Gaussian 09 GINC-KIMIK2070 CBGUSER 000068143 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 185.0796095999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18FFFOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s1s2s3s12;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8924.inp" -scrdir="/scratch/" chk=000068143.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 6 12 12 7 8 9 14 10 15 11 16 11 17 18 13 1.3567 1.3569 1.3569 1.361 1.4039 1.2237 1.3948 1.3948 1.3949 1.0867 1.3949 1.0867 1.3948 1.0862 1.3949 1.0861 1.0861 1.4952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 4 4 5 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 8 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 5 13 13 2 3 12 3 12 12 114.1044 120.0042 119.999 119.9967 120.0081 120.3778 119.6141 120.0034 120.3836 119.613 119.9915 120.0053 120.0032 119.9944 120.0064 119.9992 120.0059 119.9933 120.0008 125.7603 110.0513 124.1882 106.8867 106.8791 112.0858 106.9157 111.8339 111.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 4 4 8 8 4 4 7 7 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 4 4 4 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 8 5 13 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 1 2 3 1 2 3 90.0035 -89.9492 -0.1594 179.9993 -179.948 0.0711 0.0046 -179.9762 179.9584 -0.0747 0.0057 179.9726 -0.0139 -179.9955 179.9671 -0.0146 -0.0068 179.9925 -179.974 0.0253 0.0127 -179.9967 179.9944 -0.015 -0.0024 -179.993 179.9983 0.0077 -0.0017 -120.0204 120.0532 -179.8461 60.1353 -59.7911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20791 LenC2= 3584 LenP2D= 12615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.78D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01054 0.01640 0.02150 0.02156 0.02157 0.02157 0.02157 0.02157 0.02164 0.02207 0.02224 0.02416 0.10450 0.11528 0.15482 0.15986 0.16000 0.16000 0.16000 0.16550 0.21909 0.22000 0.23093 0.24581 0.24950 0.25000 0.25010 0.25146 0.27619 0.32437 0.34293 0.35199 0.35248 0.35264 0.35301 0.35447 0.42317 0.42612 0.45114 0.46484 0.46493 0.46673 0.48602 0.51993 0.53581 0.55044 0.94476 RFO step: Lambda=-2.35679004D-06. 1 2 3 0.00241819 0.00000398 0.00000000 0.00000184 0.00000025 0.00000025 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 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 2.64467 2.66515 2.66504 2.73885 2.61268 2.33860 2.65628 2.65629 2.67095 2.06773 2.67095 2.06774 2.67295 2.06902 2.67296 2.06902 2.06901 2.93839 2.06727 2.06777 2.06787 2.14567 2.06223 2.10019 2.12075 2.06223 2.10019 2.12075 2.09984 2.08528 2.09807 2.09984 2.08527 2.09807 2.09655 2.09332 2.09332 2.23348 1.91088 2.13882 1.87660 1.87661 2.00454 1.87676 1.91242 1.91248 1.60344 -1.60191 0.00016 3.14126 3.07795 -0.05845 0.00313 -3.13327 -3.07795 0.05848 -0.00314 3.13330 -0.00046 3.14121 3.13588 -0.00564 0.00047 -3.14120 -3.13590 0.00561 -0.00207 -3.14141 3.13945 0.00011 0.00206 3.14140 -3.13945 -0.00011 0.00245 -2.11148 2.11643 -3.13961 1.02965 -1.02563 -0.00040 -0.00046 -0.00046 0.00046 0.00025 0.00040 -0.00003 -0.00003 0.00005 0.00001 0.00005 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00025 -0.00026 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00007 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00016 0.00026 -0.00010 0.00011 0.00011 -0.00020 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00073 -0.00029 -0.00029 0.00162 -0.00083 0.00014 -0.00032 -0.00033 0.00003 -0.00016 0.00003 -0.00016 -0.00016 -0.00010 -0.00016 -0.00010 -0.00007 -0.00043 -0.00079 -0.00030 -0.00030 0.00063 -0.00034 0.00034 0.00000 -0.00034 0.00034 0.00000 -0.00012 0.00022 -0.00010 -0.00012 0.00022 -0.00010 0.00029 -0.00014 -0.00014 0.00015 0.00073 -0.00088 0.00009 0.00009 -0.00012 -0.00026 0.00009 0.00009 -0.00027 0.00034 0.00002 -0.00007 0.00017 0.00075 -0.00043 0.00014 -0.00018 -0.00074 0.00043 -0.00014 0.00072 0.00025 0.00014 -0.00033 -0.00071 -0.00025 -0.00014 0.00032 -0.00102 -0.00030 -0.00055 0.00017 0.00102 0.00030 0.00056 -0.00017 0.00011 0.00001 0.00022 0.00002 -0.00008 0.00013 -0.00043 -0.00079 -0.00079 0.00011 0.00100 0.00042 0.00005 0.00005 0.00010 0.00013 0.00010 0.00013 0.00017 0.00001 0.00017 0.00001 0.00012 -0.00061 -0.00087 0.00017 0.00016 -0.00031 0.00024 0.00017 -0.00040 0.00024 0.00017 -0.00041 -0.00004 0.00007 -0.00004 -0.00004 0.00007 -0.00004 -0.00010 0.00005 0.00005 -0.00067 0.00063 0.00004 0.00034 0.00034 -0.00087 0.00037 -0.00007 -0.00002 -0.00002 0.00036 -0.00066 0.00077 0.00150 0.00070 0.00108 0.00028 -0.00148 -0.00070 -0.00107 -0.00028 -0.00156 -0.00057 -0.00075 0.00024 0.00153 0.00056 0.00073 -0.00023 0.00207 0.00008 0.00107 -0.00092 -0.00205 -0.00006 -0.00109 0.00091 -0.00038 -0.00017 -0.00056 0.00096 0.00117 0.00078 -0.00117 -0.00109 -0.00108 0.00174 0.00017 0.00057 -0.00027 -0.00027 0.00013 -0.00003 0.00013 -0.00003 0.00001 -0.00009 0.00001 -0.00009 0.00005 -0.00104 -0.00166 -0.00013 -0.00013 0.00032 -0.00010 0.00050 -0.00040 -0.00010 0.00051 -0.00041 -0.00016 0.00029 -0.00013 -0.00016 0.00029 -0.00013 0.00019 -0.00009 -0.00009 -0.00052 0.00136 -0.00084 0.00043 0.00043 -0.00098 0.00011 0.00002 0.00007 -0.00029 0.00070 -0.00064 0.00070 0.00167 0.00145 0.00065 0.00043 -0.00166 -0.00145 -0.00064 -0.00042 -0.00084 -0.00032 -0.00061 -0.00009 0.00081 0.00031 0.00060 0.00009 0.00105 -0.00023 0.00052 -0.00075 -0.00103 0.00024 -0.00053 0.00074 -0.00027 -0.00016 -0.00034 0.00098 0.00109 0.00091 2.64350 2.66406 2.66396 2.74059 2.61285 2.33917 2.65601 2.65602 2.67108 2.06770 2.67108 2.06771 2.67296 2.06893 2.67297 2.06893 2.06906 2.93736 2.06561 2.06764 2.06774 2.14600 2.06214 2.10069 2.12035 2.06213 2.10070 2.12034 2.09968 2.08557 2.09794 2.09968 2.08556 2.09794 2.09674 2.09322 2.09322 2.23296 1.91224 2.13798 1.87703 1.87704 2.00356 1.87686 1.91244 1.91254 1.60314 -1.60121 -0.00048 -3.14123 3.07962 -0.05701 0.00378 -3.13284 -3.07961 0.05704 -0.00377 3.13287 -0.00130 3.14089 3.13527 -0.00573 0.00129 -3.14089 -3.13530 0.00571 -0.00102 3.14155 3.13997 -0.00064 0.00103 -3.14154 -3.13998 0.00064 0.00218 -2.11164 2.11609 -3.13863 1.03074 -1.02472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000463 0.000130 0.007543 0.002418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.299880e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 6 12 12 7 8 9 14 10 15 11 16 11 17 18 13 1.3995 1.4103 1.4103 1.4493 1.3826 1.2375 1.4056 1.4056 1.4134 1.0942 1.4134 1.0942 1.4145 1.0949 1.4145 1.0949 1.0949 1.5549 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-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 = -0.0002 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 6 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 4 4 5 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 8 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 5 13 13 2 3 12 3 12 12 118.4457 118.4746 118.4802 122.9379 118.1573 120.3318 121.5102 118.1573 120.3322 121.5099 120.3118 119.4776 120.2106 120.3118 119.4774 120.2108 120.1235 119.9382 119.9382 127.9693 109.4855 122.5452 107.5212 107.5218 114.8519 107.5303 109.5738 109.5769 -DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 12 12 6 6 4 4 8 8 4 4 7 7 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 4 4 4 5 5 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 7 8 5 13 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 1 2 3 1 2 91.8701 -91.7828 0.0092 -180.0192 176.3534 -3.349 0.1794 -179.5231 -176.3535 3.3509 -0.1797 179.5247 -0.0263 179.9779 179.6725 -0.3233 0.027 -179.9775 -179.6738 0.3217 -0.1187 180.0104 179.8771 0.0062 0.1183 -180.0108 -179.8772 -0.0062 0.1402 -120.9789 121.2624 -179.8864 58.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18FFFOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s1s2s3s12;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.179725 0.000000 2.179621 2.180301 0.000000 2.487436 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0.00025 0.00437 -0.00370 -0.04134 -0.08676 -0.04590 0.14221 -0.00010 -0.01513 0.00005 0.03675 0.00829 -0.03289 0.00001 -0.00407 -0.00222 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13099 0.86123 1.03260 0.89628 1.42155 1.40878 1.10240 0.48373 0.49282 0.28846 1.13099 0.86124 1.03203 0.90119 1.33007 1.21671 1.38409 0.43545 0.36225 0.47169 1.13099 0.86124 1.03204 0.90117 1.32959 1.21689 1.38436 0.43519 0.36231 0.47183 1.13230 0.85931 0.94836 0.89557 1.03008 1.26391 1.16603 0.16777 0.46086 0.33160 1.13257 0.85905 0.98679 0.84917 1.29873 0.98542 1.08390 0.37907 0.34159 0.20857 1.17430 0.81397 0.77434 0.27313 0.76001 0.97736 0.85343 -0.06779 -0.13464 0.17824 1.17434 0.81407 0.75429 0.52072 0.92663 0.93073 0.78208 0.07601 0.14216 0.22818 1.17434 0.81407 0.75429 0.52071 0.92664 0.93074 0.78208 0.07605 0.14213 0.22815 1.17439 0.81414 0.75803 0.50687 0.91320 0.94672 0.76388 0.01381 0.08508 0.22136 1.17439 0.81414 0.75803 0.50688 0.91319 0.94671 0.76388 0.01376 0.08509 0.22148 1.17438 0.81414 0.75707 0.52171 0.94097 0.91787 0.76569 0.15189 -0.03542 0.22978 1.17450 0.81409 0.81273 0.21240 0.88364 0.76825 0.84436 0.11729 0.16099 0.08060 1.17465 0.81389 0.82912 0.22214 0.90906 0.72646 0.74068 0.10924 0.06773 0.07876 0.51560 0.23285 0.51558 0.23288 0.51869 0.24073 0.51871 0.24071 0.51920 0.23984 -3.3921 -0.0022 -0.5029 3.4292 -68.6628 -65.0875 -80.6689 -0.0024 -1.7180 -0.0215 2.8103 6.3856 -9.1959 -0.0024 -1.7180 -0.0215 -38.4933 0.0038 -4.9548 -8.7933 0.0185 9.0312 10.6665 -0.0105 -1.4870 0.0175 -2497.7622 -342.8151 -266.7585 -0.0529 -46.4665 0.0041 -0.0274 5.1020 0.0131 -471.9726 -518.3505 -110.5668 -0.0643 -3.9898 0.0006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18FFFOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s1s2s3s12;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.266293 0.000000 2.266254 2.275110 0.000000 2.604505 3.382419 3.384577 0.000000 3.638697 2.946031 2.944436 2.355487 0.000000 4.044259 4.643622 4.645692 1.449339 2.850010 0.000000 4.867627 5.668626 5.151296 2.453369 3.528441 1.405644 0.000000 4.869033 5.147604 5.669111 2.453444 3.527134 1.405647 2.469883 0.000000 6.234862 6.937955 6.525715 3.739297 4.609301 2.418393 1.413408 2.837696 0.000000 6.235951 6.522404 6.938737 3.739344 4.608303 2.418395 2.837696 1.413406 2.451451 0.000000 6.816761 7.303610 7.305638 4.238508 5.062941 2.790671 2.452849 2.452849 1.414466 1.414467 0.000000 2.491095 2.424097 2.424096 1.382571 1.237536 2.433315 3.289404 3.288787 4.564453 4.564008 5.082904 0.000000 1.399500 1.410336 1.410278 2.400735 2.453508 3.771643 4.600525 4.599960 5.956139 5.955704 6.528670 1.554931 0.000000 4.680338 5.672211 4.723666 2.670415 3.641678 2.174065 1.094198 3.453100 2.193536 3.931688 3.453265 3.335843 4.443961 0.000000 4.682919 4.718545 5.671429 2.670541 3.639439 2.174073 3.453103 1.094199 3.931690 2.193532 3.453265 3.334770 4.442933 4.342975 0.000000 7.001835 7.796707 7.135790 4.621499 5.380631 3.412859 2.172440 3.932576 1.094880 3.444449 2.181283 5.385635 6.730745 2.524150 5.026549 0.000000 7.003555 7.131738 7.796729 4.621565 5.379112 3.412859 3.932576 2.172437 3.444450 1.094880 2.181286 5.384966 6.730059 5.026548 2.524141 4.350676 0.000000 7.908002 8.370479 8.372493 5.333222 6.062788 3.885545 3.443243 3.443243 2.178355 2.178356 1.094874 6.156562 7.617035 4.359292 4.359290 2.511803 2.511806 0.000000 2.0718143 0.3766218 0.3662999 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20791 LenC2= 3550 LenP2D= 12434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -756.679008494760 -756.509458535568 0.169549959193 -756.828278071509 -0.318819535942 -756.623461374947 0.204816696563 -756.943984656946 -0.320523282000 -756.960571384778 -0.016586727832 -756.962198616624 -0.001627231846 -756.962302672266 -0.000104055642 -756.962325759476 -0.000023087210 -756.962329680941 -0.000003921465 -756.962277240834 0.000052440106 -756.962277335727 -0.000000094893 -756.962277405660 -0.000000069933 -756.962277456638 -0.000000050978 -756.962277487871 -0.000000031233 -756.962277488937 -0.000000001066 -756.962277489007 -0.000000000070 -756.962277489008 -0.000000000001 -756.962277489 18 7.546016450393e+02 -3.372711097730e+03 1.065729884750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33454385e+00 -8.63625263e-04 -1.97865858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.003988768 -0.000025173 -0.043353363 0.016433149 -0.037937809 0.018876825 0.016342778 0.037881681 0.018830380 0.051476725 -0.000102664 -0.003062276 -0.004379680 -0.000076714 0.020987772 -0.051193742 0.000044481 0.006911607 0.006245179 0.013023805 -0.001981484 0.006154907 -0.013074705 -0.001954721 -0.004191453 0.007163912 0.000029432 -0.004171423 -0.007123739 0.000072488 -0.013323989 -0.000022128 0.003258966 -0.017368332 0.000353707 -0.009284454 -0.005314680 -0.000093836 -0.009965762 0.004789430 0.004461321 -0.000998457 0.004779988 -0.004437578 -0.000984807 -0.002101260 0.005546804 0.000498195 -0.002111612 -0.005572361 0.000506137 -0.006054755 -0.000009002 0.001613521 0.051476725 0.015675543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.978851249228 -756.978883777451 -0.000032528223 -756.978866678883 0.000017098568 -756.978886653232 -0.000019974349 -756.978887549201 -0.000000895968 -756.978887563583 -0.000000014383 -756.978887565059 -0.000000001475 -756.978887565443 -0.000000000384 -756.978887565457 -0.000000000014 -756.978887565476 -0.000000000019 -756.978887565 10 7.536554480051e+02 -3.330445740709e+03 1.045338786204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.326938 -24.324973 -24.324967 -18.859630 -18.815576 -10.179509 -10.087108 -9.997795 -9.938677 -9.938653 -9.935711 -9.935704 -9.932339 -1.214253 -1.136972 -1.134451 -1.064744 -0.993823 -0.808704 -0.734311 -0.707910 -0.689714 -0.617258 -0.582546 -0.566732 -0.540807 -0.540568 -0.526619 -0.479321 -0.455379 -0.451178 -0.423031 -0.420736 -0.409695 -0.407837 -0.405468 -0.404463 -0.382485 -0.375967 -0.370684 -0.363371 -0.350382 -0.341300 -0.337243 -0.306506 -0.280737 -0.255221 -0.249851 -0.112773 -0.066085 -0.065043 0.005923 0.027678 0.045001 0.063577 0.064103 0.087654 0.110579 0.118506 0.126132 0.126580 0.142513 0.169407 0.198499 0.201867 0.220473 0.228899 0.238560 0.254320 0.257988 0.268497 0.294888 0.306104 0.310182 0.327924 0.331606 0.344903 0.350752 0.356666 0.357972 0.381090 0.382164 0.410991 0.413890 0.437036 0.440561 0.445404 0.458792 0.480478 0.549478 0.578562 0.588194 0.599059 0.625696 0.628715 0.660590 0.673528 0.676563 0.699932 0.731041 0.742579 0.798921 0.820616 0.827069 0.855263 0.868081 0.896704 0.898307 0.924430 0.939015 0.956490 1.016629 1.025303 1.038860 1.068030 1.087790 1.143901 1.155806 1.209083 1.218768 1.271668 1.452233 1.633215 1.697352 1.758557 1.836524 2.108983 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13104 0.86120 1.03477 0.90644 1.41836 1.40692 1.08148 0.49003 0.49576 0.30664 1.13105 0.86122 1.03369 0.91194 1.33080 1.19518 1.37790 0.44823 0.37729 0.48028 1.13105 0.86122 1.03369 0.91192 1.33024 1.19615 1.37749 0.44788 0.37783 0.48002 1.13236 0.85929 0.94922 0.90682 1.00316 1.25295 1.17463 0.18831 0.46566 0.34654 1.13260 0.85904 0.98759 0.85310 1.30250 0.99340 1.06175 0.40049 0.34992 0.20286 1.17447 0.81398 0.77495 0.32975 0.70987 0.96855 0.84771 -0.07979 -0.15605 0.19060 1.17437 0.81411 0.75454 0.53925 0.92148 0.92539 0.77439 0.07356 0.13366 0.23327 1.17437 0.81411 0.75454 0.53925 0.92150 0.92541 0.77435 0.07359 0.13367 0.23318 1.17443 0.81417 0.75825 0.52047 0.90673 0.94023 0.75356 0.00946 0.08422 0.23211 1.17443 0.81417 0.75825 0.52049 0.90672 0.94023 0.75357 0.00940 0.08419 0.23221 1.17442 0.81418 0.75705 0.53265 0.94005 0.90606 0.75589 0.14687 -0.03018 0.23490 1.17456 0.81417 0.81208 0.22548 0.85996 0.76128 0.84782 0.10556 0.16377 0.07653 1.17489 0.81384 0.82492 0.30639 0.87357 0.69574 0.71343 0.10791 0.06533 0.07586 0.51033 0.23479 0.51033 0.23480 0.51428 0.24746 0.51428 0.24746 0.51456 0.24748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O C C C C C C C C H H H H H -0.132653 -0.147571 -0.147499 -0.278936 -0.143258 0.425957 -0.344028 -0.343972 -0.193629 -0.193653 -0.231899 0.158786 0.348120 0.254879 0.254872 0.238262 0.238262 0.237959 0.00000 -1.70618716e+00 7.05132704e-05 -3.00663810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3367 0.0002 -0.7642 4.4035 -68.6642 -64.8526 -81.6931 -0.0005 -1.9124 -0.0228 3.0724 6.8840 -9.9564 -0.0005 -1.9124 -0.0228 -57.7433 0.0116 -7.7243 -12.7321 0.0150 5.2271 8.5812 -0.0093 -1.8996 0.0360 -2658.7973 -353.5365 -278.1998 -0.0541 -34.7094 0.0384 0.0492 6.5727 0.1667 -502.4121 -558.5390 -115.0823 -0.0985 -1.4537 -0.0068 0 -756.9788876 4.039E-9 1.93E-4 2.2842593,5.1180955,-7.4023548,-0.000378,-1.4217971,-0.0169831 C01 [X(C8H5F3O2)] -1.7061872 0.0000705 -0.3006638 @ -0.000142587 0.000001597 0.000396098 -0.000251904 0.000368128 -0.000117693 -0.000247912 -0.000369504 -0.000117040 0.000233945 0.000009904 -0.000284432 -0.000100504 0.000015000 0.000392393 -0.000478443 -0.000001166 0.000164599 0.000107896 -0.000124269 -0.000041361 0.000110428 0.000125098 -0.000038378 -0.000022033 0.000117330 0.000080175 -0.000022352 -0.000116474 0.000079118 -0.000008798 -0.000000699 -0.000109570 0.000466933 -0.000035514 -0.000512169 0.000484560 0.000010972 0.000125303 -0.000043550 0.000038586 -0.000018693 -0.000044290 -0.000039177 -0.000018602 -0.000010289 -0.000025309 0.000001053 -0.000010448 0.000025429 0.000001094 -0.000020654 0.000000069 0.000018102 185.0796095999999 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18FFFOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s1s2s3s12;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000068143 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5F3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 185.0796095999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18FFFOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s1s2s3s12;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9304.inp" -scrdir="/scratch/" chk=000068143-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000510 0.000193 0.016340 0.004847 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.983526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.4726124412 140 332 140 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18FFFOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s1s2s3s12;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.266293 0.000000 2.266254 2.275109 0.000000 2.604506 3.382419 3.384577 0.000000 3.638698 2.946031 2.944436 2.355488 0.000000 4.044259 4.643623 4.645691 1.449339 2.850010 0.000000 4.867627 5.668626 5.151295 2.453369 3.528441 1.405644 0.000000 4.869034 5.147605 5.669111 2.453443 3.527134 1.405647 2.469883 0.000000 6.234862 6.937955 6.525714 3.739296 4.609301 2.418393 1.413408 2.837695 0.000000 6.235951 6.522404 6.938737 3.739344 4.608303 2.418395 2.837696 1.413406 2.451451 0.000000 6.816761 7.303610 7.305638 4.238508 5.062941 2.790672 2.452849 2.452848 1.414466 1.414467 0.000000 2.491095 2.424098 2.424096 1.382571 1.237536 2.433315 3.289403 3.288788 4.564452 4.564009 5.082904 0.000000 1.399500 1.410336 1.410277 2.400736 2.453508 3.771644 4.600525 4.599961 5.956139 5.955704 6.528670 1.554931 0.000000 4.680339 5.672211 4.723666 2.670416 3.641679 2.174065 1.094198 3.453100 2.193535 3.931689 3.453266 3.335843 4.443962 0.000000 4.682919 4.718546 5.671429 2.670541 3.639439 2.174072 3.453103 1.094199 3.931690 2.193532 3.453264 3.334770 4.442933 4.342975 0.000000 7.001836 7.796707 7.135790 4.621498 5.380630 3.412859 2.172440 3.932575 1.094880 3.444449 2.181283 5.385635 6.730745 2.524150 5.026549 0.000000 7.003556 7.131739 7.796729 4.621565 5.379112 3.412859 3.932576 2.172437 3.444450 1.094880 2.181285 5.384966 6.730059 5.026548 2.524141 4.350676 0.000000 7.908002 8.370479 8.372493 5.333222 6.062788 3.885545 3.443244 3.443242 2.178355 2.178355 1.094873 6.156562 7.617034 4.359293 4.359289 2.511803 2.511805 0.000000 C8H5F3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18FFFOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s1s2s3s12;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.0718143 0.3766218 0.3662999 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20791 LenC2= 3550 LenP2D= 12434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -756.689684184370 -756.428682017311 0.261002167059 -756.859443948595 -0.430761931284 -756.793473133238 0.065970815357 -756.951920686632 -0.158447553394 -756.977884434933 -0.025963748301 -756.978780304460 -0.000895869527 -756.978940101255 -0.000159796795 -756.978956867137 -0.000016765882 -756.978959013979 -0.000002146842 -756.978890869612 0.000068144367 -756.978891034706 -0.000000165094 -756.978891057567 -0.000000022861 -756.978891131807 -0.000000074240 -756.978891147489 -0.000000015682 -756.978891148441 -0.000000000952 -756.978891148512 -0.000000000072 -756.978891148528 -0.000000000016 -756.978891149 18 7.536554260801e+02 -3.330445702971e+03 1.045338773302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120536. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 1.82D+02 8.16D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 8.74D+01 2.68D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 2.90D-01 1.18D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 3.40D-04 5.80D-03. 47 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 1.17D-07 5.70D-05. 12 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 1.75D-11 5.77D-07. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 4.53D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.881 -0.002 88.182 1.328 -0.014 57.001 196.734 0.002 178.780 8.191 -0.002 119.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500S Thu Jun 1 15:57:18 2017 -24.32694 -24.32497 -24.32497 -18.85963 -18.81557 -10.17951 -10.08711 -9.99780 -9.93868 -9.93865 -9.93571 -9.93570 -9.93234 -1.21425 -1.13697 -1.13445 -1.06474 -0.99382 -0.80871 -0.73431 -0.70791 -0.68971 -0.61726 -0.58255 -0.56673 -0.54081 -0.54057 -0.52662 -0.47932 -0.45538 -0.45118 -0.42303 -0.42074 -0.40969 -0.40784 -0.40547 -0.40446 -0.38249 -0.37597 -0.37068 -0.36337 -0.35038 -0.34130 -0.33724 -0.30651 -0.28074 -0.25522 -0.24985 -0.11277 -0.06609 -0.06504 0.00592 0.02768 0.04500 0.06358 0.06410 0.08765 0.11058 0.11850 0.12613 0.12658 0.14251 0.16940 0.19850 0.20187 0.22047 0.22889 0.23856 0.25432 0.25799 0.26850 0.29488 0.30610 0.31018 0.32792 0.33161 0.34490 0.35074 0.35666 0.35797 0.38109 0.38216 0.41098 0.41389 0.43703 0.44056 0.44540 0.45879 0.48047 0.54947 0.57856 0.58819 0.59906 0.62569 0.62871 0.66059 0.67354 0.67656 0.69993 0.73104 0.74258 0.79892 0.82062 0.82707 0.85526 0.86808 0.89670 0.89831 0.92443 0.93901 0.95649 1.01662 1.02530 1.03886 1.06803 1.08779 1.14390 1.15581 1.20908 1.21877 1.27167 1.45223 1.63322 1.69735 1.75856 1.83653 2.10899 22.18358 22.27263 22.39343 22.48524 22.52889 22.60057 22.63104 22.73862 41.47849 41.49366 52.87628 52.90435 53.01772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O C C C C C C C C H H H H H -0.132650 -0.147571 -0.147499 -0.278915 -0.143252 0.425883 -0.344007 -0.343944 -0.193626 -0.193650 -0.231895 0.158776 0.348113 0.254880 0.254872 0.238262 0.238263 0.237959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F O O C C C C C C C C -0.132650 -0.147571 -0.147499 -0.278915 -0.143252 0.425883 -0.089128 -0.089072 0.044636 0.044613 0.006064 0.158776 0.348113 0.00000 1.70231656e+00 -7.82655822e-04 -3.22009096e-01 1.19881332e+02 -1.91120563e-03 8.81818571e+01 1.32842347e+00 -1.39446122e-02 5.70014663e+01 -46.1626 -18.6343 -12.2043 -5.1912 -4.4364 -0.0012 -0.0011 -0.0010 49.4409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.9920 -18.5693 49.2133 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