Gaussian 09 GINC-KIMIK2031 CBGUSER 000035624 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1126063999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,1,2,6,5,4,3/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20FFON2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s3s4s5;s1s5s6;s2s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13512.inp" -scrdir="/scratch/" chk=000035624.chk nprocshared=4 mem=7GB #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 000035624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 2 2 2 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 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 R21 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 15 7 13 13 15 13 14 14 15 8 9 10 16 11 17 12 18 12 19 20 1.3435 1.3435 1.3608 1.3849 1.3385 1.3428 1.3386 1.3428 1.3428 1.3428 1.3949 1.395 1.3949 1.0867 1.3949 1.0866 1.3948 1.086 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 14 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 14 15 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 4 5 5 5 6 6 4 6 6 117.7087 113.0033 113.0013 113.3676 120.0071 119.9941 119.9988 120.0072 120.4147 119.5781 119.994 120.4215 119.5845 119.993 120.0058 120.0012 120.0021 120.0078 119.9901 120.005 119.9994 119.9956 116.3236 116.3143 127.3621 116.6861 116.6791 126.6348 116.6829 116.6861 126.631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 15 15 13 13 14 14 13 13 15 15 14 14 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 13 15 15 13 13 14 14 14 14 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 4 5 3 5 2 6 3 4 1 6 1 5 2 4 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 89.9983 -89.9718 179.9857 -0.0048 -179.9948 -0.0055 -179.9951 0.0096 180.0 0.0108 179.9952 -0.0213 -179.9918 0.0247 179.9865 -0.0183 -179.9678 0.0976 0.0023 -179.9323 179.9678 -0.092 -0.0023 179.9379 0.0 -179.9994 179.9352 -0.0643 0.0 179.9939 -179.9407 0.0532 -0.0023 -179.9969 179.9971 0.0025 0.0023 179.9969 -179.9916 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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= 5050 NPrTT= 26895 LenC2= 4556 LenP2D= 15863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.64D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01892 0.02112 0.02156 0.02156 0.02156 0.02156 0.02157 0.02166 0.02201 0.02210 0.02318 0.02333 0.02448 0.02449 0.02457 0.02498 0.02676 0.14533 0.15975 0.16000 0.16000 0.16000 0.16578 0.21686 0.22000 0.23140 0.24522 0.24909 0.25000 0.25000 0.25152 0.25550 0.28920 0.35096 0.35204 0.35213 0.35278 0.35436 0.35950 0.42310 0.42327 0.43167 0.46470 0.46477 0.46718 0.51730 0.52252 0.52876 0.54734 0.56430 0.56460 0.57081 0.58281 0.63455 RFO step: Lambda=-1.55006205D-06. 1 2 3 0.00187313 0.00000212 0.00000000 0.00000136 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.60381 2.60269 2.73850 2.56983 2.59136 2.53589 2.58993 2.54078 2.55233 2.56208 2.65526 2.65526 2.67059 2.06760 2.67059 2.06760 2.67296 2.06905 2.67296 2.06905 2.06905 2.09240 1.97368 1.98022 1.94917 2.06706 2.06710 2.14562 2.06250 2.10016 2.12052 2.06250 2.10017 2.12051 2.09973 2.08558 2.09787 2.09973 2.08558 2.09787 2.09622 2.09347 2.09348 2.00366 2.09504 2.18448 2.02579 2.02124 2.23615 2.02619 2.01432 2.24267 1.61407 -1.61354 3.14153 -0.00005 -3.14142 0.00015 -3.14159 -0.00023 -3.14140 0.00022 -3.14075 -0.00062 3.14069 0.00055 3.14128 -0.00008 3.06372 -0.07315 0.01226 -3.12461 -3.06372 0.07315 -0.01226 3.12461 -0.00389 3.13953 3.13293 -0.00684 0.00388 -3.13953 -3.13293 0.00685 -0.00395 -3.14039 3.13581 -0.00063 0.00395 3.14039 -3.13581 0.00063 -0.00023 -0.00024 0.00038 0.00038 -0.00022 -0.00013 -0.00041 0.00002 -0.00012 0.00005 -0.00004 -0.00003 0.00007 0.00000 0.00007 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00018 0.00015 0.00013 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00008 -0.00007 0.00007 0.00001 -0.00007 0.00014 -0.00003 -0.00011 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00004 0.00007 -0.00004 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -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 0.00071 0.00005 -0.00003 -0.00041 -0.00018 -0.00029 -0.00004 0.00015 -0.00029 -0.00028 -0.00003 -0.00017 -0.00002 -0.00017 -0.00022 -0.00013 -0.00022 -0.00013 -0.00010 -0.00061 0.00013 0.00015 0.00008 -0.00014 -0.00014 0.00032 -0.00016 0.00030 -0.00015 -0.00016 0.00030 -0.00015 -0.00010 0.00021 -0.00010 -0.00010 0.00021 -0.00011 0.00021 -0.00010 -0.00010 -0.00003 0.00012 -0.00009 -0.00001 0.00014 -0.00013 0.00009 0.00004 -0.00013 -0.00024 0.00025 -0.00002 -0.00001 0.00006 0.00005 0.00000 -0.00007 0.00006 0.00007 0.00028 -0.00021 -0.00029 0.00019 -0.00010 -0.00003 0.00006 0.00065 -0.00043 0.00016 -0.00006 -0.00065 0.00043 -0.00016 0.00058 0.00026 -0.00002 -0.00034 -0.00058 -0.00026 0.00001 0.00034 -0.00075 -0.00031 -0.00042 0.00002 0.00075 0.00031 0.00042 -0.00002 -0.00044 -0.00045 0.00085 0.00077 -0.00043 -0.00024 -0.00085 0.00007 -0.00023 0.00011 -0.00009 -0.00009 0.00018 0.00003 0.00018 0.00003 0.00008 -0.00002 0.00009 -0.00002 0.00009 -0.00096 0.00058 0.00044 -0.00001 -0.00006 -0.00006 0.00015 -0.00002 0.00038 -0.00035 -0.00003 0.00038 -0.00035 -0.00011 0.00020 -0.00009 -0.00011 0.00019 -0.00009 0.00012 -0.00005 -0.00006 0.00007 0.00035 -0.00042 0.00025 -0.00005 -0.00019 0.00060 -0.00022 -0.00038 -0.00011 0.00020 0.00015 0.00015 -0.00063 -0.00063 -0.00010 0.00092 -0.00075 -0.00075 -0.00304 0.00224 0.00327 -0.00200 0.00126 0.00024 0.00113 0.00066 0.00081 0.00034 -0.00114 -0.00065 -0.00082 -0.00033 -0.00099 -0.00041 -0.00051 0.00007 0.00101 0.00042 0.00051 -0.00007 0.00122 -0.00001 0.00064 -0.00059 -0.00123 0.00000 -0.00064 0.00059 -0.00044 -0.00046 0.00155 0.00082 -0.00046 -0.00066 -0.00104 -0.00022 -0.00027 0.00025 -0.00038 -0.00037 0.00015 -0.00014 0.00015 -0.00014 -0.00013 -0.00015 -0.00013 -0.00015 0.00000 -0.00157 0.00070 0.00058 0.00007 -0.00020 -0.00021 0.00047 -0.00018 0.00068 -0.00049 -0.00019 0.00069 -0.00050 -0.00022 0.00041 -0.00019 -0.00021 0.00040 -0.00019 0.00033 -0.00016 -0.00016 0.00004 0.00047 -0.00051 0.00023 0.00009 -0.00033 0.00070 -0.00018 -0.00052 -0.00035 0.00045 0.00013 0.00014 -0.00057 -0.00058 -0.00010 0.00085 -0.00069 -0.00068 -0.00276 0.00203 0.00297 -0.00181 0.00116 0.00021 0.00119 0.00130 0.00038 0.00050 -0.00119 -0.00129 -0.00039 -0.00049 -0.00041 -0.00016 -0.00053 -0.00027 0.00042 0.00016 0.00052 0.00026 0.00047 -0.00031 0.00022 -0.00057 -0.00048 0.00031 -0.00022 0.00057 2.60337 2.60223 2.74005 2.57065 2.59090 2.53523 2.58890 2.54056 2.55207 2.56233 2.65488 2.65488 2.67074 2.06746 2.67074 2.06746 2.67283 2.06890 2.67283 2.06890 2.06905 2.09083 1.97438 1.98081 1.94924 2.06686 2.06689 2.14609 2.06231 2.10084 2.12002 2.06231 2.10085 2.12001 2.09952 2.08599 2.09768 2.09952 2.08598 2.09768 2.09655 2.09332 2.09332 2.00370 2.09551 2.18397 2.02602 2.02134 2.23582 2.02689 2.01414 2.24215 1.61372 -1.61308 -3.14153 0.00010 3.14119 -0.00043 3.14149 0.00062 3.14110 -0.00046 3.13967 0.00142 -3.13952 -0.00126 -3.14075 0.00013 3.06491 -0.07184 0.01264 -3.12411 -3.06491 0.07186 -0.01264 3.12412 -0.00430 3.13937 3.13240 -0.00712 0.00431 -3.13936 -3.13240 0.00711 -0.00347 -3.14070 3.13603 -0.00120 0.00347 3.14070 -3.13603 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000411 0.000095 0.006600 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.772771e-06 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 R21 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 15 7 13 13 15 13 14 14 15 8 9 10 16 11 17 12 18 12 19 20 1.3779 1.3773 1.4492 1.3599 1.3713 1.3419 1.3705 1.3445 1.3506 1.3558 1.4051 1.4051 1.4132 1.0941 1.4132 1.0941 1.4145 1.0949 1.4145 1.0949 1.0949 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 7 13 13 14 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 14 15 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 4 5 5 5 6 6 4 6 6 119.8855 113.0833 113.4584 111.6792 118.4337 118.4359 122.9351 118.1723 120.3305 121.4966 118.1726 120.3306 121.4963 120.3058 119.495 120.1991 120.3056 119.4949 120.1994 120.1046 119.9473 119.9475 114.8013 120.037 125.1617 116.0693 115.8088 128.1219 116.0924 115.4121 128.4955 -DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 13 7 7 15 15 13 13 14 14 13 13 15 15 14 14 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 13 15 15 13 13 14 14 14 14 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 4 5 3 5 2 6 3 4 1 6 1 5 2 4 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 92.4792 -92.4488 -180.0037 -0.0026 180.0099 0.0088 180.0001 -0.0132 180.0113 0.0124 180.0481 -0.0353 -180.0515 0.0317 -180.0179 -0.0047 175.5385 -4.191 0.7023 -179.0271 -175.5383 4.1911 -0.7023 179.0271 -0.2227 179.8818 179.5035 -0.392 0.2225 -179.8817 -179.5035 0.3922 -0.2261 -179.931 179.6687 -0.0362 0.2262 179.9311 -179.6689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 0 204.1126063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,1,2,6,5,4,3/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20FFON2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s3s4s5;s1s5s6;s2s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.571175 0.000000 4.598803 4.598897 0.000000 4.024540 2.286572 2.313782 0.000000 2.286556 4.024611 2.313704 2.399565 0.000000 2.286451 2.286616 4.056438 2.399570 2.399540 0.000000 4.747978 5.793022 1.360842 3.549654 2.611042 4.841433 0.000000 5.113919 6.543460 2.386708 4.382989 3.234645 5.469547 1.394922 0.000000 5.113508 6.542839 2.386591 4.382494 3.234246 5.468866 1.394967 2.416100 0.000000 5.776261 7.830917 3.658509 5.694452 4.213173 6.546806 2.416130 1.394883 2.789974 0.000000 5.775836 7.830353 3.658335 5.694009 4.212782 6.546183 2.416009 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0.000000 4.075680 2.307264 2.300919 0.000000 2.309665 4.066347 2.365069 2.433809 0.000000 2.311541 2.310348 4.089894 2.429800 2.423648 0.000000 4.936577 5.922531 1.449153 3.649236 2.768883 5.002927 0.000000 5.384269 6.681947 2.452223 4.480828 3.438071 5.672647 1.405101 0.000000 5.383402 6.681631 2.452250 4.480665 3.437680 5.672194 1.405101 2.468894 0.000000 6.187570 8.028673 3.737892 5.831188 4.495513 6.844326 2.417951 1.413214 2.837071 0.000000 6.186823 8.028412 3.737911 5.831065 4.495218 6.843955 2.417954 2.837076 1.413214 2.451224 0.000000 6.550525 8.622808 4.237225 6.400080 4.939070 7.359337 2.790420 2.452611 2.452608 1.414471 1.414470 0.000000 3.528873 3.524054 1.359898 1.371289 1.370533 2.730854 2.431716 3.295344 3.295139 4.577797 4.577652 5.099099 0.000000 1.377878 3.496765 3.535694 2.697809 1.344520 1.350636 4.109776 4.714667 4.714363 5.751482 5.751236 6.203994 2.270066 0.000000 3.501549 1.377283 3.490863 1.341935 2.689110 1.355793 4.695188 5.457130 5.456765 6.761658 6.761367 7.326547 2.263665 2.239488 0.000000 5.446338 6.407373 2.669311 4.338165 3.578765 5.538363 2.173504 1.094128 3.452024 2.193159 3.930979 3.452904 3.337355 4.716987 5.266782 0.000000 5.444833 6.406795 2.669358 4.337872 3.578106 5.537550 2.173505 3.452025 1.094129 3.930975 2.193156 3.452900 3.337002 4.716454 5.266119 4.341765 0.000000 6.797986 8.741846 4.620115 6.609439 5.269496 7.538657 3.412471 2.172464 3.931959 1.094892 3.444218 2.181174 5.400308 6.449382 7.495878 2.523994 5.025834 0.000000 6.796776 8.741417 4.620140 6.609243 5.269044 7.538055 3.412472 3.931963 2.172462 3.444219 1.094892 2.181176 5.400087 6.448988 7.495407 5.025838 2.523988 4.350419 0.000000 7.377745 9.696149 5.331884 7.487371 5.933684 8.356984 3.885315 3.443095 3.443095 2.178474 2.178477 1.094895 6.175369 7.156375 8.386993 4.359020 4.359019 2.511785 2.511792 0.000000 1.3339089 0.3154169 0.2811084 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= 156 156 156 156 156 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 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= 5050 NPrTT= 26895 LenC2= 4522 LenP2D= 15653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.97D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -783.887314497675 -783.752833103782 0.134481393893 -784.119114848255 -0.366281744473 -784.145948857913 -0.026834009657 -784.156025490980 -0.010076633067 -784.159915277151 -0.003889786171 -784.160302750164 -0.000387473013 -784.160319630610 -0.000016880447 -784.160333612235 -0.000013981625 -784.160406435631 -0.000072823396 -784.160406258429 0.000000177201 -784.160406801956 -0.000000543526 -784.160406913008 -0.000000111052 -784.160406934815 -0.000000021807 -784.160406937662 -0.000000002847 -784.160406937670 -0.000000000008 -784.160406937692 -0.000000000023 -784.160406938 17 7.815519196476e+02 -3.699457055237e+03 1.202759119325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27563743e+00 -2.72306140e-01 5.68901354e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.000782501 -0.023352219 0.000005629 0.020338072 0.009557981 -0.000005196 0.054631754 0.025489199 0.000025048 0.015368233 0.013888240 0.000015641 0.003631390 -0.025647312 0.000031099 0.011099848 -0.009417261 0.000028586 -0.042478552 -0.022956169 -0.000044998 0.005119858 0.004262951 0.012484039 0.005058826 0.004214990 -0.012377345 -0.003993793 -0.000892160 0.007081181 -0.004059606 -0.000923175 -0.007063432 -0.011893315 -0.006818947 -0.000082298 -0.030696946 0.019677650 -0.000022869 -0.001672506 0.016781562 -0.000042815 -0.019008419 -0.002865125 -0.000011729 0.004443113 0.002183326 0.004319738 0.004460704 0.002197180 -0.004358666 -0.002046456 -0.001077016 0.005675783 -0.002024405 -0.001072409 -0.005654187 -0.005495299 -0.003231285 -0.000003208 0.054631754 0.013682862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.171776425799 -784.171793524962 -0.000017099164 -784.171790204851 0.000003320112 -784.171794712613 -0.000004507763 -784.171794801885 -0.000000089271 -784.171794816528 -0.000000014644 -784.171794818266 -0.000000001738 -784.171794818518 -0.000000000252 -784.171794818528 -0.000000000010 -784.171794819 9 7.807919822906e+02 -3.662276472859e+03 1.184719008201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V V V -24.322787 -24.320852 -18.857529 -14.067264 -14.066859 -14.064788 -10.101623 -10.100130 -10.090664 -9.997100 -9.936894 -9.936869 -9.934349 -9.934342 -9.930903 -1.166010 -1.162747 -1.060520 -0.996200 -0.892570 -0.890281 -0.806420 -0.720947 -0.706527 -0.666868 -0.662539 -0.599037 -0.581222 -0.578677 -0.541533 -0.514662 -0.495784 -0.495302 -0.471948 -0.449648 -0.441286 -0.423684 -0.412534 -0.403406 -0.395942 -0.381569 -0.372232 -0.367070 -0.352387 -0.348064 -0.337098 -0.334082 -0.318380 -0.289115 -0.277343 -0.273669 -0.253629 -0.247401 -0.115804 -0.112439 -0.064036 -0.063387 0.010727 0.017968 0.038757 0.066599 0.069154 0.091536 0.111277 0.118409 0.122644 0.126242 0.143339 0.148218 0.155049 0.180325 0.189763 0.199397 0.199976 0.226322 0.245568 0.246008 0.252839 0.266318 0.273135 0.289341 0.296827 0.300075 0.306660 0.313107 0.326548 0.331835 0.338637 0.347479 0.351161 0.360709 0.369677 0.374627 0.375706 0.390392 0.397362 0.412873 0.421896 0.445137 0.460166 0.471703 0.500366 0.524426 0.546119 0.551364 0.562875 0.574960 0.590465 0.595915 0.604636 0.624036 0.632487 0.643879 0.665077 0.693228 0.695806 0.713628 0.740051 0.762450 0.818792 0.825095 0.863703 0.875963 0.885297 0.891912 0.900192 0.905012 0.923755 0.937374 0.991036 1.019686 1.035025 1.051467 1.093763 1.147490 1.148153 1.224095 1.274269 1.279667 1.329850 1.358722 1.461198 1.734382 1.841566 1.850022 22.260324 22.311891 22.337486 22.356417 22.488256 22.531383 22.603960 22.633517 22.740912 31.418570 31.432039 31.462610 41.505637 52.916219 52.920117 37.167147 37.167156 29.114608 22.044967 22.044623 22.044682 15.957875 15.957711 15.957785 15.956692 15.953340 15.955937 15.956493 15.955882 15.956231 3.546337 3.613914 2.432213 2.130728 2.237456 2.242207 1.565252 1.820561 1.618528 2.310283 2.050925 1.915804 1.473636 1.927923 2.009986 2.119090 1.484047 2.743356 1.349569 1.589555 2.388025 1.420136 1.733930 1.326082 1.941360 3.190882 2.201198 3.054406 2.420219 1.307077 1.569129 1.559196 2.246067 2.156343 1.972518 1.993814 1.150027 1.393087 2.206804 2.204684 1.410530 1.542943 3.369922 2.531077 2.624664 3.046379 1.912694 1.713496 1.207090 1.167323 1.631317 1.252743 2.163232 1.812929 2.395150 2.048468 1.090304 1.854021 0.938690 1.563370 1.128083 1.709862 1.660062 1.377515 1.261950 0.995584 1.844230 1.291065 1.724548 1.301681 2.560939 2.020244 2.064158 1.935713 1.936949 1.382047 3.057067 2.185280 1.753510 1.566623 1.909777 2.022816 1.985014 3.655529 1.939567 2.032297 3.951962 2.070074 2.149326 1.916201 2.021058 2.126676 2.247355 3.388576 2.096967 2.242274 1.951659 2.025675 2.415234 2.293951 2.690430 2.297601 2.457733 2.294487 2.951463 2.591796 3.142624 2.602383 3.232173 2.989765 2.888056 3.217499 2.991529 2.935518 3.098801 3.075623 2.954026 3.361735 2.701379 2.499494 3.150379 2.701065 3.893881 2.636138 3.934440 4.050609 2.913787 5.419992 6.354070 6.357078 57.404022 57.394543 57.397703 57.399060 57.404839 57.406165 57.393729 57.395097 57.382084 80.075756 80.072781 80.070279 105.842274 135.438933 135.439083 7.807919822906D+02 PT573.400S Fri May 5 12:37:04 2017 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 N N N C C C C C C C C C H H H H H -0.100170 -0.098313 -0.224915 0.016869 -0.040061 -0.029421 0.405949 -0.358691 -0.358736 -0.195554 -0.195511 -0.240085 0.041781 0.093532 0.067645 0.249573 0.249628 0.238790 0.238743 0.238947 0.00000 -14.06479 -10.10162 -10.10013 -10.09066 -9.99710 -9.93689 -9.93687 -9.93435 -9.93434 -9.93090 -1.16601 -1.16275 -1.06052 -0.99620 -0.89257 -0.89028 -0.80642 -0.72095 -0.70653 -0.66687 -0.66254 -0.59904 -0.58122 -0.57868 -0.54153 -0.51466 -0.49578 -0.49530 -0.47195 -0.44965 -0.44129 -0.42368 -0.41253 -0.40341 -0.39594 -0.38157 -0.37223 -0.36707 -0.35239 -0.34806 -0.33710 -0.33408 -0.31838 -0.28911 -0.27734 -0.27367 -0.25363 -0.24740 -0.11580 -0.11244 -0.06404 -0.06339 0.01073 0.01797 0.03876 0.06660 0.06915 0.09154 0.11128 0.11841 0.12264 0.12624 0.14334 0.14822 0.15505 0.18032 0.18976 0.19940 0.19998 0.22632 0.24557 0.24601 0.25284 0.26632 0.27314 0.28934 0.29683 0.30008 0.30666 0.31311 0.32655 0.33184 0.33864 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79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13103 0.86125 1.03468 0.90199 1.44214 1.09399 1.37425 0.48449 0.31123 0.48789 1.13103 0.86125 1.03466 0.90243 1.18040 1.35590 1.37405 0.35236 0.44154 0.48774 1.13230 0.85936 0.94684 0.90086 0.97525 1.19848 1.27385 0.13334 0.37414 0.44365 1.15974 0.83031 0.89280 0.73093 0.89962 1.14264 0.89725 -0.11054 0.26821 0.28719 1.15971 0.83034 0.88958 0.72027 1.08372 0.96026 0.90498 0.17262 0.01761 0.30432 1.15975 0.83034 0.89515 0.72019 1.08045 0.95693 0.90362 0.18103 -0.00001 0.29570 1.17447 0.81396 0.77646 0.33134 0.73524 0.81925 0.96959 -0.02802 0.13553 -0.15163 1.17437 0.81410 0.75442 0.53865 0.89956 0.79720 0.92553 0.09720 0.21238 0.13722 1.17437 0.81410 0.75443 0.53865 0.89957 0.79720 0.92552 0.09724 0.21235 0.13719 1.17443 0.81416 0.75830 0.51862 0.88482 0.77604 0.93986 0.03962 0.20067 0.08456 1.17443 0.81416 0.75830 0.51863 0.88481 0.77605 0.93987 0.03957 0.20070 0.08459 1.17442 0.81418 0.75689 0.53268 0.91332 0.78302 0.90593 0.16017 0.22201 -0.02893 1.17442 0.81436 0.79341 0.23780 0.84873 0.86990 0.79412 0.04700 0.17997 0.18454 1.17441 0.81433 0.79214 0.23810 0.91256 0.76822 0.80535 0.20228 0.02583 0.17055 1.17441 0.81431 0.79017 0.24869 0.80735 0.87263 0.80560 0.08053 0.16400 0.17347 0.51080 0.23520 0.51080 0.23521 0.51442 0.24838 0.51442 0.24838 0.51461 0.24823 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 N N N C C C C C C C C C H H H H H -0.122936 -0.121361 -0.238068 0.001853 -0.043399 -0.023154 0.423799 -0.350636 -0.350621 -0.191082 -0.191090 -0.233696 0.055759 0.096230 0.068853 0.253993 0.253986 0.237207 0.237207 0.237156 0.00000 -1.80335718e+00 -1.71987571e-01 2.92799610e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5837 -0.4371 0.0007 4.6045 -84.9193 -97.2621 -73.7330 2.8960 0.0011 -0.0004 0.3855 -11.9573 11.5718 2.8960 0.0011 -0.0004 -102.9329 1.0430 -0.0035 -7.3929 -17.0296 0.0080 -8.5993 1.5859 0.0039 -0.0136 -3678.8898 -696.8188 -290.0592 115.5175 -0.0584 -0.6517 -0.0610 -0.0356 -0.0338 -791.1571 -589.7026 -162.4334 -0.0028 -0.0005 4.3093 0 -784.1717948 8.59E-9 1.778E-4 0.286611,-8.8899799,8.6033689,2.153073,0.0008249,-0.0003212 C01 [X(C9H5F2N3O1)] -1.8033572 -0.1719876 0.0002928 @ 0.000021164 0.000232601 0.000053807 -0.000174479 -0.000173231 -0.000011509 0.000056096 0.000500576 -0.000003549 -0.000117142 -0.000396770 -0.000021773 0.000151297 0.000513516 0.000047875 -0.000137565 -0.000082949 0.000037176 -0.000393822 -0.000274296 0.000002833 0.000140428 0.000089682 -0.000094056 0.000140914 0.000090348 0.000092507 -0.000034999 -0.000082997 0.000097445 -0.000033555 -0.000082862 -0.000097486 -0.000004708 0.000088772 0.000000892 0.000279993 -0.000507836 0.000013864 0.000074579 -0.000302356 -0.000165205 0.000169336 0.000435153 0.000047436 -0.000048972 -0.000001529 0.000029993 -0.000049267 -0.000001992 -0.000030107 -0.000011256 -0.000009951 -0.000021924 -0.000011383 -0.000009930 0.000021968 -0.000016658 -0.000023949 -0.000000187 204.1126063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,1,2,6,5,4,3/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20FFON2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s3s4s5;s1s5s6;s2s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035624 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H5F2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1126063999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,1,2,6,5,4,3/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20FFON2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s3s4s5;s1s5s6;s2s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12003.inp" -scrdir="/scratch/" chk=000035624-Freq.chk nprocshared=8 mem=31GB #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 000035624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 2 2 2 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 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| 0.000514 0.000177 0.006388 0.002236 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.939708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.5936717118 160 380 160 53 53 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 0 204.1126063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,1,2,6,5,4,3/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20FFON2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s3s4s5;s1s5s6;s2s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.619986 0.000000 4.671465 4.607445 0.000000 4.075679 2.307264 2.300919 0.000000 2.309664 4.066347 2.365070 2.433810 0.000000 2.311541 2.310347 4.089895 2.429800 2.423648 0.000000 4.936576 5.922531 1.449152 3.649236 2.768883 5.002927 0.000000 5.384269 6.681947 2.452223 4.480828 3.438072 5.672647 1.405102 0.000000 5.383401 6.681631 2.452250 4.480666 3.437680 5.672195 1.405101 2.468894 0.000000 6.187569 8.028673 3.737892 5.831188 4.495513 6.844326 2.417952 1.413214 2.837071 0.000000 6.186822 8.028412 3.737911 5.831066 4.495218 6.843955 2.417954 2.837076 1.413214 2.451224 0.000000 6.550525 8.622809 4.237225 6.400081 4.939070 7.359338 2.790420 2.452611 2.452608 1.414471 1.414470 0.000000 3.528872 3.524054 1.359898 1.371289 1.370533 2.730853 2.431716 3.295344 3.295139 4.577797 4.577653 5.099100 0.000000 1.377878 3.496764 3.535694 2.697809 1.344520 1.350637 4.109776 4.714668 4.714363 5.751482 5.751236 6.203995 2.270065 0.000000 3.501548 1.377282 3.490863 1.341935 2.689111 1.355792 4.695188 5.457131 5.456766 6.761658 6.761367 7.326548 2.263665 2.239488 0.000000 5.446338 6.407373 2.669312 4.338165 3.578765 5.538363 2.173504 1.094128 3.452024 2.193159 3.930979 3.452904 3.337355 4.716987 5.266782 0.000000 5.444832 6.406794 2.669357 4.337872 3.578105 5.537550 2.173505 3.452026 1.094129 3.930975 2.193156 3.452900 3.337002 4.716453 5.266119 4.341765 0.000000 6.797986 8.741846 4.620116 6.609439 5.269496 7.538658 3.412471 2.172463 3.931959 1.094892 3.444218 2.181174 5.400309 6.449382 7.495878 2.523994 5.025835 0.000000 6.796775 8.741417 4.620140 6.609243 5.269045 7.538056 3.412472 3.931963 2.172462 3.444219 1.094892 2.181176 5.400088 6.448989 7.495408 5.025838 2.523988 4.350419 0.000000 7.377744 9.696149 5.331884 7.487371 5.933684 8.356985 3.885315 3.443095 3.443095 2.178474 2.178476 1.094895 6.175369 7.156375 8.386993 4.359020 4.359019 2.511784 2.511792 0.000000 C9H5F2N3O 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 0 204.1126063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,1,2,6,5,4,3/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20FFON2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s3s4s5;s1s5s6;s2s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.3339091 0.3154169 0.2811084 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= 5050 NPrTT= 26895 LenC2= 4522 LenP2D= 15653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.97D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -783.910378207105 -783.908366039128 0.002012167977 -784.156405507589 -0.248039468460 -784.154312865686 0.002092641903 -784.168913485458 -0.014600619773 -784.171618630875 -0.002705145417 -784.171718028292 -0.000099397417 -784.171734831613 -0.000016803321 -784.171793820491 -0.000058988878 -784.171793542927 0.000000277564 -784.171794242643 -0.000000699716 -784.171794271711 -0.000000029069 -784.171794301143 -0.000000029432 -784.171794303538 -0.000000002395 -784.171794303667 -0.000000000129 -784.171794303690 -0.000000000023 -784.171794303676 0.000000000014 -784.171794304 17 7.807919805506e+02 -3.662276441709e+03 1.184718995143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138090. IVT= 97890 IEndB= 97890 NGot= 4160749568 MDV= 4077698039 LenX= 4077698039 LenY= 4077671998 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= 12880 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046412. 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= 12880 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= 9.00D-15 1.59D-09 XBig12= 3.03D+02 8.29D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.00D-15 1.59D-09 XBig12= 1.00D+02 2.20D+00. 60 vectors produced by pass 2 Test12= 9.00D-15 1.59D-09 XBig12= 6.66D-01 1.53D-01. 60 vectors produced by pass 3 Test12= 9.00D-15 1.59D-09 XBig12= 1.23D-03 5.72D-03. 55 vectors produced by pass 4 Test12= 9.00D-15 1.59D-09 XBig12= 3.34D-07 8.56D-05. 17 vectors produced by pass 5 Test12= 9.00D-15 1.59D-09 XBig12= 4.21D-11 8.30D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.59D-09 XBig12= 1.05D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 314 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.081 -12.883 90.643 0.009 0.012 90.178 298.661 -31.611 197.318 0.025 0.024 178.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563S Fri May 5 12:38:17 2017 -24.32279 -24.32085 -18.85753 -14.06726 -14.06686 -14.06479 -10.10162 -10.10013 -10.09066 -9.99710 -9.93689 -9.93687 -9.93435 -9.93434 -9.93090 -1.16601 -1.16275 -1.06052 -0.99620 -0.89257 -0.89028 -0.80642 -0.72095 -0.70653 -0.66687 -0.66254 -0.59904 -0.58122 -0.57868 -0.54153 -0.51466 -0.49578 -0.49530 -0.47195 -0.44965 -0.44129 -0.42368 -0.41253 -0.40341 -0.39594 -0.38157 -0.37223 -0.36707 -0.35239 -0.34806 -0.33710 -0.33408 -0.31838 -0.28912 -0.27734 -0.27367 -0.25363 -0.24740 -0.11581 -0.11244 -0.06404 -0.06339 0.01073 0.01797 0.03876 0.06660 0.06915 0.09154 0.11128 0.11841 0.12264 0.12624 0.14334 0.14822 0.15505 0.18032 0.18976 0.19940 0.19998 0.22632 0.24557 0.24601 0.25284 0.26632 0.27314 0.28934 0.29683 0.30007 0.30666 0.31311 0.32655 0.33184 0.33864 0.34748 0.35116 0.36071 0.36968 0.37463 0.37571 0.39039 0.39736 0.41287 0.42190 0.44514 0.46017 0.47170 0.50037 0.52443 0.54612 0.55136 0.56287 0.57496 0.59047 0.59592 0.60463 0.62403 0.63249 0.64388 0.66508 0.69323 0.69581 0.71363 0.74005 0.76245 0.81879 0.82509 0.86370 0.87596 0.88530 0.89191 0.90019 0.90501 0.92375 0.93737 0.99104 1.01969 1.03502 1.05146 1.09376 1.14749 1.14815 1.22410 1.27427 1.27967 1.32985 1.35872 1.46120 1.73438 1.84157 1.85002 22.26032 22.31189 22.33749 22.35642 22.48826 22.53138 22.60396 22.63352 22.74091 31.41857 31.43204 31.46261 41.50564 52.91622 52.92012 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 N N N C C C C C C C C C H H H H H -0.122935 -0.121361 -0.238067 0.001854 -0.043395 -0.023153 0.423813 -0.350640 -0.350624 -0.191083 -0.191091 -0.233699 0.055751 0.096229 0.068852 0.253993 0.253986 0.237207 0.237207 0.237157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F O N N N C C C C C C C C C -0.122935 -0.121361 -0.238067 0.001854 -0.043395 -0.023153 0.423813 -0.096647 -0.096638 0.046124 0.046116 0.003458 0.055751 0.096229 0.068852 0.00000 -1.80390912e+00 1.65751373e-01 -3.71753310e-04 1.69080691e+02 -1.28828469e+01 9.06428956e+01 8.64752836e-03 1.16594750e-02 9.01781235e+01 -23.5803 -0.0003 0.0004 0.0004 4.8871 5.0898 11.9113 41.5328 61.1758 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 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|A|A|A|A|A|A -23.4787 41.4208 61.1726 170.6534 197.4263 199.9001 209.1770 258.0861 347.6513 389.8193 407.7466 449.8547 523.1212 540.9867 545.7797 609.1044 609.6563 660.4219 686.3968 688.7115 689.9709 769.1946 779.1786 794.1340 833.6935 880.5491 916.3851 971.1430 986.7597 989.6932 996.0051 1000.9695 1021.3187 1075.9666 1152.3275 1173.9022 1177.7363 1222.3523 1306.3385 1307.7220 1314.4573 1385.4672 1416.4989 1443.0258 1446.9566 1468.7531 1501.5996 1600.2029 1611.3226 3139.2793 3149.3984 3161.7333 3170.9460 3179.5200 4.3404 7.7422 7.3152 10.9577 15.2713 14.0097 5.6485 8.4800 14.3620 6.5423 2.8743 4.9646 6.6723 12.9935 13.4388 9.6653 6.5491 6.6280 12.3705 12.3389 2.0245 1.9318 12.6288 5.4304 1.2488 13.8893 1.4266 1.3782 7.7434 8.8477 1.3902 8.7389 2.1337 1.4982 2.7915 1.0557 1.2871 11.9288 1.3128 12.3456 12.6240 10.2362 12.3027 2.2158 12.5252 2.3769 10.2461 6.2431 7.0605 1.0855 1.0893 1.0934 1.0972 1.1015 0.0014 0.0078 0.0161 0.1880 0.3507 0.3298 0.1456 0.3328 1.0227 0.5857 0.2816 0.5919 1.0758 2.2405 2.3585 2.1127 1.4342 1.7032 3.4339 3.4483 0.5678 0.6734 4.5174 2.0178 0.5114 6.3451 0.7058 0.7658 4.4423 5.1060 0.8126 5.1588 1.3113 1.0219 2.1840 0.8571 1.0519 10.5012 1.3200 12.4392 12.8511 11.5766 14.5440 2.7185 15.4506 3.0211 13.6118 9.4189 10.8006 6.3030 6.3660 6.4397 6.5001 6.5610 0.0150 0.0236 0.6342 0.4741 2.5992 0.2154 0.3129 1.9110 0.6796 4.2008 0.0853 7.3715 1.9433 0.2206 0.2247 13.7922 0.0526 9.3043 0.0470 0.3975 41.2629 55.1348 20.4292 13.9143 0.0064 1.0520 2.2137 0.0480 44.4630 79.8681 2.3272 49.9015 50.9524 11.7085 149.4865 0.0361 48.1304 59.0074 0.0691 482.6824 128.3382 1.6135 115.0179 5.3217 485.7954 191.6784 694.9047 6.2214 6.3770 0.1170 7.4023 20.4039 9.6559 5.4259 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.07 -0.13 -0.20 -0.04 0.13 0.20 -0.04 -0.13 -0.20 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