Gaussian 09 GINC-KIMIK2080 CBGUSER 000280993 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.08790639999995 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,5,3,4/E:(2,3)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:20FFOO1NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s5;;s1s6;s2s6;s7s8;s7s9;s5;s3s4s7;s10;s11;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21044.inp" -scrdir="/scratch/" chk=000280993.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000280993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1 1 0 0 2 0 0 0 0 0 0 0 0 1 1 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 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 R19 R20 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 11 12 12 12 8 9 13 20 13 6 12 16 8 9 10 11 13 10 11 14 15 17 18 19 1.3381 1.336 1.3819 0.9951 1.2108 1.3903 1.4779 1.0199 1.4308 1.4239 1.4047 1.4039 1.4717 1.3867 1.3907 1.0967 1.0973 1.1036 1.1035 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 13 6 6 12 5 5 8 10 10 11 1 1 6 2 2 6 7 7 8 7 7 9 5 5 5 17 17 18 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 20 12 16 16 8 9 9 11 13 13 6 10 10 6 11 11 8 14 14 9 15 15 17 18 19 18 19 19 4 7 7 111.9506 122.4998 116.7912 113.4064 120.0153 125.7224 114.0407 120.0693 121.4793 118.4513 118.614 117.3319 124.0541 120.1931 116.3236 123.483 118.884 119.8571 121.2583 119.4569 119.6784 120.8647 113.531 109.3972 110.2827 107.953 108.5268 106.9139 118.9483 111.5817 129.47 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 20 20 12 12 16 16 6 6 6 16 16 16 5 5 9 9 5 5 8 8 11 11 13 13 10 10 13 13 10 10 11 11 1 1 6 6 2 2 6 6 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 6 6 6 6 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 4 7 8 9 8 9 17 18 19 17 18 19 1 10 1 10 2 11 2 11 8 14 8 14 9 15 9 15 3 4 3 4 7 14 7 14 7 15 7 15 -0.1515 179.9064 163.4322 -22.312 15.2926 -170.4516 -48.2452 -168.8923 73.7878 100.8616 -19.7855 -137.1054 -6.4547 173.5983 178.6499 -1.2971 6.3647 -173.4355 -179.0806 1.1192 0.075 -179.659 179.9473 0.2132 -0.2353 179.7882 179.8887 -0.0878 0.1527 -179.7817 -179.973 0.0925 -179.1998 0.5304 0.7478 -179.522 179.7802 -0.2436 -0.4125 179.5637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3921 LenP2D= 13793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.58D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00345 0.01138 0.01585 0.01735 0.01830 0.01871 0.01930 0.01994 0.02012 0.02082 0.02118 0.02145 0.02161 0.06069 0.07060 0.07424 0.15895 0.15935 0.16000 0.16019 0.16053 0.16160 0.16547 0.19420 0.22590 0.23559 0.23764 0.24995 0.25014 0.25044 0.25745 0.27759 0.31951 0.32966 0.33310 0.33509 0.33987 0.34086 0.35041 0.36278 0.39359 0.41253 0.42882 0.44149 0.44601 0.45861 0.47395 0.48400 0.48780 0.50043 0.52485 0.58021 1.01762 RFO step: Lambda=-7.62488245D-08. 1 2 0.00086242 0.00000091 0.00000119 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.68220 2.67426 2.66215 1.87867 2.37609 2.60461 2.77798 1.92816 2.70578 2.69925 2.68817 2.68287 2.78782 2.62231 2.63369 2.06351 2.06723 2.08676 2.08299 2.08581 1.89150 2.21749 2.00756 2.05811 2.08265 2.21561 1.98492 2.08271 2.13359 2.06689 2.00761 2.09142 2.18416 2.06565 2.06164 2.15590 2.06665 2.10793 2.10860 2.09203 2.09156 2.09959 1.95223 1.88571 1.95117 1.89350 1.88603 1.89368 2.11929 1.96266 2.20124 0.00010 -3.14146 3.13529 -0.00662 0.00156 -3.14035 -1.07227 3.12802 1.04553 2.06127 -0.02163 -2.10412 -0.00047 -3.14156 3.14140 0.00031 -0.00034 3.14137 3.14095 -0.00053 -0.00022 -3.14142 3.14110 -0.00010 0.00001 3.14148 -3.14132 0.00015 0.00017 -3.14139 3.14149 -0.00006 -3.14102 0.00018 0.00004 3.14125 -3.14109 0.00063 0.00039 -3.14108 0.00007 0.00003 -0.00007 -0.00002 -0.00016 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00014 -0.00014 -0.00002 -0.00015 -0.00016 -0.00002 0.00000 -0.00003 -0.00003 0.00007 -0.00001 -0.00001 -0.00007 -0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00005 0.00019 0.00004 0.00008 -0.00013 0.00008 0.00019 -0.00026 -0.00009 0.00001 0.00007 -0.00004 -0.00017 0.00021 -0.00004 -0.00016 0.00019 -0.00004 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00006 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00013 -0.00038 -0.00052 0.00001 -0.00013 0.00198 0.00204 0.00201 0.00159 0.00164 0.00161 -0.00033 -0.00029 -0.00021 -0.00016 0.00023 0.00034 0.00010 0.00021 0.00007 0.00006 0.00004 0.00003 -0.00003 -0.00008 0.00000 -0.00004 0.00011 0.00027 0.00007 0.00024 0.00008 0.00009 0.00003 0.00004 -0.00001 0.00003 -0.00012 -0.00007 0.00003 0.00000 -0.00005 -0.00003 -0.00005 0.00004 0.00006 0.00002 0.00005 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00004 -0.00004 0.00001 0.00003 0.00005 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00007 0.00001 0.00005 0.00003 0.00000 -0.00003 -0.00006 0.00016 -0.00014 -0.00002 0.00003 -0.00004 0.00031 0.00020 0.00038 0.00027 0.00069 0.00065 0.00067 0.00061 0.00058 0.00060 0.00040 -0.00013 0.00049 -0.00004 0.00025 0.00000 0.00015 -0.00009 -0.00005 -0.00015 0.00006 -0.00004 -0.00008 0.00003 -0.00018 -0.00008 0.00000 -0.00008 0.00011 0.00003 -0.00044 -0.00034 0.00011 0.00021 -0.00009 -0.00019 0.00015 0.00005 0.00025 0.00014 -0.00019 -0.00005 -0.00020 -0.00011 0.00004 0.00002 0.00002 -0.00003 0.00004 -0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00007 0.00015 0.00000 0.00009 -0.00010 0.00013 0.00016 -0.00029 -0.00008 0.00002 0.00006 -0.00005 -0.00018 0.00023 -0.00004 -0.00015 0.00019 -0.00005 0.00001 0.00004 0.00000 0.00008 -0.00008 0.00001 0.00006 0.00007 -0.00006 -0.00003 -0.00006 0.00014 -0.00014 0.00000 0.00001 0.00009 -0.00007 -0.00031 0.00039 0.00014 0.00266 0.00269 0.00268 0.00220 0.00222 0.00222 0.00007 -0.00042 0.00028 -0.00020 0.00048 0.00034 0.00025 0.00011 0.00002 -0.00009 0.00009 -0.00002 -0.00011 -0.00005 -0.00017 -0.00012 0.00011 0.00019 0.00018 0.00027 -0.00036 -0.00025 0.00014 0.00025 -0.00010 -0.00016 0.00003 -0.00002 2.68245 2.67441 2.66196 1.87862 2.37589 2.60450 2.77802 1.92818 2.70579 2.69922 2.68820 2.68283 2.78784 2.62225 2.63368 2.06351 2.06723 2.08670 2.08299 2.08588 1.89165 2.21749 2.00765 2.05802 2.08278 2.21577 1.98463 2.08263 2.13360 2.06695 2.00755 2.09124 2.18439 2.06561 2.06149 2.15608 2.06661 2.10794 2.10863 2.09203 2.09165 2.09951 1.95224 1.88577 1.95123 1.89344 1.88600 1.89362 2.11943 1.96252 2.20124 0.00011 -3.14137 3.13523 -0.00693 0.00194 -3.14021 -1.06960 3.13071 1.04821 2.06347 -0.01941 -2.10190 -0.00040 3.14121 -3.14150 0.00011 0.00014 -3.14147 3.14120 -0.00042 -0.00020 -3.14151 3.14119 -0.00012 -0.00009 3.14143 -3.14149 0.00003 0.00028 -3.14119 -3.14151 0.00020 -3.14139 -0.00007 0.00019 3.14150 -3.14119 0.00047 0.00042 -3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000024 0.003918 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.415056e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 11 12 12 12 8 9 13 20 13 6 12 16 8 9 10 11 13 10 11 14 15 17 18 19 1.4194 1.4152 1.4087 0.9942 1.2574 1.3783 1.47 1.0203 1.4318 1.4284 1.4225 1.4197 1.4753 1.3877 1.3937 1.092 1.0939 1.1043 1.1023 1.1038 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 13 6 6 12 5 5 8 10 10 11 1 1 6 2 2 6 7 7 8 7 7 9 5 5 5 17 17 18 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 20 12 16 16 8 9 9 11 13 13 6 10 10 6 11 11 8 14 14 9 15 15 17 18 19 18 19 19 4 7 7 108.3752 127.0526 115.0248 117.9212 119.3271 126.9452 113.7277 119.3304 122.2455 118.4242 115.0274 119.8295 125.1431 118.3529 118.1234 123.5237 118.4106 120.7756 120.8139 119.8646 119.8378 120.2975 111.8545 108.043 111.7937 108.4896 108.0618 108.5001 121.4262 112.452 126.1218 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 20 20 12 12 16 16 6 6 6 16 16 16 5 5 9 9 5 5 8 8 11 11 13 13 10 10 13 13 10 10 11 11 1 1 6 6 2 2 6 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 13 13 6 6 6 6 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 4 7 8 9 8 9 17 18 19 17 18 19 1 10 1 10 2 11 2 11 8 14 8 14 9 15 9 15 3 4 3 4 7 14 7 14 7 15 7 0.0057 -179.9925 179.6391 -0.3792 0.0893 -179.929 -61.4363 179.2224 59.9046 118.102 -1.2392 -120.557 -0.0269 180.0019 -180.011 0.0179 -0.0193 -180.0128 179.9633 -0.0302 -0.0125 -179.9902 179.9718 -0.0059 0.0008 179.9936 -179.9841 0.0087 0.0099 -179.9882 -180.0056 -0.0037 -179.9673 0.0103 0.0025 179.9802 -179.9714 0.0359 0.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 180.08790639999995 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,5,3,4/E:(2,3)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:20FFOO1NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s5;;s1s6;s2s6;s7s8;s7s9;s5;s3s4s7;s10;s11;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.763707 0.000000 4.872235 5.943986 0.000000 5.975663 5.107111 2.235083 0.000000 2.770443 2.910355 6.372670 6.551910 0.000000 2.381488 2.392828 5.035563 5.177139 1.390252 0.000000 3.609751 3.606001 2.360446 2.428494 4.251929 2.866835 0.000000 1.338138 3.637733 4.101572 4.826591 2.443343 1.430764 2.403751 0.000000 3.627198 1.335967 4.773548 4.312884 2.504361 1.423888 2.413539 2.394668 0.000000 2.327592 4.126310 2.714912 3.660379 3.734176 2.488417 1.404681 1.386740 2.791623 0.000000 4.115697 2.316563 3.655638 2.925632 3.773227 2.479163 1.403920 2.777959 1.390661 2.433168 0.000000 4.206626 2.781276 7.514919 7.354743 1.477933 2.514965 5.250736 3.802515 3.052593 4.995332 4.440883 0.000000 4.837118 4.786658 1.381906 1.210842 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|19 H 1S|2S|20 H 1S|2S 1.13091 0.86138 1.02239 0.91008 1.38633 1.16239 1.39980 0.46843 0.33974 0.49679 1.13091 0.86138 1.02204 0.91129 1.34949 1.20169 1.39963 0.43757 0.36530 0.49595 1.13229 0.85947 0.94646 0.88136 1.03272 1.16535 1.27226 0.25707 0.38459 0.52423 1.13244 0.85924 0.97105 0.83606 1.23217 1.15022 1.03162 0.36273 0.28388 0.37005 1.15912 0.83122 0.81678 0.74954 0.92959 0.97693 1.20022 0.09751 0.13312 0.48044 1.17430 0.81410 0.76022 0.32829 0.84757 0.92881 0.83037 -0.03400 0.10176 0.22362 1.17425 0.81402 0.75133 0.40377 0.88818 0.92685 0.83407 -0.06702 -0.32563 0.24426 1.17433 0.81393 0.77369 0.26701 0.93907 0.71943 0.89228 -0.06402 -0.00289 0.20310 1.17433 0.81395 0.77608 0.24704 0.89910 0.76138 0.89333 -0.07396 -0.03505 0.20493 1.17430 0.81403 0.74650 0.58847 0.91914 0.95265 0.77690 0.10735 0.19834 0.22885 1.17430 0.81400 0.74601 0.59680 0.91035 0.95946 0.77696 0.16528 0.20331 0.22894 1.17425 0.81443 0.73345 0.70148 0.85936 0.87463 0.95138 0.14498 0.14779 0.22049 1.17454 0.81386 0.80754 0.18232 0.92698 0.81404 0.74623 0.14188 0.11206 0.16870 0.50244 0.19604 0.50283 0.20688 0.49510 0.19242 0.51165 0.24986 0.51218 0.26846 0.50957 0.23519 0.47001 0.14567 3.0925 1.5944 0.5895 3.5289 -57.9112 -79.4826 -74.8113 -5.7106 2.5542 0.3290 12.8238 -8.7476 -4.0762 -5.7106 2.5542 0.3290 19.7612 1.7294 -7.8896 5.4240 42.7209 3.5147 -3.4523 -1.1566 -3.3442 1.1338 -1931.2119 -786.6213 -82.5074 -128.4365 6.9126 7.5663 12.5881 -24.4333 10.7143 -564.7764 -428.1187 -139.5511 7.0948 -9.9067 2.4443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.08790639999995 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,5,3,4/E:(2,3)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:20FFOO1NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s5;;s1s6;s2s6;s7s8;s7s9;s5;s3s4s7;s10;s11;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.844960 0.000000 5.041684 6.089336 0.000000 6.117834 5.154057 2.326522 0.000000 2.708700 2.932403 6.425494 6.550828 0.000000 2.405048 2.441898 5.101027 5.183257 1.378303 0.000000 3.720006 3.715767 2.397573 2.438104 4.265559 2.889790 0.000000 1.419359 3.701123 4.161220 4.850724 2.425509 1.431835 2.414031 0.000000 3.677526 1.415159 4.832209 4.293871 2.511299 1.428381 2.434850 2.395071 0.000000 2.428915 4.225680 2.774008 3.711653 3.728495 2.502634 1.422516 1.387665 2.810694 0.000000 4.197150 2.409234 3.706233 2.901618 3.779267 2.486265 1.419715 2.778241 1.393688 2.453098 0.000000 4.165610 2.824847 7.628605 7.409816 1.470046 2.549996 5.329401 3.828488 3.122776 5.044948 4.515275 0.000000 4.965960 4.895196 1.408749 1.257375 5.740682 4.364294 1.475252 3.785292 3.769553 2.537576 2.487136 6.774549 0.000000 2.669227 5.317620 2.438950 4.042164 4.586567 3.482251 2.192157 2.161113 3.902581 1.091964 3.449530 5.977127 2.785616 0.000000 5.291006 2.630208 4.072321 2.592441 4.670329 3.469386 2.181221 3.872169 2.162716 3.445573 1.093931 5.182436 2.688888 4.358222 0.000000 2.240133 3.943185 6.691447 7.135567 1.020340 2.032388 4.745545 2.532009 3.374835 3.919354 4.518061 2.146357 6.201536 4.589617 5.490783 0.000000 4.731476 2.634302 7.796904 7.386984 2.142196 2.921493 5.465452 4.246279 3.182544 5.348153 4.524132 1.104266 6.855807 6.321939 5.063516 2.880646 0.000000 4.522997 3.920467 8.500382 8.438838 2.092798 3.404975 6.272767 4.507141 4.177535 5.821065 5.561257 1.102271 7.737949 6.664138 6.270267 2.294013 1.790652 0.000000 4.738437 2.597245 7.786003 7.367018 2.141062 2.911295 5.450542 4.243238 3.158727 5.341279 4.501858 1.103763 6.840012 6.318626 5.036855 2.891547 1.787033 1.790361 0.000000 6.029203 6.846951 0.994150 2.381260 7.384689 6.043880 3.247383 5.149860 5.662983 3.763986 4.438137 8.550845 1.963643 3.402356 4.612149 7.677692 8.682291 9.448520 8.670246 0.000000 1.3961235 0.4911385 0.3641683 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3915 LenP2D= 13735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.70D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -712.896697036491 -712.869533755305 0.027163281186 -713.053423329870 -0.183889574565 -713.013959633697 0.039463696173 -713.108811397736 -0.094851764039 -713.117826912337 -0.009015514602 -713.118273663800 -0.000446751463 -713.118392262100 -0.000118598300 -713.118406888739 -0.000014626639 -713.118407729085 -0.000000840346 -713.118446698104 -0.000038969019 -713.118446884358 -0.000000186254 -713.118446857476 0.000000026881 -713.118446910849 -0.000000053373 -713.118446912485 -0.000000001636 -713.118446912613 -0.000000000128 -713.118446912651 -0.000000000038 -713.118446912653 -0.000000000002 -713.118446913 18 7.105800620445e+02 -3.242800302755e+03 1.035587157478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21668736e+00 6.27286898e-01 2.31932905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.030870906 0.050811477 -0.000887282 0.037059493 -0.048225462 0.000382267 -0.007615899 0.030937489 -0.000958575 -0.026057974 -0.068505451 0.001351672 0.005662880 -0.005327909 0.013037047 -0.001435941 0.007691647 -0.006490799 -0.008118596 -0.004811524 -0.000355339 -0.022481582 -0.044107465 0.000477108 -0.027764261 0.036354229 -0.000695489 -0.003912738 0.005504573 0.000634601 -0.004014499 -0.002839859 0.000990909 0.004993329 -0.004421588 -0.008490820 0.021251437 0.044195015 -0.000856891 0.003675602 -0.001625368 0.000256141 0.002513682 0.001359744 0.000116118 -0.005361821 0.004112527 -0.003033814 -0.001618010 -0.000016774 0.001344056 -0.001413689 0.002414057 -0.000376067 -0.000320194 0.000512754 0.003352796 0.004087878 -0.004012110 0.000202363 0.068505451 0.018850824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -713.135184262423 -713.135215270973 -0.000031008550 -713.135300854863 -0.000085583890 -713.135297852719 0.000003002143 -713.135301454279 -0.000003601560 -713.135301511570 -0.000000057290 -713.135301539851 -0.000000028282 -713.135301546418 -0.000000006566 -713.135301546634 -0.000000000216 -713.135301546649 -0.000000000015 -713.135301546652 -0.000000000003 -713.135301547 11 7.099210917067e+02 -3.222445938066e+03 1.025851704299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 V V V V -24.294640 -24.286370 -18.808175 -18.761317 -14.048795 -10.036103 -10.004569 -10.004311 -9.990853 -9.945218 -9.938333 -9.932873 -9.931329 -1.120723 -1.114133 -1.011675 -0.931023 -0.887912 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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|19 H 1S|2S|20 H 1S|2S 1.13098 0.86134 1.02408 0.92225 1.35314 1.15962 1.40279 0.47336 0.38052 0.51079 1.13098 0.86133 1.02433 0.92272 1.32662 1.18790 1.40212 0.45118 0.39437 0.50903 1.13236 0.85939 0.95161 0.89414 1.02842 1.14378 1.27354 0.25407 0.38794 0.52314 1.13253 0.85916 0.97506 0.85768 1.24059 1.10186 1.03149 0.39094 0.28372 0.38427 1.15904 0.83132 0.81085 0.72616 0.93592 0.98651 1.20506 0.10235 0.15693 0.47947 1.17431 0.81410 0.76304 0.31489 0.85338 0.92833 0.82096 -0.03422 0.04378 0.21204 1.17427 0.81406 0.74978 0.42179 0.88233 0.91176 0.83914 -0.08012 -0.29935 0.25040 1.17443 0.81392 0.77020 0.32693 0.91978 0.69430 0.89743 -0.06360 -0.00693 0.21427 1.17443 0.81395 0.77129 0.30826 0.88437 0.73445 0.89410 -0.06471 -0.03255 0.21507 1.17432 0.81404 0.74820 0.58688 0.91467 0.95229 0.77057 0.10540 0.18617 0.22530 1.17433 0.81401 0.74867 0.59455 0.90638 0.96082 0.76623 0.15183 0.19230 0.22322 1.17425 0.81444 0.73485 0.69333 0.84271 0.87738 0.96665 0.13331 0.13845 0.22580 1.17463 0.81389 0.80506 0.22923 0.90945 0.80176 0.73427 0.13894 0.10235 0.18043 0.50398 0.19655 0.50276 0.20259 0.49023 0.17912 0.51038 0.24129 0.51233 0.27161 0.51037 0.23990 0.47241 0.14231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F O O N C C C C C C C C H H H H H H H -0.218877 -0.210592 -0.448401 -0.257305 -0.393598 0.109405 0.335933 0.259260 0.301353 -0.477829 -0.532337 -0.601169 0.110003 0.299465 0.294651 0.330653 0.248332 0.216053 0.249723 0.385278 0.00000 1.26437933e+00 6.55675488e-01 1.75513909e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2137 1.6666 0.0446 3.6204 -57.4355 -81.0954 -75.0166 -5.8182 1.0841 0.1797 13.7470 -9.9129 -3.8341 -5.8182 1.0841 0.1797 25.9826 2.9477 -13.5283 4.6254 42.0469 -4.2145 -2.1122 -0.9002 -4.9472 0.7956 -1957.6395 -816.8212 -84.2324 -127.4631 -15.2243 6.3975 18.0836 -42.5396 15.8263 -586.9625 -435.6046 -143.9307 4.9240 -15.1791 1.6588 0 -713.1353015 4.908E-9 4.439E-5 10.2205484,-7.3700076,-2.8505408,-4.3257019,0.8059978,0.13363 C01 [X(C8H7F2N1O2)] 1.2643793 0.6556755 0.0175514 @ 0.000026285 0.000068679 -0.000000838 0.000005175 -0.000031561 0.000005611 0.000032656 -0.000063306 0.000006925 0.000086268 0.000141924 -0.000002161 -0.000058973 -0.000004847 -0.000045589 0.000098927 -0.000008263 0.000027205 0.000001789 -0.000010967 0.000006406 -0.000078714 -0.000123617 0.000022019 -0.000048076 0.000076921 -0.000017835 0.000025030 0.000038632 0.000000826 -0.000010011 0.000004901 -0.000006290 -0.000003043 0.000008021 0.000022782 -0.000136245 -0.000091073 -0.000021943 -0.000000048 0.000001500 0.000003406 0.000005527 -0.000004140 -0.000006694 0.000018483 0.000005955 0.000019259 0.000004731 -0.000009116 -0.000008068 0.000004839 -0.000012002 0.000004384 0.000007581 -0.000004298 -0.000009721 0.000017819 0.000016658 0.000000317 180.08790639999995 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,5,3,4/E:(2,3)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:20FFOO1NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s5;;s1s6;s2s6;s7s8;s7s9;s5;s3s4s7;s10;s11;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000280993 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7F2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.08790639999995 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,5,3,4/E:(2,3)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:20FFOO1NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s5;;s1s6;s2s6;s7s8;s7s9;s5;s3s4s7;s10;s11;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21669.inp" -scrdir="/scratch/" chk=000280993-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 000280993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1 1 0 0 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000137 0.000049 0.024179 0.007830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.112413e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.5378159540 144 340 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.08790639999995 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,5,3,4/E:(2,3)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:20FFOO1NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s5;;s1s6;s2s6;s7s8;s7s9;s5;s3s4s7;s10;s11;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.844960 0.000000 5.041684 6.089336 0.000000 6.117835 5.154057 2.326522 0.000000 2.708700 2.932403 6.425495 6.550829 0.000000 2.405049 2.441898 5.101027 5.183257 1.378304 0.000000 3.720007 3.715767 2.397573 2.438104 4.265559 2.889790 0.000000 1.419360 3.701122 4.161220 4.850724 2.425510 1.431835 2.414031 0.000000 3.677527 1.415159 4.832210 4.293872 2.511299 1.428381 2.434850 2.395071 0.000000 2.428916 4.225680 2.774008 3.711653 3.728495 2.502634 1.422517 1.387665 2.810694 0.000000 4.197150 2.409234 3.706233 2.901618 3.779268 2.486265 1.419715 2.778240 1.393688 2.453098 0.000000 4.165610 2.824847 7.628605 7.409816 1.470046 2.549996 5.329401 3.828488 3.122776 5.044948 4.515276 0.000000 4.965960 4.895196 1.408749 1.257375 5.740682 4.364294 1.475252 3.785291 3.769553 2.537577 2.487135 6.774549 0.000000 2.669227 5.317619 2.438949 4.042164 4.586567 3.482251 2.192156 2.161112 3.902581 1.091964 3.449530 5.977127 2.785616 0.000000 5.291006 2.630208 4.072322 2.592442 4.670329 3.469384 2.181221 3.872168 2.162716 3.445573 1.093930 5.182435 2.688888 4.358221 0.000000 2.240133 3.943185 6.691447 7.135567 1.020340 2.032388 4.745545 2.532010 3.374835 3.919354 4.518061 2.146357 6.201536 4.589617 5.490782 0.000000 4.731476 2.634301 7.796905 7.386984 2.142196 2.921493 5.465452 4.246279 3.182544 5.348153 4.524132 1.104266 6.855807 6.321939 5.063515 2.880646 0.000000 4.522997 3.920467 8.500382 8.438839 2.092798 3.404976 6.272767 4.507141 4.177535 5.821065 5.561257 1.102271 7.737949 6.664138 6.270266 2.294013 1.790652 0.000000 4.738437 2.597245 7.786003 7.367017 2.141062 2.911294 5.450542 4.243238 3.158726 5.341279 4.501857 1.103763 6.840012 6.318625 5.036854 2.891546 1.787032 1.790362 0.000000 6.029203 6.846951 0.994150 2.381261 7.384690 6.043880 3.247383 5.149859 5.662983 3.763986 4.438137 8.550846 1.963643 3.402356 4.612150 7.677692 8.682291 9.448520 8.670245 0.000000 C8H7F2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.08790639999995 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,5,3,4/E:(2,3)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:20FFOO1NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s5;;s1s6;s2s6;s7s8;s7s9;s5;s3s4s7;s10;s11;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.3961235 0.4911385 0.3641683 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= 4278 NPrTT= 22449 LenC2= 3915 LenP2D= 13735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.70D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -712.917469040336 -712.845191761922 0.072277278414 -713.044886672608 -0.199694910686 -712.964833042011 0.080053630597 -713.115703176918 -0.150870134907 -713.134119475847 -0.018416298929 -713.135017549732 -0.000898073885 -713.135175947645 -0.000158397914 -713.135205107643 -0.000029159997 -713.135208563891 -0.000003456248 -713.135293002515 -0.000084438624 -713.135293091772 -0.000000089257 -713.135293118438 -0.000000026666 -713.135293200204 -0.000000081767 -713.135293219387 -0.000000019183 -713.135293219600 -0.000000000213 -713.135293219620 -0.000000000020 -713.135293219612 0.000000000009 -713.135293220 18 7.099210755559e+02 -3.222445815884e+03 1.025851631155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032384. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 6.63D+02 2.32D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.69D+02 2.67D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 1.15D+00 1.57D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 1.01D-03 3.98D-03. 49 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 1.79D-07 7.07D-05. 11 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 1.39D-11 3.38D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 2.83D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.294 4.152 103.652 0.038 -0.019 45.855 390.277 30.140 232.532 -0.033 -0.026 66.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT611.200S 2018-03-24T04:59:20.000+01:00 -24.29464 -24.28638 -18.80817 -18.76132 -14.04880 -10.03610 -10.00457 -10.00431 -9.99085 -9.94522 -9.93833 -9.93287 -9.93133 -1.12072 -1.11414 -1.01167 -0.93102 -0.88791 -0.80639 -0.72206 -0.70369 -0.65891 -0.61342 -0.57876 -0.55467 -0.52296 -0.49294 -0.48076 -0.45144 -0.44294 -0.43018 -0.42643 -0.41415 -0.40161 -0.39494 -0.39488 -0.38917 -0.37921 -0.36033 -0.34262 -0.33563 -0.32800 -0.32633 -0.29112 -0.27190 -0.23926 -0.23306 -0.19612 -0.08825 -0.05128 -0.00305 0.00482 0.04140 0.05734 0.06340 0.08680 0.09894 0.11297 0.11761 0.15182 0.15302 0.16987 0.17102 0.18620 0.20285 0.21813 0.22019 0.23279 0.24917 0.25258 0.26726 0.27783 0.28275 0.28564 0.31221 0.31826 0.32959 0.35345 0.35675 0.37262 0.38065 0.38708 0.38802 0.40615 0.42140 0.43328 0.43704 0.44550 0.48035 0.49550 0.49898 0.53575 0.56229 0.58028 0.58326 0.59459 0.62670 0.65433 0.65673 0.67861 0.69666 0.79033 0.79399 0.81723 0.83180 0.84597 0.85584 0.88704 0.88949 0.89819 0.92413 0.94973 0.95821 0.98221 1.00010 1.02346 1.05024 1.06267 1.07000 1.08075 1.10894 1.13986 1.17971 1.25980 1.29748 1.38164 1.47413 1.58173 1.72090 1.87615 1.96785 22.20487 22.46073 22.51113 22.53025 22.57923 22.61772 22.68317 22.75003 31.49391 41.46205 41.54614 52.95527 52.99439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F O O N C C C C C C C C H H H H H H H -0.218884 -0.210578 -0.448404 -0.257300 -0.393634 0.109461 0.335887 0.259297 0.301295 -0.477812 -0.532357 -0.601106 0.110002 0.299460 0.294662 0.330656 0.248318 0.216046 0.249710 0.385281 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 O O N C C C C C C C C -0.218884 -0.210578 -0.063123 -0.257300 -0.062978 0.109461 0.335887 0.259297 0.301295 -0.178352 -0.237694 0.112967 0.110002 0.00000 1.25115167e+00 6.80742193e-01 3.87413332e-03 1.86294327e+02 4.15228495e+00 1.03651918e+02 3.75936344e-02 -1.87464808e-02 4.58549998e+01 -6.0437 -0.0004 0.0008 0.0013 8.1251 8.5193 45.8862 70.4082 96.1147 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 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