Gaussian 09 GINC-KIMIK2082 EGARCIAP opt freq EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 19 19 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 147.0548096 1 1 AuxInfo=1/0/N:1;6;9;12;16;13;14;15;2;3;4;5;7;8;10;11;17;18;19/rA:19nC0N0O0H0H0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3308,1.0091,.0455;1.5712,1.1026,.3332;2.3522,-.0548,-.3392;3.283,.1395,-.1262;2.072,-.9166,.0582;-.4981,2.1009,.6491;-1.2734,1.6468,1.274;.1047,2.7842,1.247;-.3307,-.0575,-.7953;-1.3118,.2953,-1.1191;.2634,-.2856,-1.6844;-.5504,-1.3486,-.0137;-1.132,-2.2702,-.7568;-1.2575,-1.1512,1.0935;.6691,-1.8698,.3947;-1.1889,2.8792,-.4862;-2.1306,2.423,-.7097;-1.3471,3.892,-.1794;-.5689,2.8634,-1.3581; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8814.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 16 1 1 12 1 1 12 1 1 12 19 19 19 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 6 6 6 9 9 9 12 12 12 16 16 16 2 6 9 3 4 5 7 8 16 10 11 12 13 14 15 17 18 19 1.2767 1.4978 1.5107 1.5497 0.9745 0.9895 1.0944 1.0899 1.54 1.0917 1.0934 1.5251 1.319 1.3285 1.3877 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 9 13 13 14 6 6 6 17 17 18 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 6 9 9 3 4 5 5 7 8 16 8 16 16 10 11 12 11 12 12 13 14 15 14 15 15 17 18 19 18 19 19 113.1729 127.0485 119.7766 109.7064 103.7513 109.4805 110.8744 108.6403 111.8319 108.6387 109.8027 108.2318 109.6152 109.2924 111.2229 112.0546 108.3356 107.2218 108.567 111.4887 112.2112 110.0127 109.7915 106.9072 106.1581 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 3 3 7 8 16 7 8 16 10 11 12 10 11 12 4 5 5 17 18 19 17 18 19 17 18 19 13 14 15 13 14 15 13 14 15 -179.5192 1.0024 -122.1995 -0.8473 120.2692 57.3208 178.6731 -60.2105 -162.1879 -42.6181 79.1091 18.3646 137.9343 -100.3384 175.5836 -66.013 117.4368 89.0727 -150.9272 -30.9273 -28.7184 91.2816 -148.7184 -148.4577 -28.4577 91.5423 179.8008 56.1721 -61.7734 59.8811 -63.7476 178.3069 -56.9621 179.4093 61.4637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 114 0.10000e-02 0.10000e-05 F 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 235 RedAO= T EigKep= 2.81D-05 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Berny optimization. local minimum Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00349 0.00441 0.00918 0.01161 0.01849 0.04306 0.04696 0.05140 0.05210 0.05360 0.05690 0.05723 0.08002 0.08741 0.09000 0.09166 0.10521 0.12223 0.12606 0.13084 0.14794 0.15956 0.16140 0.16240 0.17436 0.21732 0.23293 0.24748 0.25007 0.25540 0.26275 0.29699 0.31415 0.32867 0.33216 0.34295 0.34453 0.34715 0.34848 0.35850 0.37200 0.37221 0.38371 0.47417 0.51288 0.52604 0.59855 0.62047 0.72497 1.00698 -5.51087652e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.40870 2.85039 2.85186 2.96025 1.84058 1.86674 2.07113 2.06387 2.90310 2.06239 2.06614 2.88173 2.49465 2.51182 2.61776 2.06596 2.06250 2.06431 1.96342 2.22100 2.09877 1.91486 1.80444 1.90592 1.93046 1.86206 1.90778 1.94300 1.88436 1.93640 1.92812 1.91054 1.94314 1.95364 1.88907 1.86890 1.89600 1.94345 1.95738 1.92498 1.91485 1.86574 1.85312 1.96602 1.89555 1.93874 1.87526 1.89966 1.88592 -3.11156 0.02930 -2.23262 -0.19927 1.93560 0.90965 2.94299 -1.20532 -2.84082 -0.75293 1.37301 0.29999 2.38788 -1.76936 3.05897 -1.16867 2.03831 1.05344 3.12853 -1.08289 -1.01748 1.05761 3.12937 -3.10666 -1.03157 1.04019 3.13291 0.97958 -1.08188 1.03902 -1.11431 3.10741 -0.99750 3.13235 1.07089 0.00001 0.00000 0.00000 -0.00011 0.00001 0.00003 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00006 -0.00030 0.00002 -0.00001 0.00001 0.00000 -0.00012 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00004 0.00001 0.00009 -0.00003 -0.00005 0.00014 0.00007 0.00006 -0.00006 0.00006 -0.00002 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00004 0.00009 -0.00003 0.00008 0.00007 -0.00008 0.00000 -0.00005 -0.00003 0.00001 0.00005 0.00003 -0.00006 0.00004 -0.00008 -0.00021 -0.00014 -0.00001 -0.00003 -0.00002 -0.00007 -0.00010 -0.00009 0.00005 0.00000 -0.00003 0.00012 0.00008 0.00005 0.00033 0.00033 0.00008 0.00094 0.00091 0.00086 0.00089 0.00085 0.00081 0.00093 0.00089 0.00085 -0.00001 -0.00011 -0.00007 -0.00002 -0.00013 -0.00009 0.00000 -0.00011 -0.00007 0.00001 -0.00005 0.00004 -0.00055 0.00000 0.00009 0.00000 0.00001 -0.00008 0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00018 -0.00003 -0.00002 -0.00004 0.00007 -0.00005 -0.00002 -0.00003 0.00009 0.00006 0.00010 -0.00004 -0.00006 0.00003 0.00001 0.00002 0.00005 -0.00003 0.00003 0.00002 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00006 -0.00004 0.00002 -0.00027 -0.00006 -0.00010 -0.00007 0.00021 0.00017 0.00020 0.00012 0.00008 0.00007 -0.00020 -0.00023 -0.00024 0.00048 0.00067 0.00017 -0.00032 -0.00027 -0.00029 -0.00030 -0.00025 -0.00026 -0.00035 -0.00030 -0.00031 -0.00017 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 -0.00015 -0.00014 -0.00014 0.00003 -0.00001 0.00010 -0.00085 0.00002 0.00009 0.00001 0.00001 -0.00020 0.00000 0.00001 -0.00003 -0.00005 -0.00005 0.00024 -0.00003 0.00001 -0.00003 0.00016 -0.00008 -0.00007 0.00011 0.00016 0.00012 0.00004 0.00002 -0.00008 0.00001 -0.00003 0.00001 0.00008 -0.00004 0.00006 -0.00001 -0.00007 0.00013 -0.00006 0.00007 0.00007 -0.00012 0.00000 -0.00003 0.00000 0.00003 0.00007 0.00007 -0.00004 -0.00002 -0.00012 -0.00019 -0.00041 -0.00007 -0.00014 -0.00009 0.00014 0.00007 0.00011 0.00016 0.00008 0.00004 -0.00007 -0.00015 -0.00019 0.00081 0.00100 0.00025 0.00062 0.00064 0.00058 0.00059 0.00060 0.00055 0.00058 0.00059 0.00053 -0.00018 -0.00028 -0.00024 -0.00020 -0.00030 -0.00026 -0.00015 -0.00025 -0.00021 2.40873 2.85038 2.85196 2.95941 1.84060 1.86683 2.07114 2.06388 2.90290 2.06239 2.06615 2.88170 2.49460 2.51177 2.61800 2.06593 2.06251 2.06428 1.96357 2.22092 2.09869 1.91497 1.80460 1.90605 1.93049 1.86208 1.90770 1.94301 1.88433 1.93641 1.92820 1.91049 1.94321 1.95363 1.88900 1.86902 1.89594 1.94352 1.95745 1.92486 1.91485 1.86571 1.85312 1.96604 1.89562 1.93881 1.87522 1.89964 1.88580 -3.11176 0.02889 -2.23268 -0.19941 1.93551 0.90978 2.94306 -1.20521 -2.84066 -0.75285 1.37305 0.29992 2.38773 -1.76956 3.05979 -1.16768 2.03856 1.05407 3.12917 -1.08231 -1.01689 1.05821 3.12991 -3.10608 -1.03098 1.04073 3.13273 0.97930 -1.08213 1.03882 -1.11461 3.10715 -0.99765 3.13210 1.07068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.001466 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.748679e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 6 6 6 9 9 9 12 12 12 16 16 16 2 6 9 3 4 5 7 8 16 10 11 12 13 14 15 17 18 19 1.2746 1.5084 1.5091 1.5665 0.974 0.9878 1.096 1.0922 1.5363 1.0914 1.0934 1.5249 1.3201 1.3292 1.3853 1.0933 1.0914 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 9 13 13 14 6 6 6 17 17 18 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 6 9 9 3 4 5 5 7 8 16 8 16 16 10 11 12 11 12 12 13 14 15 14 15 15 17 18 19 18 19 19 112.4956 127.2538 120.2506 109.7131 103.3866 109.2014 110.6069 106.6881 109.3077 111.3259 107.9658 110.9478 110.4731 109.4656 111.3339 111.9355 108.2356 107.0799 108.633 111.3515 112.1496 110.2932 109.7126 106.8989 106.1758 112.6444 108.607 111.0819 107.4446 108.8427 108.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 3 3 7 8 16 7 8 16 10 11 12 10 11 12 4 5 5 17 18 19 17 18 19 17 18 19 13 14 15 13 14 15 13 14 -178.2793 1.6789 -127.9195 -11.4173 110.9016 52.119 168.6212 -69.0599 -162.7671 -43.1399 78.6676 17.1882 136.8154 -101.3771 175.2663 -66.9601 116.7867 60.3579 179.2517 -62.0451 -58.2975 60.5963 179.2995 -177.9984 -59.1046 59.5986 179.5026 56.1255 -61.9874 59.5316 -63.8455 178.0416 -57.1526 179.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0114747886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0548096 AuxInfo=1/0/N:1;6;9;12;16;13;14;15;2;3;4;5;7;8;10;11;17;18;19/rA:19nC0N0O0H0H0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3308,1.0091,.0455;1.5712,1.1026,.3332;2.3522,-.0548,-.3392;3.283,.1395,-.1262;2.072,-.9166,.0582;-.4982,2.1009,.6491;-1.2734,1.6468,1.274;.1047,2.7842,1.247;-.3307,-.0575,-.7953;-1.3118,.2953,-1.1191;.2634,-.2856,-1.6844;-.5504,-1.3486,-.0137;-1.132,-2.2702,-.7568;-1.2575,-1.1512,1.0935;.6691,-1.8698,.3947;-1.1889,2.8792,-.4861;-2.1306,2.423,-.7098;-1.3471,3.892,-.1794;-.5689,2.8634,-1.3581; 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0.000000 1.274628 0.000000 2.329295 1.566499 0.000000 3.088826 2.027084 0.973993 0.000000 2.611990 2.108939 0.987838 1.612995 0.000000 1.508359 2.317551 3.726962 4.337835 4.035332 0.000000 2.103758 3.057491 4.339066 5.025096 4.418781 1.095996 0.000000 2.134789 2.371882 3.930118 4.325704 4.303691 1.092155 1.769869 0.000000 1.509141 2.496210 2.730588 3.687162 2.708245 2.616525 2.791899 3.508853 0.000000 2.136893 3.327959 3.772782 4.711223 3.799451 2.669459 2.667533 3.724286 1.091370 0.000000 2.161826 2.780822 2.503515 3.433876 2.606150 3.432469 3.801924 4.251767 1.093353 1.770116 0.000000 2.514434 3.254385 3.199018 4.117570 2.672902 3.533269 3.318657 4.298555 1.524947 2.119946 2.141568 0.000000 3.676289 4.455036 4.155772 5.077207 3.588048 4.652809 4.373709 5.516933 2.352457 2.590387 2.597856 1.320112 0.000000 2.874273 3.685481 4.041078 4.877872 3.508538 3.391118 2.802727 4.063842 2.370793 2.641663 3.283670 1.329196 2.166375 0.000000 2.922299 3.108247 2.588537 3.346945 1.744133 4.170210 4.124202 4.679365 2.389498 3.300869 2.648720 1.385259 2.173657 2.170626 0.000000 2.514089 3.341252 4.608147 5.216749 5.085203 1.536254 2.182936 2.174070 3.226101 2.881430 3.801605 4.470222 5.354924 4.505400 5.294862 0.000000 2.805099 3.849582 4.872384 5.606176 5.266515 2.201944 2.549140 3.098403 2.968450 2.308466 3.476183 4.237238 4.887247 4.380176 5.255971 1.093259 0.000000 3.445348 4.214649 5.590159 6.149209 6.042288 2.149717 2.501944 2.483341 4.198858 3.757023 4.856343 5.311639 6.192385 5.130343 6.176747 1.091427 1.761204 0.000000 2.794568 3.291011 4.470091 4.946167 5.129116 2.181898 3.091950 2.524256 3.623065 3.459861 3.933377 5.012868 5.907119 5.252578 5.666231 1.092388 1.777624 1.767360 0.000000 1.7163179 0.9732438 0.7383830 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 19 MxSgA2= 19. 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. NBasis= 235 RedAO= T EigKep= 3.12D-05 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 19 MxSgA2= 19. 1 1.78224198e+00 9.90208220e-01 -5.29737723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 7 8 1 1 6 1 1 6 1 1 6 9 9 9 6 1 1 1 0.002064601 -0.004600418 0.006319417 -0.001875852 0.001270668 0.000952286 0.001883974 -0.001336834 -0.001715968 -0.000394560 -0.000186313 -0.000050896 0.000174106 0.000465862 -0.000064267 -0.005726913 0.006121440 -0.003320082 0.004316191 -0.001884105 0.004351500 0.003520059 -0.004690407 0.002669999 0.000037808 -0.000229407 0.000549135 0.000542306 -0.000528245 -0.000400134 -0.000323535 -0.000072606 -0.000141683 0.000769575 0.001158839 -0.000003615 -0.000158917 -0.000310081 -0.000127335 -0.000084462 -0.000208739 0.000056284 -0.000333530 -0.000300276 0.000073325 0.006878881 -0.010897249 0.010664938 -0.014504946 -0.002922227 -0.006472422 -0.003449013 0.013408753 0.002269724 0.006664228 0.005741346 -0.015610206 0.015610206 0.004786929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -624.972275912418 -624.972276683409 -0.000000770992 -624.972276729330 -0.000000045920 -624.972276732000 -0.000000002670 -624.972276732731 -0.000000000731 -624.972276732795 -0.000000000064 -624.972276732781 0.000000000014 -624.972276732796 -0.000000000015 -624.972276733 8 6.198950216297e+02 -2.678832213955e+03 8.221501673079e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=775740193. IVT= 187553 IEndB= 187553 NGot= 2952790016 MDV= 2183621834 LenX= 2183621834 LenY= 2183566168 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT4499.700S Mon Dec 9 10:31:45 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N O H H C H H C H H C F F F C H H H -0.025567 -0.093521 -0.319406 0.478400 0.470124 -0.198153 0.228221 0.220899 -0.428315 0.250720 0.255421 0.920792 -0.238047 -0.234765 -0.362051 -0.512650 0.187570 0.220522 0.179805 1.00000 -10.74238 -10.58444 -10.53139 -10.48985 -10.44888 -1.60379 -1.51561 -1.51331 -1.46260 -1.24431 -1.09599 -1.04820 -0.97334 -0.93855 -0.92455 -0.87457 -0.86709 -0.85674 -0.85167 -0.78259 -0.78170 -0.74665 -0.74137 -0.73075 -0.71513 -0.69678 -0.69545 -0.67877 -0.67545 -0.66347 -0.64247 -0.62775 -0.60231 -0.59797 -0.59345 -0.15772 -0.15638 -0.08671 -0.05252 -0.03577 -0.03383 -0.02917 -0.01746 -0.01102 -0.00779 0.00445 0.01003 0.02202 0.02800 0.03746 0.04095 0.04608 0.05074 0.05945 0.06237 0.07383 0.07845 0.08049 0.09236 0.09750 0.09895 0.10703 0.11267 0.12329 0.13182 0.14225 0.14804 0.15572 0.16092 0.17091 0.18243 0.19062 0.19504 0.20458 0.21188 0.22766 0.24318 0.25065 0.25810 0.26685 0.28721 0.29587 0.30527 0.30830 0.31599 0.31939 0.32989 0.33542 0.34458 0.36006 0.37040 0.37861 0.38896 0.41496 0.54805 0.56447 0.57802 0.59194 0.60510 0.61956 0.63329 0.65474 0.67114 0.67876 0.72465 0.74038 0.76994 0.79703 0.81700 0.83744 0.85692 0.87130 0.90048 0.90588 0.93660 0.96094 0.98672 0.98905 1.00120 1.01677 1.02760 1.04906 1.08049 1.10022 1.11592 1.12359 1.18023 1.22142 1.22843 1.25761 1.28881 1.34329 1.36161 1.39339 1.44106 1.46511 1.47310 1.48549 1.51323 1.53327 1.54476 1.55138 1.55869 1.57493 1.59141 1.59535 1.59966 1.61162 1.64049 1.64172 1.70112 1.71741 1.73600 1.75086 1.75732 1.76486 1.77478 1.80717 1.82214 1.83932 1.88343 1.88827 1.91624 1.93453 1.96807 1.97257 1.98657 1.99133 2.01221 2.03050 2.04921 2.06580 2.07701 2.08416 2.11385 2.13925 2.15469 2.17887 2.20308 2.20908 2.23363 2.26559 2.27774 2.29794 2.33692 2.35176 2.38351 2.39597 2.43045 2.46112 2.47666 2.53067 2.55700 2.61211 2.61871 2.63154 2.68310 2.69460 2.73277 2.75625 2.77713 2.81198 2.81532 2.82753 2.85753 2.91193 2.95620 3.00256 3.10489 3.15082 3.16440 3.20811 3.27147 3.28800 3.31017 3.37179 3.43556 3.43974 3.45743 3.47852 4.04963 4.18444 4.34456 4.37655 4.47506 4.60172 4.68504 5.69831 5.85071 6.45553 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N O H H C H H C H H C F F F C H H H -0.008924 -0.081557 -0.324193 0.476636 0.468887 -0.208642 0.220546 0.219729 -0.436155 0.248300 0.255474 0.908231 -0.239613 -0.236009 -0.360486 -0.484703 0.168109 0.218094 0.196276 1.00000 1.73204896e+00 9.87537153e-01 -5.97223982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4024 2.5101 -1.5180 5.2902 -32.3361 -46.5931 -54.1088 -6.5061 -0.4377 0.9140 12.0099 -2.2471 -9.7628 -6.5061 -0.4377 0.9140 71.2608 1.1968 -1.7389 -8.4230 -10.4428 -4.4707 -1.4707 -7.2733 2.6572 -1.5408 -268.0851 -962.7950 -183.3900 -0.9448 -6.5997 -23.3251 17.1266 3.5777 18.8438 -248.7659 -118.9586 -200.4683 0.9547 -3.5071 2.8738 0 -624.9722767 5.077E-9 3.24E-5 8.9290831,-1.6706677,-7.2584154,-4.8371619,-0.3254044,0.6795508 C01 [X(C5H9F3N1O1)] 1.7287661 1.0205386 -0.6350751 -0.000016247 0.000009050 0.000034956 0.000072518 -0.000093848 -0.000089373 -0.000057094 0.000107942 0.000034395 0.000005851 -0.000007256 -0.000039433 -0.000008195 -0.000027482 -0.000012948 -0.000012986 0.000025788 -0.000044785 0.000016813 0.000001737 0.000015122 0.000023982 0.000002284 -0.000006378 -0.000005203 -0.000008973 0.000002396 -0.000009336 0.000002822 0.000011362 -0.000019461 -0.000007947 -0.000002481 -0.000066574 0.000009976 0.000002457 -0.000001696 0.000011737 0.000025976 0.000020151 0.000002711 0.000004858 0.000066826 -0.000007362 0.000006849 0.000007489 -0.000016648 0.000032004 -0.000000774 0.000005739 0.000016887 0.000006931 -0.000001980 0.000006280 -0.000022997 -0.000008289 0.000001857 147.0548096 AuxInfo=1/0/N:1;6;9;12;16;13;14;15;2;3;4;5;7;8;10;11;17;18;19/rA:19nC0N0O0H0H0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2894,.9731,.0115;1.5343,1.1033,.252;2.3278,-.0675,-.4215;3.2584,.1621,-.2486;2.0913,-.9178,.0223;-.532,2.0939,.5982;-1.3301,1.6253,1.1853;.0893,2.6782,1.2803;-.3807,-.1366,-.7612;-1.3831,.1789,-1.0554;.1794,-.3851,-1.6668;-.537,-1.4007,.0773;-1.1336,-2.3599,-.606;-1.2015,-1.1744,1.206;.7054,-1.8858,.4515;-1.1155,2.9939,-.5016;-1.7729,2.4505,-1.1855;-1.71,3.7786,-.0305;-.3218,3.4719,-1.0804; Gaussian 09 GINC-KIMIK2082 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0548096 AuxInfo=1/0/N:1;6;9;12;16;13;14;15;2;3;4;5;7;8;10;11;17;18;19/rA:19nC0N0O0H0H0C0H0H0C0H0H0C0F0F0F0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2894,.9731,.0115;1.5343,1.1033,.252;2.3278,-.0675,-.4215;3.2584,.1621,-.2486;2.0913,-.9178,.0223;-.532,2.0939,.5982;-1.3301,1.6253,1.1853;.0893,2.6782,1.2803;-.3807,-.1366,-.7612;-1.3831,.1789,-1.0554;.1794,-.3851,-1.6668;-.537,-1.4007,.0773;-1.1336,-2.3599,-.606;-1.2015,-1.1744,1.206;.7054,-1.8858,.4515;-1.1155,2.9939,-.5016;-1.7729,2.4505,-1.1855;-1.71,3.7786,-.0305;-.3218,3.4719,-1.0804; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 16 1 1 12 1 1 12 1 1 12 19 19 19 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-8815.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 6 6 6 9 9 9 12 12 12 16 16 16 2 6 9 3 4 5 7 8 16 10 11 12 13 14 15 17 18 19 1.2746 1.5084 1.5091 1.5665 0.974 0.9878 1.096 1.0922 1.5363 1.0914 1.0934 1.5249 1.3201 1.3292 1.3853 1.0933 1.0914 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 9 13 13 14 6 6 6 17 17 18 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 6 9 9 3 4 5 5 7 8 16 8 16 16 10 11 12 11 12 12 13 14 15 14 15 15 17 18 19 18 19 19 112.4956 127.2538 120.2506 109.7131 103.3866 109.2014 110.6069 106.6881 109.3077 111.3259 107.9658 110.9478 110.4731 109.4656 111.3339 111.9355 108.2356 107.0799 108.633 111.3515 112.1496 110.2932 109.7126 106.8989 106.1758 112.6444 108.607 111.0819 107.4446 108.8427 108.0551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 3 3 7 8 16 7 8 16 10 11 12 10 11 12 4 5 5 17 18 19 17 18 19 17 18 19 13 14 15 13 14 15 13 14 15 -178.2793 1.6789 -127.9195 -11.4173 110.9016 52.119 168.6212 -69.0599 -162.7671 -43.1399 78.6676 17.1882 136.8154 -101.3771 175.2663 -66.9601 116.7867 60.3579 179.2517 -62.0451 -58.2975 60.5963 179.2995 -177.9984 -59.1046 59.5986 179.5026 56.1255 -61.9874 59.5316 -63.8455 178.0416 -57.1526 179.4704 61.3574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00174 0.00337 0.00364 0.00774 0.01043 0.02223 0.03230 0.04017 0.04275 0.04414 0.04542 0.04686 0.04840 0.06967 0.07711 0.08141 0.08927 0.09688 0.10913 0.11051 0.11768 0.12378 0.12854 0.13379 0.14456 0.16521 0.19107 0.19452 0.19742 0.22872 0.23282 0.24507 0.27320 0.28912 0.31772 0.32035 0.34302 0.34781 0.35028 0.35051 0.35162 0.35334 0.35510 0.35833 0.41348 0.41590 0.46851 0.51242 0.54645 0.64991 0.93518 Angle between quadratic step and forces= 56.94 degrees. 1 2 0.00072693 0.00000047 0.00000045 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.40870 2.85039 2.85186 2.96025 1.84058 1.86674 2.07113 2.06387 2.90310 2.06239 2.06614 2.88173 2.49465 2.51182 2.61776 2.06596 2.06250 2.06431 1.96342 2.22100 2.09877 1.91486 1.80444 1.90592 1.93046 1.86206 1.90778 1.94300 1.88436 1.93640 1.92812 1.91054 1.94314 1.95364 1.88907 1.86890 1.89600 1.94345 1.95738 1.92498 1.91485 1.86574 1.85312 1.96602 1.89555 1.93874 1.87526 1.89966 1.88592 -3.11156 0.02930 -2.23262 -0.19927 1.93560 0.90965 2.94299 -1.20532 -2.84082 -0.75293 1.37301 0.29999 2.38788 -1.76936 3.05897 -1.16867 2.03831 1.05344 3.12853 -1.08289 -1.01748 1.05761 3.12937 -3.10666 -1.03157 1.04019 3.13291 0.97958 -1.08188 1.03902 -1.11431 3.10741 -0.99750 3.13235 1.07089 0.00001 0.00000 0.00000 -0.00011 0.00001 0.00003 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00015 0.00012 -0.00190 0.00001 0.00026 0.00002 0.00001 -0.00015 0.00001 0.00003 -0.00009 -0.00012 -0.00014 0.00057 -0.00002 -0.00002 -0.00004 0.00032 -0.00025 -0.00007 0.00029 0.00044 0.00044 0.00027 0.00002 -0.00016 0.00022 -0.00005 -0.00004 0.00000 -0.00004 0.00005 0.00014 -0.00012 0.00001 -0.00004 0.00015 0.00014 -0.00018 0.00008 -0.00013 -0.00010 0.00006 0.00006 0.00002 -0.00002 -0.00009 -0.00003 -0.00014 -0.00041 0.00038 0.00025 0.00029 0.00063 0.00049 0.00053 -0.00015 -0.00030 -0.00022 -0.00044 -0.00059 -0.00051 0.00147 0.00221 0.00087 -0.00021 -0.00016 -0.00015 -0.00036 -0.00030 -0.00030 -0.00027 -0.00021 -0.00020 -0.00010 -0.00043 -0.00028 -0.00014 -0.00046 -0.00032 0.00002 -0.00030 -0.00016 0.00014 -0.00015 0.00012 -0.00190 0.00001 0.00026 0.00002 0.00001 -0.00015 0.00001 0.00003 -0.00009 -0.00012 -0.00014 0.00057 -0.00002 -0.00002 -0.00004 0.00032 -0.00025 -0.00007 0.00029 0.00044 0.00044 0.00027 0.00002 -0.00016 0.00022 -0.00005 -0.00004 0.00000 -0.00004 0.00005 0.00014 -0.00012 0.00001 -0.00004 0.00015 0.00014 -0.00018 0.00008 -0.00013 -0.00010 0.00006 0.00006 0.00002 -0.00002 -0.00009 -0.00003 -0.00014 -0.00041 0.00038 0.00025 0.00029 0.00063 0.00049 0.00053 -0.00015 -0.00030 -0.00022 -0.00044 -0.00059 -0.00051 0.00147 0.00221 0.00087 -0.00021 -0.00016 -0.00015 -0.00036 -0.00030 -0.00030 -0.00027 -0.00021 -0.00020 -0.00010 -0.00043 -0.00028 -0.00014 -0.00046 -0.00032 0.00002 -0.00030 -0.00016 2.40883 2.85024 2.85198 2.95835 1.84059 1.86700 2.07115 2.06389 2.90295 2.06240 2.06616 2.88165 2.49453 2.51168 2.61833 2.06594 2.06248 2.06427 1.96373 2.22075 2.09870 1.91515 1.80487 1.90636 1.93072 1.86208 1.90762 1.94323 1.88431 1.93636 1.92812 1.91049 1.94319 1.95378 1.88894 1.86891 1.89596 1.94360 1.95752 1.92480 1.91493 1.86561 1.85302 1.96608 1.89561 1.93877 1.87524 1.89957 1.88588 -3.11170 0.02889 -2.23224 -0.19902 1.93588 0.91027 2.94349 -1.20479 -2.84097 -0.75324 1.37278 0.29955 2.38729 -1.76988 3.06045 -1.16647 2.03918 1.05323 3.12837 -1.08304 -1.01784 1.05730 3.12907 -3.10692 -1.03178 1.03999 3.13281 0.97915 -1.08216 1.03888 -1.11478 3.10709 -0.99748 3.13205 1.07073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.003154 0.000727 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.744565e-07 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0113044522 0.000000 1.274628 0.000000 2.329295 1.566499 0.000000 3.088826 2.027084 0.973993 0.000000 2.611990 2.108939 0.987838 1.612995 0.000000 1.508359 2.317551 3.726962 4.337835 4.035332 0.000000 2.103758 3.057491 4.339066 5.025096 4.418781 1.095996 0.000000 2.134789 2.371882 3.930118 4.325704 4.303691 1.092155 1.769869 0.000000 1.509141 2.496210 2.730588 3.687162 2.708245 2.616525 2.791899 3.508853 0.000000 2.136893 3.327959 3.772782 4.711223 3.799451 2.669459 2.667533 3.724286 1.091370 0.000000 2.161826 2.780822 2.503515 3.433876 2.606150 3.432469 3.801924 4.251767 1.093353 1.770116 0.000000 2.514434 3.254385 3.199018 4.117570 2.672902 3.533269 3.318657 4.298555 1.524947 2.119946 2.141568 0.000000 3.676289 4.455036 4.155772 5.077207 3.588048 4.652809 4.373709 5.516933 2.352457 2.590387 2.597856 1.320112 0.000000 2.874273 3.685481 4.041078 4.877872 3.508538 3.391118 2.802727 4.063842 2.370793 2.641663 3.283670 1.329196 2.166375 0.000000 2.922299 3.108247 2.588537 3.346945 1.744133 4.170210 4.124202 4.679365 2.389498 3.300869 2.648720 1.385259 2.173657 2.170626 0.000000 2.514089 3.341252 4.608147 5.216749 5.085203 1.536254 2.182936 2.174070 3.226101 2.881430 3.801605 4.470222 5.354924 4.505400 5.294862 0.000000 2.805099 3.849582 4.872384 5.606176 5.266515 2.201944 2.549140 3.098403 2.968450 2.308466 3.476183 4.237238 4.887247 4.380176 5.255971 1.093259 0.000000 3.445348 4.214649 5.590159 6.149209 6.042288 2.149717 2.501944 2.483341 4.198858 3.757023 4.856343 5.311639 6.192385 5.130343 6.176747 1.091427 1.761204 0.000000 2.794568 3.291011 4.470091 4.946167 5.129116 2.181898 3.091950 2.524256 3.623065 3.459861 3.933377 5.012868 5.907119 5.252578 5.666231 1.092388 1.777624 1.767360 0.000000 1.7163179 0.9732438 0.7383830 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. NBasis= 235 RedAO= T EigKep= 3.12D-05 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -624.972276732799 -624.972276733 1 6.198950204301e+02 -2.678832212701e+03 8.221501672539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=775740193. IVT= 187553 IEndB= 187553 NGot= 2952790016 MDV= 2183621834 LenX= 2183621834 LenY= 2183566168 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. MDV= 2952789587 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=775559033. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.30D-14 1.67D-09 XBig12= 3.29D+01 2.34D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.30D-14 1.67D-09 XBig12= 3.58D+00 2.35D-01. 57 vectors produced by pass 2 Test12= 1.30D-14 1.67D-09 XBig12= 8.49D-02 4.97D-02. 57 vectors produced by pass 3 Test12= 1.30D-14 1.67D-09 XBig12= 6.29D-04 4.68D-03. 57 vectors produced by pass 4 Test12= 1.30D-14 1.67D-09 XBig12= 4.01D-06 2.46D-04. 57 vectors produced by pass 5 Test12= 1.30D-14 1.67D-09 XBig12= 2.23D-08 1.66D-05. 50 vectors produced by pass 6 Test12= 1.30D-14 1.67D-09 XBig12= 1.02D-10 1.06D-06. 7 vectors produced by pass 7 Test12= 1.30D-14 1.67D-09 XBig12= 4.72D-13 8.00D-08. 3 vectors produced by pass 8 Test12= 1.30D-14 1.67D-09 XBig12= 1.00D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 402 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.465 -7.235 75.624 0.136 2.979 57.212 88.444 -5.098 74.499 -0.095 4.660 65.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004S Mon Dec 9 10:35:58 2024 -10.74238 -10.58444 -10.53139 -10.48985 -10.44888 -1.60379 -1.51561 -1.51331 -1.46260 -1.24431 -1.09599 -1.04820 -0.97334 -0.93855 -0.92455 -0.87457 -0.86709 -0.85674 -0.85167 -0.78259 -0.78170 -0.74665 -0.74137 -0.73075 -0.71513 -0.69678 -0.69545 -0.67877 -0.67545 -0.66347 -0.64247 -0.62775 -0.60231 -0.59797 -0.59345 -0.15772 -0.15638 -0.08671 -0.05252 -0.03577 -0.03383 -0.02917 -0.01746 -0.01102 -0.00779 0.00445 0.01003 0.02202 0.02800 0.03746 0.04095 0.04608 0.05074 0.05945 0.06237 0.07383 0.07845 0.08049 0.09236 0.09750 0.09895 0.10703 0.11267 0.12329 0.13182 0.14225 0.14804 0.15572 0.16092 0.17091 0.18243 0.19062 0.19504 0.20458 0.21188 0.22766 0.24318 0.25065 0.25810 0.26685 0.28721 0.29587 0.30527 0.30830 0.31599 0.31939 0.32990 0.33542 0.34458 0.36006 0.37040 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3.43556 3.43974 3.45743 3.47852 4.04963 4.18444 4.34456 4.37655 4.47506 4.60172 4.68504 5.69831 5.85071 6.45553 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N O H H C H H C H H C F F F C H H H -0.008924 -0.081558 -0.324193 0.476636 0.468887 -0.208642 0.220546 0.219729 -0.436155 0.248300 0.255474 0.908231 -0.239613 -0.236009 -0.360486 -0.484703 0.168109 0.218094 0.196276 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 C N O C C C F F F C -0.008924 -0.081558 0.621330 0.231633 0.067619 0.908231 -0.239613 -0.236009 -0.360486 0.097776 1.00000 1.73204910e+00 9.87536849e-01 -5.97224010e-01 7.94646041e+01 -7.23514230e+00 7.56235136e+01 1.35858800e-01 2.97944139e+00 5.72120787e+01 -17.8268 -12.2517 0.0008 0.0009 0.0011 11.1004 51.8149 67.3269 107.0032 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 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