8457;-1.3966,-.577,-1.6267;2.004,.949,1.287;1.1441,2.3694,.0794;.3854,1.5711,-.9794;3.9825,1.0759,-1.7026;3.5599,-.1254,-.8455;-3.5637,2.1911,-1.7117;-3.1456,.7342,-1.3306;-.9194,2.3292,.288;-2.5145,1.9866,.0909;-1.4754,-2.5681,.5083;-2.894,-2.9467,1.0029;1.1345,-.6779,1.2117;-1.3889,.0087,2.0749;-2.3489,-.7454,-1.7115;2.4583,1.802,1.1286;.3829,2.4402,-.5466;4.1295,.6628,-.8423;-3.5537,1.5651,-.9762;-1.795,2.1688,.7959;-2.3637,-2.2097,.6748; 0.5880385 0.3763493 0.3010306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.53D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04884905524 -1013.08734638538 -0.038497330147 -1013.08751563550 -0.000169250122 -1013.08766461120 -0.000148975695 -1013.08767347111 -0.000008859911 -1013.08767442089 -0.000000949779 -1013.08767444425 -0.000000023359 -1013.08767445547 -0.000000011224 -1013.08767445547 0.000000000008 -1013.08767446 9 1.009601014359e+03 -4.585122902317e+03 1.469959099903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2985.400S Wed Mar 13 18:56:22 2024 -24.65172 -24.64555 -24.64486 -19.17015 -19.14010 -19.13394 -19.13080 -19.12938 -19.12767 -19.12449 -19.12283 -19.11509 -6.85055 -1.19957 -1.15893 -1.15409 -1.07492 -1.03062 -1.02498 -1.02192 -1.01795 -1.01534 -1.00640 -1.00486 -0.99548 -0.57998 -0.56810 -0.56537 -0.55266 -0.54150 -0.53987 -0.53460 -0.53288 -0.52762 -0.52318 -0.51505 -0.50264 -0.49585 -0.44440 -0.44232 -0.42830 -0.42438 -0.41902 -0.41706 -0.41045 -0.40848 -0.40761 -0.40072 -0.39284 -0.38762 -0.38043 -0.37385 -0.36019 -0.33805 -0.33610 -0.33303 -0.33058 -0.32671 -0.32409 -0.32188 -0.31623 -0.00728 0.01549 0.02317 0.03004 0.05256 0.06450 0.07605 0.08255 0.09091 0.09647 0.10788 0.11925 0.12208 0.12407 0.13310 0.14121 0.14573 0.14753 0.15670 0.15891 0.16439 0.16688 0.16836 0.17265 0.17628 0.18523 0.19071 0.19570 0.20400 0.20640 0.21069 0.21781 0.22119 0.22685 0.23166 0.23738 0.23956 0.24356 0.24524 0.24965 0.25348 0.25668 0.25868 0.26331 0.26554 0.27264 0.27578 0.28144 0.28417 0.29035 0.29571 0.30202 0.30494 0.30868 0.31158 0.31981 0.33673 0.35131 0.35686 0.36961 0.37512 0.37874 0.39260 0.40503 0.41453 0.42532 0.44491 0.45593 0.45945 0.46618 0.47705 0.48158 0.48432 0.48875 0.49689 0.50331 0.50943 0.51894 0.52072 0.52373 0.53349 0.53741 0.54111 0.54853 0.55459 0.55755 0.56939 0.57749 0.58157 0.59364 0.59975 0.61230 0.61971 0.63138 0.63508 0.64526 0.64822 0.65502 0.65933 0.66896 0.67889 0.68566 0.69024 0.69496 0.70936 0.71471 0.72332 0.73017 0.73663 0.74780 0.76266 0.76997 0.79013 0.79537 0.80641 0.81727 0.82915 0.83730 0.84447 0.85555 0.86329 0.87169 0.87713 0.88954 0.89460 0.89863 0.90281 0.91495 0.91683 0.92594 0.93123 0.93568 0.94246 0.95115 0.96436 0.97088 0.97262 0.97588 0.98459 0.99386 1.00010 1.00412 1.00626 1.01807 1.02195 1.03318 1.04094 1.04667 1.05651 1.06332 1.06560 1.07261 1.08170 1.08541 1.09024 1.10199 1.10634 1.10841 1.12020 1.12579 1.13708 1.14150 1.15499 1.15855 1.16744 1.17074 1.17788 1.18280 1.18940 1.20320 1.20823 1.21032 1.22293 1.23475 1.23721 1.25318 1.26128 1.26620 1.27413 1.28263 1.29249 1.30490 1.30963 1.32605 1.32796 1.32901 1.34090 1.34579 1.34747 1.35666 1.36146 1.37693 1.38237 1.38712 1.40278 1.41351 1.42455 1.43496 1.44142 1.45224 1.45257 1.47085 1.47257 1.48587 1.49711 1.49879 1.51407 1.52135 1.53115 1.53499 1.54936 1.55290 1.56223 1.57270 1.57462 1.58416 1.60298 1.60990 1.62321 1.62828 1.63408 1.64292 1.66103 1.66604 1.68381 1.69161 1.70065 1.70755 1.71354 1.75116 1.75969 1.78039 1.78796 1.79307 1.81386 1.83070 1.84423 1.87865 1.88658 1.89069 1.91290 1.93242 1.94716 1.96860 1.97156 1.99751 2.00918 2.03820 2.05346 2.08271 2.12752 2.14079 2.16772 2.18253 2.18560 2.21852 2.23980 2.24302 2.25746 2.26901 2.28222 2.30090 2.31666 2.33254 2.35426 2.36224 2.37631 2.38516 2.52903 2.58275 2.61291 2.66881 2.68379 2.71718 2.72389 2.74708 2.76736 2.77098 2.78164 2.79765 2.80723 2.81267 2.82676 2.83609 2.85606 2.86301 2.86875 2.89119 2.91997 2.95508 2.99111 3.05818 3.06626 3.11504 3.11963 3.12565 3.15705 3.16642 3.19005 3.19712 3.22652 3.23167 3.25388 3.25919 3.28324 3.29537 3.29667 3.30303 3.32645 3.34119 3.35302 3.36978 3.37700 3.38525 3.39452 3.40856 3.41131 3.43724 3.44244 3.45788 3.46084 3.46411 3.47934 3.48562 3.49623 3.50583 3.51147 3.52219 3.52863 3.54430 3.54845 3.56128 3.57101 3.59362 3.61865 3.63092 3.64352 3.65474 3.67046 3.72087 3.78853 3.82658 3.85621 3.91397 3.95091 3.96058 3.97395 4.00032 4.02545 4.03603 4.05281 4.05584 4.06860 4.08757 4.09891 4.10910 4.11709 4.12937 4.14186 4.15595 4.16376 4.18980 4.21253 4.22048 4.23667 4.25056 4.27766 4.28536 4.31419 4.32547 4.32825 4.34654 4.36126 4.36884 4.37028 4.42730 4.43867 4.61936 4.62536 4.63270 4.65755 4.67685 4.68909 4.70010 4.71513 4.72526 4.73264 4.74678 4.75452 4.75867 4.77320 4.78532 4.79485 4.80702 4.81726 4.85441 4.86309 4.86886 4.88973 4.90098 4.90853 4.91197 4.92550 4.93402 4.95785 4.97103 4.99565 5.00621 5.01224 5.03158 5.04258 5.05345 5.06198 5.06902 5.08914 5.09522 5.11356 5.12017 5.14189 5.14524 5.16424 5.17650 5.18340 5.18854 5.21020 5.22219 5.24282 5.25314 5.26661 5.26938 5.28084 5.28918 5.29898 5.30098 5.31899 5.32820 5.33988 5.34650 5.35356 5.35887 5.37528 5.38764 5.39130 5.40302 5.40698 5.43248 5.43736 5.44215 5.46070 5.46873 5.47078 5.47608 5.49018 5.49691 5.53177 5.54095 5.55694 5.57565 5.57973 5.58618 5.58745 5.60097 5.60691 5.61502 5.61617 5.61908 5.62345 5.64263 5.65039 5.65680 5.69883 5.71639 5.72589 5.74641 5.76057 5.77586 5.78744 5.81983 5.82786 5.86609 5.87888 5.89235 5.91749 5.96571 5.97512 6.00690 6.10908 6.43347 6.51327 6.51680 6.53832 6.60471 6.64197 6.65575 6.65697 6.65954 6.67988 6.68659 6.71097 6.74460 6.74900 6.76635 6.78689 6.80346 6.85388 6.87363 6.91847 6.93739 6.94240 6.95792 6.97883 6.98280 7.00115 7.01838 7.02675 7.03106 7.04610 7.05728 7.06831 7.07345 7.09738 7.11420 7.12787 7.13160 7.14748 7.16188 7.25236 7.32070 7.37831 7.40280 7.45362 7.45759 7.65697 8.06271 8.08495 14.35457 14.36042 14.37357 14.38305 14.38425 14.38705 14.39354 14.40180 14.40457 14.40542 14.41870 14.41877 14.42821 14.43745 14.43956 14.44697 14.45018 14.45692 14.46111 14.46704 14.48230 14.48428 14.49189 14.49653 14.51218 14.53584 14.60907 14.66532 14.66584 14.67153 14.67521 14.67898 14.68422 14.69589 14.70619 14.85773 14.88003 15.00215 15.03908 15.06846 15.07539 15.07603 15.08179 15.09502 15.09635 16.04001 19.35194 19.35815 19.37184 19.38296 19.40055 19.40536 19.43762 19.45058 19.47184 19.47985 19.55065 19.57910 19.61172 19.64168 19.65263 50.00091 50.01130 50.03310 50.04650 50.05505 50.06381 50.07187 50.07948 50.18998 66.99398 67.06209 67.07720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.296117 -0.553018 -0.510561 -0.464051 0.302318 0.387997 0.405231 0.603181 0.377132 0.502163 0.309070 0.451605 0.426502 0.343157 0.287143 0.386680 0.300799 0.514598 0.600061 0.599331 0.354746 0.329275 -0.958000 -0.881488 -0.719569 -0.862630 -0.792042 -0.693773 -0.836843 -0.840431 -0.664702 -0.00000 -5.3538 -1.3540 -0.1736 5.5251 -93.6880 -82.2310 -82.9923 2.5782 -3.2046 -20.3719 -7.3842 4.0728 3.3114 2.5782 -3.2046 -20.3719 -72.3122 -45.6186 -22.0773 -60.3764 -22.0086 -16.9403 17.4388 -2.3094 3.6693 7.5785 -2929.3598 -1323.7600 -689.8503 41.8765 -77.8649 58.2502 -103.0691 -11.6450 -81.0752 -526.7381 -470.0528 -314.8518 -179.3530 -14.6674 -45.4022 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF362water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0876745 RMSD=7.389e-09 Dipole=-2.1639083,0.2064013,-0.0088127 Quadrupole=-4.9969885,-10.3200411,15.3170296,-3.4679406,-5.5459736,5.9674593 PG=C01 [X(B1F3H18O9)] 0 0.6245329534 -1.0050848205 1.1323815899 0 -0.4277324048 -1.4567103407 1.9813730067 0 1.7128165948 -1.9144686289 1.2787729305 0 0.168257024 -1.081607187 -0.2214393518 0 1.3058108789 0.4663971673 2.319804699 0 -1.832648665 1.4807641623 1.1419765816 0 3.4920133134 0.4090944546 -0.4300183027 0 -1.0461676102 2.2004655434 -0.616825206 0 -2.8999090601 -0.7800543039 -0.005679611 0 -0.2951237522 1.5266786424 1.1001831216 0 -1.6680062895 -1.244934313 -0.773800104 0 2.3239976044 1.0473079833 0.3179476786 0 1.8051346456 1.0319086499 -1.6684648577 0 0.7338195262 -0.0512839792 -1.7814688637 0 3.9189481207 -1.821978747 -1.1280984701 0 3.2500548028 -1.6470213258 0.2423687591 0 -2.9029803592 0.6932496453 -3.4354204229 0 -2.902052631 0.1318612649 -1.9768713005 0 -0.141150285 1.7102694885 -1.9030373949 0 -1.7770916817 1.78036492 -2.0416346091 0 -2.1111130414 -0.5344935986 2.0240026359 0 -3.5167206869 0.03314304 2.3440523697 0 1.0044806463 0.3569383287 1.4091365378 0 -1.090395537 2.0658413657 0.8845507134 0 -2.6303062757 -1.1574661357 -0.8664758053 0 2.9932614499 1.2490143299 -0.367908284 0 1.0379129003 0.7562168507 -2.2265919301 0 4.0264861355 -1.3776901102 -0.2776085785 0 -3.0023984191 0.9599013265 -2.5124362213 0 -0.9651527156 2.2635221436 -1.6476640764 0 -2.8282451819 0.0167361831 1.6674647663