Gaussian 09 GINC-KIMIK2090 EGARCIAP opt freq EM64L-G09RevD.01 6-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 16 16 (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) 139.0328096 1 1 AuxInfo=1/0/N:1;6;13;14;15;16;2;3;10;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0O0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.4496,-.3067,-.0439;1.3879,.5491,.0521;2.4855,-.0643,.8942;3.3593,-.0767,.2718;2.6317,.5714,1.6169;-.7435,.0558,-.861;-.818,-.6767,-1.6744;-.6206,1.0485,-1.2995;.511,-1.2781,.4502;4.4829,-.0717,-.5236;4.6014,.5272,-1.2696;5.1016,-.8067,-.6017;-2.0371,-.0077,-.0392;-3.0861,.2194,-.9025;-2.0619,.9456,.9163;-2.2125,-1.2219,.5242; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16238.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 12 14 16 1 1 12 1 1 1 16 1 1 12 19 19 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 1 1 1 0 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 (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 1 1 1 2 3 3 4 6 6 6 10 10 13 13 13 2 6 9 3 4 5 10 7 8 13 11 12 14 15 16 1.2736 1.4908 1.0915 1.5133 1.0729 0.9735 1.3767 1.0971 1.0922 1.5339 0.964 0.9639 1.3774 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 6 6 6 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 13 13 13 6 9 9 3 4 5 5 7 8 13 8 13 13 11 12 12 14 15 16 15 16 16 117.8727 121.4941 120.6329 107.6922 105.8183 104.9102 108.4132 107.358 110.5507 111.7897 108.4723 108.1946 110.3436 123.3439 124.6026 109.404 107.4373 111.4343 111.7439 108.2495 108.1152 109.7163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 3 3 4 4 10 10 7 7 -1 -2 180.2959 estimate D2E/DX2|estimate D2E/DX2 179.0409 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 9 2 2 2 9 9 9 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 7 8 13 7 8 13 4 5 11 12 11 12 14 15 16 14 15 16 14 15 16 -178.5907 1.1889 119.469 1.3237 -122.0236 -60.3126 -178.4579 58.1948 120.5359 -124.9336 23.2011 -136.7187 -88.6635 111.4167 -174.539 67.0405 -56.1052 -56.5306 -174.9511 61.9032 61.9966 -56.4239 -179.5696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 0.10000e-02 0.10000e-05 F 16 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= 206 RedAO= T EigKep= 6.57D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Berny optimization. local minimum Step number 15 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00243 0.00291 0.00346 0.00564 0.02468 0.02717 0.03771 0.04439 0.05016 0.05591 0.05946 0.06086 0.08527 0.08846 0.09489 0.12280 0.12719 0.15802 0.15911 0.15999 0.16781 0.21152 0.22057 0.23990 0.25004 0.28362 0.30180 0.31765 0.33485 0.33994 0.34415 0.34602 0.35068 0.41735 0.46595 0.52736 0.52915 0.54630 0.54660 0.55739 0.78615 -2.38228270e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.40366 2.82517 2.06116 2.83870 2.04890 1.84129 2.55982 2.06944 2.06263 2.88524 1.82243 1.82227 2.51308 2.53764 2.54167 2.04899 2.13502 2.09916 1.87952 1.85239 1.83880 1.89570 1.90018 1.94245 1.92611 1.90724 1.88022 1.90649 2.14331 2.15890 1.91112 1.92981 1.93126 1.93196 1.89710 1.89543 1.87691 3.16202 3.12857 -3.13691 0.01099 2.05175 -0.05156 -2.17125 -1.09602 3.08387 0.96418 2.26760 -2.00688 0.41046 -2.30973 -1.55641 2.00658 -3.12515 1.05515 -1.02389 -1.05274 3.12756 1.04852 1.01714 -1.08574 3.11840 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00007 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00000 0.00016 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00011 0.00012 0.00004 -0.00003 0.00000 -0.00002 -0.00002 -0.00011 0.00007 0.00001 0.00002 -0.00009 0.00007 -0.00004 0.00003 0.00008 0.00013 -0.00001 0.00010 -0.00003 -0.00006 0.00002 0.00001 -0.00004 -0.00006 -0.00008 0.00003 -0.00005 0.00086 0.00076 0.00077 0.00093 0.00083 0.00084 -0.00064 -0.00061 0.00020 -0.00044 0.00032 -0.00031 0.00012 0.00005 0.00016 0.00005 -0.00002 0.00009 0.00013 0.00006 0.00017 0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 -0.00032 0.00001 0.00000 -0.00009 0.00001 0.00001 -0.00004 0.00005 0.00002 0.00005 -0.00003 -0.00002 0.00008 -0.00004 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00013 -0.00011 -0.00001 0.00004 0.00007 0.00009 -0.00011 -0.00010 0.00000 0.00007 0.00009 -0.00001 0.00001 0.00012 0.00016 0.00013 0.00009 0.00014 0.00011 0.00011 0.00015 -0.00011 0.00063 -0.00014 0.00060 0.00010 0.00017 0.00006 0.00009 0.00016 0.00005 0.00008 0.00015 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00009 -0.00001 -0.00017 0.00001 -0.00001 -0.00010 0.00000 0.00000 -0.00007 0.00015 0.00013 0.00008 -0.00006 -0.00002 0.00006 -0.00006 -0.00011 0.00012 -0.00001 0.00002 -0.00009 0.00004 -0.00002 0.00005 -0.00004 0.00002 -0.00002 0.00014 0.00004 0.00003 -0.00010 -0.00008 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00098 0.00092 0.00090 0.00102 0.00097 0.00095 -0.00053 -0.00046 0.00009 0.00020 0.00018 0.00029 0.00021 0.00021 0.00022 0.00014 0.00014 0.00015 0.00021 0.00021 0.00021 2.40368 2.82516 2.06116 2.83869 2.04899 1.84128 2.55965 2.06944 2.06262 2.88514 1.82243 1.82228 2.51301 2.53779 2.54181 2.04907 2.13496 2.09913 1.87958 1.85233 1.83869 1.89582 1.90017 1.94248 1.92602 1.90728 1.88020 1.90654 2.14327 2.15892 1.91110 1.92995 1.93130 1.93199 1.89700 1.89535 1.87687 3.16203 3.12858 -3.13689 0.01095 2.05272 -0.05064 -2.17035 -1.09499 3.08483 0.96512 2.26707 -2.00734 0.41055 -2.30953 -1.55623 2.00688 -3.12493 1.05536 -1.02367 -1.05260 3.12770 1.04867 1.01735 -1.08554 3.11862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.001420 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.932575e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 4 6 6 6 10 10 13 13 13 2 6 9 3 4 5 10 7 8 13 11 12 14 15 16 1.272 1.495 1.0907 1.5022 1.0842 0.9744 1.3546 1.0951 1.0915 1.5268 0.9644 0.9643 1.3299 1.3429 1.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 6 6 6 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 13 13 13 6 9 9 3 4 5 5 7 8 13 8 13 13 11 12 12 14 15 16 15 16 16 117.3984 122.3278 120.2728 107.6887 106.1341 105.3557 108.6156 108.8726 111.2944 110.3578 109.2769 107.7287 109.2336 122.8029 123.6957 109.499 110.5697 110.653 110.6934 108.6958 108.6003 107.5389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 3 4 10 7 -1 181.1704 -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 6 9 2 2 2 9 9 9 1 1 2 2 5 5 1 1 1 7 7 7 8 8 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 10 10 10 10 13 13 13 13 13 13 13 13 3 3 7 8 13 7 8 13 4 5 11 12 11 12 14 15 16 14 15 16 14 15 -179.7318 0.6295 117.5564 -2.9539 -124.4032 -62.7971 176.6925 55.2433 129.9241 -114.9855 23.5178 -132.3378 -89.1755 114.9688 -179.0577 60.4556 -58.6644 -60.3174 179.196 60.076 58.2781 -62.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0062957863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.0328096 AuxInfo=1/0/N:1;6;13;14;15;16;2;3;10;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0O0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.4496,-.3067,-.0439;1.3879,.5491,.0521;2.4855,-.0643,.8942;3.3593,-.0767,.2718;2.6317,.5714,1.6169;-.7435,.0558,-.861;-.818,-.6767,-1.6744;-.6206,1.0485,-1.2995;.511,-1.2781,.4502;4.483,-.0717,-.5236;4.6014,.5272,-1.2696;5.1016,-.8067,-.6017;-2.0371,-.0078,-.0392;-3.0861,.2194,-.9025;-2.0619,.9456,.9163;-2.2125,-1.2219,.5242; 0.000000 1.273637 0.000000 2.254722 1.513316 0.000000 2.935839 2.079986 1.072877 0.000000 2.879401 1.999016 0.973539 1.660928 0.000000 1.490792 2.370644 3.677155 4.258374 4.218719 0.000000 2.098102 3.057663 4.229138 4.647312 4.928533 1.097113 0.000000 2.135078 2.471913 3.962146 4.424353 4.394360 1.092216 1.776495 0.000000 1.091540 2.065465 2.359883 3.096459 3.046163 2.252157 2.577147 3.123329 0.000000 4.068585 3.208737 2.449477 1.376672 2.902114 5.238857 5.458049 5.282335 4.263808 0.000000 4.408563 3.474732 3.083668 2.069668 3.494777 5.381157 5.566243 5.248017 4.790449 0.964022 0.000000 4.711913 4.007104 3.103649 2.081190 3.594649 5.914029 6.017371 6.055742 4.733081 0.963871 1.573465 0.000000 2.504561 3.471168 4.618240 5.405783 4.987540 1.533864 2.146461 2.170372 2.888927 6.538296 6.772684 7.205197 0.000000 3.676246 4.586560 5.860974 6.558176 6.258124 2.348660 2.557903 2.631292 4.124451 7.584080 7.702372 8.257162 1.377405 0.000000 2.966083 3.578423 4.658223 5.554257 4.760306 2.385091 3.300079 2.645308 3.432435 6.778110 7.025115 7.529259 1.350000 2.210061 0.000000 2.871768 4.040122 4.852653 5.693891 5.279806 2.389449 2.660007 3.318926 2.725074 6.873859 7.259931 7.411857 1.350000 2.208187 2.207870 0.000000 3.9344433 0.5151617 0.5069593 -14.73786 -10.70401 -10.56954 -10.50433 -1.54852 -1.47118 -1.45312 -1.44344 -1.35742 -1.22171 -1.06343 -0.93308 -0.91773 -0.87881 -0.86491 -0.85280 -0.82120 -0.81319 -0.79099 -0.77195 -0.72602 -0.70355 -0.69118 -0.68572 -0.67508 -0.64944 -0.64598 -0.64372 -0.63206 -0.63017 -0.60469 -0.59698 -0.15175 -0.12215 -0.08683 -0.04924 -0.04192 -0.03727 -0.00524 0.00319 0.00940 0.01485 0.01620 0.03207 0.03721 0.04804 0.05860 0.06439 0.06882 0.07852 0.08928 0.09793 0.10219 0.10903 0.11596 0.12560 0.13144 0.14422 0.15748 0.16423 0.16802 0.17392 0.17882 0.18607 0.20329 0.21665 0.22816 0.24311 0.24959 0.26443 0.27938 0.28975 0.31253 0.31947 0.32421 0.33824 0.34086 0.34642 0.37034 0.37763 0.38832 0.41627 0.43670 0.54612 0.59638 0.62575 0.67435 0.68730 0.70174 0.71721 0.74829 0.78458 0.80339 0.83468 0.84964 0.86740 0.87872 0.90197 0.91209 0.92886 0.98164 0.99680 1.00473 1.01833 1.03159 1.04263 1.06877 1.11042 1.12667 1.12729 1.21467 1.24013 1.26621 1.28584 1.35249 1.36200 1.38740 1.41010 1.43041 1.44616 1.48025 1.50776 1.53852 1.55812 1.57313 1.58057 1.59900 1.60612 1.61616 1.63004 1.63590 1.63978 1.64537 1.68840 1.73417 1.76407 1.77429 1.78956 1.79050 1.80662 1.81827 1.82845 1.85910 1.92345 1.93793 1.95889 1.97236 1.97583 1.99378 2.01452 2.05825 2.07543 2.10428 2.15824 2.18966 2.19224 2.20189 2.21472 2.22938 2.24766 2.26263 2.33330 2.34921 2.39420 2.43464 2.47312 2.49972 2.51889 2.54388 2.60050 2.63390 2.64234 2.67825 2.70730 2.72630 2.73336 2.77738 2.81717 2.82805 2.83887 2.91934 2.92894 3.12600 3.15555 3.17147 3.20722 3.29215 3.30865 3.37937 3.38491 3.42879 3.61746 3.99407 4.19962 4.24846 4.39078 4.44596 4.62981 5.51562 5.66110 6.19680 13.6730 -0.9126 -1.1433 13.7511 4.4674 -47.2817 -40.5969 -1.7191 -2.6194 1.1391 32.2711 -19.4779 -12.7932 -1.7191 -2.6194 1.1391 272.9557 -3.4540 5.7357 9.5626 -14.3200 -32.7347 24.5694 4.5286 -0.7899 2.8164 -570.7588 -136.3882 -154.8008 -104.5279 -243.4001 -10.4432 -0.2075 1.9957 6.3218 -281.3386 -235.1196 -46.6487 6.5829 -2.9879 18.9309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.0328096 AuxInfo=1/0/N:1;6;13;14;15;16;2;3;10;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0O0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.4201,-.345,-.0744;1.3991,.4671,-.0708;2.4677,-.1101,.8132;3.3862,-.074,.2384;2.5449,.5085,1.5621;-.7722,.0183,-.9;-.9065,-.7382,-1.6803;-.6485,.9979,-1.3652;.4291,-1.272,.5004;4.5465,-.0107,-.4578;4.6886,.6113,-1.181;5.1598,-.7498,-.5438;-2.0325,.0263,-.0382;-3.0989,.3292,-.7727;-1.9229,.9257,.953;-2.2292,-1.1781,.5274; 0.000000 1.271963 0.000000 2.244003 1.502177 0.000000 2.994865 2.082615 1.084232 0.000000 2.814507 1.995275 0.974369 1.673148 0.000000 1.495015 2.367087 3.667142 4.312391 4.159927 0.000000 2.119777 3.059229 4.242342 4.748737 4.896927 1.095099 0.000000 2.147474 2.479889 3.960278 4.472132 4.359665 1.091497 1.783206 0.000000 1.090719 2.071562 2.367183 3.201303 2.962079 2.251401 2.612334 3.129544 0.000000 4.157627 3.206925 2.438669 1.354597 2.890691 5.337088 5.635546 5.369256 4.411567 0.000000 4.512080 3.474781 3.070803 2.044606 3.482881 5.500024 5.777177 5.354251 4.951447 0.964387 0.000000 4.780073 3.980942 3.082007 2.052846 3.585558 5.992107 6.171917 6.120962 4.872655 0.964304 1.575040 0.000000 2.480797 3.459894 4.581986 5.426697 4.872967 1.526805 2.132759 2.149526 2.834568 6.592449 6.842572 7.251703 0.000000 3.650412 4.554464 5.804688 6.575843 6.110296 2.350841 2.601798 2.608149 4.078132 7.659404 7.803246 8.332040 1.329865 0.000000 2.856515 3.506228 4.513182 5.449454 4.528350 2.362354 3.276475 2.646332 3.250552 6.687278 6.954392 7.430483 1.342862 2.171794 0.000000 2.841613 4.028460 4.825191 5.730200 5.167888 2.364627 2.610850 3.288656 2.660052 6.945715 7.346798 7.478497 1.344996 2.172232 2.168149 0.000000 4.1932087 0.5153188 0.5082885 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= 205 205 205 205 205 MxSgAt= 16 MxSgA2= 16. 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= 206 RedAO= T EigKep= 6.69D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 205 205 205 205 205 MxSgAt= 16 MxSgA2= 16. 1 5.37938519e+00 -3.59030331e-01 -4.49807964e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 7 8 1 1 6 1 1 1 8 1 1 6 9 9 9 0.004709114 -0.001297003 0.005812116 0.000026887 -0.001050921 -0.000037432 -0.003431610 0.000390138 -0.002185914 0.001411280 -0.000060646 -0.000990574 -0.000393535 0.000531094 0.000703186 0.001374007 -0.001724654 0.000698242 -0.002453703 0.000466029 0.001414356 -0.003071959 0.000358307 0.001420241 -0.000945870 0.000326134 -0.000273691 -0.000778621 -0.000005746 0.000300504 0.000194944 0.000145559 0.000013987 0.000132618 -0.000148081 0.000106949 -0.019120505 0.007679055 -0.019405150 0.020005635 -0.005041849 0.021794489 0.000080456 -0.014032598 -0.007578692 0.002260862 0.013465181 -0.001792617 0.021794489 0.006849837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.793014797706 -622.793018064576 -0.000003266870 -622.793018352419 -0.000000287843 -622.793018368900 -0.000000016481 -622.793018375559 -0.000000006659 -622.793018376040 -0.000000000482 -622.793018376120 -0.000000000080 -622.793018376121 -0.000000000001 -622.793018376 8 6.178108250873e+02 -2.441880852138e+03 7.086509351178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=459189904. IVT= 148774 IEndB= 148774 NGot= 2952790016 MDV= 2498034881 LenX= 2498034881 LenY= 2497992004 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2899.200S Fri Dec 6 10:58:36 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H H O H H C F F F 0.002616 -0.116651 -0.415218 0.582855 0.459006 -0.400284 0.254700 0.253027 0.245306 -0.771451 0.431838 0.439663 0.853557 -0.287889 -0.259795 -0.271281 1.00000 -14.73403 -10.69773 -10.56682 -10.50002 -1.55925 -1.46935 -1.46731 -1.44245 -1.36023 -1.21832 -1.06205 -0.93225 -0.91633 -0.88002 -0.86721 -0.85171 -0.82392 -0.82025 -0.79257 -0.77117 -0.72793 -0.70439 -0.69469 -0.68575 -0.67318 -0.64911 -0.64696 -0.64599 -0.63276 -0.62914 -0.59979 -0.59657 -0.14853 -0.11591 -0.08377 -0.04983 -0.03902 -0.03596 -0.00544 0.00500 0.01154 0.01551 0.01624 0.03321 0.03713 0.04837 0.06050 0.06590 0.06824 0.08426 0.09637 0.09783 0.10520 0.11246 0.11696 0.12811 0.13921 0.15745 0.16381 0.16813 0.17386 0.17551 0.18211 0.18836 0.20699 0.21508 0.23115 0.24203 0.25152 0.26415 0.28356 0.29141 0.31506 0.31881 0.32670 0.33656 0.34326 0.34466 0.36896 0.37864 0.39180 0.41840 0.44355 0.55116 0.60224 0.63149 0.67747 0.69086 0.69554 0.72275 0.75122 0.78782 0.81084 0.83882 0.85229 0.86959 0.88192 0.90798 0.91299 0.92709 0.97683 0.99460 1.00395 1.01829 1.03114 1.04273 1.06198 1.10467 1.12404 1.12866 1.21594 1.23595 1.26292 1.28566 1.35210 1.36305 1.38888 1.41265 1.42444 1.44589 1.48086 1.51568 1.53992 1.56499 1.56745 1.58220 1.59870 1.60521 1.61784 1.62807 1.63342 1.63840 1.64241 1.68763 1.74632 1.76430 1.78184 1.78858 1.80121 1.81790 1.82463 1.83227 1.86467 1.92990 1.94618 1.97818 1.99997 2.00304 2.01948 2.02513 2.05336 2.09862 2.10942 2.16195 2.19404 2.20458 2.21020 2.22830 2.24184 2.25906 2.28066 2.32747 2.35660 2.40726 2.44086 2.46670 2.49011 2.50736 2.56410 2.60967 2.64035 2.65061 2.70921 2.71148 2.73242 2.76571 2.79558 2.80998 2.84445 2.84876 2.92742 2.94015 3.14087 3.17506 3.18861 3.20416 3.29708 3.31437 3.38174 3.38702 3.43446 3.61863 3.99898 4.20165 4.25961 4.39560 4.44962 4.63776 5.53365 5.75098 6.27789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H H O H H C F F F 0.007923 -0.130496 -0.411224 0.583224 0.457625 -0.396939 0.253321 0.249968 0.246113 -0.766169 0.434004 0.439993 0.855001 -0.269574 -0.270695 -0.282073 1.00000 5.30445129e+00 -3.44008499e-01 -5.14805451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.4826 -0.8744 -1.3085 13.5741 6.8141 -47.2399 -41.0353 -1.3263 -1.9496 0.8666 33.9678 -20.0862 -13.8816 -1.3263 -1.9496 0.8666 279.8703 -3.1323 6.1516 8.9251 -11.7154 -36.3385 20.1427 3.6839 -0.9540 0.9671 -483.3011 -131.8966 -149.1951 -90.3841 -242.8745 -5.6995 1.3670 10.6172 7.0846 -280.8767 -244.1198 -44.7175 -0.3825 -1.8042 18.4947 0 -622.7930184 6.771E-9 2.634E-5 25.2542264,-14.9336193,-10.3206071,-0.9860358,-1.4494757,0.6442737 C01 [X(C3H7F3N1O2)] 5.2793729 -0.3559933 -0.5191271 -0.000025288 0.000011895 -0.000005946 0.000008421 -0.000001310 0.000006391 0.000018363 0.000007471 0.000026177 0.000009752 0.000001843 -0.000021218 -0.000013178 0.000014595 -0.000006195 -0.000040323 0.000002259 0.000028024 -0.000001400 -0.000017460 0.000003212 0.000001448 -0.000014964 -0.000010792 0.000005535 0.000002037 0.000005899 -0.000015748 -0.000002120 0.000011634 0.000005183 -0.000007096 -0.000006705 0.000004526 -0.000000706 0.000001556 0.000062618 -0.000012260 -0.000121192 0.000001780 -0.000010591 0.000020676 -0.000005694 0.000059252 0.000042136 -0.000015996 -0.000032845 0.000026342 139.0328096 AuxInfo=1/0/N:1;6;13;14;15;16;2;3;10;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0O0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.4201,-.345,-.0744;1.3991,.4671,-.0708;2.4677,-.1101,.8132;3.3862,-.074,.2384;2.5449,.5085,1.5621;-.7722,.0183,-.9;-.9065,-.7382,-1.6803;-.6485,.9979,-1.3652;.4291,-1.272,.5004;4.5465,-.0107,-.4578;4.6886,.6113,-1.181;5.1598,-.7498,-.5438;-2.0325,.0263,-.0382;-3.0989,.3292,-.7727;-1.9229,.9257,.953;-2.2292,-1.1781,.5274; Gaussian 09 GINC-KIMIK2090 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 0 139.0328096 AuxInfo=1/0/N:1;6;13;14;15;16;2;3;10;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0O0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:.4201,-.345,-.0744;1.3991,.4671,-.0708;2.4677,-.1101,.8132;3.3862,-.074,.2384;2.5449,.5085,1.5621;-.7722,.0183,-.9;-.9065,-.7382,-1.6803;-.6485,.9979,-1.3652;.4291,-1.272,.5004;4.5465,-.0107,-.4578;4.6886,.6113,-1.181;5.1598,-.7498,-.5438;-2.0325,.0263,-.0382;-3.0989,.3292,-.7727;-1.9229,.9257,.953;-2.2292,-1.1781,.5274; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 16 1 1 12 1 1 1 16 1 1 12 19 19 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 1 1 1 0 1 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-16239.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 4 6 6 6 10 10 13 13 13 2 6 9 3 4 5 10 7 8 13 11 12 14 15 16 1.272 1.495 1.0907 1.5022 1.0842 0.9744 1.3546 1.0951 1.0915 1.5268 0.9644 0.9643 1.3299 1.3429 1.345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 6 6 6 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 13 13 13 6 9 9 3 4 5 5 7 8 13 8 13 13 11 12 12 14 15 16 15 16 16 117.3984 122.3278 120.2728 107.6887 106.1341 105.3557 108.6156 108.8726 111.2944 110.3578 109.2769 107.7287 109.2336 122.8029 123.6957 109.499 110.5697 110.653 110.6934 108.6958 108.6003 107.5389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 3 3 4 4 10 10 7 7 -1 -2 181.1704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2537 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 9 2 2 2 9 9 9 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 7 8 13 7 8 13 4 5 11 12 11 12 14 15 16 14 15 16 14 15 16 -179.7318 0.6295 117.5564 -2.9539 -124.4032 -62.7971 176.6925 55.2433 129.9241 -114.9855 23.5178 -132.3378 -89.1755 114.9688 -179.0577 60.4556 -58.6644 -60.3174 179.196 60.076 58.2781 -62.2086 178.6714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00163 0.00254 0.00329 0.00614 0.02436 0.02646 0.03130 0.03569 0.03871 0.03967 0.04359 0.04597 0.06223 0.07784 0.09444 0.09645 0.10205 0.10577 0.11284 0.11879 0.12911 0.15759 0.18375 0.19265 0.23642 0.23913 0.24952 0.29481 0.32412 0.34649 0.35358 0.35671 0.38212 0.39668 0.40825 0.43353 0.50955 0.54273 0.54742 0.55413 0.74951 Angle between quadratic step and forces= 77.23 degrees. 1 2 0.00050001 0.00000015 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.40366 2.82517 2.06116 2.83870 2.04890 1.84129 2.55982 2.06944 2.06263 2.88524 1.82243 1.82227 2.51308 2.53764 2.54167 2.04899 2.13502 2.09916 1.87952 1.85239 1.83880 1.89570 1.90018 1.94245 1.92611 1.90724 1.88022 1.90649 2.14331 2.15890 1.91112 1.92981 1.93126 1.93196 1.89710 1.89543 1.87691 3.16202 3.12857 -3.13691 0.01099 2.05175 -0.05156 -2.17125 -1.09602 3.08387 0.96418 2.26760 -2.00688 0.41046 -2.30973 -1.55641 2.00658 -3.12515 1.05515 -1.02389 -1.05274 3.12756 1.04852 1.01714 -1.08574 3.11840 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00007 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00019 -0.00001 -0.00038 0.00001 -0.00001 -0.00021 0.00000 0.00001 -0.00007 0.00020 0.00012 0.00010 -0.00006 -0.00003 0.00005 -0.00010 -0.00013 0.00019 -0.00002 0.00003 -0.00007 0.00001 0.00000 0.00005 0.00011 0.00010 0.00000 0.00016 0.00000 0.00002 -0.00008 -0.00006 -0.00004 -0.00004 0.00013 0.00000 -0.00005 0.00093 0.00091 0.00088 0.00098 0.00096 0.00092 -0.00056 -0.00045 0.00084 0.00026 0.00092 0.00034 0.00028 0.00028 0.00032 0.00021 0.00021 0.00025 0.00026 0.00026 0.00030 0.00001 0.00000 0.00000 0.00001 0.00019 -0.00001 -0.00038 0.00001 -0.00001 -0.00021 0.00000 0.00001 -0.00007 0.00020 0.00012 0.00010 -0.00006 -0.00003 0.00005 -0.00010 -0.00013 0.00019 -0.00002 0.00003 -0.00007 0.00001 0.00000 0.00005 0.00011 0.00010 0.00000 0.00016 0.00000 0.00002 -0.00008 -0.00006 -0.00004 -0.00004 0.00013 0.00000 -0.00005 0.00093 0.00091 0.00088 0.00098 0.00096 0.00092 -0.00056 -0.00045 0.00084 0.00026 0.00092 0.00034 0.00028 0.00028 0.00032 0.00021 0.00021 0.00025 0.00026 0.00026 0.00030 2.40367 2.82517 2.06116 2.83871 2.04909 1.84128 2.55944 2.06945 2.06262 2.88503 1.82243 1.82228 2.51301 2.53784 2.54180 2.04908 2.13496 2.09912 1.87957 1.85229 1.83868 1.89589 1.90016 1.94249 1.92604 1.90725 1.88022 1.90653 2.14343 2.15899 1.91111 1.92996 1.93126 1.93199 1.89702 1.89537 1.87687 3.16197 3.12870 -3.13691 0.01094 2.05268 -0.05064 -2.17037 -1.09504 3.08482 0.96510 2.26704 -2.00733 0.41130 -2.30947 -1.55549 2.00692 -3.12486 1.05543 -1.02356 -1.05252 3.12777 1.04878 1.01740 -1.08549 3.11870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.001416 0.000500 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.800471e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 4 6 6 6 10 10 13 13 13 2 6 9 3 4 5 10 7 8 13 11 12 14 15 16 1.272 1.495 1.0907 1.5022 1.0842 0.9744 1.3546 1.0951 1.0915 1.5268 0.9644 0.9643 1.3299 1.3429 1.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 6 6 6 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 13 13 13 6 9 9 3 4 5 5 7 8 13 8 13 13 11 12 12 14 15 16 15 16 16 117.3984 122.3278 120.2728 107.6887 106.1341 105.3557 108.6156 108.8726 111.2944 110.3578 109.2769 107.7287 109.2336 122.8029 123.6957 109.499 110.5697 110.653 110.6934 108.6958 108.6003 107.5389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 3 4 10 7 -1 181.1704 -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 6 9 2 2 2 9 9 9 1 1 2 2 5 5 1 1 1 7 7 7 8 8 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 10 10 10 10 13 13 13 13 13 13 13 13 3 3 7 8 13 7 8 13 4 5 11 12 11 12 14 15 16 14 15 16 14 15 -179.7318 0.6295 117.5564 -2.9539 -124.4032 -62.7971 176.6925 55.2433 129.9241 -114.9855 23.5178 -132.3378 -89.1755 114.9688 -179.0577 60.4556 -58.6644 -60.3174 179.196 60.076 58.2781 -62.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 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 -0.0062749858 0.000000 1.271963 0.000000 2.244003 1.502177 0.000000 2.994865 2.082615 1.084232 0.000000 2.814507 1.995275 0.974369 1.673148 0.000000 1.495015 2.367087 3.667142 4.312391 4.159927 0.000000 2.119777 3.059229 4.242342 4.748737 4.896927 1.095099 0.000000 2.147474 2.479889 3.960278 4.472132 4.359665 1.091497 1.783206 0.000000 1.090719 2.071562 2.367183 3.201303 2.962079 2.251401 2.612334 3.129544 0.000000 4.157627 3.206925 2.438669 1.354597 2.890691 5.337088 5.635546 5.369256 4.411567 0.000000 4.512080 3.474781 3.070803 2.044606 3.482881 5.500024 5.777177 5.354251 4.951447 0.964387 0.000000 4.780073 3.980942 3.082007 2.052846 3.585558 5.992107 6.171917 6.120962 4.872655 0.964304 1.575040 0.000000 2.480797 3.459894 4.581986 5.426697 4.872967 1.526805 2.132759 2.149526 2.834568 6.592449 6.842572 7.251703 0.000000 3.650412 4.554464 5.804688 6.575843 6.110296 2.350841 2.601798 2.608149 4.078132 7.659404 7.803246 8.332040 1.329865 0.000000 2.856515 3.506228 4.513182 5.449454 4.528350 2.362354 3.276475 2.646332 3.250552 6.687278 6.954392 7.430483 1.342862 2.171794 0.000000 2.841613 4.028460 4.825191 5.730200 5.167888 2.364627 2.610850 3.288656 2.660052 6.945715 7.346798 7.478497 1.344996 2.172232 2.168149 0.000000 4.1932087 0.5153188 0.5082885 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= 206 RedAO= T EigKep= 6.69D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 205 205 205 205 205 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -622.793018376138 -622.793018376 1 6.178108271016e+02 -2.441880856191e+03 7.086509371568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=459189904. IVT= 148774 IEndB= 148774 NGot= 2952790016 MDV= 2498034881 LenX= 2498034881 LenY= 2497992004 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2952789646 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=459046609. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.23D-14 1.96D-09 XBig12= 2.40D+01 2.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.23D-14 1.96D-09 XBig12= 2.32D+00 2.43D-01. 48 vectors produced by pass 2 Test12= 1.23D-14 1.96D-09 XBig12= 6.55D-02 3.29D-02. 48 vectors produced by pass 3 Test12= 1.23D-14 1.96D-09 XBig12= 5.30D-04 3.12D-03. 48 vectors produced by pass 4 Test12= 1.23D-14 1.96D-09 XBig12= 3.11D-06 1.91D-04. 48 vectors produced by pass 5 Test12= 1.23D-14 1.96D-09 XBig12= 1.56D-08 1.59D-05. 42 vectors produced by pass 6 Test12= 1.23D-14 1.96D-09 XBig12= 7.69D-11 9.86D-07. 5 vectors produced by pass 7 Test12= 1.23D-14 1.96D-09 XBig12= 3.76D-13 6.01D-08. 3 vectors produced by pass 8 Test12= 1.23D-14 1.96D-09 XBig12= 2.77D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 338 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.615 2.810 47.320 5.018 -0.976 48.419 67.354 4.028 55.218 5.271 -1.348 53.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081S Fri Dec 6 11:00:54 2024 -14.73403 -10.69773 -10.56682 -10.50002 -1.55925 -1.46935 -1.46731 -1.44245 -1.36023 -1.21832 -1.06205 -0.93225 -0.91633 -0.88002 -0.86721 -0.85171 -0.82392 -0.82025 -0.79257 -0.77117 -0.72793 -0.70439 -0.69469 -0.68575 -0.67318 -0.64911 -0.64696 -0.64599 -0.63276 -0.62914 -0.59979 -0.59657 -0.14853 -0.11591 -0.08377 -0.04983 -0.03902 -0.03596 -0.00544 0.00500 0.01154 0.01551 0.01624 0.03321 0.03713 0.04837 0.06050 0.06590 0.06824 0.08426 0.09637 0.09783 0.10520 0.11246 0.11696 0.12811 0.13921 0.15745 0.16381 0.16813 0.17386 0.17551 0.18211 0.18836 0.20699 0.21508 0.23115 0.24203 0.25152 0.26415 0.28356 0.29141 0.31506 0.31881 0.32670 0.33656 0.34326 0.34466 0.36896 0.37864 0.39180 0.41840 0.44355 0.55116 0.60224 0.63149 0.67747 0.69086 0.69554 0.72275 0.75122 0.78782 0.81084 0.83882 0.85229 0.86959 0.88192 0.90798 0.91300 0.92709 0.97683 0.99460 1.00395 1.01829 1.03114 1.04273 1.06198 1.10467 1.12404 1.12866 1.21594 1.23595 1.26292 1.28566 1.35210 1.36305 1.38888 1.41265 1.42444 1.44589 1.48086 1.51568 1.53992 1.56499 1.56745 1.58220 1.59870 1.60521 1.61784 1.62807 1.63342 1.63840 1.64241 1.68763 1.74632 1.76430 1.78184 1.78858 1.80121 1.81790 1.82463 1.83227 1.86467 1.92990 1.94618 1.97818 1.99997 2.00304 2.01948 2.02513 2.05336 2.09862 2.10942 2.16195 2.19404 2.20458 2.21020 2.22830 2.24184 2.25906 2.28066 2.32747 2.35660 2.40726 2.44086 2.46670 2.49011 2.50736 2.56410 2.60967 2.64035 2.65061 2.70921 2.71148 2.73242 2.76571 2.79558 2.80998 2.84445 2.84876 2.92742 2.94015 3.14087 3.17506 3.18861 3.20416 3.29708 3.31437 3.38174 3.38702 3.43446 3.61863 3.99898 4.20165 4.25961 4.39560 4.44962 4.63776 5.53365 5.75098 6.27789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N O H H C H H H O H H C F F F 0.007923 -0.130497 -0.411224 0.583224 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