Gaussian 09 GINC-KIMIK2142 EGARCIAP opt freq EM64L-G09RevD.01 7-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) 135.0441096 1 1 AuxInfo=1/0/N:1;6;10;13;14;15;16;2;3;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:1.0585,.5313,-.1673;2.2654,.3193,.1734;2.5917,-1.2869,.0006;3.3369,-1.3063,-.6268;2.9443,-1.5382,.8733;.749,2.0015,-.0064;.3404,2.3703,-.9511;-.0096,2.1102,.773;1.6298,2.5836,.2654;.0095,-.4067,-.6911;-.0961,-.1573,-1.755;.3621,-1.4359,-.6304;-1.3443,-.2474,.013;-2.2087,-1.1465,-.5038;-1.8725,.9808,-.1742;-1.2451,-.4829,1.3386; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26312.inp" -scrdir="/scratch/" nprocshared=12 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 12 1 1 12 19 19 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 6 6 6 10 10 10 13 13 13 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 1.2719 1.511 1.5015 1.648 0.9743 0.9742 1.0934 1.0931 1.0902 1.0979 1.0895 1.5343 1.35 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 A23 A24 A25 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 109.1482 130.7106 120.1259 108.8002 103.7945 103.2468 107.1526 108.2265 108.3518 112.3705 108.8508 109.7113 109.2593 105.2664 110.1543 113.0507 107.4385 109.6478 110.9821 108.6725 112.0895 111.5683 107.5947 107.8686 108.8813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 10 10 10 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 13 13 13 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 16 14 15 16 14 15 16 179.7684 -1.689 126.9822 -115.1369 5.6819 -51.7405 66.1404 -173.0408 -107.2647 8.2714 133.0708 71.1434 -173.3205 -48.5211 121.4561 -126.8421 108.8271 -178.7307 62.4853 -59.9241 64.155 -54.629 -177.0384 -54.3821 -173.166 64.4246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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= 3.15D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Berny optimization. local minimum Step number 20 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00531 0.00789 0.01110 0.01920 0.04373 0.04689 0.05610 0.06581 0.07070 0.07616 0.08571 0.09435 0.09731 0.12542 0.13170 0.14090 0.15525 0.15953 0.16199 0.16594 0.19873 0.24081 0.25005 0.26041 0.27811 0.29209 0.31448 0.33560 0.34045 0.34387 0.34682 0.34789 0.35372 0.42019 0.46422 0.52354 0.52464 0.54851 0.57499 0.71485 0.86791 -5.09988293e-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 A25 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 2.41262 2.83052 2.85484 2.92854 1.84146 1.86985 2.06834 2.06821 2.05955 2.06306 2.06614 2.88203 2.49261 2.51057 2.62230 1.97524 2.21742 2.09049 1.91474 1.81080 1.91079 1.93512 1.89610 1.89613 1.95183 1.88900 1.91315 1.91642 1.90751 1.94120 1.95572 1.89081 1.87137 1.89485 1.94584 1.95845 1.92008 1.91622 1.86588 1.85281 -3.13320 0.01750 2.09909 -2.13278 -0.01479 -1.05087 1.00044 3.11843 -2.83071 -0.74383 1.38071 0.32052 2.40741 -1.75124 3.06451 -1.15214 2.04966 3.13812 0.98039 -1.07815 1.04512 -1.11260 3.11204 -0.99418 3.13128 1.07274 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00004 -0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00005 -0.00008 -0.00006 0.00002 -0.00002 -0.00008 0.00010 0.00006 -0.00022 0.00009 0.00002 0.00007 0.00005 -0.00007 -0.00007 0.00007 -0.00005 -0.00005 0.00009 0.00003 -0.00001 0.00001 -0.00008 0.00002 0.00005 -0.00005 -0.00006 -0.00001 0.00005 0.00001 0.00000 0.00032 0.00031 0.00023 0.00033 0.00032 0.00025 0.00015 0.00016 0.00015 0.00013 0.00015 0.00013 -0.00031 -0.00037 -0.00001 0.00017 0.00020 0.00014 0.00021 0.00024 0.00018 0.00025 0.00028 0.00022 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00008 0.00007 -0.00005 0.00001 -0.00009 -0.00008 0.00017 0.00000 -0.00015 0.00003 0.00007 0.00001 -0.00002 -0.00002 0.00000 0.00005 -0.00002 0.00006 -0.00013 0.00025 -0.00014 -0.00004 -0.00001 0.00000 0.00010 0.00010 0.00000 -0.00010 -0.00011 -0.00011 -0.00012 -0.00013 -0.00013 -0.00018 -0.00011 -0.00012 -0.00017 0.00001 -0.00021 -0.00013 0.00000 -0.00022 -0.00015 0.00049 0.00051 -0.00001 0.00019 0.00012 0.00013 0.00000 -0.00007 -0.00006 0.00020 0.00012 0.00013 0.00004 -0.00007 -0.00007 -0.00007 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00013 -0.00001 -0.00011 0.00003 -0.00011 -0.00016 0.00027 0.00007 -0.00036 0.00012 0.00009 0.00008 0.00004 -0.00010 -0.00007 0.00012 -0.00007 0.00001 -0.00004 0.00028 -0.00015 -0.00003 -0.00008 0.00002 0.00015 0.00004 -0.00007 -0.00011 -0.00006 -0.00010 -0.00012 0.00020 0.00018 0.00005 0.00022 0.00020 0.00008 0.00016 -0.00005 0.00001 0.00013 -0.00008 -0.00001 0.00019 0.00015 -0.00002 0.00037 0.00033 0.00028 0.00021 0.00016 0.00012 0.00045 0.00040 0.00036 2.41266 2.83045 2.85477 2.92847 1.84147 1.86987 2.06833 2.06823 2.05955 2.06308 2.06615 2.88216 2.49260 2.51047 2.62233 1.97513 2.21726 2.09077 1.91481 1.81044 1.91091 1.93521 1.89619 1.89617 1.95174 1.88893 1.91326 1.91635 1.90752 1.94117 1.95600 1.89066 1.87134 1.89477 1.94587 1.95860 1.92013 1.91616 1.86578 1.85275 -3.13330 0.01737 2.09929 -2.13261 -0.01473 -1.05065 1.00064 3.11851 -2.83056 -0.74388 1.38073 0.32065 2.40733 -1.75125 3.06470 -1.15200 2.04964 3.13848 0.98071 -1.07787 1.04533 -1.11244 3.11216 -0.99373 3.13169 1.07310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000021 0.001274 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.233693e-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 6 6 6 10 10 10 13 13 13 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 1.2767 1.4978 1.5107 1.5497 0.9745 0.9895 1.0945 1.0944 1.0899 1.0917 1.0934 1.5251 1.319 1.3285 1.3877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 113.1729 127.0486 119.7765 109.7064 103.7513 109.4805 110.8744 108.6387 108.6404 111.8318 108.2319 109.6152 109.8027 109.2924 111.2228 112.0546 108.3357 107.2219 108.5671 111.4886 112.2112 110.0127 109.7916 106.9072 106.1582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 10 10 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 13 13 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 16 14 15 16 14 15 -179.5192 1.0025 120.2692 -122.1995 -0.8472 -60.2105 57.3209 178.6731 -162.1879 -42.6182 79.109 18.3646 137.9344 -100.3384 175.5836 -66.013 117.4368 179.8008 56.1722 -61.7734 59.8811 -63.7475 178.307 -56.9621 179.4092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0081730552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0441096 AuxInfo=1/0/N:1;6;10;13;14;15;16;2;3;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:1.0585,.5313,-.1674;2.2654,.3193,.1734;2.5917,-1.2869,.0006;3.3369,-1.3063,-.6268;2.9443,-1.5382,.8733;.749,2.0015,-.0064;.3404,2.3703,-.9511;-.0096,2.1102,.7729;1.6298,2.5836,.2654;.0095,-.4067,-.6911;-.0961,-.1573,-1.755;.3621,-1.4359,-.6304;-1.3443,-.2474,.013;-2.2087,-1.1465,-.5038;-1.8725,.9808,-.1743;-1.2451,-.4829,1.3386; 0.000000 1.271864 0.000000 2.384255 1.648038 0.000000 2.962947 2.104989 0.974290 0.000000 2.986942 2.097845 0.974223 1.567868 0.000000 1.511003 2.271895 3.769455 4.245418 4.257022 0.000000 2.124174 3.029373 4.398809 4.754199 5.038397 1.093391 0.000000 2.125546 2.956768 4.347806 4.983069 4.695315 1.093064 1.778373 0.000000 2.173859 2.353615 3.996966 4.340686 4.368782 1.090229 1.785557 1.780317 0.000000 1.501493 2.522552 2.814396 3.447447 3.512864 2.610555 2.808755 2.911792 3.533021 0.000000 2.080364 3.085842 3.403290 3.791915 4.249551 2.903817 2.688076 3.397010 3.817530 1.097877 0.000000 2.137503 2.710878 2.321944 2.977591 2.989814 3.514849 3.819729 3.831688 4.308754 1.089546 1.763347 0.000000 2.532277 3.657438 4.070997 4.841939 4.560492 3.072459 3.258880 2.813770 4.113877 1.534259 2.166107 2.176743 0.000000 3.688159 4.756500 4.828873 5.549243 5.348147 4.347986 4.366416 4.131811 5.407340 2.345786 2.647062 2.590134 1.350000 0.000000 2.965270 4.204824 5.010195 5.707321 5.535672 2.818223 2.726018 2.375520 3.876690 2.394631 2.636237 3.322900 1.350000 2.178719 0.000000 2.933040 3.784756 4.142167 5.053222 4.345168 3.457945 3.987111 2.927482 4.338190 2.387316 3.316094 2.714415 1.350000 2.182524 2.196486 0.000000 2.4675497 1.0448204 0.8649933 -10.72397 -10.59890 -10.53129 -10.49331 -1.57305 -1.48854 -1.48077 -1.45934 -1.25755 -1.09149 -1.02114 -0.94304 -0.93920 -0.87106 -0.84901 -0.84359 -0.83389 -0.79163 -0.78134 -0.73903 -0.71521 -0.70859 -0.70035 -0.68813 -0.66946 -0.66159 -0.65953 -0.64866 -0.64263 -0.62663 -0.61720 -0.19457 -0.15906 -0.11114 -0.05626 -0.04097 -0.03537 -0.02317 -0.00871 -0.00439 0.00124 0.00252 0.01756 0.02304 0.03282 0.04478 0.04512 0.04870 0.05297 0.07086 0.07307 0.08005 0.08876 0.09865 0.11281 0.12035 0.12546 0.12981 0.13321 0.14465 0.14824 0.16457 0.17962 0.18343 0.20306 0.22396 0.22939 0.24105 0.25439 0.27282 0.28034 0.28978 0.29756 0.31270 0.31716 0.32682 0.33798 0.34094 0.35382 0.36646 0.39187 0.40690 0.40960 0.53145 0.56128 0.58440 0.60590 0.61334 0.63447 0.66757 0.71028 0.71734 0.73898 0.77671 0.79881 0.80687 0.83202 0.87240 0.89242 0.89351 0.90372 0.94535 0.96471 0.98580 0.99748 1.00530 1.01995 1.07261 1.09392 1.10976 1.17543 1.20207 1.23779 1.27191 1.27738 1.33427 1.38527 1.41160 1.42976 1.45726 1.50777 1.54403 1.55182 1.56295 1.57712 1.60076 1.60502 1.61443 1.61953 1.62545 1.65267 1.65585 1.68506 1.70216 1.74760 1.75644 1.76876 1.77952 1.80192 1.80617 1.81969 1.85230 1.86289 1.92241 1.94612 1.94876 1.96401 1.97597 1.99448 2.03112 2.03932 2.05679 2.07039 2.08922 2.10914 2.12956 2.15497 2.18206 2.21611 2.23768 2.26657 2.29657 2.31732 2.35880 2.38271 2.40846 2.47192 2.52691 2.53801 2.56156 2.60103 2.62490 2.64717 2.70875 2.72262 2.75071 2.76187 2.79109 2.84134 2.85139 2.91932 2.95641 3.11851 3.14028 3.15138 3.20413 3.22307 3.29571 3.35036 3.36022 3.39323 3.43111 3.96687 4.14865 4.29951 4.42180 4.49384 4.61542 5.61239 5.78343 6.28838 9.7896 -1.6854 -1.4518 10.0392 -23.8708 -37.2427 -44.9142 -12.4086 0.1345 -0.7322 11.4717 -1.9001 -9.5716 -12.4086 0.1345 -0.7322 79.9383 -3.4930 -0.7608 21.3489 -48.3352 1.8819 3.4354 -5.9733 3.9656 -2.8623 -566.4282 -333.8097 -128.2059 -173.1975 -14.1307 -27.7127 -5.8668 3.1243 -4.9943 -141.7359 -144.1682 -77.2265 -6.4120 6.5821 -19.9802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0441096 AuxInfo=1/0/N:1;6;10;13;14;15;16;2;3;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:1.0471,.7405,-.3178;2.1329,.3503,.2287;2.2056,-1.1975,.1999;3.0866,-1.3948,.5664;1.4926,-1.5721,.7747;.9019,2.2311,-.3421;.8164,2.5574,-1.3833;-.0222,2.5011,.1784;1.7497,2.7286,.1288;-.0439,-.129,-.8975;-.6713,.4721,-1.5585;.3751,-.9551,-1.4784;-.9509,-.7068,.1838;-1.9014,-1.4603,-.3346;-1.4913,.2391,.9443;-.2155,-1.5159,1.0382; 0.000000 1.276703 0.000000 2.316444 1.549716 0.000000 3.082439 2.017210 0.974460 0.000000 2.596196 2.098436 0.989480 1.617336 0.000000 1.497849 2.319166 3.707873 4.329636 4.007532 0.000000 2.118831 3.033655 4.305249 4.957350 4.708155 1.094520 0.000000 2.118799 3.045154 4.317744 4.999396 4.386466 1.094449 1.773513 0.000000 2.155349 2.411047 3.953064 4.356783 4.356481 1.089867 1.785129 1.787128 0.000000 1.510717 2.497265 2.721368 3.680411 2.690635 2.602564 2.862318 2.841755 3.526466 0.000000 2.136338 3.327486 3.762386 4.703454 3.782174 2.654960 2.567547 2.748597 3.714769 1.091724 0.000000 2.161838 2.776331 2.495189 3.424457 2.589603 3.423568 3.541371 3.853337 4.247579 1.093353 1.771520 0.000000 2.517632 3.260253 3.194458 4.113617 2.658713 3.512989 4.029196 3.339639 4.370148 1.525105 2.122198 2.140856 0.000000 3.679304 4.457658 4.149938 5.069190 3.572443 4.635207 4.962661 4.414399 5.575980 2.353636 2.597170 2.597363 1.319032 0.000000 2.878834 3.695781 4.035420 4.875454 3.494674 3.369025 4.014680 2.803818 4.167297 2.371250 2.643981 3.283179 1.328539 2.166004 0.000000 2.919671 3.106865 2.581788 3.337847 1.729188 4.146582 4.849798 4.112572 4.764949 2.387485 3.301965 2.645167 1.387661 2.174874 2.171799 0.000000 2.2581998 1.3015581 0.9962252 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= 206 206 206 206 206 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= 3.53D-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= 206 206 206 206 206 MxSgAt= 16 MxSgA2= 16. 1 3.85153699e+00 -6.63085151e-01 -5.71171645e-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 6 1 1 6 9 9 9 -0.000597355 0.006024661 0.005470564 -0.001305174 -0.003987992 -0.002940340 -0.001552731 0.002661773 0.000049890 0.000827890 -0.000185075 -0.000473188 0.000115161 -0.000777172 0.001277399 0.001653653 0.001719590 0.000327013 -0.000261241 0.000328355 0.000638386 0.000454088 0.000493690 -0.000534108 0.000856311 -0.000983811 -0.000017684 0.008454882 0.002523324 -0.000618252 -0.005238822 -0.000595186 0.001383673 -0.005514127 -0.001311735 0.002310072 -0.013686284 -0.010051054 -0.005653696 0.009511332 0.008818856 0.005283528 0.004214456 -0.010264507 0.003730310 0.002067961 0.005586283 -0.010233568 0.013686284 0.004684763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.663926043789 -585.663928873188 -0.000002829399 -585.663929029653 -0.000000156466 -585.663929035593 -0.000000005939 -585.663929037663 -0.000000002071 -585.663929037829 -0.000000000166 -585.663929037862 -0.000000000033 -585.663929037881 -0.000000000019 -585.663929038 8 5.809781218124e+02 -2.408459197518e+03 7.202545471883e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=459190728. IVT= 149598 IEndB= 149598 NGot= 2952790016 MDV= 2498034057 LenX= 2498034057 LenY= 2497991180 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) PT5728.400S Sat Dec 7 08:22:19 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 C H H C F F F -0.038360 -0.055062 -0.387731 0.464497 0.462462 -0.431372 0.236460 0.248595 0.231561 -0.300316 0.269655 0.239726 0.862457 -0.273426 -0.267675 -0.261471 1.00000 -10.74645 -10.59257 -10.53563 -10.48911 -1.60767 -1.51966 -1.51745 -1.47203 -1.24839 -1.09985 -1.02928 -0.97595 -0.94354 -0.88652 -0.87837 -0.87087 -0.85623 -0.78961 -0.78700 -0.75001 -0.74543 -0.72971 -0.71606 -0.70127 -0.69789 -0.68142 -0.67614 -0.66568 -0.65129 -0.62586 -0.60643 -0.16120 -0.15617 -0.08973 -0.05776 -0.03703 -0.03443 -0.02744 -0.02078 -0.01157 -0.00722 0.00903 0.01150 0.02737 0.03229 0.03800 0.04297 0.04643 0.05498 0.06842 0.07481 0.07703 0.09342 0.09905 0.10117 0.11604 0.12557 0.12882 0.13566 0.14553 0.14633 0.16589 0.17645 0.17980 0.18855 0.22341 0.23596 0.24296 0.24846 0.26253 0.27129 0.28729 0.29506 0.30027 0.31013 0.31617 0.32318 0.33326 0.34361 0.35986 0.36285 0.37909 0.40647 0.53798 0.57576 0.58617 0.59017 0.60478 0.62075 0.64667 0.67085 0.70359 0.73877 0.75799 0.79969 0.80904 0.83389 0.85959 0.88225 0.89162 0.93058 0.95083 0.98271 0.98647 1.01103 1.02978 1.04537 1.07769 1.10126 1.11896 1.21074 1.21435 1.21812 1.25787 1.28518 1.33637 1.35659 1.42234 1.45963 1.47311 1.50017 1.51059 1.52299 1.54270 1.56385 1.56550 1.58146 1.59369 1.60053 1.61723 1.62433 1.65379 1.68785 1.70214 1.73402 1.74460 1.75854 1.75976 1.78645 1.81222 1.81930 1.87119 1.90711 1.92622 1.93811 1.95277 1.96507 1.96707 1.97641 1.99217 2.01786 2.05621 2.06711 2.08677 2.12392 2.13845 2.18301 2.20123 2.23737 2.25652 2.26137 2.30071 2.32410 2.36440 2.38919 2.41068 2.42995 2.50153 2.51865 2.56839 2.60853 2.63350 2.64435 2.70098 2.73189 2.76228 2.78677 2.81384 2.84370 2.90815 2.94639 2.99798 3.09774 3.14194 3.15462 3.20949 3.27955 3.29324 3.34933 3.39013 3.42874 3.44986 4.02406 4.17124 4.34908 4.38736 4.53301 4.65686 5.66654 5.81284 6.43562 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 C H H C F F F 0.130038 -0.078946 -0.319271 0.479166 0.471186 -0.524893 0.231001 0.235053 0.231692 -0.420886 0.256406 0.256610 0.890824 -0.237136 -0.237879 -0.362968 1.00000 2.49389664e+00 -3.46594531e-01 -3.70071257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3389 -0.8810 -0.9406 6.4685 -33.3392 -35.5585 -45.4249 -8.3795 4.4777 -4.6163 4.7683 2.5490 -7.3173 -8.3795 4.4777 -4.6163 9.8976 23.0213 -10.3246 10.2872 -22.5417 10.2875 -10.3334 3.1961 -0.0963 -8.7800 -481.5717 -430.2534 -155.0661 -157.2468 45.3269 -72.2550 23.8668 10.2268 31.2197 -136.2477 -125.4912 -98.1792 -12.7787 13.5989 -28.8038 0 -585.663929 8.919E-9 2.236E-5 3.5451462,1.895123,-5.4402693,-6.2299401,3.3290774,-3.4321332 C01 [X(C4H7F3N1O1)] 2.1663416 0.0315993 -0.5517546 -0.000056199 0.000030130 -0.000050292 0.000036996 -0.000007025 0.000020944 -0.000024791 -0.000012084 0.000003647 0.000006535 0.000034723 0.000006925 -0.000005782 -0.000004612 -0.000002754 0.000031091 -0.000010676 0.000005500 -0.000003963 0.000001163 0.000008509 -0.000004520 0.000003370 -0.000000431 -0.000005583 -0.000006742 0.000018683 0.000068439 0.000019168 0.000026784 0.000003916 -0.000005069 -0.000014325 0.000006032 0.000000975 -0.000009422 -0.000020343 0.000006566 -0.000010351 0.000014800 0.000008981 0.000016556 -0.000010496 -0.000050217 -0.000021298 -0.000036132 -0.000008650 0.000001324 135.0441096 AuxInfo=1/0/N:1;6;10;13;14;15;16;2;3;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:1.0471,.7405,-.3178;2.1329,.3503,.2287;2.2056,-1.1975,.1999;3.0866,-1.3948,.5664;1.4926,-1.5721,.7747;.9019,2.2311,-.3421;.8164,2.5574,-1.3833;-.0222,2.5011,.1784;1.7497,2.7286,.1288;-.0439,-.129,-.8975;-.6713,.4721,-1.5585;.3751,-.9551,-1.4784;-.9509,-.7068,.1838;-1.9014,-1.4603,-.3346;-1.4913,.2391,.9443;-.2155,-1.5159,1.0382; Gaussian 09 GINC-KIMIK2142 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 0 135.0441096 AuxInfo=1/0/N:1;6;10;13;14;15;16;2;3;4;5;7;8;9;11;12/rA:16nC0N0O0H0H0C0H0H0H0C0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;/rC:1.0471,.7405,-.3178;2.1329,.3503,.2287;2.2056,-1.1975,.1999;3.0866,-1.3948,.5664;1.4926,-1.5721,.7747;.9019,2.2311,-.3421;.8164,2.5574,-1.3833;-.0222,2.5011,.1784;1.7497,2.7286,.1288;-.0439,-.129,-.8975;-.6713,.4721,-1.5585;.3751,-.9551,-1.4784;-.9509,-.7068,.1838;-1.9014,-1.4603,-.3346;-1.4913,.2391,.9443;-.2155,-1.5159,1.0382; 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 12 1 1 12 19 19 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 -3.6000000 -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-26313.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 6 6 6 10 10 10 13 13 13 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 1.2767 1.4978 1.5107 1.5497 0.9745 0.9895 1.0945 1.0944 1.0899 1.0917 1.0934 1.5251 1.319 1.3285 1.3877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 113.1729 127.0486 119.7765 109.7064 103.7513 109.4805 110.8744 108.6387 108.6404 111.8318 108.2319 109.6152 109.8027 109.2924 111.2228 112.0546 108.3357 107.2219 108.5671 111.4886 112.2112 110.0127 109.7916 106.9072 106.1582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 10 10 10 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 13 13 13 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 16 14 15 16 14 15 16 -179.5192 1.0025 120.2692 -122.1995 -0.8472 -60.2105 57.3209 178.6731 -162.1879 -42.6182 79.109 18.3646 137.9344 -100.3384 175.5836 -66.013 117.4368 179.8008 56.1722 -61.7734 59.8811 -63.7475 178.307 -56.9621 179.4092 61.4637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00321 0.00333 0.00845 0.01107 0.02233 0.03292 0.04360 0.04778 0.05350 0.05669 0.07654 0.08104 0.09321 0.10071 0.10987 0.11786 0.12779 0.13267 0.13530 0.14578 0.15292 0.19352 0.19910 0.23180 0.23339 0.24496 0.27575 0.31915 0.32310 0.34742 0.34978 0.35097 0.35302 0.35830 0.35911 0.41444 0.41599 0.46776 0.51131 0.54742 0.65199 0.94314 Angle between quadratic step and forces= 54.99 degrees. 1 2 0.00040050 0.00000008 0.00000007 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 A25 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 2.41262 2.83052 2.85484 2.92854 1.84146 1.86985 2.06834 2.06821 2.05955 2.06306 2.06614 2.88203 2.49261 2.51057 2.62230 1.97524 2.21742 2.09049 1.91474 1.81080 1.91079 1.93512 1.89610 1.89613 1.95183 1.88900 1.91315 1.91642 1.90751 1.94120 1.95572 1.89081 1.87137 1.89485 1.94584 1.95845 1.92008 1.91622 1.86588 1.85281 -3.13320 0.01750 2.09909 -2.13278 -0.01479 -1.05087 1.00044 3.11843 -2.83071 -0.74383 1.38071 0.32052 2.40741 -1.75124 3.06451 -1.15214 2.04966 3.13812 0.98039 -1.07815 1.04512 -1.11260 3.11204 -0.99418 3.13128 1.07274 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00004 -0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00006 -0.00008 -0.00014 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00014 -0.00003 -0.00010 0.00000 -0.00016 -0.00020 0.00036 0.00002 -0.00039 0.00014 0.00010 0.00008 0.00006 -0.00011 -0.00007 0.00010 -0.00005 0.00006 -0.00007 0.00034 -0.00017 -0.00010 -0.00009 -0.00003 0.00012 0.00009 -0.00008 -0.00008 -0.00002 0.00000 -0.00005 0.00004 0.00003 -0.00006 0.00009 0.00008 -0.00002 0.00008 -0.00013 -0.00006 0.00002 -0.00019 -0.00011 -0.00001 -0.00003 0.00000 0.00034 0.00038 0.00027 0.00013 0.00016 0.00006 0.00042 0.00046 0.00035 0.00006 -0.00008 -0.00014 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00014 -0.00003 -0.00010 0.00000 -0.00016 -0.00020 0.00036 0.00002 -0.00039 0.00014 0.00010 0.00008 0.00006 -0.00011 -0.00007 0.00010 -0.00005 0.00006 -0.00007 0.00034 -0.00017 -0.00010 -0.00009 -0.00003 0.00012 0.00009 -0.00008 -0.00008 -0.00002 0.00000 -0.00005 0.00004 0.00003 -0.00006 0.00009 0.00008 -0.00002 0.00008 -0.00013 -0.00006 0.00002 -0.00019 -0.00011 -0.00001 -0.00003 0.00000 0.00034 0.00038 0.00027 0.00013 0.00016 0.00006 0.00042 0.00046 0.00035 2.41268 2.83044 2.85470 2.92848 1.84146 1.86986 2.06833 2.06822 2.05955 2.06308 2.06616 2.88217 2.49258 2.51047 2.62230 1.97508 2.21722 2.09085 1.91476 1.81042 1.91093 1.93523 1.89618 1.89619 1.95172 1.88893 1.91325 1.91637 1.90757 1.94114 1.95606 1.89065 1.87128 1.89476 1.94581 1.95858 1.92017 1.91614 1.86580 1.85279 -3.13320 0.01745 2.09914 -2.13275 -0.01485 -1.05078 1.00051 3.11842 -2.83064 -0.74396 1.38066 0.32054 2.40722 -1.75135 3.06450 -1.15217 2.04965 3.13846 0.98077 -1.07788 1.04525 -1.11244 3.11210 -0.99376 3.13174 1.07309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000021 0.001434 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.299450e-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 6 6 6 10 10 10 13 13 13 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 1.2767 1.4978 1.5107 1.5497 0.9745 0.9895 1.0945 1.0944 1.0899 1.0917 1.0934 1.5251 1.319 1.3285 1.3877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 113.1729 127.0486 119.7765 109.7064 103.7513 109.4805 110.8744 108.6387 108.6404 111.8318 108.2319 109.6152 109.8027 109.2924 111.2228 112.0546 108.3357 107.2219 108.5671 111.4886 112.2112 110.0127 109.7916 106.9072 106.1582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 10 10 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 13 13 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 16 14 15 16 14 15 -179.5192 1.0025 120.2692 -122.1995 -0.8472 -60.2105 57.3209 178.6731 -162.1879 -42.6182 79.109 18.3646 137.9344 -100.3384 175.5836 -66.013 117.4368 179.8008 56.1722 -61.7734 59.8811 -63.7475 178.307 -56.9621 179.4092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0085215565 0.000000 1.276703 0.000000 2.316444 1.549716 0.000000 3.082439 2.017210 0.974460 0.000000 2.596196 2.098436 0.989480 1.617336 0.000000 1.497849 2.319166 3.707873 4.329636 4.007532 0.000000 2.118831 3.033655 4.305249 4.957350 4.708155 1.094520 0.000000 2.118799 3.045154 4.317744 4.999396 4.386466 1.094449 1.773513 0.000000 2.155349 2.411047 3.953064 4.356783 4.356481 1.089867 1.785129 1.787128 0.000000 1.510717 2.497265 2.721368 3.680411 2.690635 2.602564 2.862318 2.841755 3.526466 0.000000 2.136338 3.327486 3.762386 4.703454 3.782174 2.654960 2.567547 2.748597 3.714769 1.091724 0.000000 2.161838 2.776331 2.495189 3.424457 2.589603 3.423568 3.541371 3.853337 4.247579 1.093353 1.771520 0.000000 2.517632 3.260253 3.194458 4.113617 2.658713 3.512989 4.029196 3.339639 4.370148 1.525105 2.122198 2.140856 0.000000 3.679304 4.457658 4.149938 5.069190 3.572443 4.635207 4.962661 4.414399 5.575980 2.353636 2.597170 2.597363 1.319032 0.000000 2.878834 3.695781 4.035420 4.875454 3.494674 3.369025 4.014680 2.803818 4.167297 2.371250 2.643981 3.283179 1.328539 2.166004 0.000000 2.919671 3.106865 2.581788 3.337847 1.729188 4.146582 4.849798 4.112572 4.764949 2.387485 3.301965 2.645167 1.387661 2.174874 2.171799 0.000000 2.2581998 1.3015581 0.9962252 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= 3.53D-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= 206 206 206 206 206 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -585.663929037870 -585.663929038 1 5.809781210871e+02 -2.408459203956e+03 7.202545543512e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=459190728. IVT= 149598 IEndB= 149598 NGot= 2952790016 MDV= 2498034057 LenX= 2498034057 LenY= 2497991180 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=459046595. 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= 1.20D-14 1.96D-09 XBig12= 2.35D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.20D-14 1.96D-09 XBig12= 3.04D+00 4.01D-01. 48 vectors produced by pass 2 Test12= 1.20D-14 1.96D-09 XBig12= 6.90D-02 5.33D-02. 48 vectors produced by pass 3 Test12= 1.20D-14 1.96D-09 XBig12= 4.60D-04 4.28D-03. 48 vectors produced by pass 4 Test12= 1.20D-14 1.96D-09 XBig12= 2.76D-06 1.87D-04. 48 vectors produced by pass 5 Test12= 1.20D-14 1.96D-09 XBig12= 1.47D-08 1.34D-05. 42 vectors produced by pass 6 Test12= 1.20D-14 1.96D-09 XBig12= 6.98D-11 1.13D-06. 4 vectors produced by pass 7 Test12= 1.20D-14 1.96D-09 XBig12= 3.33D-13 6.63D-08. 4 vectors produced by pass 8 Test12= 1.20D-14 1.96D-09 XBig12= 4.47D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 338 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.503 -3.619 65.901 5.118 -3.761 47.813 67.799 -6.393 69.296 6.789 -2.977 54.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.500S Sat Dec 7 08:24:27 2024 -10.74645 -10.59257 -10.53563 -10.48911 -1.60767 -1.51966 -1.51745 -1.47203 -1.24839 -1.09985 -1.02928 -0.97595 -0.94354 -0.88652 -0.87837 -0.87087 -0.85623 -0.78961 -0.78700 -0.75001 -0.74543 -0.72971 -0.71606 -0.70127 -0.69789 -0.68142 -0.67614 -0.66568 -0.65129 -0.62586 -0.60643 -0.16120 -0.15617 -0.08973 -0.05776 -0.03703 -0.03443 -0.02744 -0.02078 -0.01157 -0.00722 0.00903 0.01150 0.02737 0.03229 0.03800 0.04297 0.04643 0.05498 0.06842 0.07481 0.07703 0.09342 0.09905 0.10117 0.11604 0.12557 0.12882 0.13566 0.14553 0.14633 0.16589 0.17645 0.17980 0.18855 0.22341 0.23596 0.24296 0.24846 0.26253 0.27129 0.28729 0.29506 0.30027 0.31013 0.31617 0.32318 0.33326 0.34361 0.35986 0.36285 0.37909 0.40647 0.53798 0.57576 0.58617 0.59017 0.60478 0.62075 0.64667 0.67085 0.70359 0.73877 0.75799 0.79969 0.80904 0.83389 0.85959 0.88225 0.89162 0.93058 0.95083 0.98271 0.98647 1.01103 1.02978 1.04537 1.07769 1.10126 1.11896 1.21074 1.21435 1.21812 1.25787 1.28518 1.33637 1.35659 1.42234 1.45963 1.47311 1.50017 1.51059 1.52299 1.54270 1.56385 1.56550 1.58146 1.59369 1.60053 1.61723 1.62433 1.65379 1.68785 1.70214 1.73402 1.74460 1.75854 1.75976 1.78645 1.81222 1.81930 1.87119 1.90711 1.92622 1.93811 1.95277 1.96507 1.96707 1.97641 1.99217 2.01786 2.05621 2.06711 2.08677 2.12392 2.13845 2.18301 2.20123 2.23737 2.25652 2.26137 2.30071 2.32410 2.36440 2.38919 2.41068 2.42995 2.50153 2.51865 2.56839 2.60853 2.63350 2.64436 2.70098 2.73189 2.76228 2.78677 2.81384 2.84370 2.90815 2.94639 2.99798 3.09774 3.14194 3.15462 3.20949 3.27955 3.29324 3.34933 3.39013 3.42874 3.44986 4.02406 4.17124 4.34908 4.38736 4.53301 4.65686 5.66654 5.81284 6.43562 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 C H H C F F F 0.130038 -0.078946 -0.319271 0.479166 0.471186 -0.524893 0.231001 0.235053 0.231692 -0.420885 0.256406 0.256610 0.890824 -0.237136 -0.237879 -0.362968 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 10 13 14 15 16 C N O C C C F F F 0.130038 -0.078946 0.631082 0.172853 0.092131 0.890824 -0.237136 -0.237879 -0.362968 1.00000 2.49389659e+00 -3.46594685e-01 -3.70071542e-01 6.25027731e+01 -3.61919547e+00 6.59013792e+01 5.11811248e+00 -3.76069543e+00 4.78125190e+01 -11.9034 -6.6694 -0.0009 0.0009 0.0012 10.1666 56.1630 114.0361 194.8266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.1012 114.0213 194.8110 210.6819 245.5671 291.5024 305.9758 365.4810 395.0254 407.1855 490.7262 510.4932 527.7155 540.5061 685.6817 708.4837 822.4430 863.8355 921.6378 944.0578 1020.1627 1047.6514 1100.1881 1129.2707 1215.0531 1250.5112 1300.9058 1334.7698 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