Gaussian 09 GINC-KIMIK2079 CBGUSER 000285373 EM64L-G09RevD.01 29-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 153.08080959999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18FFFCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s1s2s3s4;s5;s5;s7;s8;s9s10;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26823.inp" -scrdir="/scratch/" chk=000285373.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 000285373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1 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 (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 4 4 5 5 7 7 8 8 9 9 10 10 11 6 6 6 5 6 12 13 7 8 9 14 10 15 11 16 11 17 18 1.3423 1.3467 1.3423 1.5053 1.5228 1.1157 1.1157 1.4026 1.4026 1.3976 1.0888 1.3976 1.0888 1.3985 1.0893 1.3985 1.0893 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 12 4 4 7 1 1 1 2 2 3 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 13 12 13 13 7 8 8 2 3 4 3 4 4 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 111.9248 110.3529 110.3534 109.7961 109.7961 104.3515 120.0187 120.019 119.9607 103.5238 103.9721 115.3023 103.5243 113.737 115.3022 119.8575 120.3464 119.7947 119.8575 120.3464 119.7948 120.2199 119.7913 119.9886 120.22 119.7916 119.9882 119.8842 120.0579 120.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 1 2 3 1 2 3 1 2 3 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 -90.2345 90.2229 147.1703 -32.3723 32.3611 -147.1816 -60.6281 -179.9986 60.6304 62.2835 -57.087 -176.4581 176.4597 57.0892 -62.2818 -179.4191 0.9975 0.1238 -179.4595 179.4193 -0.997 -0.1236 179.4601 -0.0032 -179.8584 179.5824 -0.2728 0.0028 179.858 -179.5832 0.272 -0.1174 -179.9593 179.7375 -0.1044 0.1176 179.9595 -179.7373 0.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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= 3240 NPrTT= 16905 LenC2= 3068 LenP2D= 11106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00696 0.01508 0.02061 0.02084 0.02091 0.02105 0.02109 0.02113 0.02115 0.02116 0.04140 0.05642 0.08027 0.08327 0.09576 0.12901 0.15998 0.16000 0.16000 0.16000 0.16011 0.22000 0.22001 0.22100 0.23552 0.24403 0.25000 0.25000 0.27172 0.31887 0.32007 0.32229 0.34838 0.34894 0.34940 0.34948 0.34969 0.35342 0.41663 0.41664 0.45232 0.45352 0.45899 0.45936 0.50475 0.56110 0.56695 RFO step: Lambda=-8.73258047D-07. 1 2 0.00066584 0.00000030 0.00000018 0.00000007 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 A29 A30 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 2.67327 2.68336 2.67327 2.87729 2.88091 2.08624 2.08624 2.67757 2.67757 2.66930 2.07208 2.66930 2.07208 2.67224 2.07024 2.67224 2.07024 2.07045 1.98184 1.94090 1.94089 1.85787 1.85792 1.87861 2.10157 2.10158 2.08002 1.85455 1.86070 1.97201 1.85456 1.94167 1.97205 2.10225 2.08974 2.09117 2.10228 2.08972 2.09116 2.09613 2.09123 2.09582 2.09610 2.09124 2.09584 2.08957 2.09679 2.09682 -1.56895 1.56814 2.61936 -0.52675 0.52598 -2.62012 -1.05741 3.14145 1.05707 1.08395 -1.00038 -3.08476 3.08441 1.00008 -1.08430 3.13526 0.00116 -0.00188 -3.13598 -3.13524 -0.00115 0.00190 3.13598 0.00134 -3.14052 3.13543 -0.00643 -0.00139 3.14051 -3.13546 0.00643 -0.00080 3.14004 3.14107 -0.00128 0.00082 -3.14002 -3.14108 0.00127 0.00025 0.00050 0.00024 0.00015 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00006 0.00006 -0.00006 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 0.00001 -0.00004 -0.00004 0.00007 0.00007 -0.00006 0.00002 0.00002 -0.00004 0.00008 0.00005 -0.00001 0.00008 -0.00018 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 0.00006 0.00006 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00004 0.00009 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00005 0.00005 -0.00008 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00009 -0.00005 0.00005 0.00009 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00058 0.00104 0.00057 0.00031 -0.00033 -0.00006 -0.00006 -0.00005 -0.00005 0.00006 -0.00018 0.00006 -0.00018 -0.00018 -0.00008 -0.00018 -0.00008 -0.00008 0.00016 -0.00027 -0.00027 0.00056 0.00058 -0.00075 0.00004 0.00005 -0.00009 0.00001 0.00027 0.00025 0.00001 -0.00081 0.00027 0.00001 -0.00008 0.00006 0.00001 -0.00008 0.00006 0.00006 0.00014 -0.00019 0.00006 0.00013 -0.00019 -0.00005 0.00003 0.00003 -0.00018 -0.00018 -0.00083 -0.00083 0.00048 0.00048 -0.00045 -0.00007 0.00030 -0.00029 0.00009 0.00046 -0.00062 -0.00024 0.00013 -0.00153 -0.00094 -0.00153 -0.00094 0.00153 0.00094 0.00153 0.00094 0.00078 0.00056 0.00019 -0.00003 -0.00078 -0.00056 -0.00019 0.00003 -0.00001 -0.00024 0.00021 -0.00002 0.00001 0.00024 -0.00021 0.00002 0.00055 0.00101 0.00054 0.00035 -0.00024 -0.00006 -0.00007 -0.00004 -0.00004 0.00008 -0.00018 0.00008 -0.00018 -0.00016 -0.00008 -0.00016 -0.00008 -0.00008 0.00020 -0.00029 -0.00030 0.00061 0.00063 -0.00083 0.00005 0.00005 -0.00010 0.00001 0.00030 0.00024 0.00001 -0.00080 0.00025 0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00006 0.00014 -0.00020 0.00006 0.00014 -0.00019 -0.00006 0.00003 0.00003 -0.00020 -0.00016 -0.00091 -0.00088 0.00053 0.00057 -0.00046 -0.00007 0.00030 -0.00027 0.00012 0.00049 -0.00065 -0.00026 0.00011 -0.00151 -0.00091 -0.00155 -0.00095 0.00151 0.00091 0.00155 0.00095 0.00079 0.00057 0.00019 -0.00003 -0.00079 -0.00057 -0.00019 0.00004 -0.00002 -0.00025 0.00021 -0.00002 0.00002 0.00025 -0.00021 0.00003 2.67382 2.68437 2.67381 2.87764 2.88067 2.08617 2.08617 2.67754 2.67754 2.66937 2.07190 2.66938 2.07190 2.67208 2.07016 2.67208 2.07016 2.07037 1.98204 1.94061 1.94059 1.85848 1.85854 1.87778 2.10162 2.10163 2.07992 1.85456 1.86099 1.97224 1.85458 1.94087 1.97230 2.10227 2.08966 2.09122 2.10230 2.08964 2.09122 2.09619 2.09137 2.09562 2.09616 2.09138 2.09565 2.08952 2.09682 2.09685 -1.56914 1.56798 2.61844 -0.52762 0.52652 -2.61955 -1.05786 3.14138 1.05738 1.08368 -1.00027 -3.08427 3.08376 0.99982 -1.08418 3.13374 0.00025 -0.00343 -3.13692 -3.13372 -0.00025 0.00345 3.13693 0.00214 -3.13996 3.13562 -0.00647 -0.00218 3.13994 -3.13565 0.00647 -0.00081 3.13979 3.14128 -0.00130 0.00084 -3.13977 -3.14128 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000498 0.000077 0.002834 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.052921e-07 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 4 4 5 5 7 7 8 8 9 9 10 10 11 6 6 6 5 6 12 13 7 8 9 14 10 15 11 16 11 17 18 1.4146 1.42 1.4146 1.5226 1.5245 1.104 1.104 1.4169 1.4169 1.4125 1.0965 1.4125 1.0965 1.4141 1.0955 1.4141 1.0955 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0005|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 5 6 6 12 4 4 7 1 1 1 2 2 3 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 13 12 13 13 7 8 8 2 3 4 3 4 4 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 113.551 111.2056 111.2048 106.4483 106.4507 107.6366 120.4113 120.4116 119.1766 106.2579 106.61 112.9876 106.2586 111.2494 112.9901 120.4502 119.7334 119.815 120.4519 119.7321 119.8146 120.0996 119.8189 120.0815 120.0978 119.8192 120.083 119.7238 120.1374 120.1388 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 1 2 3 1 2 3 1 2 3 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -89.8939 89.8477 150.078 -30.1803 30.1366 -150.1217 -60.5849 179.9917 60.5657 62.1058 -57.3176 -176.7436 176.7238 57.3003 -62.1256 179.6371 0.0667 -0.1078 -179.6782 -179.6358 -0.0662 0.109 179.6787 0.0769 -179.9387 179.647 -0.3687 -0.0794 179.9379 -179.6487 0.3686 -0.0458 179.911 179.9699 -0.0733 0.047 -179.9097 -179.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 153.08080959999995 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0.09557 -0.02924 -0.01367 -0.04531 0.03743 -0.06459 -0.12850 -0.02806 0.00870 0.03571 0.05108 0.01725 0.00337 -0.00328 -0.00001 0.00000 0.00000 -0.00004 -0.00012 -0.00018 0.00000 -0.00007 -0.00050 0.00000 0.00001 0.00017 0.00000 -0.00003 0.02706 -0.03960 0.00000 0.07130 -0.04557 0.00000 -0.09295 0.00000 -0.02521 -0.00431 -0.13498 0.00001 0.11421 -0.02634 -0.00001 -0.00002 -0.12087 0.00001 -0.09509 -0.03745 0.00001 0.00000 0.03755 -0.16548 -0.00003 0.00000 -0.00114 -0.00159 0.00000 0.02458 0.00000 0.01418 0.02622 -0.06134 -0.04670 -0.00001 0.02321 0.00000 0.00310 0.00000 -0.00110 0.03328 0.00001 0.15416 -0.00002 0.02826 0.05219 0.00648 -0.00003 0.10671 0.00001 -0.00569 -0.00003 0.00004 0.09393 0.09989 0.00001 -0.07579 -0.03509 0.02016 0.00000 -0.00043 -0.05174 -0.00002 -0.00253 -0.11389 -0.00004 0.14991 0.00001 0.07038 0.00000 -0.11100 -0.00002 -0.03647 0.01364 0.00000 -0.03207 -0.00011 0.15677 0.05914 0.12194 0.00001 0.14241 -0.00014 -0.01288 0.00000 0.80628 0.00068 -0.02084 -0.00002 0.00005 -0.20850 -1.05878 -0.28508 -0.00003 0.73416 0.00006 -0.01787 -0.03292 0.01671 -0.01558 0.01185 0.00000 0.00854 0.00118 0.00000 0.01234 0.00000 -0.00052 0.00083 0.00021 0.00005 0.00002 -0.00041 0.00093 -0.00070 0.00000 0.00024 0.00359 0.00000 0.00051 -0.00175 0.00000 -0.00018 -0.00701 0.00086 0.00000 -0.00800 0.00465 0.00000 0.01084 0.00000 -0.00282 -0.01633 -0.06919 0.00000 0.04942 -0.03167 -0.00001 -0.00001 -0.11111 0.00001 -0.08103 -0.03615 0.00001 0.00000 0.03206 -0.15699 -0.00003 0.00000 -0.00327 -0.00698 0.00000 0.18817 -0.00005 0.31961 0.49299 -0.46147 -0.49342 -0.00011 0.57837 0.00008 0.32516 0.00006 -0.22741 0.16940 0.00007 1.18203 -0.00020 0.62743 -0.18072 0.48442 -0.00025 0.30312 0.00016 0.03217 -0.00002 0.00022 0.38763 2.99746 0.00017 -0.87563 -0.46334 0.07336 0.00001 -0.08611 -0.08624 -0.00008 0.12712 0.11742 -0.00005 3.85863 0.00021 -0.96830 0.00002 -0.92003 -0.00013 -0.50419 0.06565 -0.00009 -0.49348 -0.00004 -0.08094 0.18966 -0.95189 0.00007 0.11233 -0.00011 1.08275 0.00003 -1.88921 -0.00154 0.20698 0.00004 -0.00011 0.99331 3.70143 0.82006 0.00009 -2.32376 -0.00038 0.11503 0.26957 -0.05254 0.09016 -0.11490 0.00000 -0.07682 0.04174 -0.00001 -0.03695 -0.00001 0.01348 -0.01922 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 13 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13095 0.86130 1.02915 0.88876 1.41782 1.23846 1.29316 0.49380 0.37219 0.40916 1.13095 0.86130 1.02798 0.89341 1.13707 1.41169 1.40029 0.30863 0.49643 0.47910 1.13095 0.86130 1.02915 0.88876 1.41785 1.24019 1.29140 0.49379 0.37344 0.40792 1.17417 0.81418 0.72094 0.72732 0.87692 0.96092 0.87972 0.09359 0.28754 0.15213 1.17435 0.81403 0.75443 0.36538 0.87323 0.93247 0.80101 -0.10017 -0.20981 0.14869 1.17470 0.81390 0.83391 0.18807 0.81462 0.71040 0.83615 0.07665 0.08157 0.08398 1.17437 0.81404 0.75487 0.53128 0.91118 0.93361 0.78147 0.08914 0.15948 0.22645 1.17437 0.81404 0.75487 0.53128 0.91126 0.93347 0.78153 0.08965 0.15854 0.22687 1.17439 0.81413 0.75735 0.50587 0.90709 0.94070 0.77246 0.03909 0.09400 0.21586 1.17439 0.81413 0.75735 0.50587 0.90702 0.94082 0.77242 0.03853 0.09492 0.21550 1.17439 0.81415 0.75684 0.52044 0.92589 0.91764 0.77538 0.15714 -0.03347 0.22834 0.50185 0.24303 0.50186 0.24303 0.51876 0.23720 0.51876 0.23720 0.51862 0.24778 0.51862 0.24778 0.51871 0.24510 -2.5104 0.0017 1.9028 3.1501 -65.1492 -57.3496 -63.9684 0.0031 5.6042 -0.0092 -2.9935 4.8061 -1.8126 0.0031 5.6042 -0.0092 -32.9631 -0.0898 -1.4404 -5.3167 -0.0958 -10.3615 11.9748 -0.0275 1.9279 0.0336 -1652.2476 -349.0864 -197.8565 -1.0298 23.8999 -0.8928 0.1817 -7.8002 0.2777 -319.8132 -321.6502 -99.7686 0.0030 7.7550 -0.4089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.08080959999995 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18FFFCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s1s2s3s4;s5;s5;s7;s8;s9s10;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.267654 0.000000 2.268585 2.267663 0.000000 2.451485 2.430968 2.451521 0.000000 3.011606 3.795191 3.011476 1.522597 0.000000 1.414633 1.419975 1.414633 1.524511 2.548998 0.000000 4.046428 4.636576 3.290609 2.551488 1.416910 3.399510 0.000000 3.290068 4.636397 4.045680 2.551492 1.416911 3.399109 2.443916 0.000000 5.035446 5.960824 4.450282 3.851663 2.455908 4.645553 1.412531 2.823581 0.000000 4.449973 5.960689 5.034761 3.851680 2.455931 4.645263 2.823618 1.412533 2.445857 0.000000 5.206253 6.526565 5.206009 4.362364 2.839779 5.160442 2.449151 2.449132 1.414088 1.414089 0.000000 2.690143 2.624869 3.358652 1.103989 2.180169 2.120385 3.420212 2.709867 4.600091 4.099152 4.873123 0.000000 3.358642 2.624772 2.690382 1.103989 2.180158 2.120417 2.709669 3.420346 4.099005 4.600207 4.873112 1.782167 0.000000 4.397054 4.511879 3.078023 2.755228 2.179688 3.459024 1.096497 3.438491 2.176629 3.920099 3.441194 3.747113 2.509133 0.000000 3.076768 4.511530 4.395963 2.755212 2.179675 3.458304 3.438483 1.096498 3.920063 2.176628 3.441179 2.509472 3.747318 4.345848 0.000000 5.938586 6.725407 5.040000 4.726067 3.446007 5.453155 2.175867 3.919099 1.095524 3.440007 2.180092 5.549159 4.800522 2.502478 5.015581 0.000000 5.039375 6.725177 5.937652 4.726076 3.446025 5.452701 3.919134 2.175871 3.440016 1.095523 2.180108 4.800722 5.549318 5.015616 2.502478 4.347559 0.000000 6.195065 7.601793 6.194798 5.457997 3.935412 6.221884 3.442345 3.442340 2.180782 2.180797 1.095633 5.948660 5.948643 4.346175 4.346183 2.513290 2.513337 0.000000 2.4657413 0.6280641 0.5728494 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= 122 122 122 122 122 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 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= 3240 NPrTT= 16905 LenC2= 3056 LenP2D= 11041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -607.702953361211 -607.755654584006 -0.052701222795 -607.886709796613 -0.131055212607 -607.891538695222 -0.004828898609 -607.893715352788 -0.002176657566 -607.894264793210 -0.000549440422 -607.894271765400 -0.000006972190 -607.894227603805 0.000044161595 -607.894227700352 -0.000000096547 -607.894227844991 -0.000000144639 -607.894227876375 -0.000000031384 -607.894227878957 -0.000000002582 -607.894227879301 -0.000000000345 -607.894227879316 -0.000000000015 -607.894227879311 0.000000000005 -607.894227879 15 6.058775074208e+02 -2.659468010559e+03 8.311037041852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082304. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.87683090e-01 6.81191273e-04 7.48614384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018959081 -0.062337085 -0.032995981 0.061253217 0.000214744 0.040193194 -0.019150585 0.062079176 -0.033366823 0.002720197 0.000048351 0.016135349 0.005547053 0.000019680 0.004612003 -0.017733707 0.000063454 0.030475152 0.001545235 0.004601958 0.000403527 0.001559902 -0.004585319 0.000429832 -0.004919600 0.009847734 -0.002337749 -0.004893528 -0.009882138 -0.002285391 -0.009526996 -0.000026932 -0.003505309 0.002870840 0.002830708 -0.008786213 0.002878610 -0.002869141 -0.008767831 0.002868823 0.003804523 0.001282801 0.002881946 -0.003787729 0.001305365 -0.002197032 0.003688430 -0.000679848 -0.002184008 -0.003699921 -0.000656960 -0.004561286 -0.000010493 -0.001455118 0.062337085 0.018408268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.913093961782 -607.913132471322 -0.000038509540 -607.913130172415 0.000002298907 -607.913136422910 -0.000006250495 -607.913128461835 0.000007961075 -607.913128563116 -0.000000101282 -607.913128637793 -0.000000074677 -607.913128736754 -0.000000098961 -607.913128740623 -0.000000003869 -607.913128740687 -0.000000000064 -607.913128740711 -0.000000000024 -607.913128741 11 6.050637046836e+02 -2.633745202308e+03 8.188247040014e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081350. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 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 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 -24.303575 -24.303572 -24.302997 -10.151847 -9.946267 -9.935525 -9.919059 -9.919033 -9.918128 -9.917944 -9.917697 -1.188524 -1.112194 -1.110902 -0.795989 -0.746801 -0.686744 -0.675569 -0.604035 -0.560224 -0.548580 -0.519173 -0.516864 -0.490127 -0.465260 -0.431038 -0.421354 -0.391747 -0.389430 -0.387114 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135.438903 135.435175 6.050637046835D+02 PT295.900S 2018-03-29T01:54:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F C C C C C C C C H H H H H H H -0.134744 -0.146827 -0.134744 -0.687422 0.446396 0.386059 -0.375910 -0.375890 -0.220935 -0.220938 -0.236748 0.255115 0.255117 0.244037 0.244042 0.233597 0.233598 0.236198 0.00000 -9.93552 -9.91906 -9.91903 -9.91813 -9.91794 -9.91770 -1.18852 -1.11219 -1.11090 -0.79599 -0.74680 -0.68674 -0.67557 -0.60404 -0.56022 -0.54858 -0.51917 -0.51686 -0.49013 -0.46526 -0.43104 -0.42135 -0.39175 -0.38943 -0.38711 -0.38500 -0.37642 -0.35715 -0.35256 -0.35124 -0.34377 -0.32938 -0.31584 -0.31151 -0.23777 -0.23601 -0.05386 -0.04981 0.03261 0.04042 0.04449 0.07656 0.09203 0.10821 0.12125 0.12899 0.13530 0.14130 0.14977 0.15111 0.17780 0.21113 0.21978 0.25348 0.25421 0.26988 0.28781 0.29330 0.29710 0.30927 0.31281 0.33618 0.33765 0.34438 0.35976 0.37868 0.38746 0.38991 0.40691 0.40995 0.42566 0.46073 0.46107 0.47837 0.51541 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 13 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13103 0.86125 1.03157 0.90795 1.41185 1.20009 1.29810 0.49935 0.39012 0.43097 1.13103 0.86125 1.03078 0.91106 1.13192 1.40571 1.37171 0.34630 0.50255 0.47946 1.13103 0.86125 1.03158 0.90795 1.41177 1.20220 1.29606 0.49931 0.39133 0.42980 1.17419 0.81417 0.72570 0.71428 0.87013 0.96770 0.87646 0.08430 0.29772 0.14256 1.17438 0.81407 0.75375 0.38688 0.86263 0.92522 0.79787 -0.09742 -0.22387 0.15686 1.17497 0.81382 0.83048 0.25956 0.78561 0.67625 0.79699 0.07409 0.07808 0.08160 1.17441 0.81406 0.75461 0.54699 0.90464 0.92748 0.77585 0.08499 0.15285 0.22900 1.17441 0.81406 0.75461 0.54699 0.90473 0.92733 0.77592 0.08547 0.15191 0.22939 1.17442 0.81416 0.75696 0.51852 0.89927 0.93445 0.76916 0.04146 0.09219 0.21929 1.17442 0.81416 0.75696 0.51852 0.89918 0.93458 0.76911 0.04091 0.09309 0.21896 1.17443 0.81417 0.75683 0.53281 0.92003 0.90962 0.77001 0.15465 -0.03127 0.23104 0.50623 0.23508 0.50623 0.23509 0.51537 0.24648 0.51537 0.24646 0.51549 0.25408 0.51549 0.25408 0.51540 0.25205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F C C C C C C C C H H H H H H H -0.162280 -0.171770 -0.162273 -0.667199 0.449633 0.428551 -0.364878 -0.364812 -0.219872 -0.219885 -0.232332 0.258692 0.258681 0.238151 0.238168 0.230432 0.230437 0.232555 0.00000 -1.01202419e+00 7.45367763e-04 7.24312545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5723 0.0019 1.8410 3.1632 -65.1248 -57.4716 -64.5049 0.0039 5.6037 -0.0093 -2.7577 4.8955 -2.1378 0.0039 5.6037 -0.0093 -36.0075 -0.0841 -3.1121 -6.2462 -0.0963 -11.7286 11.8559 -0.0311 1.8198 0.0320 -1703.0384 -362.6269 -202.4748 -1.0489 17.5658 -0.8908 0.1763 -14.6560 0.2599 -330.2149 -332.0723 -102.8678 -0.0056 6.4262 -0.4201 0 -607.9131287 7.289E-9 1.251E-4 -2.0502964,3.6397002,-1.5894038,0.0028705,4.1662304,-0.0069264 C01 [X(C8H7F3)] -1.0120242 0.0007454 0.7243125 @ -0.000021565 -0.000222090 -0.000116315 0.000425712 0.000002073 0.000276173 -0.000021443 0.000216288 -0.000116531 0.000359264 0.000000562 -0.000144067 -0.000092956 0.000000237 -0.000031406 -0.000471153 0.000002968 -0.000101981 0.000034203 0.000042072 0.000074675 0.000034407 -0.000042602 0.000072217 -0.000036976 -0.000029221 -0.000058225 -0.000036654 0.000029130 -0.000057869 -0.000010083 -0.000000121 0.000004661 -0.000052058 0.000075986 0.000085665 -0.000051773 -0.000075234 0.000084735 -0.000028355 -0.000059579 0.000014556 -0.000028418 0.000060052 0.000014694 -0.000010631 -0.000033278 -0.000008287 -0.000010469 0.000032857 -0.000007887 0.000018948 -0.000000101 0.000015191 153.08080959999995 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18FFFCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s1s2s3s4;s5;s5;s7;s8;s9s10;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000285373 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7F3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 153.08080959999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18FFFCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s1s2s3s4;s5;s5;s7;s8;s9s10;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5661.inp" -scrdir="/scratch/" chk=000285373-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 000285373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1 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 (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| 0.000475 0.000125 0.007581 0.002873 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.191022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 601.9436734263 124 292 124 41 41 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 0 153.08080959999995 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18FFFCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s1s2s3s4;s5;s5;s7;s8;s9s10;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.267654 0.000000 2.268585 2.267663 0.000000 2.451485 2.430967 2.451521 0.000000 3.011606 3.795190 3.011476 1.522597 0.000000 1.414634 1.419974 1.414633 1.524511 2.548998 0.000000 4.046428 4.636575 3.290609 2.551488 1.416910 3.399509 0.000000 3.290068 4.636397 4.045681 2.551492 1.416911 3.399109 2.443916 0.000000 5.035445 5.960824 4.450282 3.851663 2.455908 4.645552 1.412531 2.823581 0.000000 4.449973 5.960688 5.034762 3.851680 2.455930 4.645263 2.823618 1.412533 2.445857 0.000000 5.206252 6.526564 5.206009 4.362364 2.839779 5.160441 2.449151 2.449132 1.414087 1.414089 0.000000 2.690144 2.624869 3.358652 1.103989 2.180169 2.120385 3.420212 2.709867 4.600091 4.099152 4.873123 0.000000 3.358643 2.624772 2.690383 1.103989 2.180158 2.120417 2.709669 3.420346 4.099004 4.600207 4.873112 1.782167 0.000000 4.397054 4.511879 3.078023 2.755229 2.179688 3.459024 1.096497 3.438491 2.176629 3.920099 3.441194 3.747113 2.509133 0.000000 3.076768 4.511530 4.395964 2.755212 2.179676 3.458304 3.438484 1.096498 3.920063 2.176628 3.441179 2.509472 3.747318 4.345849 0.000000 5.938585 6.725406 5.039999 4.726067 3.446007 5.453154 2.175867 3.919098 1.095524 3.440007 2.180091 5.549158 4.800522 2.502478 5.015581 0.000000 5.039375 6.725176 5.937652 4.726076 3.446024 5.452701 3.919134 2.175871 3.440015 1.095523 2.180107 4.800722 5.549318 5.015616 2.502479 4.347558 0.000000 6.195065 7.601793 6.194798 5.457998 3.935413 6.221884 3.442345 3.442341 2.180782 2.180798 1.095634 5.948660 5.948643 4.346176 4.346184 2.513290 2.513338 0.000000 C8H7F3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.08080959999995 AuxInfo=1/0/N:11,9,10,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:18FFFCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s1s2s3s4;s5;s5;s7;s8;s9s10;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.4657411 0.6280642 0.5728494 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= 3240 NPrTT= 16905 LenC2= 3056 LenP2D= 11041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -607.716445086495 -607.748155950980 -0.031710864484 -607.899740411320 -0.151584460340 -607.910422896054 -0.010682484733 -607.912408823434 -0.001985927380 -607.913113870696 -0.000705047262 -607.913130244453 -0.000016373757 -607.913131064566 -0.000000820113 -607.913128589177 0.000002475389 -607.913128813648 -0.000000224470 -607.913128787244 0.000000026404 -607.913128832873 -0.000000045629 -607.913128833355 -0.000000000482 -607.913128833423 -0.000000000068 -607.913128833450 -0.000000000027 -607.913128833 15 6.050637183675e+02 -2.633745241953e+03 8.188247213261e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31081554. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31073481. 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= 7750 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= 5.97D-15 1.75D-09 XBig12= 1.66D+02 8.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 3.42D+01 9.23D-01. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 3.06D-01 9.97D-02. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 1.98D-04 3.99D-03. 40 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 1.84D-08 1.89D-05. 6 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 4.07D-12 3.96D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 1.07D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 264 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.147 0.002 88.228 -16.194 0.001 50.955 179.113 0.004 182.440 -39.462 0.004 82.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438S 2018-03-29T01:56:33.000+02:00 -24.30357 -24.30357 -24.30300 -10.15185 -9.94627 -9.93552 -9.91906 -9.91903 -9.91813 -9.91794 -9.91770 -1.18852 -1.11219 -1.11090 -0.79599 -0.74680 -0.68674 -0.67557 -0.60404 -0.56022 -0.54858 -0.51917 -0.51686 -0.49013 -0.46526 -0.43104 -0.42135 -0.39175 -0.38943 -0.38711 -0.38500 -0.37642 -0.35715 -0.35256 -0.35123 -0.34377 -0.32938 -0.31584 -0.31151 -0.23777 -0.23601 -0.05386 -0.04981 0.03261 0.04042 0.04449 0.07656 0.09203 0.10821 0.12125 0.12899 0.13530 0.14130 0.14977 0.15111 0.17780 0.21113 0.21978 0.25348 0.25421 0.26988 0.28781 0.29330 0.29710 0.30927 0.31281 0.33618 0.33765 0.34438 0.35976 0.37869 0.38746 0.38992 0.40692 0.40995 0.42565 0.46073 0.46107 0.47837 0.51541 0.51613 0.59376 0.60851 0.61270 0.64578 0.69928 0.71830 0.75951 0.76993 0.79279 0.86416 0.89104 0.89380 0.90495 0.90663 0.94704 0.95898 0.96281 1.00856 1.01439 1.08266 1.09865 1.10382 1.11959 1.16843 1.18110 1.20764 1.29551 1.30595 1.47537 1.82654 1.83206 2.10462 22.22631 22.34107 22.52054 22.54088 22.59863 22.63995 22.65828 22.76329 52.91729 52.92242 53.03027 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 C C C C C C C C H H H H H H H -0.162278 -0.171767 -0.162270 -0.667196 0.449637 0.428537 -0.364882 -0.364813 -0.219871 -0.219883 -0.232337 0.258693 0.258682 0.238153 0.238169 0.230433 0.230436 0.232556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F C C C C C C C C -0.162278 -0.171767 -0.162270 -0.149820 0.449637 0.428537 -0.126729 -0.126645 0.010562 0.010553 0.000219 0.00000 1.00494492e+00 -3.08123768e-04 7.34101009e-01 1.03146890e+02 2.21467201e-03 8.82283145e+01 -1.61938996e+01 5.27735390e-04 5.09554075e+01 -18.3278 -9.3058 -5.4222 -0.0004 -0.0001 0.0011 19.8799 58.8640 82.6240 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 13.5660 58.8601 82.6200 219.8167 267.2426 284.9033 364.3944 400.9879 445.9024 465.9874 470.9800 554.7580 616.3628 617.1272 700.4031 732.9843 786.5325 821.5358 851.4206 876.6895 922.0434 976.4749 990.7750 998.7027 1009.0951 1023.0419 1026.9921 1091.8146 1175.1293 1190.5185 1199.5348 1216.3040 1244.4949 1329.7793 1338.0004 1386.3963 1443.2248 1450.5616 1486.0851 1597.9413 1617.0672 3028.8281 3090.3147 3125.2132 3127.3394 3139.4966 3151.6638 3167.6106 5.1268 6.9024 7.1232 5.6325 7.4075 10.5731 2.1460 2.7909 8.1092 6.8368 4.7606 6.3929 5.8940 6.2631 1.9912 2.5098 2.8554 4.2354 1.2561 2.6503 1.4489 1.3964 5.9908 1.3405 2.1446 7.6195 2.2128 1.5411 1.0529 1.1281 7.5756 2.4349 1.4687 1.2595 1.6005 7.9365 2.1729 1.0932 2.3361 6.1150 6.1697 1.0600 1.1022 1.0854 1.0884 1.0921 1.0965 1.1017 0.0006 0.0141 0.0286 0.1604 0.3117 0.5056 0.1679 0.2644 0.9500 0.8747 0.6222 1.1592 1.3193 1.4054 0.5755 0.7945 1.0407 1.6842 0.5365 1.2001 0.7258 0.7845 3.4648 0.7878 1.2866 4.6986 1.3751 1.0824 0.8567 0.9420 6.4223 2.1224 1.3402 1.3122 1.6882 8.9879 2.6666 1.3552 3.0397 9.1996 9.5054 5.7296 6.2019 6.2460 6.2720 6.3423 6.4168 6.5132 0.2772 0.3693 1.3926 1.5590 0.0163 1.3986 0.9620 0.0043 0.6947 1.2623 4.3392 30.7337 20.8116 0.0283 40.0895 71.5507 1.4517 10.5306 1.3309 53.2350 7.8143 0.6152 2.1195 2.0465 75.7236 231.9609 4.0645 31.8982 0.1829 2.7363 184.6090 12.9136 50.6090 1.8259 36.6011 0.0003 10.9753 17.9260 14.0187 0.8441 1.4363 11.4273 2.7532 4.3551 1.1137 14.7196 35.2966 15.3591 9 9 9 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.03 0.14 0.15 0.00 -0.08 0.00 0.03 0.14 -0.15 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.09 -0.05 0.20 -0.09 -0.05 -0.20 0.09 -0.03 0.20 -0.09 -0.03 -0.20 0.00 -0.01 0.00 0.00 -0.15 0.08 0.00 -0.15 -0.08 0.16 -0.06 0.36 -0.16 -0.06 -0.36 0.16 -0.02 0.36 -0.16 -0.02 -0.36 0.00 0.01 0.00 0.25 -0.07 -0.03 0.00 0.28 0.00 -0.25 -0.07 0.03 0.00 -0.23 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.12 -0.06 0.01 -0.12 -0.06 -0.01 0.13 0.08 0.01 -0.13 0.08 -0.01 0.00 0.15 0.00 0.00 -0.34 0.15 0.00 -0.34 -0.15 0.22 -0.11 0.02 -0.22 -0.11 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