Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 8h2O-BF3/ CONF11 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3479,-1.9964,.758;.7649,-2.8221,.8269;-.5467,-1.6103,-.577;-1.4854,-2.6366,1.227;-.0921,-.8108,1.6333;.7446,-.2089,1.3934;-.903,-.2057,1.8331;1.127,2.5191,-.9901;-1.7441,1.8429,-.6864;-2.0424,.7067,2.1393;-2.0214,1.3795,1.4137;1.8798,.5758,1.0671;1.56,1.4429,.707;-2.8509,.2023,1.9946;2.2612,.1169,.292;1.0111,2.8535,-.084;.0451,2.8252,.049;-1.7554,2.4185,.1215;-2.415,3.1001,-.044;-1.5267,.8053,-1.9916;-1.4511,-.0481,-1.5486;-.6075,1.003,-2.2645;1.1373,1.3549,-2.5067;1.6831,.6087,-2.1924;1.4579,1.5609,-3.3902;2.6174,-.6891,-1.3133;2.1772,-1.5454,-1.3529;3.5369,-.8664,-1.5389; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084068/Gau-9334.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084068/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 16 17 18 20 20 22 23 23 24 26 26 2 3 4 5 6 7 12 10 16 23 18 20 11 14 18 13 15 16 26 17 18 19 21 22 23 24 25 26 27 28 1.3874 1.4038 1.387 1.4957 1.0583 1.0313 1.4181 1.4914 0.9727 1.912 0.9921 1.6815 0.9898 0.9638 1.6793 0.9919 0.9781 1.7079 1.8313 0.9755 1.8473 0.9628 0.9645 0.9791 1.7963 0.9765 0.9622 1.8248 0.9636 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 16 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 8 8 8 22 22 24 15 15 15 24 24 27 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 23 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 22 24 25 24 25 25 24 27 28 27 28 28 108.9314 111.4902 107.7861 109.4166 111.27 107.9502 116.9592 116.3584 109.3829 161.5933 104.4224 106.8515 105.2756 108.0103 103.5831 104.367 96.2648 103.5958 103.3602 105.6328 94.8587 106.177 108.7052 117.5024 120.3395 101.5096 102.3029 103.4821 90.4055 102.299 126.8536 110.4786 119.2969 105.8414 90.5537 109.7749 118.1643 112.227 120.4466 105.2468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 18 10 12 12 16 20 23 5 5 18 10 12 12 16 20 23 6 7 9 11 13 15 17 22 24 6 7 9 11 13 15 17 22 24 12 10 20 18 16 26 18 23 26 12 10 20 18 16 26 18 23 26 9 8 1 3 7 1 1 1 3 9 8 1 3 7 1 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.7353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9458 175.0118 173.2279 180.6848 173.0636 169.8321 173.629 175.8179 180.7724 181.748 185.7278 185.7288 186.7337 169.7876 187.1687 185.7274 189.5898 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 23 23 16 16 16 7 7 7 14 14 14 6 6 15 15 6 6 6 13 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 21 8 8 8 22 22 22 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 23 23 23 18 18 18 18 18 18 16 16 16 16 26 26 26 26 26 26 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 13 17 22 24 25 9 17 19 9 17 19 8 17 8 17 24 27 28 24 27 28 9 11 19 9 11 19 21 22 21 22 21 22 8 24 25 8 24 25 15 27 28 15 27 28 15 27 28 60.1104 -168.0099 -59.2636 72.6161 -179.3363 -47.4566 -90.0007 21.464 45.3346 156.7994 109.5694 -0.731 -25.6106 -135.9111 39.8944 -65.5149 55.0889 -55.9885 -176.8241 53.5445 -45.8786 172.5788 -57.6091 -157.0323 61.4251 -95.9419 9.0849 12.2107 117.2374 95.9267 -16.6319 -139.271 -14.2802 -126.8388 110.5221 13.9218 120.7489 -96.3825 -83.6837 23.1435 166.0121 -11.8542 -117.7391 97.775 -8.1099 -139.106 115.0092 2.8836 105.2669 -130.7115 -100.6034 1.7799 125.8015 15.0042 125.2771 -106.9474 -77.5156 32.7573 160.5328 148.9955 -100.7315 27.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 946.2981447309 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.76D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 37 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00198 0.00285 0.00305 0.00387 0.00445 0.00670 0.00709 0.00815 0.00964 0.01034 0.01210 0.01332 0.01511 0.01681 0.01909 0.02210 0.02358 0.02958 0.03289 0.03743 0.03818 0.04125 0.04309 0.04479 0.04683 0.04743 0.04928 0.05358 0.05612 0.05703 0.05785 0.05877 0.06134 0.06355 0.06576 0.06796 0.07053 0.07353 0.07388 0.07851 0.07931 0.08215 0.08505 0.08843 0.09245 0.10340 0.10725 0.10861 0.11839 0.12446 0.13285 0.13915 0.21029 0.24083 0.25053 0.28993 0.30209 0.34152 0.41046 0.41451 0.42748 0.44658 0.46345 0.47646 0.48253 0.49370 0.50030 0.51122 0.51744 0.52822 0.54522 0.54797 0.54889 0.55007 0.55350 0.56618 0.69406 -1.26486802e-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 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 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 2.63761 2.70444 2.63418 2.81637 1.96414 1.93853 2.81576 2.88809 1.84727 3.50793 1.87170 3.26722 1.86917 1.82563 3.24817 1.86849 1.85142 3.33409 3.47080 1.84771 3.51530 1.82420 1.83344 1.85236 3.44992 1.85251 1.82340 3.42880 1.83470 1.82439 1.89322 1.95477 1.89777 1.90966 1.92096 1.88749 2.02453 2.01211 1.91330 2.88146 1.83823 1.90345 1.84714 1.88500 1.79197 1.82101 1.65766 1.81528 1.81827 1.81930 1.62554 1.85766 1.90360 2.06168 2.11508 1.82358 1.78113 1.81547 1.53302 1.86880 2.26540 1.73152 2.12673 1.85937 1.58056 1.70683 2.18934 1.88854 2.17879 1.85562 3.14823 3.12488 3.02587 3.01443 3.15012 2.92584 2.95467 2.99036 2.88291 3.16044 3.18510 3.27817 3.27099 3.27469 2.94910 3.27584 3.23285 3.32349 1.25652 -2.75666 -0.81501 1.45500 -2.90031 -0.63031 -1.53679 0.44643 0.79138 2.77459 1.96051 0.04428 -0.35555 -2.27178 0.57490 -1.27463 0.97900 -0.74835 -3.01804 0.85276 -0.84113 2.92877 -1.14381 -2.83770 0.93220 -1.75398 0.08079 0.11179 1.94656 1.94083 0.05299 -1.94895 0.03355 -1.85429 2.42696 0.31339 2.14070 -1.59547 -1.36836 0.45895 3.00597 -0.33264 -2.19780 1.57190 -0.29325 -2.56151 1.85653 0.19990 2.06191 -2.19282 -1.65817 0.20385 2.23231 -0.01770 1.67806 -2.38564 -1.55240 0.14337 2.36285 2.51381 -2.07361 0.14587 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00011 0.00005 -0.00003 -0.00020 -0.00000 0.00008 0.00008 -0.00041 0.00002 -0.00044 0.00001 0.00011 -0.00002 -0.00000 0.00007 -0.00002 0.00000 0.00030 -0.00008 0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00046 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00009 -0.00003 0.00003 0.00001 0.00000 0.00007 0.00020 0.00010 0.00011 0.00011 0.00032 -0.00001 0.00004 -0.00070 -0.00034 -0.00003 0.00007 -0.00009 0.00025 0.00005 0.00012 -0.00007 -0.00083 0.00030 0.00043 0.00012 -0.00032 0.00002 0.00018 -0.00030 0.00009 0.00010 -0.00004 -0.00002 -0.00014 -0.00002 0.00050 0.00019 -0.00038 -0.00006 0.00010 -0.00000 -0.00000 -0.00017 0.00009 0.00014 0.00037 -0.00036 -0.00003 -0.00011 0.00005 -0.00016 0.00013 0.00003 0.00013 0.00040 0.00008 -0.00054 -0.00052 -0.00004 -0.00043 0.00005 -0.00049 -0.00001 0.00009 0.00031 0.00059 0.00082 0.00036 0.00075 -0.00015 0.00024 -0.00021 -0.00047 0.00059 0.00044 0.00079 -0.00045 -0.00034 -0.00033 -0.00058 -0.00047 -0.00046 0.00018 0.00013 -0.00041 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0.00004 -0.00012 -0.00017 -0.00010 0.00033 0.00033 0.00033 0.00033 0.00031 0.00031 0.00010 0.00017 0.00003 0.00011 -0.00014 -0.00012 -0.00014 -0.00011 0.00018 -0.00003 -0.00019 -0.00043 -0.00032 -0.00025 -0.00020 -0.00016 -0.00042 -0.00037 -0.00033 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00009 0.00006 0.00010 0.00009 0.00014 -0.00006 0.00001 0.00006 -0.00014 0.00037 0.00042 0.00008 0.00013 0.00020 0.00025 0.00001 -0.00010 0.00009 -0.00003 -0.00013 0.00006 0.00013 0.00002 -0.00018 0.00024 0.00013 -0.00007 0.00014 0.00003 -0.00016 0.00008 -0.00000 0.00000 -0.00022 -0.00000 0.00006 0.00010 -0.00040 0.00002 -0.00039 -0.00000 0.00007 -0.00005 -0.00001 0.00023 -0.00005 -0.00001 0.00036 0.00009 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00040 -0.00002 -0.00000 0.00009 -0.00000 0.00000 -0.00010 -0.00005 0.00003 0.00001 0.00002 0.00008 0.00012 0.00017 0.00012 0.00011 0.00030 0.00018 0.00003 -0.00082 -0.00032 -0.00001 0.00013 -0.00007 0.00043 0.00012 0.00010 0.00003 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3.51534 1.82419 1.83343 1.85233 3.45032 1.85249 1.82340 3.42888 1.83470 1.82440 1.89312 1.95472 1.89781 1.90968 1.92098 1.88757 2.02465 2.01228 1.91342 2.88157 1.83853 1.90363 1.84717 1.88419 1.79165 1.82099 1.65779 1.81521 1.81870 1.81942 1.62565 1.85769 1.90250 2.06201 2.11563 1.82371 1.78081 1.81544 1.53306 1.86841 2.26551 1.73188 2.12669 1.85934 1.58045 1.70670 2.19005 1.88875 2.17828 1.85553 3.14823 3.12477 3.02597 3.01424 3.15039 2.92606 2.95485 2.99014 2.88270 3.16033 3.18523 3.27808 3.27067 3.27475 2.94926 3.27612 3.23276 3.32284 1.25633 -2.75636 -0.81511 1.45538 -2.90050 -0.63000 -1.53661 0.44690 0.79201 2.77552 1.96072 0.04492 -0.35584 -2.27165 0.57488 -1.27513 0.97940 -0.74834 -3.01758 0.85206 -0.84167 2.92828 -1.14481 -2.83854 0.93141 -1.75382 0.08096 0.11136 1.94614 1.94051 0.05246 -1.94960 0.03414 -1.85391 2.42721 0.31381 2.14119 -1.59522 -1.36813 0.45926 3.00603 -0.33221 -2.19729 1.57123 -0.29385 -2.56152 1.85659 0.20020 2.06182 -2.19271 -1.65790 0.20372 2.23238 -0.01789 1.67775 -2.38658 -1.55266 0.14298 2.36183 2.51355 -2.07399 0.14486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001568 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.308344e-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 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 16 17 18 20 20 22 23 23 24 26 26 2 3 4 5 6 7 12 10 16 23 18 20 11 14 18 13 15 16 26 17 18 19 21 22 23 24 25 26 27 28 1.3958 1.4311 1.394 1.4904 1.0394 1.0258 1.49 1.5283 0.9775 1.8563 0.9905 1.7289 0.9891 0.9661 1.7189 0.9888 0.9797 1.7643 1.8367 0.9778 1.8602 0.9653 0.9702 0.9802 1.8256 0.9803 0.9649 1.8144 0.9709 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 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 2 2 2 3 3 4 1 1 6 16 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 8 8 8 22 22 24 15 15 15 24 24 27 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 23 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 22 24 25 24 25 25 24 27 28 27 28 28 108.4734 112.0002 108.7343 109.4157 110.0628 108.1454 115.9968 115.2855 109.624 165.0956 105.3229 109.0596 105.8333 108.0027 102.672 104.3359 94.9767 104.0079 104.1791 104.2381 93.1368 106.4363 109.0683 118.1254 121.185 104.4836 102.0513 104.0186 87.8353 107.0742 129.7979 99.2088 121.8525 106.5339 90.5592 97.7944 125.4398 108.2051 124.8354 106.3193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 18 10 12 12 16 20 23 5 5 18 10 12 12 16 20 6 7 9 11 13 15 17 22 24 6 7 9 11 13 15 17 22 12 10 20 18 16 26 18 23 26 12 10 20 18 16 26 18 23 9 8 1 3 7 1 1 1 3 9 8 1 3 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.3804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0427 173.3696 172.7143 180.4887 167.6386 169.2903 171.3351 165.1784 181.0796 182.4931 187.8254 187.4141 187.6257 168.9708 187.692 185.2286 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 23 23 16 16 16 7 7 7 14 14 14 6 6 15 15 6 6 6 13 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 21 8 8 8 22 22 22 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 23 23 23 18 18 18 18 18 18 16 16 16 16 26 26 26 26 26 26 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 13 17 22 24 25 9 17 19 9 17 19 8 17 8 17 24 27 28 24 27 28 9 11 19 9 11 19 21 22 21 22 21 22 8 24 25 8 24 25 15 27 28 15 27 28 15 27 71.9933 -157.945 -46.6965 83.3652 -166.1756 -36.1139 -88.0513 25.5784 45.3427 158.9724 112.3289 2.5372 -20.3717 -130.1634 32.9395 -73.0309 56.0927 -42.8775 -172.9209 48.8597 -48.1931 167.806 -65.5352 -162.5881 53.4111 -100.4958 4.629 6.405 111.5298 111.2012 3.036 -111.6666 1.9224 -106.2427 139.0546 17.9558 122.6529 -91.4138 -78.4013 26.2959 172.2292 -19.0591 -125.9246 90.0634 -16.8021 -146.7634 106.3711 11.4532 118.1386 -125.6392 -95.0059 11.6795 127.9017 -1.0143 96.1459 -136.687 -88.946 8.2142 135.3813 144.0306 -118.8092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0299986363 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3479,-1.9964,.758;.7649,-2.8221,.8269;-.5467,-1.6103,-.577;-1.4854,-2.6366,1.227;-.0921,-.8109,1.6333;.7446,-.2089,1.3934;-.903,-.2057,1.8331;1.127,2.5191,-.9901;-1.7441,1.8429,-.6864;-2.0424,.7067,2.1393;-2.0214,1.3795,1.4137;1.8798,.5758,1.0671;1.56,1.4429,.707;-2.8509,.2023,1.9946;2.2612,.1169,.292;1.0111,2.8535,-.084;.0451,2.8252,.049;-1.7555,2.4185,.1215;-2.415,3.1001,-.044;-1.5267,.8053,-1.9916;-1.4511,-.0481,-1.5486;-.6075,1.003,-2.2645;1.1373,1.3549,-2.5067;1.6831,.6086,-2.1924;1.4579,1.5609,-3.3902;2.6174,-.6891,-1.3133;2.1772,-1.5454,-1.3529;3.5369,-.8664,-1.5389; 0.000000 1.387437 0.000000 1.403825 2.271459 0.000000 1.386968 2.293161 2.277926 0.000000 1.495691 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4.753496 6.171910 4.194528 3.410640 4.086367 0.972717 2.995923 4.344691 3.689394 2.695915 1.707871 5.124916 3.032027 0.000000 4.889217 5.745824 4.518381 5.793147 3.968545 3.391513 3.642556 1.530985 2.169614 3.635274 2.867488 3.076096 2.153694 4.364809 3.507799 0.975510 0.000000 4.677331 5.857771 4.263849 5.181579 3.934587 3.843386 3.246991 3.090969 0.992052 2.661703 1.679317 4.183910 3.505261 3.101658 4.632475 2.808051 1.847326 0.000000 5.557840 6.778046 5.095328 5.948814 4.848115 4.795700 4.091191 3.711890 1.563090 3.261031 2.289147 5.104112 4.371571 3.569741 5.556860 3.435149 2.477143 0.962751 0.000000 4.098689 5.133555 2.965945 4.712515 4.220199 4.200718 4.004985 3.313997 1.681495 4.164222 3.488657 4.584017 4.149361 4.243508 4.476308 3.778200 3.273378 2.668329 3.138192 0.000000 3.214502 4.271839 2.050007 3.795428 3.543013 3.674550 3.429446 3.680922 2.098789 3.810517 3.337403 4.280928 4.046950 3.817899 4.146868 4.077608 3.612035 2.994283 3.619891 0.964510 0.000000 4.266045 5.106019 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1.431126 2.293940 0.000000 1.393951 2.312781 2.305975 0.000000 1.490356 2.346390 2.394296 2.336287 0.000000 2.158570 2.754781 2.625943 3.270371 1.039378 0.000000 2.139980 3.244903 2.869339 2.492367 1.025828 1.687840 0.000000 5.171869 5.960107 4.492740 6.157690 4.511426 3.743478 4.493896 0.000000 4.323610 5.600339 3.726485 4.659243 3.895610 3.813806 3.358884 2.953304 0.000000 3.490239 4.699713 4.013011 3.399242 2.553475 3.046311 1.528310 4.861566 3.073965 0.000000 3.841358 5.127216 4.017640 3.895155 2.971467 3.230837 2.028065 4.185136 2.184705 0.989123 0.000000 3.441971 3.769817 3.496546 4.680844 2.529291 1.490035 3.040149 2.955835 4.181535 4.139011 4.079842 0.000000 3.969014 4.538720 3.826026 5.099055 2.991008 2.026953 3.212040 2.089892 3.584117 3.997722 3.724626 0.988764 0.000000 3.616242 4.869095 4.155092 3.148123 3.024177 3.713988 2.057507 5.589691 3.410535 0.966082 1.559845 4.934061 4.844135 0.000000 3.397886 3.581471 3.159599 4.737827 2.899532 1.954626 3.548042 2.961440 4.361771 4.747467 4.630509 0.979730 1.554750 5.449813 0.000000 5.189585 6.012625 4.761174 6.124125 4.275413 3.505094 4.145306 0.977534 2.974815 4.375661 3.737029 2.748056 1.764324 5.193266 3.073084 0.000000 4.964487 5.969189 4.567769 5.712373 4.050422 3.480125 3.707845 1.540882 2.154776 3.669103 2.916174 3.136083 2.216757 4.433159 3.532705 0.977768 0.000000 4.713912 5.987543 4.371413 5.014446 3.995163 3.894646 3.304627 3.108338 0.990460 2.697687 1.718859 4.234389 3.557974 3.167742 4.618847 2.821358 1.860217 0.000000 5.579525 6.888345 5.195364 5.749010 4.910157 4.854110 4.155525 3.721740 1.566501 3.310634 2.334671 5.168408 4.441055 3.630109 5.545011 3.459397 2.500382 0.965325 0.000000 3.952148 5.089246 2.863594 4.396459 4.088482 4.010646 3.911117 3.236694 1.728939 4.159735 3.504692 4.350369 3.970260 4.343567 4.144287 3.701574 3.237843 2.710053 3.204542 0.000000 3.023043 4.145845 1.904877 3.516009 3.348322 3.379879 3.310669 3.545541 2.183944 3.837620 3.389133 3.930188 3.763074 3.991832 3.688499 3.936552 3.539006 3.066907 3.728000 0.970215 0.000000 4.297162 5.276422 3.135501 4.989121 4.340143 4.028714 4.304336 2.553974 2.158185 4.701451 4.023908 4.028074 3.583369 5.038743 3.706956 3.216123 2.984793 3.037507 3.572375 0.980226 1.537175 0.000000 5.167126 5.824772 4.079952 6.180856 5.031269 4.370024 5.215637 1.856318 3.512307 5.820427 5.179290 3.727833 3.234379 6.365096 3.225526 2.812227 3.148347 4.116159 4.686886 2.796299 3.106388 1.825617 0.000000 4.657356 5.126969 3.589033 5.787319 4.643199 3.956107 5.012092 2.339981 3.952948 5.856795 5.356896 3.294413 3.053736 6.400592 2.594337 3.183816 3.596789 4.574073 5.269264 3.078162 3.085790 2.206057 0.980305 0.000000 6.024182 6.617768 4.857122 7.025129 5.972581 5.308746 6.171809 2.582624 4.272690 6.750393 6.074107 4.597210 4.113005 7.269103 4.030173 3.559418 3.939103 4.896727 5.358866 3.444892 3.847215 2.474505 0.964904 1.558978 0.000000 3.669548 3.705237 2.846155 4.963438 3.893573 3.261967 4.590079 3.577169 4.789553 5.811865 5.606579 2.789795 3.129193 6.319748 1.836666 4.122024 4.522065 5.369416 6.221766 3.880631 3.404610 3.334069 2.765864 1.814442 3.324085 0.000000 2.884481 2.998640 1.953388 4.108963 3.396929 3.003447 4.099377 3.947435 4.508628 5.353886 5.217977 3.004521 3.403345 5.744215 2.190804 4.436600 4.641382 5.155116 6.013002 3.482475 2.825013 3.161957 3.149579 2.309878 3.782752 0.970882 0.000000 4.236767 3.979147 3.482968 5.526596 4.600712 4.002629 5.388517 4.422203 5.739655 6.684170 6.532759 3.495031 3.941170 7.168989 2.522246 4.985771 5.450416 6.334259 7.182711 4.735486 4.238867 4.179726 3.475119 2.495090 3.847579 0.965427 1.549651 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1404,-.3155,.1707;2.8471,-1.4099,-.3303;1.1362,-.797,1.0695;2.9716,.5802,.8415;1.5041,.4055,-.968;.6973,-.0726,-1.4161;1.2661,1.3868,-.7872;-2.9642,-.1225,-.6384;-1.5144,1.8223,1.0462;.8812,2.8515,-.582;-.0315,2.8311,-.2013;-.4506,-.7835,-2.0463;-1.2718,-.2666,-1.8561;1.4446,3.2326,.1041;-.536,-1.5871,-1.4923;-2.7539,.534,-1.3315;-2.4408,1.3139,-.8316;-1.6302,2.5085,.3415;-2.1289,3.2309,.743;-1.2529,.4396,2.0508;-.3829,.1051,1.7816;-1.8838,-.2092,1.6742;-2.8838,-1.3946,.711;-2.1796,-2.0308,.4654;-3.5912,-1.911,1.1159;-.5992,-2.7451,-.0681;.1091,-2.3429,.4602;-.4061,-3.6902,-.1061; 0.6524789 0.4710696 0.3747121 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -3.40797890e+00 -1.10300727e+00 1.39366359e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001566442 0.007167774 0.004118218 0.008708755 -0.006199638 0.000932737 -0.001867893 0.005560101 -0.008806450 -0.008450843 -0.004414169 0.004144766 0.000045723 0.000852840 0.000758458 -0.003238667 -0.003049458 -0.000126914 0.002410875 -0.002939769 -0.001275015 0.000472639 -0.001493810 -0.003348975 -0.000378370 0.000317108 -0.000779520 -0.000971753 0.001246627 0.001994234 0.000067690 0.001183685 -0.000905534 0.002587871 0.001513814 0.000963113 0.000374554 0.000302241 0.000160199 -0.002434536 -0.001300923 0.000459080 0.000743300 -0.001038584 -0.002070553 0.001714311 0.001903308 0.001461958 -0.003236777 0.000215651 0.000749962 0.001731807 0.000421139 0.001010040 -0.001668459 0.002094689 -0.000079067 -0.001839992 0.001080726 -0.001479571 0.000492275 -0.004920114 0.002227785 0.002739567 0.000795299 -0.000847568 -0.001884833 0.002030575 0.001785668 0.002049547 -0.002237934 0.001359424 0.000749297 0.000906257 -0.002763375 -0.001362773 0.002823542 0.000902058 -0.002124218 -0.002827901 0.000420964 0.003004464 0.000006926 -0.000966122 0.008806450 0.002740159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.561551580216 -936.561552260999 -0.000000680783 -936.561552246750 0.000000014249 -936.561552278105 -0.000000031355 -936.561552278190 -0.000000000085 -936.561552278226 -0.000000000036 -936.561552278 6 9.335161199784e+02 -4.118305453296e+03 1.298994494517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27253.500S Fri May 5 10:47:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.002028 -0.435552 -0.437733 -0.430464 -0.970094 0.587654 0.588033 0.348521 0.413084 -0.768309 0.458794 -0.796704 0.425794 0.325613 0.389969 -0.716268 0.378724 -0.770473 0.348014 -0.669067 0.306889 0.389246 -0.741108 0.396131 0.358892 -0.657190 0.321372 0.354205 -0.00000 -24.65876 -24.65040 -24.64835 -19.16280 -19.14306 -19.13585 -19.13334 -19.13184 -19.12763 -19.12286 -19.11703 -6.87181 -1.21001 -1.16710 -1.16389 -1.06337 -1.03498 -1.02986 -1.02167 -1.01781 -1.01301 -1.00540 -0.99761 -0.59544 -0.58266 -0.55787 -0.54816 -0.54689 -0.53956 -0.53761 -0.53250 -0.52610 -0.52332 -0.51211 -0.50085 -0.44514 -0.43614 -0.43432 -0.42762 -0.41778 -0.41507 -0.40927 -0.40110 -0.39804 -0.39497 -0.38903 -0.37841 -0.37630 -0.37105 -0.34036 -0.33683 -0.33255 -0.33022 -0.32807 -0.32348 -0.31797 -0.00482 0.01912 0.02469 0.03575 0.05616 0.05958 0.07967 0.08243 0.09615 0.10643 0.11399 0.12400 0.12949 0.13394 0.13680 0.14282 0.15109 0.16439 0.16557 0.17140 0.17860 0.18423 0.18664 0.19709 0.20002 0.20716 0.21190 0.21435 0.21779 0.22703 0.22934 0.23820 0.24092 0.25040 0.25176 0.25516 0.25661 0.26414 0.26683 0.27211 0.27284 0.28085 0.28501 0.28911 0.29161 0.29803 0.30239 0.30993 0.31274 0.31603 0.32553 0.33476 0.34501 0.35728 0.36712 0.37002 0.38138 0.39201 0.40770 0.43587 0.44303 0.45810 0.46133 0.47076 0.48342 0.49622 0.50749 0.51662 0.52089 0.53179 0.54137 0.54895 0.55759 0.56436 0.58203 0.58915 0.59460 0.59764 0.61080 0.62305 0.64024 0.64976 0.66385 0.66644 0.69814 0.71192 0.71539 0.77108 0.93474 0.93943 0.94169 0.95131 0.97382 0.97503 0.99620 1.00467 1.01418 1.02310 1.02502 1.04562 1.04966 1.05955 1.06465 1.07212 1.07567 1.08383 1.09172 1.10332 1.11275 1.12403 1.12931 1.14286 1.16697 1.19057 1.23353 1.25411 1.26040 1.26848 1.27391 1.29373 1.30763 1.31417 1.31858 1.32940 1.33922 1.34696 1.35560 1.35892 1.37075 1.37576 1.39042 1.39477 1.39735 1.41251 1.43685 1.44095 1.45107 1.46891 1.47428 1.48458 1.49755 1.50500 1.52129 1.53474 1.55022 1.55434 1.56980 1.57985 1.59594 1.60865 1.62712 1.63791 1.65545 1.68807 1.69448 1.70667 1.71201 1.73140 1.73278 1.78009 1.78865 1.80815 1.83105 1.86168 1.87402 1.97314 2.01568 2.02650 2.03007 2.04059 2.04729 2.06366 2.13125 2.19053 2.20848 2.21334 2.22305 2.28800 2.29626 2.30747 2.34194 2.36048 2.37468 2.38590 2.39325 2.39555 2.44623 2.47671 2.54072 2.55689 2.57631 2.63670 2.66827 2.69505 2.69685 2.72870 2.73020 2.76478 2.79046 2.81204 2.82913 2.85133 2.88485 2.90671 3.07589 3.08714 3.09382 3.09808 3.10884 3.11610 3.13399 3.14157 3.15339 3.16663 3.16885 3.18218 3.19246 3.20406 3.23734 3.26754 3.29629 3.30763 3.31975 3.32815 3.34432 3.35647 3.37408 3.46728 3.61769 3.66960 3.68185 3.70463 3.72041 3.72991 3.75861 3.77195 3.79482 3.79928 3.80564 3.81922 3.83633 3.83704 3.87711 3.89406 3.90444 3.91972 3.92520 3.93089 3.93665 3.94734 3.94973 3.95643 3.97603 4.08381 4.23522 4.25244 4.38149 4.63766 4.65071 4.99203 5.00326 5.00974 5.02720 5.04673 5.06010 5.07226 5.08790 5.35947 5.38718 5.41390 5.42593 5.45258 5.47436 5.49763 5.55996 5.62995 5.65455 5.66327 5.67111 5.68625 5.72180 5.74096 5.79508 6.31847 6.32411 6.33371 6.39641 6.41100 6.43555 6.49124 6.59996 6.64801 14.55051 49.88274 49.90460 49.90721 49.92378 49.92785 49.93891 49.95381 49.97811 66.83010 66.83357 66.85607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.998917 -0.408526 -0.433613 -0.438745 -0.928619 0.572689 0.595213 0.364939 0.396289 -0.761053 0.445328 -0.780370 0.409490 0.327365 0.376725 -0.734839 0.373119 -0.750365 0.348891 -0.681577 0.311063 0.380012 -0.749010 0.387635 0.369066 -0.686699 0.324529 0.372146 -0.00000 -2.98302828e+00 -6.17261956e-01 1.66064190e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5821 -1.5689 4.2209 8.8185 -88.8439 -44.0980 -93.4136 10.0943 -10.4938 2.5510 -13.3921 31.3539 -17.9618 10.0943 -10.4938 2.5510 -81.1502 -30.1785 13.5865 -41.6625 -4.9872 38.6437 10.5158 -6.2924 38.2090 1.4413 -1864.7044 -755.9492 -752.5697 135.0433 -164.7436 12.6891 88.4295 -8.3695 -21.6095 -381.5666 -440.7665 -310.0407 -14.8340 -26.6759 11.6104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5615523 4.569E-9 1.479E-5 11.5005218,-13.6932958,2.1927739,-12.321498,-14.73419,-0.1320098 C01 [X(B1F3H16O8)] 0.1247873 1.7565406 -2.9893469 0.000036868 0.000033887 -0.000020434 -0.000015116 0.000002220 -0.000007540 0.000002030 -0.000010390 0.000021140 -0.000015621 -0.000010589 -0.000002382 -0.000018563 -0.000015941 -0.000009039 0.000000870 0.000001420 -0.000015485 0.000001367 -0.000000464 0.000004462 0.000009860 -0.000008125 0.000002265 0.000008513 -0.000008544 0.000008704 0.000008335 -0.000010560 -0.000019527 0.000008388 -0.000031659 0.000027216 0.000010595 0.000010398 -0.000027315 0.000005432 -0.000024577 0.000019097 -0.000004094 0.000009742 0.000001731 -0.000014362 0.000009809 0.000019693 -0.000020011 -0.000000941 0.000010994 0.000011104 0.000002394 0.000003757 -0.000019345 0.000032998 -0.000035816 0.000005402 -0.000005697 0.000019167 0.000002481 0.000003812 0.000012430 0.000001424 0.000000916 -0.000008086 -0.000011071 0.000014051 0.000006980 -0.000005020 -0.000020821 -0.000000843 0.000016622 0.000033330 -0.000007347 -0.000000294 0.000002593 0.000004542 -0.000011547 0.000001316 0.000014233 0.000013128 -0.000011761 0.000003034 -0.000007374 0.000001184 -0.000025631 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2786,-2.0214,.8269;.7255,-2.9585,1.0758;-.222,-1.6523,-.5546;-1.5455,-2.523,1.1211;-.0416,-.8265,1.6855;.7627,-.2252,1.4175;-.8661,-.2415,1.8595;1.103,2.6181,-.9937;-1.7083,1.7618,-.7017;-2.0527,.6758,2.1533;-2.0715,1.3258,1.408;1.9268,.6143,1.0171;1.5808,1.4826,.6945;-2.8706,.1669,2.0798;2.2475,.1651,.2077;.9532,2.9373,-.082;-.0153,2.8725,.0353;-1.807,2.3733,.0711;-2.5047,2.9982,-.1624;-1.2712,.6285,-1.9321;-1.0315,-.1765,-1.4464;-.4117,.9838,-2.2417;1.2885,1.5853,-2.525;1.7846,.7791,-2.2701;1.601,1.8337,-3.4034;2.3295,-.7175,-1.4009;1.5578,-1.293,-1.2748;3.0511,-1.2906,-1.6888; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 8h2O-BF3/ CONF11 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2786,-2.0214,.8269;.7255,-2.9585,1.0758;-.222,-1.6523,-.5546;-1.5455,-2.523,1.1211;-.0416,-.8265,1.6855;.7627,-.2252,1.4175;-.8661,-.2415,1.8595;1.103,2.6181,-.9937;-1.7083,1.7618,-.7017;-2.0527,.6758,2.1533;-2.0715,1.3258,1.408;1.9268,.6143,1.0171;1.5808,1.4826,.6945;-2.8706,.1669,2.0798;2.2475,.1651,.2077;.9532,2.9373,-.082;-.0153,2.8725,.0353;-1.807,2.3733,.0711;-2.5047,2.9982,-.1624;-1.2712,.6285,-1.9321;-1.0315,-.1765,-1.4464;-.4117,.9838,-2.2417;1.2885,1.5853,-2.525;1.7846,.7791,-2.2701;1.601,1.8337,-3.4034;2.3295,-.7175,-1.4009;1.5578,-1.293,-1.2748;3.0511,-1.2906,-1.6888; Optimization 8h2O-BF3/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF11/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 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 16 17 18 20 20 22 23 23 24 26 26 2 3 4 5 6 7 12 10 16 23 18 20 11 14 18 13 15 16 26 17 18 19 21 22 23 24 25 26 27 28 1.3958 1.4311 1.394 1.4904 1.0394 1.0258 1.49 1.5283 0.9775 1.8563 0.9905 1.7289 0.9891 0.9661 1.7189 0.9888 0.9797 1.7643 1.8367 0.9778 1.8602 0.9653 0.9702 0.9802 1.8256 0.9803 0.9649 1.8144 0.9709 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 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 2 2 2 3 3 4 1 1 6 16 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 8 8 8 22 22 24 15 15 15 24 24 27 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 23 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 22 24 25 24 25 25 24 27 28 27 28 28 108.4734 112.0002 108.7343 109.4157 110.0628 108.1454 115.9968 115.2855 109.624 165.0956 105.3229 109.0596 105.8333 108.0027 102.672 104.3359 94.9767 104.0079 104.1791 104.2381 93.1368 106.4363 109.0683 118.1254 121.185 104.4836 102.0513 104.0186 87.8353 107.0742 129.7979 99.2088 121.8525 106.5339 90.5592 97.7944 125.4398 108.2051 124.8354 106.3193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 18 10 12 12 16 20 23 5 5 18 10 12 12 16 20 23 6 7 9 11 13 15 17 22 24 6 7 9 11 13 15 17 22 24 12 10 20 18 16 26 18 23 26 12 10 20 18 16 26 18 23 26 9 8 1 3 7 1 1 1 3 9 8 1 3 7 1 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0427 173.3696 172.7143 180.4887 167.6386 169.2903 171.3351 165.1784 181.0796 182.4931 187.8254 187.4141 187.6257 168.9708 187.692 185.2286 190.4219 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 23 23 16 16 16 7 7 7 14 14 14 6 6 15 15 6 6 6 13 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 21 8 8 8 22 22 22 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 23 23 23 18 18 18 18 18 18 16 16 16 16 26 26 26 26 26 26 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 13 17 22 24 25 9 17 19 9 17 19 8 17 8 17 24 27 28 24 27 28 9 11 19 9 11 19 21 22 21 22 21 22 8 24 25 8 24 25 15 27 28 15 27 28 15 27 28 71.9933 -157.945 -46.6965 83.3652 -166.1756 -36.1139 -88.0513 25.5784 45.3427 158.9724 112.3289 2.5372 -20.3717 -130.1634 32.9395 -73.0309 56.0927 -42.8775 -172.9209 48.8597 -48.1931 167.806 -65.5352 -162.5881 53.4111 -100.4958 4.629 6.405 111.5298 111.2012 3.036 -111.6666 1.9224 -106.2427 139.0546 17.9558 122.6529 -91.4138 -78.4013 26.2959 172.2292 -19.0591 -125.9246 90.0634 -16.8021 -146.7634 106.3711 11.4532 118.1386 -125.6392 -95.0059 11.6795 127.9017 -1.0143 96.1459 -136.687 -88.946 8.2142 135.3813 144.0306 -118.8092 8.3579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00055 0.00074 0.00128 0.00157 0.00183 0.00216 0.00257 0.00311 0.00335 0.00409 0.00444 0.00536 0.00598 0.00601 0.00651 0.00738 0.00764 0.00797 0.00879 0.00929 0.01014 0.01043 0.01089 0.01139 0.01183 0.01231 0.01315 0.01338 0.01384 0.01452 0.01632 0.01716 0.01822 0.01838 0.01891 0.01971 0.02160 0.02514 0.02749 0.02999 0.03428 0.04146 0.04440 0.04562 0.04983 0.05194 0.05649 0.05790 0.06234 0.06690 0.08966 0.09561 0.14384 0.15656 0.18712 0.20725 0.23777 0.27578 0.29682 0.33470 0.35125 0.37595 0.40018 0.40186 0.42208 0.43501 0.43959 0.45331 0.46734 0.47240 0.47998 0.49771 0.50252 0.52415 0.52624 0.52650 0.52829 Angle between quadratic step and forces= 69.33 degrees. 1 2 3 0.00170288 0.00000563 0.00000000 0.00000660 0.00000212 0.00000212 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 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 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 2.63761 2.70444 2.63418 2.81637 1.96414 1.93853 2.81576 2.88809 1.84727 3.50793 1.87170 3.26722 1.86917 1.82563 3.24817 1.86849 1.85142 3.33409 3.47080 1.84771 3.51530 1.82420 1.83344 1.85236 3.44992 1.85251 1.82340 3.42880 1.83470 1.82439 1.89322 1.95477 1.89777 1.90966 1.92096 1.88749 2.02453 2.01211 1.91330 2.88146 1.83823 1.90345 1.84714 1.88500 1.79197 1.82101 1.65766 1.81528 1.81827 1.81930 1.62554 1.85766 1.90360 2.06168 2.11508 1.82358 1.78113 1.81547 1.53302 1.86880 2.26540 1.73152 2.12673 1.85937 1.58056 1.70683 2.18934 1.88854 2.17879 1.85562 3.14823 3.12488 3.02587 3.01443 3.15012 2.92584 2.95467 2.99036 2.88291 3.16044 3.18510 3.27817 3.27099 3.27469 2.94910 3.27584 3.23285 3.32349 1.25652 -2.75666 -0.81501 1.45500 -2.90031 -0.63031 -1.53679 0.44643 0.79138 2.77459 1.96051 0.04428 -0.35555 -2.27178 0.57490 -1.27463 0.97900 -0.74835 -3.01804 0.85276 -0.84113 2.92877 -1.14381 -2.83770 0.93220 -1.75398 0.08079 0.11179 1.94656 1.94083 0.05299 -1.94895 0.03355 -1.85429 2.42696 0.31339 2.14070 -1.59547 -1.36836 0.45895 3.00597 -0.33264 -2.19780 1.57190 -0.29325 -2.56151 1.85653 0.19990 2.06191 -2.19282 -1.65817 0.20385 2.23231 -0.01770 1.67806 -2.38564 -1.55240 0.14337 2.36285 2.51381 -2.07361 0.14587 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00014 0.00013 -0.00016 -0.00010 0.00010 0.00034 -0.00074 0.00003 -0.00039 0.00000 -0.00042 -0.00010 -0.00001 0.00069 -0.00005 -0.00018 -0.00002 0.00151 -0.00007 0.00054 -0.00004 -0.00000 -0.00001 -0.00018 0.00005 -0.00001 -0.00037 -0.00001 0.00000 0.00000 -0.00009 0.00005 -0.00001 0.00006 -0.00001 0.00004 0.00028 -0.00002 0.00044 0.00059 0.00103 -0.00004 -0.00101 0.00027 0.00012 -0.00017 0.00003 0.00172 -0.00041 0.00011 0.00024 -0.00292 0.00011 0.00274 0.00110 -0.00014 -0.00008 -0.00033 -0.00082 -0.00032 0.00095 0.00074 0.00004 -0.00003 0.00028 0.00639 -0.00010 -0.00555 -0.00007 -0.00016 -0.00028 0.00028 0.00037 -0.00004 -0.00096 -0.00001 -0.00069 0.00035 -0.00054 0.00053 0.00048 -0.00089 -0.00002 -0.00067 0.00019 -0.00059 -0.00090 0.00074 0.00105 0.00067 0.00099 0.00066 0.00097 0.00140 0.00222 0.00173 0.00255 -0.00038 -0.00033 -0.00085 -0.00079 0.00218 0.00043 -0.00101 -0.00189 -0.00050 -0.00207 -0.00135 -0.00227 -0.00362 -0.00290 -0.00381 0.00037 0.00055 0.00041 0.00059 -0.00105 -0.00093 -0.00400 0.00012 0.00023 -0.00283 0.00096 0.00033 0.00004 0.00088 0.00025 -0.00004 0.00162 0.00150 -0.00143 -0.00156 0.00155 0.00142 0.00109 0.00022 0.00120 0.00000 -0.00087 0.00011 -0.00038 -0.00001 -0.00594 -0.00021 0.00015 -0.00578 -0.00162 -0.00125 -0.00718 -0.00001 -0.00014 0.00013 -0.00016 -0.00010 0.00010 0.00034 -0.00074 0.00003 -0.00039 0.00000 -0.00042 -0.00010 -0.00001 0.00069 -0.00005 -0.00018 -0.00002 0.00151 -0.00007 0.00054 -0.00004 -0.00000 -0.00001 -0.00018 0.00005 -0.00001 -0.00037 -0.00001 0.00000 0.00000 -0.00009 0.00005 -0.00001 0.00006 -0.00001 0.00004 0.00028 -0.00002 0.00044 0.00059 0.00103 -0.00004 -0.00101 0.00027 0.00012 -0.00017 0.00003 0.00172 -0.00041 0.00010 0.00024 -0.00292 0.00011 0.00274 0.00110 -0.00014 -0.00008 -0.00033 -0.00082 -0.00032 0.00095 0.00074 0.00004 -0.00003 0.00028 0.00640 -0.00011 -0.00555 -0.00009 -0.00016 -0.00028 0.00028 0.00037 -0.00004 -0.00096 -0.00001 -0.00069 0.00035 -0.00054 0.00053 0.00048 -0.00089 -0.00002 -0.00067 0.00019 -0.00059 -0.00090 0.00074 0.00105 0.00067 0.00099 0.00066 0.00097 0.00140 0.00222 0.00173 0.00255 -0.00038 -0.00033 -0.00085 -0.00079 0.00218 0.00043 -0.00101 -0.00189 -0.00050 -0.00207 -0.00135 -0.00227 -0.00362 -0.00290 -0.00381 0.00037 0.00055 0.00041 0.00059 -0.00105 -0.00093 -0.00400 0.00012 0.00024 -0.00283 0.00096 0.00033 0.00004 0.00088 0.00025 -0.00004 0.00162 0.00150 -0.00143 -0.00156 0.00155 0.00142 0.00109 0.00021 0.00120 0.00000 -0.00087 0.00011 -0.00038 -0.00001 -0.00594 -0.00021 0.00015 -0.00577 -0.00162 -0.00126 -0.00718 2.63760 2.70429 2.63431 2.81621 1.96404 1.93863 2.81610 2.88735 1.84731 3.50754 1.87170 3.26680 1.86907 1.82562 3.24887 1.86844 1.85124 3.33407 3.47230 1.84765 3.51584 1.82416 1.83344 1.85235 3.44974 1.85255 1.82340 3.42843 1.83470 1.82440 1.89322 1.95469 1.89782 1.90965 1.92102 1.88749 2.02457 2.01239 1.91328 2.88190 1.83882 1.90448 1.84709 1.88399 1.79223 1.82113 1.65749 1.81531 1.81999 1.81888 1.62565 1.85790 1.90068 2.06179 2.11782 1.82468 1.78099 1.81538 1.53268 1.86798 2.26508 1.73247 2.12747 1.85941 1.58053 1.70711 2.19574 1.88843 2.17324 1.85553 3.14807 3.12460 3.02615 3.01480 3.15008 2.92488 2.95467 2.98967 2.88325 3.15989 3.18563 3.27866 3.27011 3.27466 2.94842 3.27603 3.23226 3.32259 1.25726 -2.75561 -0.81433 1.45598 -2.89965 -0.62933 -1.53539 0.44865 0.79311 2.77714 1.96012 0.04396 -0.35640 -2.27257 0.57708 -1.27420 0.97799 -0.75025 -3.01854 0.85069 -0.84248 2.92650 -1.14742 -2.84060 0.92838 -1.75361 0.08134 0.11220 1.94715 1.93978 0.05206 -1.95295 0.03367 -1.85405 2.42413 0.31435 2.14103 -1.59543 -1.36748 0.45920 3.00593 -0.33102 -2.19630 1.57047 -0.29481 -2.55995 1.85795 0.20098 2.06212 -2.19162 -1.65816 0.20298 2.23242 -0.01808 1.67805 -2.39157 -1.55261 0.14351 2.35708 2.51219 -2.07487 0.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.011947 0.001703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.946585e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.2524774247 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0307310162 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.395764 0.000000 1.431126 2.293940 0.000000 1.393951 2.312781 2.305975 0.000000 1.490356 2.346390 2.394296 2.336287 0.000000 2.158570 2.754781 2.625943 3.270371 1.039378 0.000000 2.139980 3.244903 2.869339 2.492367 1.025828 1.687840 0.000000 5.171869 5.960107 4.492740 6.157690 4.511426 3.743478 4.493896 0.000000 4.323610 5.600339 3.726485 4.659243 3.895610 3.813806 3.358884 2.953304 0.000000 3.490239 4.699713 4.013011 3.399242 2.553475 3.046311 1.528310 4.861566 3.073965 0.000000 3.841358 5.127216 4.017640 3.895155 2.971467 3.230837 2.028065 4.185136 2.184705 0.989123 0.000000 3.441971 3.769817 3.496546 4.680844 2.529291 1.490035 3.040149 2.955835 4.181535 4.139011 4.079842 0.000000 3.969014 4.538720 3.826026 5.099055 2.991008 2.026953 3.212040 2.089892 3.584117 3.997722 3.724626 0.988764 0.000000 3.616242 4.869095 4.155092 3.148123 3.024177 3.713988 2.057507 5.589691 3.410535 0.966082 1.559845 4.934061 4.844135 0.000000 3.397886 3.581471 3.159599 4.737827 2.899532 1.954626 3.548042 2.961440 4.361771 4.747467 4.630509 0.979730 1.554750 5.449813 0.000000 5.189585 6.012625 4.761174 6.124125 4.275413 3.505094 4.145306 0.977534 2.974815 4.375661 3.737029 2.748056 1.764324 5.193266 3.073084 0.000000 4.964487 5.969189 4.567769 5.712373 4.050422 3.480125 3.707845 1.540882 2.154776 3.669103 2.916174 3.136083 2.216757 4.433159 3.532705 0.977768 0.000000 4.713912 5.987543 4.371413 5.014446 3.995163 3.894646 3.304627 3.108338 0.990460 2.697687 1.718859 4.234389 3.557974 3.167742 4.618847 2.821358 1.860217 0.000000 5.579525 6.888345 5.195364 5.749010 4.910157 4.854110 4.155525 3.721740 1.566501 3.310634 2.334671 5.168408 4.441055 3.630109 5.545011 3.459397 2.500382 0.965325 0.000000 3.952148 5.089246 2.863594 4.396459 4.088482 4.010646 3.911117 3.236694 1.728939 4.159735 3.504692 4.350369 3.970260 4.343567 4.144287 3.701574 3.237843 2.710053 3.204542 0.000000 3.023043 4.145845 1.904877 3.516009 3.348322 3.379879 3.310669 3.545541 2.183944 3.837620 3.389133 3.930188 3.763074 3.991832 3.688499 3.936552 3.539006 3.066907 3.728000 0.970215 0.000000 4.297162 5.276422 3.135501 4.989121 4.340143 4.028714 4.304336 2.553974 2.158185 4.701451 4.023908 4.028074 3.583369 5.038743 3.706956 3.216123 2.984793 3.037507 3.572375 0.980226 1.537175 0.000000 5.167126 5.824772 4.079952 6.180856 5.031269 4.370024 5.215637 1.856318 3.512307 5.820427 5.179290 3.727833 3.234379 6.365096 3.225526 2.812227 3.148347 4.116159 4.686886 2.796299 3.106388 1.825617 0.000000 4.657356 5.126969 3.589033 5.787319 4.643199 3.956107 5.012092 2.339981 3.952948 5.856795 5.356896 3.294413 3.053736 6.400592 2.594337 3.183816 3.596789 4.574073 5.269264 3.078162 3.085790 2.206057 0.980305 0.000000 6.024182 6.617768 4.857122 7.025129 5.972581 5.308746 6.171809 2.582624 4.272690 6.750393 6.074107 4.597210 4.113005 7.269103 4.030173 3.559418 3.939103 4.896727 5.358866 3.444892 3.847215 2.474505 0.964904 1.558978 0.000000 3.669548 3.705237 2.846155 4.963438 3.893573 3.261967 4.590079 3.577169 4.789553 5.811865 5.606579 2.789795 3.129193 6.319748 1.836666 4.122024 4.522065 5.369416 6.221766 3.880631 3.404610 3.334069 2.765864 1.814442 3.324085 0.000000 2.884481 2.998640 1.953388 4.108963 3.396929 3.003447 4.099377 3.947435 4.508628 5.353886 5.217977 3.004521 3.403345 5.744215 2.190804 4.436600 4.641382 5.155116 6.013002 3.482475 2.825013 3.161957 3.149579 2.309878 3.782752 0.970882 0.000000 4.236767 3.979147 3.482968 5.526596 4.600712 4.002629 5.388517 4.422203 5.739655 6.684170 6.532759 3.495031 3.941170 7.168989 2.522246 4.985771 5.450416 6.334259 7.182711 4.735486 4.238867 4.179726 3.475119 2.495090 3.847579 0.965427 1.549651 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1404,-.3155,.1707;2.8471,-1.4099,-.3303;1.1362,-.797,1.0695;2.9716,.5802,.8415;1.5041,.4055,-.968;.6973,-.0726,-1.4161;1.2661,1.3868,-.7872;-2.9642,-.1225,-.6384;-1.5144,1.8223,1.0462;.8812,2.8515,-.582;-.0315,2.8311,-.2013;-.4506,-.7835,-2.0463;-1.2718,-.2666,-1.8561;1.4446,3.2326,.1041;-.536,-1.5871,-1.4923;-2.7539,.534,-1.3315;-2.4408,1.3139,-.8316;-1.6302,2.5085,.3415;-2.1289,3.2309,.743;-1.2529,.4396,2.0508;-.3829,.1051,1.7816;-1.8838,-.2092,1.6742;-2.8838,-1.3946,.711;-2.1796,-2.0308,.4654;-3.5912,-1.911,1.1159;-.5992,-2.7451,-.0681;.1091,-2.3429,.4602;-.4061,-3.6902,-.1061; 0.6524789 0.4710696 0.3747121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561552278231 -936.561552278 1 9.335161126952e+02 -4.118305445901e+03 1.298994494405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.04D+01 1.10D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.03D+00 1.58D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 5.10D-02 1.97D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.47D-04 1.08D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.90D-07 3.64D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.73D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.32D-13 4.45D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.24D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.723 0.666 110.092 0.613 1.206 98.407 101.030 0.684 103.896 0.340 1.732 92.146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7930S Fri May 5 11:03:35 2023 -24.65876 -24.65040 -24.64835 -19.16280 -19.14306 -19.13585 -19.13334 -19.13184 -19.12763 -19.12286 -19.11703 -6.87181 -1.21001 -1.16710 -1.16389 -1.06337 -1.03497 -1.02986 -1.02167 -1.01780 -1.01301 -1.00540 -0.99761 -0.59544 -0.58266 -0.55787 -0.54816 -0.54689 -0.53956 -0.53761 -0.53250 -0.52610 -0.52332 -0.51211 -0.50085 -0.44514 -0.43614 -0.43432 -0.42762 -0.41778 -0.41507 -0.40927 -0.40110 -0.39804 -0.39497 -0.38903 -0.37841 -0.37630 -0.37105 -0.34036 -0.33683 -0.33255 -0.33022 -0.32807 -0.32348 -0.31797 -0.00482 0.01912 0.02469 0.03575 0.05616 0.05958 0.07967 0.08243 0.09615 0.10643 0.11399 0.12400 0.12949 0.13394 0.13680 0.14282 0.15109 0.16439 0.16557 0.17140 0.17860 0.18423 0.18664 0.19709 0.20002 0.20716 0.21190 0.21435 0.21779 0.22703 0.22934 0.23820 0.24092 0.25040 0.25176 0.25516 0.25661 0.26414 0.26683 0.27211 0.27284 0.28085 0.28501 0.28911 0.29161 0.29803 0.30239 0.30993 0.31274 0.31603 0.32553 0.33476 0.34501 0.35728 0.36712 0.37002 0.38138 0.39201 0.40770 0.43587 0.44303 0.45810 0.46133 0.47076 0.48342 0.49622 0.50749 0.51662 0.52089 0.53179 0.54137 0.54895 0.55759 0.56436 0.58203 0.58915 0.59460 0.59764 0.61080 0.62305 0.64024 0.64976 0.66385 0.66644 0.69814 0.71192 0.71539 0.77108 0.93474 0.93943 0.94169 0.95131 0.97382 0.97503 0.99620 1.00467 1.01418 1.02310 1.02502 1.04562 1.04966 1.05955 1.06465 1.07212 1.07567 1.08383 1.09172 1.10332 1.11275 1.12403 1.12931 1.14286 1.16697 1.19057 1.23353 1.25411 1.26040 1.26848 1.27391 1.29373 1.30763 1.31417 1.31858 1.32940 1.33922 1.34696 1.35560 1.35892 1.37075 1.37576 1.39042 1.39477 1.39735 1.41251 1.43685 1.44095 1.45107 1.46891 1.47428 1.48458 1.49755 1.50500 1.52129 1.53474 1.55022 1.55434 1.56980 1.57985 1.59594 1.60865 1.62712 1.63791 1.65545 1.68807 1.69448 1.70667 1.71201 1.73140 1.73278 1.78009 1.78865 1.80815 1.83105 1.86168 1.87402 1.97314 2.01568 2.02650 2.03007 2.04059 2.04729 2.06366 2.13125 2.19053 2.20848 2.21334 2.22305 2.28800 2.29626 2.30747 2.34194 2.36048 2.37468 2.38590 2.39325 2.39555 2.44623 2.47671 2.54072 2.55689 2.57631 2.63670 2.66827 2.69505 2.69685 2.72870 2.73020 2.76478 2.79046 2.81204 2.82913 2.85133 2.88485 2.90671 3.07589 3.08714 3.09382 3.09808 3.10884 3.11610 3.13399 3.14157 3.15339 3.16663 3.16885 3.18218 3.19246 3.20406 3.23734 3.26754 3.29629 3.30763 3.31975 3.32815 3.34432 3.35647 3.37408 3.46728 3.61769 3.66960 3.68185 3.70463 3.72041 3.72991 3.75861 3.77195 3.79482 3.79928 3.80564 3.81922 3.83633 3.83704 3.87711 3.89406 3.90445 3.91972 3.92520 3.93089 3.93665 3.94734 3.94973 3.95643 3.97603 4.08381 4.23522 4.25244 4.38149 4.63766 4.65071 4.99203 5.00326 5.00974 5.02720 5.04673 5.06010 5.07226 5.08790 5.35947 5.38718 5.41390 5.42593 5.45258 5.47436 5.49763 5.55996 5.62995 5.65455 5.66327 5.67111 5.68625 5.72180 5.74096 5.79508 6.31847 6.32411 6.33371 6.39641 6.41100 6.43555 6.49124 6.59996 6.64801 14.55051 49.88274 49.90460 49.90721 49.92378 49.92785 49.93891 49.95381 49.97811 66.83010 66.83357 66.85607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.998916 -0.408526 -0.433613 -0.438745 -0.928618 0.572689 0.595213 0.364939 0.396289 -0.761053 0.445328 -0.780370 0.409490 0.327365 0.376725 -0.734840 0.373119 -0.750365 0.348891 -0.681577 0.311063 0.380012 -0.749010 0.387635 0.369066 -0.686699 0.324529 0.372146 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.998916 -0.408526 -0.433613 -0.438745 0.239283 0.011639 0.005845 0.003219 -0.005185 0.009498 0.007691 0.009976 -0.00000 -2.98302818e+00 -6.17261750e-01 1.66064164e+00 1.07723404e+02 6.65953538e-01 1.10091688e+02 6.13285748e-01 1.20648500e+00 9.84066419e+01 -14.6089 -9.8842 -0.0006 0.0007 0.0012 6.4870 32.0272 43.6036 48.6763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3708 43.2419 48.5442 61.1075 67.3282 74.2723 85.1771 89.6425 109.8142 129.5265 139.1119 159.7279 171.3629 179.1252 198.0801 201.3964 217.7461 220.6243 230.9528 248.4647 251.1904 267.6160 275.3589 293.1530 303.7216 345.2742 353.3612 381.4491 399.7947 423.2752 463.1032 475.1618 485.1676 496.7706 511.0348 518.1119 528.6612 559.4090 562.6432 643.5229 662.6424 697.0868 738.0015 742.9968 761.9036 792.1002 821.1760 896.0193 918.7798 986.2912 1025.0649 1043.1859 1119.4533 1335.1664 1585.7606 1594.7139 1604.4642 1619.3893 1647.7387 1655.1653 1674.1665 1740.9376 2339.2074 2635.5232 3260.5837 3321.3099 3332.9569 3474.4234 3505.5625 3524.2731 3546.6163 3576.1905 3708.8516 3730.6048 3818.4280 3828.3940 3836.5981 3839.0486 7.2484 8.2374 7.4632 6.1069 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5615523 1.174E-9 1.479E-5 0.210011 0.2333226 -936.3282297 -936.3272855 -936.4032611 11.5005212,-13.6932958,2.1927746,-12.3214975,-14.7341897,-0.1320102 C01 [X(B1F3H16O8)] 0.1247873 1.7565407 -2.9893466 2.2386489 0.0130785 -0.0107521 0.0021555 2.4571503 0.0171498 -0.0325696 0.0212531 2.3537766 -0.9276436 0.3645222 -0.0855147 0.3419006 -0.9717215 0.0854148 -0.0776351 0.084471 -0.6226335 -0.7068857 -0.0030909 0.0485281 0.0066288 -0.7576625 0.2450067 0.0591495 0.241379 -1.3573156 -1.1610044 -0.2819916 0.1447551 -0.247135 -0.7368871 0.0565129 0.1324353 0.0463497 -0.6183751 -1.5504929 -0.0885884 0.2008118 -0.108844 -1.5324853 -0.230484 0.2122093 -0.2476468 -0.9471312 1.2556185 0.6699435 -0.25692 0.6577248 0.8125177 -0.2390494 -0.2701817 -0.2464786 0.4929669 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0.3050434 -0.0282073 0.0139097 -0.0158513 0.4213934 107.4295983|-1.7569286|106.869439|-4.9278481|-1.969329|101.9226969 0.000036855 0.000033895 -0.000020420 -0.000015097 0.000002203 -0.000007535 0.000002030 -0.000010383 0.000021115 -0.000015631 -0.000010593 -0.000002380 -0.000018554 -0.000015915 -0.000009035 0.000000857 0.000001406 -0.000015479 0.000001374 -0.000000473 0.000004461 0.000009862 -0.000008133 0.000002249 0.000008513 -0.000008536 0.000008713 0.000008316 -0.000010562 -0.000019549 0.000008384 -0.000031675 0.000027236 0.000010591 0.000010407 -0.000027331 0.000005441 -0.000024595 0.000019105 -0.000004076 0.000009758 0.000001735 -0.000014363 0.000009816 0.000019704 -0.000020001 -0.000000926 0.000011006 0.000011089 0.000002390 0.000003759 -0.000019344 0.000032996 -0.000035827 0.000005404 -0.000005698 0.000019166 0.000002452 0.000003813 0.000012420 0.000001429 0.000000901 -0.000008073 -0.000011046 0.000014065 0.000006974 -0.000004997 -0.000020851 -0.000000857 0.000016603 0.000033377 -0.000007369 -0.000000301 0.000002582 0.000004575 -0.000011549 0.000001292 0.000014231 0.000013149 -0.000011754 0.000003032 -0.000007388 0.000001191 -0.000025627 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2786,-2.0214,.8269;.7255,-2.9585,1.0758;-.222,-1.6523,-.5546;-1.5455,-2.523,1.1211;-.0416,-.8265,1.6855;.7627,-.2252,1.4175;-.8661,-.2415,1.8595;1.103,2.6181,-.9937;-1.7083,1.7618,-.7017;-2.0527,.6758,2.1533;-2.0715,1.3258,1.408;1.9268,.6143,1.0171;1.5808,1.4826,.6945;-2.8706,.1669,2.0798;2.2475,.1651,.2077;.9532,2.9373,-.082;-.0153,2.8725,.0353;-1.807,2.3733,.0711;-2.5047,2.9982,-.1624;-1.2712,.6285,-1.9321;-1.0315,-.1765,-1.4464;-.4117,.9838,-2.2417;1.2885,1.5853,-2.525;1.7846,.7791,-2.2701;1.601,1.8337,-3.4034;2.3295,-.7175,-1.4009;1.5578,-1.293,-1.2748;3.0511,-1.2906,-1.6888; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2786,-2.0214,.8269;.7255,-2.9585,1.0758;-.222,-1.6523,-.5546;-1.5455,-2.523,1.1211;-.0416,-.8265,1.6855;.7627,-.2252,1.4175;-.8661,-.2415,1.8595;1.103,2.6181,-.9937;-1.7083,1.7618,-.7017;-2.0527,.6758,2.1533;-2.0715,1.3258,1.408;1.9268,.6143,1.0171;1.5808,1.4826,.6945;-2.8706,.1669,2.0798;2.2475,.1651,.2077;.9532,2.9373,-.082;-.0153,2.8725,.0353;-1.807,2.3733,.0711;-2.5047,2.9982,-.1624;-1.2712,.6285,-1.9321;-1.0315,-.1765,-1.4464;-.4117,.9838,-2.2417;1.2885,1.5853,-2.525;1.7846,.7791,-2.2701;1.601,1.8337,-3.4034;2.3295,-.7175,-1.4009;1.5578,-1.293,-1.2748;3.0511,-1.2906,-1.6888; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.2524774247 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0307310162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395764 0.000000 1.431126 2.293940 0.000000 1.393951 2.312781 2.305975 0.000000 1.490356 2.346390 2.394296 2.336287 0.000000 2.158570 2.754781 2.625943 3.270371 1.039378 0.000000 2.139980 3.244903 2.869339 2.492367 1.025828 1.687840 0.000000 5.171869 5.960107 4.492740 6.157690 4.511426 3.743478 4.493896 0.000000 4.323610 5.600339 3.726485 4.659243 3.895610 3.813806 3.358884 2.953304 0.000000 3.490239 4.699713 4.013011 3.399242 2.553475 3.046311 1.528310 4.861566 3.073965 0.000000 3.841358 5.127216 4.017640 3.895155 2.971467 3.230837 2.028065 4.185136 2.184705 0.989123 0.000000 3.441971 3.769817 3.496546 4.680844 2.529291 1.490035 3.040149 2.955835 4.181535 4.139011 4.079842 0.000000 3.969014 4.538720 3.826026 5.099055 2.991008 2.026953 3.212040 2.089892 3.584117 3.997722 3.724626 0.988764 0.000000 3.616242 4.869095 4.155092 3.148123 3.024177 3.713988 2.057507 5.589691 3.410535 0.966082 1.559845 4.934061 4.844135 0.000000 3.397886 3.581471 3.159599 4.737827 2.899532 1.954626 3.548042 2.961440 4.361771 4.747467 4.630509 0.979730 1.554750 5.449813 0.000000 5.189585 6.012625 4.761174 6.124125 4.275413 3.505094 4.145306 0.977534 2.974815 4.375661 3.737029 2.748056 1.764324 5.193266 3.073084 0.000000 4.964487 5.969189 4.567769 5.712373 4.050422 3.480125 3.707845 1.540882 2.154776 3.669103 2.916174 3.136083 2.216757 4.433159 3.532705 0.977768 0.000000 4.713912 5.987543 4.371413 5.014446 3.995163 3.894646 3.304627 3.108338 0.990460 2.697687 1.718859 4.234389 3.557974 3.167742 4.618847 2.821358 1.860217 0.000000 5.579525 6.888345 5.195364 5.749010 4.910157 4.854110 4.155525 3.721740 1.566501 3.310634 2.334671 5.168408 4.441055 3.630109 5.545011 3.459397 2.500382 0.965325 0.000000 3.952148 5.089246 2.863594 4.396459 4.088482 4.010646 3.911117 3.236694 1.728939 4.159735 3.504692 4.350369 3.970260 4.343567 4.144287 3.701574 3.237843 2.710053 3.204542 0.000000 3.023043 4.145845 1.904877 3.516009 3.348322 3.379879 3.310669 3.545541 2.183944 3.837620 3.389133 3.930188 3.763074 3.991832 3.688499 3.936552 3.539006 3.066907 3.728000 0.970215 0.000000 4.297162 5.276422 3.135501 4.989121 4.340143 4.028714 4.304336 2.553974 2.158185 4.701451 4.023908 4.028074 3.583369 5.038743 3.706956 3.216123 2.984793 3.037507 3.572375 0.980226 1.537175 0.000000 5.167126 5.824772 4.079952 6.180856 5.031269 4.370024 5.215637 1.856318 3.512307 5.820427 5.179290 3.727833 3.234379 6.365096 3.225526 2.812227 3.148347 4.116159 4.686886 2.796299 3.106388 1.825617 0.000000 4.657356 5.126969 3.589033 5.787319 4.643199 3.956107 5.012092 2.339981 3.952948 5.856795 5.356896 3.294413 3.053736 6.400592 2.594337 3.183816 3.596789 4.574073 5.269264 3.078162 3.085790 2.206057 0.980305 0.000000 6.024182 6.617768 4.857122 7.025129 5.972581 5.308746 6.171809 2.582624 4.272690 6.750393 6.074107 4.597210 4.113005 7.269103 4.030173 3.559418 3.939103 4.896727 5.358866 3.444892 3.847215 2.474505 0.964904 1.558978 0.000000 3.669548 3.705237 2.846155 4.963438 3.893573 3.261967 4.590079 3.577169 4.789553 5.811865 5.606579 2.789795 3.129193 6.319748 1.836666 4.122024 4.522065 5.369416 6.221766 3.880631 3.404610 3.334069 2.765864 1.814442 3.324085 0.000000 2.884481 2.998640 1.953388 4.108963 3.396929 3.003447 4.099377 3.947435 4.508628 5.353886 5.217977 3.004521 3.403345 5.744215 2.190804 4.436600 4.641382 5.155116 6.013002 3.482475 2.825013 3.161957 3.149579 2.309878 3.782752 0.970882 0.000000 4.236767 3.979147 3.482968 5.526596 4.600712 4.002629 5.388517 4.422203 5.739655 6.684170 6.532759 3.495031 3.941170 7.168989 2.522246 4.985771 5.450416 6.334259 7.182711 4.735486 4.238867 4.179726 3.475119 2.495090 3.847579 0.965427 1.549651 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1404,-.3155,.1707;2.8471,-1.4099,-.3303;1.1362,-.797,1.0695;2.9716,.5802,.8415;1.5041,.4055,-.968;.6973,-.0726,-1.4161;1.2661,1.3868,-.7872;-2.9642,-.1225,-.6384;-1.5144,1.8223,1.0462;.8812,2.8515,-.582;-.0315,2.8311,-.2013;-.4506,-.7835,-2.0463;-1.2718,-.2666,-1.8561;1.4446,3.2326,.1041;-.536,-1.5871,-1.4923;-2.7539,.534,-1.3315;-2.4408,1.3139,-.8316;-1.6302,2.5085,.3415;-2.1289,3.2309,.743;-1.2529,.4396,2.0508;-.3829,.1051,1.7816;-1.8838,-.2092,1.6742;-2.8838,-1.3946,.711;-2.1796,-2.0308,.4654;-3.5912,-1.911,1.1159;-.5992,-2.7451,-.0681;.1091,-2.3429,.4602;-.4061,-3.6902,-.1061; 0.6524789 0.4710696 0.3747121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561552278235 -936.561552278 1 9.335161235019e+02 -4.118305450066e+03 1.298994487764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT110.900S Fri May 5 11:03:49 2023 -24.65876 -24.65040 -24.64835 -19.16280 -19.14306 -19.13585 -19.13334 -19.13184 -19.12763 -19.12286 -19.11703 -6.87181 -1.21001 -1.16710 -1.16389 -1.06337 -1.03498 -1.02986 -1.02167 -1.01781 -1.01301 -1.00540 -0.99761 -0.59544 -0.58266 -0.55787 -0.54816 -0.54689 -0.53956 -0.53761 -0.53250 -0.52610 -0.52332 -0.51211 -0.50085 -0.44514 -0.43614 -0.43432 -0.42762 -0.41778 -0.41507 -0.40927 -0.40110 -0.39804 -0.39497 -0.38903 -0.37841 -0.37630 -0.37105 -0.34036 -0.33683 -0.33255 -0.33022 -0.32807 -0.32348 -0.31797 -0.00482 0.01912 0.02469 0.03575 0.05616 0.05958 0.07967 0.08243 0.09615 0.10643 0.11399 0.12400 0.12949 0.13394 0.13680 0.14282 0.15109 0.16439 0.16557 0.17140 0.17860 0.18423 0.18664 0.19709 0.20002 0.20716 0.21190 0.21435 0.21779 0.22703 0.22934 0.23820 0.24092 0.25040 0.25176 0.25516 0.25661 0.26414 0.26683 0.27211 0.27284 0.28085 0.28501 0.28911 0.29161 0.29803 0.30239 0.30993 0.31274 0.31603 0.32553 0.33476 0.34501 0.35728 0.36712 0.37002 0.38138 0.39201 0.40770 0.43587 0.44303 0.45810 0.46133 0.47076 0.48342 0.49622 0.50749 0.51662 0.52089 0.53179 0.54137 0.54895 0.55759 0.56436 0.58203 0.58915 0.59460 0.59764 0.61080 0.62305 0.64024 0.64976 0.66385 0.66644 0.69814 0.71192 0.71539 0.77108 0.93474 0.93943 0.94169 0.95131 0.97382 0.97503 0.99620 1.00467 1.01418 1.02310 1.02502 1.04562 1.04966 1.05955 1.06465 1.07212 1.07567 1.08383 1.09172 1.10332 1.11275 1.12403 1.12931 1.14286 1.16697 1.19057 1.23353 1.25411 1.26040 1.26848 1.27391 1.29373 1.30763 1.31417 1.31858 1.32940 1.33922 1.34696 1.35560 1.35892 1.37075 1.37576 1.39042 1.39477 1.39735 1.41251 1.43685 1.44095 1.45107 1.46891 1.47428 1.48458 1.49755 1.50500 1.52129 1.53474 1.55022 1.55434 1.56980 1.57985 1.59594 1.60865 1.62712 1.63791 1.65545 1.68807 1.69448 1.70667 1.71201 1.73140 1.73278 1.78009 1.78865 1.80815 1.83105 1.86168 1.87402 1.97314 2.01568 2.02650 2.03007 2.04059 2.04729 2.06366 2.13125 2.19053 2.20848 2.21334 2.22305 2.28800 2.29626 2.30747 2.34194 2.36048 2.37468 2.38590 2.39325 2.39555 2.44623 2.47671 2.54072 2.55689 2.57631 2.63670 2.66827 2.69505 2.69685 2.72870 2.73020 2.76478 2.79046 2.81204 2.82913 2.85133 2.88485 2.90671 3.07589 3.08714 3.09382 3.09808 3.10884 3.11610 3.13399 3.14157 3.15339 3.16663 3.16885 3.18218 3.19246 3.20406 3.23734 3.26754 3.29629 3.30763 3.31975 3.32815 3.34432 3.35647 3.37408 3.46728 3.61769 3.66960 3.68185 3.70463 3.72041 3.72991 3.75861 3.77195 3.79482 3.79928 3.80564 3.81922 3.83633 3.83704 3.87711 3.89406 3.90444 3.91972 3.92520 3.93089 3.93665 3.94734 3.94973 3.95643 3.97603 4.08381 4.23522 4.25244 4.38149 4.63766 4.65071 4.99203 5.00326 5.00974 5.02720 5.04673 5.06010 5.07226 5.08790 5.35947 5.38718 5.41390 5.42593 5.45258 5.47436 5.49763 5.55996 5.62995 5.65455 5.66327 5.67111 5.68625 5.72180 5.74096 5.79508 6.31847 6.32411 6.33371 6.39641 6.41100 6.43555 6.49124 6.59996 6.64801 14.55051 49.88274 49.90460 49.90721 49.92378 49.92785 49.93891 49.95381 49.97811 66.83010 66.83357 66.85607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.998917 -0.408526 -0.433613 -0.438745 -0.928619 0.572689 0.595213 0.364939 0.396289 -0.761054 0.445328 -0.780371 0.409490 0.327365 0.376725 -0.734839 0.373119 -0.750365 0.348891 -0.681577 0.311063 0.380012 -0.749010 0.387635 0.369066 -0.686699 0.324529 0.372146 -0.00000 -7.5821 -1.5689 4.2209 8.8185 -88.8439 -44.0980 -93.4136 10.0943 -10.4938 2.5510 -13.3921 31.3539 -17.9618 10.0943 -10.4938 2.5510 -81.1502 -30.1785 13.5865 -41.6625 -4.9872 38.6437 10.5158 -6.2924 38.2090 1.4413 -1864.7043 -755.9491 -752.5696 135.0434 -164.7436 12.6892 88.4295 -8.3695 -21.6095 -381.5665 -440.7665 -310.0407 -14.8340 -26.6759 11.6104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5615523 RMSD=1.574e-09 Dipole=0.1247873,1.7565406,-2.989347 Quadrupole=11.5005223,-13.6932962,2.1927738,-12.3214984,-14.7341899,-0.1320093 PG=C01 [X(B1F3H16O8)] 0 -0.2785732942 -2.0214197539 0.826908916 0 0.7255072801 -2.9584595776 1.0757764229 0 -0.2220495402 -1.6523090075 -0.554642777 0 -1.545455212 -2.5229916023 1.1210753798 0 -0.0416143402 -0.8264776732 1.6854691359 0 0.7627154789 -0.2252034919 1.4174585144 0 -0.8661430522 -0.2414950422 1.8594516065 0 1.1030181912 2.61807129 -0.9936843713 0 -1.7083090395 1.7617917795 -0.7017395688 0 -2.0527464152 0.6757647242 2.1532854193 0 -2.0714682705 1.3258032525 1.4079910449 0 1.926804681 0.6143495451 1.0171445537 0 1.5808219176 1.4826063394 0.6945308114 0 -2.8706403585 0.1668785108 2.0798045964 0 2.2475291411 0.165131323 0.2076939145 0 0.9532076266 2.9372567831 -0.0819551698 0 -0.0153366319 2.8724791633 0.0353333255 0 -1.8069747959 2.3733198067 0.0711180703 0 -2.5047173865 2.9982129892 -0.162368128 0 -1.2712338804 0.6284770715 -1.9321030026 0 -1.03151589 -0.176500496 -1.4464451913 0 -0.41174644 0.9838314383 -2.2416956743 0 1.2885152118 1.5852810667 -2.5249756178 0 1.7846073891 0.7791084199 -2.2700715658 0 1.6010247392 1.8337451 -3.4034080453 0 2.3295287026 -0.7174917561 -1.4009062994 0 1.5578281797 -1.2929845871 -1.2748145948 0 3.0511419566 -1.2905649291 -1.6888498031 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2786,-2.0214,.8269;.7255,-2.9585,1.0758;-.222,-1.6523,-.5546;-1.5455,-2.523,1.1211;-.0416,-.8265,1.6855;.7627,-.2252,1.4175;-.8661,-.2415,1.8595;1.103,2.6181,-.9937;-1.7083,1.7618,-.7017;-2.0527,.6758,2.1533;-2.0715,1.3258,1.408;1.9268,.6143,1.0171;1.5808,1.4826,.6945;-2.8706,.1669,2.0798;2.2475,.1651,.2077;.9532,2.9373,-.082;-.0153,2.8725,.0353;-1.807,2.3733,.0711;-2.5047,2.9982,-.1624;-1.2712,.6285,-1.9321;-1.0315,-.1765,-1.4464;-.4117,.9838,-2.2417;1.2885,1.5853,-2.525;1.7846,.7791,-2.2701;1.601,1.8337,-3.4034;2.3295,-.7175,-1.4009;1.5578,-1.293,-1.2748;3.0511,-1.2906,-1.6888; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.2524774247 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0307310162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395764 0.000000 1.431126 2.293940 0.000000 1.393951 2.312781 2.305975 0.000000 1.490356 2.346390 2.394296 2.336287 0.000000 2.158570 2.754781 2.625943 3.270371 1.039378 0.000000 2.139980 3.244903 2.869339 2.492367 1.025828 1.687840 0.000000 5.171869 5.960107 4.492740 6.157690 4.511426 3.743478 4.493896 0.000000 4.323610 5.600339 3.726485 4.659243 3.895610 3.813806 3.358884 2.953304 0.000000 3.490239 4.699713 4.013011 3.399242 2.553475 3.046311 1.528310 4.861566 3.073965 0.000000 3.841358 5.127216 4.017640 3.895155 2.971467 3.230837 2.028065 4.185136 2.184705 0.989123 0.000000 3.441971 3.769817 3.496546 4.680844 2.529291 1.490035 3.040149 2.955835 4.181535 4.139011 4.079842 0.000000 3.969014 4.538720 3.826026 5.099055 2.991008 2.026953 3.212040 2.089892 3.584117 3.997722 3.724626 0.988764 0.000000 3.616242 4.869095 4.155092 3.148123 3.024177 3.713988 2.057507 5.589691 3.410535 0.966082 1.559845 4.934061 4.844135 0.000000 3.397886 3.581471 3.159599 4.737827 2.899532 1.954626 3.548042 2.961440 4.361771 4.747467 4.630509 0.979730 1.554750 5.449813 0.000000 5.189585 6.012625 4.761174 6.124125 4.275413 3.505094 4.145306 0.977534 2.974815 4.375661 3.737029 2.748056 1.764324 5.193266 3.073084 0.000000 4.964487 5.969189 4.567769 5.712373 4.050422 3.480125 3.707845 1.540882 2.154776 3.669103 2.916174 3.136083 2.216757 4.433159 3.532705 0.977768 0.000000 4.713912 5.987543 4.371413 5.014446 3.995163 3.894646 3.304627 3.108338 0.990460 2.697687 1.718859 4.234389 3.557974 3.167742 4.618847 2.821358 1.860217 0.000000 5.579525 6.888345 5.195364 5.749010 4.910157 4.854110 4.155525 3.721740 1.566501 3.310634 2.334671 5.168408 4.441055 3.630109 5.545011 3.459397 2.500382 0.965325 0.000000 3.952148 5.089246 2.863594 4.396459 4.088482 4.010646 3.911117 3.236694 1.728939 4.159735 3.504692 4.350369 3.970260 4.343567 4.144287 3.701574 3.237843 2.710053 3.204542 0.000000 3.023043 4.145845 1.904877 3.516009 3.348322 3.379879 3.310669 3.545541 2.183944 3.837620 3.389133 3.930188 3.763074 3.991832 3.688499 3.936552 3.539006 3.066907 3.728000 0.970215 0.000000 4.297162 5.276422 3.135501 4.989121 4.340143 4.028714 4.304336 2.553974 2.158185 4.701451 4.023908 4.028074 3.583369 5.038743 3.706956 3.216123 2.984793 3.037507 3.572375 0.980226 1.537175 0.000000 5.167126 5.824772 4.079952 6.180856 5.031269 4.370024 5.215637 1.856318 3.512307 5.820427 5.179290 3.727833 3.234379 6.365096 3.225526 2.812227 3.148347 4.116159 4.686886 2.796299 3.106388 1.825617 0.000000 4.657356 5.126969 3.589033 5.787319 4.643199 3.956107 5.012092 2.339981 3.952948 5.856795 5.356896 3.294413 3.053736 6.400592 2.594337 3.183816 3.596789 4.574073 5.269264 3.078162 3.085790 2.206057 0.980305 0.000000 6.024182 6.617768 4.857122 7.025129 5.972581 5.308746 6.171809 2.582624 4.272690 6.750393 6.074107 4.597210 4.113005 7.269103 4.030173 3.559418 3.939103 4.896727 5.358866 3.444892 3.847215 2.474505 0.964904 1.558978 0.000000 3.669548 3.705237 2.846155 4.963438 3.893573 3.261967 4.590079 3.577169 4.789553 5.811865 5.606579 2.789795 3.129193 6.319748 1.836666 4.122024 4.522065 5.369416 6.221766 3.880631 3.404610 3.334069 2.765864 1.814442 3.324085 0.000000 2.884481 2.998640 1.953388 4.108963 3.396929 3.003447 4.099377 3.947435 4.508628 5.353886 5.217977 3.004521 3.403345 5.744215 2.190804 4.436600 4.641382 5.155116 6.013002 3.482475 2.825013 3.161957 3.149579 2.309878 3.782752 0.970882 0.000000 4.236767 3.979147 3.482968 5.526596 4.600712 4.002629 5.388517 4.422203 5.739655 6.684170 6.532759 3.495031 3.941170 7.168989 2.522246 4.985771 5.450416 6.334259 7.182711 4.735486 4.238867 4.179726 3.475119 2.495090 3.847579 0.965427 1.549651 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1404,-.3155,.1707;2.8471,-1.4099,-.3303;1.1362,-.797,1.0695;2.9716,.5802,.8415;1.5041,.4055,-.968;.6973,-.0726,-1.4161;1.2661,1.3868,-.7872;-2.9642,-.1225,-.6384;-1.5144,1.8223,1.0462;.8812,2.8515,-.582;-.0315,2.8311,-.2013;-.4506,-.7835,-2.0463;-1.2718,-.2666,-1.8561;1.4446,3.2326,.1041;-.536,-1.5871,-1.4923;-2.7539,.534,-1.3315;-2.4408,1.3139,-.8316;-1.6302,2.5085,.3415;-2.1289,3.2309,.743;-1.2529,.4396,2.0508;-.3829,.1051,1.7816;-1.8838,-.2092,1.6742;-2.8838,-1.3946,.711;-2.1796,-2.0308,.4654;-3.5912,-1.911,1.1159;-.5992,-2.7451,-.0681;.1091,-2.3429,.4602;-.4061,-3.6902,-.1061; 0.6524789 0.4710696 0.3747121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.69D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561552278235 -936.561552278 1 9.335161235019e+02 -4.118305450066e+03 1.298994487764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7676 159.62 0.0335 0.000 55 57 0.18804 56 57 0.65719 56 59 -0.13486 -936.276097813 2 Singlet-A 7.8380 158.18 0.0362 0.000 55 57 0.65736 55 59 -0.11444 56 57 -0.18527 3 Singlet-A 7.9879 155.21 0.0148 0.000 53 57 -0.13159 54 57 0.65289 54 59 -0.13708 4 Singlet-A 8.0090 154.81 0.0096 0.000 50 57 -0.12028 53 57 0.63545 53 58 -0.13009 54 57 0.14955 5 Singlet-A 8.1157 152.77 0.1066 0.000 51 57 0.11692 51 58 0.11853 52 57 0.65204 53 57 -0.10523 6 Singlet-A 8.1899 151.39 0.0920 0.000 50 57 -0.32611 50 58 0.16353 51 57 0.54860 52 57 -0.12551 7 Singlet-A 8.2391 150.48 0.0638 0.000 50 57 0.55349 50 58 -0.11957 51 57 0.33758 51 58 0.16784 53 57 0.10428 8 Singlet-A 8.5827 144.46 0.0026 0.000 56 58 0.68613 9 Singlet-A 8.6752 142.92 0.0070 0.000 55 58 0.68791 10 Singlet-A 8.7082 142.38 0.0120 0.000 56 57 0.16262 56 59 0.64986 56 61 -0.14219 11 Singlet-A 8.7896 141.06 0.0194 0.000 52 57 -0.14147 54 57 -0.13602 54 58 0.60364 54 59 -0.17490 54 62 0.10785 55 59 0.14109 12 Singlet-A 8.8219 140.54 0.0155 0.000 52 58 -0.14321 53 58 0.46529 54 58 0.13386 55 57 -0.10789 55 59 -0.41139 13 Singlet-A 8.8408 140.24 0.0029 0.000 49 57 0.10760 51 57 0.14607 51 58 -0.17320 52 58 -0.36202 53 58 0.25194 54 59 0.10119 55 59 0.43626 14 Singlet-A 8.8740 139.72 0.0125 0.000 51 58 0.22153 52 58 0.37929 53 57 0.13650 53 58 0.38324 54 58 -0.11711 55 59 0.25534 15 Singlet-A 8.9254 138.91 0.0083 0.000 51 57 -0.12003 51 58 0.44054 52 58 -0.16841 53 59 -0.13435 54 57 0.11969 54 58 0.14416 54 59 0.37902 54 62 -0.10648 16 Singlet-A 8.9884 137.94 0.0161 0.000 51 58 -0.27153 52 58 0.23013 53 59 0.25090 54 58 0.16787 54 59 0.45472 56 60 -0.18385 17 Singlet-A 9.0102 137.60 0.0195 0.000 50 58 0.16757 51 58 0.20310 52 58 -0.25227 52 59 0.11495 53 59 0.43195 53 61 -0.13566 54 59 -0.13594 56 60 -0.29359 18 Singlet-A 9.0246 137.39 0.0173 0.000 50 58 0.18290 53 59 0.26792 56 60 0.57645 56 63 -0.10380 19 Singlet-A 9.0691 136.71 0.0166 0.000 50 57 0.16065 50 58 0.48289 51 58 -0.11479 52 59 0.29111 53 59 -0.28519 20 Singlet-A 9.0849 136.47 0.0138 0.000 50 58 -0.32087 52 59 0.55216 53 58 -0.11859 55 60 -0.10149 PT5542.900S Fri May 5 11:15:23 2023 -24.65876 -24.65040 -24.64835 -19.16280 -19.14306 -19.13585 -19.13334 -19.13184 -19.12763 -19.12286 -19.11703 -6.87181 -1.21001 -1.16710 -1.16389 -1.06337 -1.03498 -1.02986 -1.02167 -1.01781 -1.01301 -1.00540 -0.99761 -0.59544 -0.58266 -0.55787 -0.54816 -0.54689 -0.53956 -0.53761 -0.53250 -0.52610 -0.52332 -0.51211 -0.50085 -0.44514 -0.43614 -0.43432 -0.42762 -0.41778 -0.41507 -0.40927 -0.40110 -0.39804 -0.39497 -0.38903 -0.37841 -0.37630 -0.37105 -0.34036 -0.33683 -0.33255 -0.33022 -0.32807 -0.32348 -0.31797 -0.00482 0.01912 0.02469 0.03575 0.05616 0.05958 0.07967 0.08243 0.09615 0.10643 0.11399 0.12400 0.12949 0.13394 0.13680 0.14282 0.15109 0.16439 0.16557 0.17140 0.17860 0.18423 0.18664 0.19709 0.20002 0.20716 0.21190 0.21435 0.21779 0.22703 0.22934 0.23820 0.24092 0.25040 0.25176 0.25516 0.25661 0.26414 0.26683 0.27211 0.27284 0.28085 0.28501 0.28911 0.29161 0.29803 0.30239 0.30993 0.31274 0.31603 0.32553 0.33476 0.34501 0.35728 0.36712 0.37002 0.38138 0.39201 0.40770 0.43587 0.44303 0.45810 0.46133 0.47076 0.48342 0.49622 0.50749 0.51662 0.52089 0.53179 0.54137 0.54895 0.55759 0.56436 0.58203 0.58915 0.59460 0.59764 0.61080 0.62305 0.64024 0.64976 0.66385 0.66644 0.69814 0.71192 0.71539 0.77108 0.93474 0.93943 0.94169 0.95131 0.97382 0.97503 0.99620 1.00467 1.01418 1.02310 1.02502 1.04562 1.04966 1.05955 1.06465 1.07212 1.07567 1.08383 1.09172 1.10332 1.11275 1.12403 1.12931 1.14286 1.16697 1.19057 1.23353 1.25411 1.26040 1.26848 1.27391 1.29373 1.30763 1.31417 1.31858 1.32940 1.33922 1.34696 1.35560 1.35892 1.37075 1.37576 1.39042 1.39477 1.39735 1.41251 1.43685 1.44095 1.45107 1.46891 1.47428 1.48458 1.49755 1.50500 1.52129 1.53474 1.55022 1.55434 1.56980 1.57985 1.59594 1.60865 1.62712 1.63791 1.65545 1.68807 1.69448 1.70667 1.71201 1.73140 1.73278 1.78009 1.78865 1.80815 1.83105 1.86168 1.87402 1.97314 2.01568 2.02650 2.03007 2.04059 2.04729 2.06366 2.13125 2.19053 2.20848 2.21334 2.22305 2.28800 2.29626 2.30747 2.34194 2.36048 2.37468 2.38590 2.39325 2.39555 2.44623 2.47671 2.54072 2.55689 2.57631 2.63670 2.66827 2.69505 2.69685 2.72870 2.73020 2.76478 2.79046 2.81204 2.82913 2.85133 2.88485 2.90671 3.07589 3.08714 3.09382 3.09808 3.10884 3.11610 3.13399 3.14157 3.15339 3.16663 3.16885 3.18218 3.19246 3.20406 3.23734 3.26754 3.29629 3.30763 3.31975 3.32815 3.34432 3.35647 3.37408 3.46728 3.61769 3.66960 3.68185 3.70463 3.72041 3.72991 3.75861 3.77195 3.79482 3.79928 3.80564 3.81922 3.83633 3.83704 3.87711 3.89406 3.90444 3.91972 3.92520 3.93089 3.93665 3.94734 3.94973 3.95643 3.97603 4.08381 4.23522 4.25244 4.38149 4.63766 4.65071 4.99203 5.00326 5.00974 5.02720 5.04673 5.06010 5.07226 5.08790 5.35947 5.38718 5.41390 5.42593 5.45258 5.47436 5.49763 5.55996 5.62995 5.65455 5.66327 5.67111 5.68625 5.72180 5.74096 5.79508 6.31847 6.32411 6.33371 6.39641 6.41100 6.43555 6.49124 6.59996 6.64801 14.55051 49.88274 49.90460 49.90721 49.92378 49.92785 49.93891 49.95381 49.97811 66.83010 66.83357 66.85607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.998917 -0.408526 -0.433613 -0.438745 -0.928619 0.572689 0.595213 0.364939 0.396289 -0.761054 0.445328 -0.780371 0.409490 0.327365 0.376725 -0.734839 0.373119 -0.750365 0.348891 -0.681577 0.311063 0.380012 -0.749010 0.387635 0.369066 -0.686699 0.324529 0.372146 -0.00000 -7.5821 -1.5689 4.2209 8.8185 -88.8439 -44.0980 -93.4136 10.0943 -10.4938 2.5510 -13.3921 31.3539 -17.9618 10.0943 -10.4938 2.5510 -81.1502 -30.1785 13.5865 -41.6625 -4.9872 38.6437 10.5158 -6.2924 38.2090 1.4413 -1864.7043 -755.9491 -752.5696 135.0434 -164.7436 12.6892 88.4295 -8.3695 -21.6095 -381.5665 -440.7665 -310.0407 -14.8340 -26.6759 11.6104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5615523 RMSD=1.574e-09 PG=C01 [X(B1F3H16O8)] 0 -0.2785732942 -2.0214197539 0.826908916 0 0.7255072801 -2.9584595776 1.0757764229 0 -0.2220495402 -1.6523090075 -0.554642777 0 -1.545455212 -2.5229916023 1.1210753798 0 -0.0416143402 -0.8264776732 1.6854691359 0 0.7627154789 -0.2252034919 1.4174585144 0 -0.8661430522 -0.2414950422 1.8594516065 0 1.1030181912 2.61807129 -0.9936843713 0 -1.7083090395 1.7617917795 -0.7017395688 0 -2.0527464152 0.6757647242 2.1532854193 0 -2.0714682705 1.3258032525 1.4079910449 0 1.926804681 0.6143495451 1.0171445537 0 1.5808219176 1.4826063394 0.6945308114 0 -2.8706403585 0.1668785108 2.0798045964 0 2.2475291411 0.165131323 0.2076939145 0 0.9532076266 2.9372567831 -0.0819551698 0 -0.0153366319 2.8724791633 0.0353333255 0 -1.8069747959 2.3733198067 0.0711180703 0 -2.5047173865 2.9982129892 -0.162368128 0 -1.2712338804 0.6284770715 -1.9321030026 0 -1.03151589 -0.176500496 -1.4464451913 0 -0.41174644 0.9838314383 -2.2416956743 0 1.2885152118 1.5852810667 -2.5249756178 0 1.7846073891 0.7791084199 -2.2700715658 0 1.6010247392 1.8337451 -3.4034080453 0 2.3295287026 -0.7174917561 -1.4009062994 0 1.5578281797 -1.2929845871 -1.2748145948 0 3.0511419566 -1.2905649291 -1.6888498031 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2786,-2.0214,.8269;.7255,-2.9585,1.0758;-.222,-1.6523,-.5546;-1.5455,-2.523,1.1211;-.0416,-.8265,1.6855;.7627,-.2252,1.4175;-.8661,-.2415,1.8595;1.103,2.6181,-.9937;-1.7083,1.7618,-.7017;-2.0527,.6758,2.1533;-2.0715,1.3258,1.408;1.9268,.6143,1.0171;1.5808,1.4826,.6945;-2.8706,.1669,2.0798;2.2475,.1651,.2077;.9532,2.9373,-.082;-.0153,2.8725,.0353;-1.807,2.3733,.0711;-2.5047,2.9982,-.1624;-1.2712,.6285,-1.9321;-1.0315,-.1765,-1.4464;-.4117,.9838,-2.2417;1.2885,1.5853,-2.525;1.7846,.7791,-2.2701;1.601,1.8337,-3.4034;2.3295,-.7175,-1.4009;1.5578,-1.293,-1.2748;3.0511,-1.2906,-1.6888; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 949.2524774247 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0307310162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395764 0.000000 1.431126 2.293940 0.000000 1.393951 2.312781 2.305975 0.000000 1.490356 2.346390 2.394296 2.336287 0.000000 2.158570 2.754781 2.625943 3.270371 1.039378 0.000000 2.139980 3.244903 2.869339 2.492367 1.025828 1.687840 0.000000 5.171869 5.960107 4.492740 6.157690 4.511426 3.743478 4.493896 0.000000 4.323610 5.600339 3.726485 4.659243 3.895610 3.813806 3.358884 2.953304 0.000000 3.490239 4.699713 4.013011 3.399242 2.553475 3.046311 1.528310 4.861566 3.073965 0.000000 3.841358 5.127216 4.017640 3.895155 2.971467 3.230837 2.028065 4.185136 2.184705 0.989123 0.000000 3.441971 3.769817 3.496546 4.680844 2.529291 1.490035 3.040149 2.955835 4.181535 4.139011 4.079842 0.000000 3.969014 4.538720 3.826026 5.099055 2.991008 2.026953 3.212040 2.089892 3.584117 3.997722 3.724626 0.988764 0.000000 3.616242 4.869095 4.155092 3.148123 3.024177 3.713988 2.057507 5.589691 3.410535 0.966082 1.559845 4.934061 4.844135 0.000000 3.397886 3.581471 3.159599 4.737827 2.899532 1.954626 3.548042 2.961440 4.361771 4.747467 4.630509 0.979730 1.554750 5.449813 0.000000 5.189585 6.012625 4.761174 6.124125 4.275413 3.505094 4.145306 0.977534 2.974815 4.375661 3.737029 2.748056 1.764324 5.193266 3.073084 0.000000 4.964487 5.969189 4.567769 5.712373 4.050422 3.480125 3.707845 1.540882 2.154776 3.669103 2.916174 3.136083 2.216757 4.433159 3.532705 0.977768 0.000000 4.713912 5.987543 4.371413 5.014446 3.995163 3.894646 3.304627 3.108338 0.990460 2.697687 1.718859 4.234389 3.557974 3.167742 4.618847 2.821358 1.860217 0.000000 5.579525 6.888345 5.195364 5.749010 4.910157 4.854110 4.155525 3.721740 1.566501 3.310634 2.334671 5.168408 4.441055 3.630109 5.545011 3.459397 2.500382 0.965325 0.000000 3.952148 5.089246 2.863594 4.396459 4.088482 4.010646 3.911117 3.236694 1.728939 4.159735 3.504692 4.350369 3.970260 4.343567 4.144287 3.701574 3.237843 2.710053 3.204542 0.000000 3.023043 4.145845 1.904877 3.516009 3.348322 3.379879 3.310669 3.545541 2.183944 3.837620 3.389133 3.930188 3.763074 3.991832 3.688499 3.936552 3.539006 3.066907 3.728000 0.970215 0.000000 4.297162 5.276422 3.135501 4.989121 4.340143 4.028714 4.304336 2.553974 2.158185 4.701451 4.023908 4.028074 3.583369 5.038743 3.706956 3.216123 2.984793 3.037507 3.572375 0.980226 1.537175 0.000000 5.167126 5.824772 4.079952 6.180856 5.031269 4.370024 5.215637 1.856318 3.512307 5.820427 5.179290 3.727833 3.234379 6.365096 3.225526 2.812227 3.148347 4.116159 4.686886 2.796299 3.106388 1.825617 0.000000 4.657356 5.126969 3.589033 5.787319 4.643199 3.956107 5.012092 2.339981 3.952948 5.856795 5.356896 3.294413 3.053736 6.400592 2.594337 3.183816 3.596789 4.574073 5.269264 3.078162 3.085790 2.206057 0.980305 0.000000 6.024182 6.617768 4.857122 7.025129 5.972581 5.308746 6.171809 2.582624 4.272690 6.750393 6.074107 4.597210 4.113005 7.269103 4.030173 3.559418 3.939103 4.896727 5.358866 3.444892 3.847215 2.474505 0.964904 1.558978 0.000000 3.669548 3.705237 2.846155 4.963438 3.893573 3.261967 4.590079 3.577169 4.789553 5.811865 5.606579 2.789795 3.129193 6.319748 1.836666 4.122024 4.522065 5.369416 6.221766 3.880631 3.404610 3.334069 2.765864 1.814442 3.324085 0.000000 2.884481 2.998640 1.953388 4.108963 3.396929 3.003447 4.099377 3.947435 4.508628 5.353886 5.217977 3.004521 3.403345 5.744215 2.190804 4.436600 4.641382 5.155116 6.013002 3.482475 2.825013 3.161957 3.149579 2.309878 3.782752 0.970882 0.000000 4.236767 3.979147 3.482968 5.526596 4.600712 4.002629 5.388517 4.422203 5.739655 6.684170 6.532759 3.495031 3.941170 7.168989 2.522246 4.985771 5.450416 6.334259 7.182711 4.735486 4.238867 4.179726 3.475119 2.495090 3.847579 0.965427 1.549651 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1404,-.3155,.1707;2.8471,-1.4099,-.3303;1.1362,-.797,1.0695;2.9716,.5802,.8415;1.5041,.4055,-.968;.6973,-.0726,-1.4161;1.2661,1.3868,-.7872;-2.9642,-.1225,-.6384;-1.5144,1.8223,1.0462;.8812,2.8515,-.582;-.0315,2.8311,-.2013;-.4506,-.7835,-2.0463;-1.2718,-.2666,-1.8561;1.4446,3.2326,.1041;-.536,-1.5871,-1.4923;-2.7539,.534,-1.3315;-2.4408,1.3139,-.8316;-1.6302,2.5085,.3415;-2.1289,3.2309,.743;-1.2529,.4396,2.0508;-.3829,.1051,1.7816;-1.8838,-.2092,1.6742;-2.8838,-1.3946,.711;-2.1796,-2.0308,.4654;-3.5912,-1.911,1.1159;-.5992,-2.7451,-.0681;.1091,-2.3429,.4602;-.4061,-3.6902,-.1061; 0.6524789 0.4710696 0.3747121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.07D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.567724398063 -936.604787965391 -0.037063567328 -936.604954068401 -0.000166103009 -936.605110032211 -0.000155963811 -936.605119461569 -0.000009429358 -936.605120317351 -0.000000855782 -936.605120352552 -0.000000035202 -936.605120362848 -0.000000010296 -936.605120362838 0.000000000011 -936.605120362863 -0.000000000025 -936.605120363 10 9.333964156195e+02 -4.118592439463e+03 1.299357616959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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