Gaussian 09 GINC-KIMIK2077 CBGUSER 000285371 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 115.0840032 0 1 AuxInfo=1/0/N:9,7,8,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18FCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1820.inp" -scrdir="/scratch/" chk=000285371.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 000285371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 6 3 6 10 11 4 5 7 12 8 13 14 15 9 16 9 17 18 1.3739 1.505 1.5309 1.1119 1.1102 1.4034 1.4031 1.3975 1.0874 1.3973 1.0888 1.1063 1.1071 1.3983 1.0887 1.3987 1.0889 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 10 2 2 4 3 3 7 3 3 8 1 1 1 2 2 14 4 4 9 5 5 9 7 7 8 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 6 10 11 10 11 11 4 5 5 7 12 12 8 13 13 2 14 15 14 15 15 9 16 16 9 17 17 8 18 18 111.8419 110.2382 110.397 110.3611 109.095 104.6642 120.0911 120.2857 119.6229 120.0618 120.1808 119.7574 120.0542 120.0267 119.9173 109.6311 106.3815 106.5652 111.7943 112.2549 109.9117 120.2338 119.8233 119.9429 120.2527 119.7967 119.9506 119.7744 120.1219 120.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 4 4 16 16 5 5 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 5 4 5 4 5 1 14 15 1 14 15 1 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 8 18 8 18 7 18 7 18 -92.1724 87.6499 144.6466 -35.531 29.4992 -150.6785 -78.7652 163.5172 39.4658 44.3461 -73.3715 162.5771 158.8165 41.0989 -82.9525 179.9951 0.0077 0.1716 -179.8158 -179.945 -0.4377 -0.1218 179.3854 -0.0733 179.939 179.9142 -0.0735 -0.0266 179.8934 -179.5343 0.3857 -0.0755 179.9932 179.9122 -0.0192 0.1255 -179.9432 -179.7944 0.137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2628 NPrTT= 13419 LenC2= 2543 LenP2D= 9419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.05D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00405 0.01548 0.02053 0.02079 0.02093 0.02104 0.02111 0.02117 0.02120 0.02131 0.04241 0.05357 0.05965 0.06130 0.09700 0.13221 0.15650 0.15988 0.16000 0.16001 0.16020 0.16040 0.17053 0.21875 0.21976 0.22031 0.23081 0.23572 0.25065 0.30241 0.32168 0.32452 0.32646 0.33013 0.33086 0.34947 0.34981 0.35074 0.35113 0.35390 0.38757 0.41621 0.41783 0.45187 0.45707 0.45890 0.49008 RFO step: Lambda=-2.69690355D-08. 1 2 0.00112171 0.00000074 0.00000065 0.00000014 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 2.78114 2.87818 2.89898 2.09279 2.09393 2.68015 2.68442 2.67274 2.07411 2.66893 2.06920 2.08935 2.08745 2.67065 2.07119 2.67373 2.07128 2.07087 1.99755 1.93246 1.91571 1.87694 1.87384 1.86151 2.10442 2.10877 2.06999 2.11025 2.08610 2.08683 2.10447 2.08192 2.09674 1.91393 1.84851 1.85873 1.94452 1.95996 1.93275 2.09502 2.09213 2.09604 2.10082 2.08937 2.09300 2.08582 2.09855 2.09882 -1.98557 1.15076 2.17294 -0.97392 0.12239 -3.02447 -1.24448 2.99800 0.81837 0.91033 -1.13039 2.97317 2.90774 0.86703 -1.31260 3.13433 -0.01125 -0.00212 3.13549 -3.13296 -0.00223 0.00347 3.13421 0.00007 3.13898 -3.13753 0.00137 -0.00281 3.13908 -3.13345 0.00844 0.00065 3.14005 -3.13824 0.00115 0.00070 -3.13869 -3.14119 0.00260 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00009 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00017 -0.00002 -0.00004 -0.00011 -0.00020 0.00020 -0.00004 0.00009 -0.00005 0.00001 0.00002 -0.00003 0.00006 -0.00015 0.00010 0.00007 -0.00004 0.00007 -0.00014 0.00000 0.00004 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00156 -0.00134 -0.00152 -0.00130 -0.00173 -0.00151 -0.00077 -0.00068 -0.00063 -0.00076 -0.00067 -0.00062 -0.00068 -0.00059 -0.00054 0.00025 0.00021 0.00003 -0.00001 -0.00021 -0.00013 0.00001 0.00009 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00011 -0.00008 0.00004 0.00007 -0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00006 -0.00002 -0.00009 0.00010 -0.00002 0.00000 0.00005 -0.00004 -0.00005 -0.00002 0.00001 0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00006 0.00002 -0.00016 0.00013 0.00006 -0.00014 0.00016 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00011 0.00011 -0.00011 0.00003 -0.00002 0.00011 0.00001 0.00005 -0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00015 -0.00034 0.00010 -0.00010 0.00005 -0.00015 0.00000 -0.00007 -0.00022 -0.00019 -0.00026 -0.00041 -0.00013 -0.00020 -0.00035 -0.00014 0.00003 0.00006 0.00022 0.00008 0.00010 -0.00011 -0.00010 0.00014 0.00003 -0.00003 -0.00014 -0.00002 0.00004 -0.00004 0.00002 -0.00027 -0.00013 -0.00016 -0.00002 0.00022 0.00007 0.00016 0.00001 -0.00004 -0.00009 0.00019 -0.00004 -0.00001 0.00007 -0.00002 -0.00009 0.00000 0.00000 0.00007 -0.00001 -0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00018 -0.00008 -0.00003 -0.00027 -0.00007 0.00026 -0.00017 0.00024 -0.00007 0.00001 0.00003 -0.00004 0.00008 -0.00017 0.00010 -0.00004 0.00006 -0.00004 -0.00011 -0.00002 0.00015 0.00004 0.00004 -0.00008 -0.00003 -0.00005 0.00008 -0.00002 -0.00005 0.00007 -0.00170 -0.00168 -0.00142 -0.00140 -0.00168 -0.00166 -0.00077 -0.00076 -0.00086 -0.00095 -0.00093 -0.00103 -0.00081 -0.00079 -0.00089 0.00011 0.00024 0.00009 0.00021 -0.00013 -0.00003 -0.00010 -0.00001 0.00008 0.00002 -0.00004 -0.00011 -0.00005 0.00004 -0.00015 -0.00006 -0.00024 -0.00006 -0.00018 0.00000 0.00022 0.00005 0.00013 -0.00005 2.78110 2.87809 2.89917 2.09275 2.09392 2.68021 2.68440 2.67265 2.07411 2.66893 2.06927 2.08933 2.08744 2.67068 2.07119 2.67369 2.07126 2.07086 1.99773 1.93239 1.91568 1.87667 1.87377 1.86177 2.10424 2.10901 2.06992 2.11026 2.08613 2.08679 2.10455 2.08175 2.09684 1.91389 1.84857 1.85870 1.94441 1.95994 1.93291 2.09505 2.09217 2.09596 2.10079 2.08932 2.09308 2.08580 2.09849 2.09889 -1.98727 1.14908 2.17151 -0.97532 0.12071 -3.02613 -1.24525 2.99724 0.81751 0.90938 -1.13132 2.97214 2.90694 0.86624 -1.31349 3.13444 -0.01101 -0.00203 3.13570 -3.13309 -0.00226 0.00337 3.13420 0.00015 3.13900 -3.13757 0.00127 -0.00286 3.13912 -3.13359 0.00839 0.00042 3.13999 -3.13842 0.00115 0.00093 -3.13865 -3.14105 0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.005150 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.360447e-08 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 6 3 6 10 11 4 5 7 12 8 13 14 15 9 16 9 17 18 1.4717 1.5231 1.5341 1.1075 1.1081 1.4183 1.4205 1.4144 1.0976 1.4123 1.095 1.1056 1.1046 1.4132 1.096 1.4149 1.0961 1.0959 -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 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 3 3 3 6 6 10 2 2 4 3 3 7 3 3 8 1 1 1 2 2 14 4 4 9 5 5 9 7 7 8 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 6 10 11 10 11 11 4 5 5 7 12 12 8 13 13 2 14 15 14 15 15 9 16 16 9 17 17 8 18 18 114.4512 110.722 109.762 107.5407 107.3629 106.6568 120.5741 120.8236 118.6016 120.9083 119.5246 119.5667 120.5774 119.2854 120.1343 109.66 105.9115 106.4976 111.4128 112.2975 110.7386 120.0356 119.87 120.0941 120.3679 119.7121 119.92 119.5088 120.2378 120.2533 -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 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 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 4 4 16 16 5 5 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 5 4 5 4 5 1 14 15 1 14 15 1 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 8 18 8 18 7 18 7 -113.765 65.9337 124.5 -55.8013 7.0123 -173.2891 -71.3033 171.7725 46.8889 52.1578 -64.7664 170.35 166.6014 49.6772 -75.2064 179.5838 -0.6446 -0.1214 179.6502 -179.5054 -0.1276 0.1991 179.5769 0.0043 179.8502 -179.7672 0.0787 -0.1608 179.8562 -179.5333 0.4837 0.0374 179.9116 -179.8082 0.066 0.0403 -179.8338 -179.9767 -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 0 115.0840032 AuxInfo=1/0/N:9,7,8,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18FCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|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 1.13092 0.86144 1.01760 0.91798 1.40763 1.12362 1.41412 0.49364 0.34078 0.49718 1.17422 0.81417 0.72369 0.68693 0.87701 0.93477 0.88648 0.09112 0.25510 0.13888 1.17438 0.81399 0.75891 0.36247 0.89256 0.92236 0.78086 -0.12286 -0.21536 0.15742 1.17436 0.81405 0.75264 0.52844 0.91090 0.93073 0.78831 0.08840 0.19522 0.23357 1.17437 0.81403 0.75436 0.53242 0.91623 0.92713 0.78410 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AuxInfo=1/0/N:9,7,8,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18FCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.457332 0.000000 3.112046 1.523070 0.000000 4.410821 2.555141 1.418272 0.000000 3.099788 2.560250 1.420535 2.440975 0.000000 1.471715 1.534072 2.570478 3.620344 3.221409 0.000000 5.391333 3.859800 2.464274 1.414352 2.825012 4.822767 0.000000 4.378756 3.859117 2.460449 2.818100 1.412337 4.526482 2.443143 0.000000 5.382099 4.373307 2.850262 2.449212 2.452966 5.196070 1.413247 1.414877 0.000000 2.612251 1.107456 2.177119 3.308631 2.850442 2.145666 4.522112 4.194612 4.880743 0.000000 3.385250 1.108061 2.165360 2.628816 3.463536 2.143764 4.040403 4.624095 4.859445 1.777004 0.000000 4.891169 2.757011 2.179538 1.097571 3.437307 3.818744 2.176471 3.915652 3.440556 3.562119 2.366619 0.000000 2.517506 2.759231 2.176837 3.432888 1.094976 3.107460 3.919967 2.178626 3.444876 2.766607 3.822634 4.341762 0.000000 2.068952 2.194141 3.521653 4.483086 4.259985 1.105634 5.774358 5.598949 6.247322 2.531301 2.432023 4.480910 4.065608 0.000000 2.075925 2.204423 2.775803 3.539761 3.434677 1.104629 4.620752 4.536349 5.041888 3.085073 2.612860 3.707594 3.514363 1.818675 0.000000 6.395012 4.732622 3.453464 2.178472 3.921021 5.703064 1.096027 3.438735 2.179886 5.430197 4.717498 2.501796 5.015977 6.594925 5.416225 0.000000 4.828189 4.733878 3.450129 3.914166 2.174996 5.254866 3.437347 1.096075 2.179523 4.943545 5.592560 5.011723 2.505323 6.322043 5.288410 4.346372 0.000000 6.379917 5.469164 3.946118 3.443721 3.446118 6.258263 2.181285 2.182921 1.095857 5.956390 5.934424 4.346534 4.350465 7.320758 6.046659 2.514683 2.513712 0.000000 3.4990653 1.0106054 0.8325030 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13419 LenC2= 2544 LenP2D= 9386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.09D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -409.429537287802 -409.482131063956 -0.052593776154 -409.563513148226 -0.081382084270 -409.563220899523 0.000292248703 -409.564618930045 -0.001398030522 -409.564698305871 -0.000079375826 -409.564709933120 -0.000011627249 -409.564727744453 -0.000017811333 -409.564727854593 -0.000000110140 -409.564727869628 -0.000000015035 -409.564727891938 -0.000000022310 -409.564727893594 -0.000000001655 -409.564727893710 -0.000000000116 -409.564727893725 -0.000000000016 -409.564727893723 0.000000000003 -409.564727894 15 4.079214458795e+02 -1.790553936330e+03 5.563837832342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335204. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09630986e-01 6.94868095e-01 1.79856807e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010400203 -0.062417707 -0.009428148 0.002512786 0.007868739 0.009197877 0.007393300 0.001950379 0.007429223 0.000429070 0.003108472 -0.001044340 0.002748370 -0.004772250 0.001315420 -0.000651776 0.046273897 0.005651997 -0.006173943 0.008413974 -0.004287390 -0.003917420 -0.010176619 -0.000374453 -0.009259419 -0.002090320 -0.002711389 0.003150987 -0.000236248 -0.005699606 -0.000357356 -0.000136466 -0.003589990 0.002773531 0.005936795 0.000706445 0.003296105 -0.002746356 0.001876418 -0.000447838 0.004962917 0.001187141 -0.001320741 0.005761791 0.002534857 -0.003245643 0.003763954 -0.001492088 -0.001959039 -0.004522390 0.000131370 -0.005371174 -0.000942561 -0.001403344 0.062417707 0.011540088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -409.573024400263 -409.573047230995 -0.000022830732 -409.573047078334 0.000000152661 -409.573047452734 -0.000000374400 -409.573047470642 -0.000000017909 -409.573047473567 -0.000000002925 -409.573047473955 -0.000000000387 -409.573047473972 -0.000000000018 -409.573047473971 0.000000000001 -409.573047474 9 4.074385726604e+02 -1.779450413258e+03 5.511912865797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18334469. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 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 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 -24.239192 -9.973294 -9.915742 -9.912874 -9.905765 -9.905158 -9.904376 -9.903853 -9.899701 -1.055760 -0.777184 -0.719505 -0.671627 -0.657644 -0.576162 -0.544096 -0.521967 -0.461274 -0.433724 -0.429661 -0.406551 -0.398088 -0.383783 -0.370356 -0.355526 -0.342431 -0.317911 -0.305956 -0.297478 -0.280612 -0.275192 -0.224050 -0.218312 -0.037273 -0.035990 0.034164 0.087974 0.097649 0.108901 0.112316 0.130648 0.138613 0.144335 0.157841 0.165866 0.171566 0.182163 0.195604 0.223496 0.233944 0.256253 0.271461 0.274252 0.282789 0.302496 0.308872 0.324793 0.344336 0.351556 0.355468 0.367858 0.372310 0.393228 0.402108 0.408848 0.420739 0.423934 0.442920 0.467189 0.490736 0.498517 0.523670 0.571731 0.609390 0.626284 0.630559 0.660391 0.711050 0.753878 0.816439 0.894437 0.908424 0.918216 0.945842 0.960640 0.985578 0.989029 1.025998 1.038812 1.080607 1.100251 1.109553 1.129038 1.178093 1.248664 1.312603 1.323032 1.483035 1.844798 22.297601 22.475660 22.545391 22.555598 22.628338 22.661297 22.676392 22.777218 52.944226 37.169916 15.960603 15.956193 15.956027 15.955995 15.955311 15.956263 15.956073 15.954867 3.671071 1.484425 1.537200 1.605110 1.675962 1.625979 1.430984 1.455310 1.007424 1.633928 1.301822 1.627196 1.621115 1.480380 1.194552 1.418385 1.428822 1.172643 1.748845 1.433570 2.615275 2.384716 1.138784 1.204541 1.376914 1.408307 2.356371 1.350144 1.264791 1.211387 1.343573 1.094122 1.189783 1.088779 1.311223 1.272475 1.422291 1.318896 1.302928 0.902951 1.081240 1.220699 1.191435 1.183513 1.448674 1.336858 1.483920 1.460243 1.465353 2.210498 1.817162 2.070273 1.725915 1.743601 1.853396 1.626943 1.777920 1.727225 2.375972 2.033777 1.789343 1.615716 1.798574 2.152782 2.046275 2.138233 3.232365 1.827235 2.805730 2.475920 2.964165 3.033263 2.950835 3.032840 3.147340 2.972046 3.240419 3.251851 2.988534 3.054603 2.790205 2.657951 2.795798 2.623566 2.600245 2.746239 2.691557 2.683322 2.916412 6.098604 57.410093 57.402199 57.405729 57.405872 57.398698 57.383901 57.394659 57.381345 135.446524 4.074385726604D+02 PT719.700S 2018-03-29T02:00:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F C C C C C C C C H H H H H H H H H -0.204912 -0.582364 0.475283 -0.416601 -0.391341 -0.195155 -0.223372 -0.224428 -0.245690 0.235091 0.203999 0.236585 0.249199 0.189237 0.204724 0.228159 0.229418 0.232168 0.00000 -9.90516 -9.90438 -9.90385 -9.89970 -1.05576 -0.77718 -0.71950 -0.67163 -0.65764 -0.57616 -0.54410 -0.52197 -0.46127 -0.43372 -0.42966 -0.40655 -0.39809 -0.38378 -0.37036 -0.35553 -0.34243 -0.31791 -0.30596 -0.29748 -0.28061 -0.27519 -0.22405 -0.21831 -0.03727 -0.03599 0.03416 0.08797 0.09765 0.10890 0.11232 0.13065 0.13861 0.14433 0.15784 0.16587 0.17157 0.18216 0.19560 0.22350 0.23394 0.25625 0.27146 0.27425 0.28279 0.30250 0.30887 0.32479 0.34434 0.35156 0.35547 0.36786 0.37231 0.39323 0.40211 0.40885 0.42074 0.42393 0.44292 0.46719 0.49074 0.49852 0.52367 0.57173 0.60939 0.62628 0.63056 0.66039 0.71105 0.75388 0.81644 0.89444 0.90842 0.91822 0.94584 0.96064 0.98558 0.98903 1.02600 1.03881 1.08061 1.10025 1.10955 1.12904 1.17809 1.24866 1.31260 1.32303 1.48303 1.84480 22.29760 22.47566 22.54539 22.55560 22.62834 22.66130 22.67639 22.77722 52.94423 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 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 -24.23919 -9.97329 -9.91574 -9.91287 -9.90576 -9.90516 -9.90438 -9.90385 -9.89970 -1.05576 -0.77718 -0.71950 -0.67163 -0.65764 -0.57616 -0.54410 -0.52197 -0.46127 -0.43372 -0.42966 -0.40655 -0.39809 -0.38378 -0.37036 -0.35553 -0.34243 -0.31791 -0.30596 -0.29748 -0.28061 -0.27519 -0.22405 -0.21831 -0.03727 -0.03599 0.03416 0.08797 0.09765 0.10890 0.11232 0.13065 0.13861 0.14433 0.15784 0.16587 0.17157 0.18216 0.19560 0.22350 0.23394 0.25625 0.27146 0.27425 0.28279 0.30250 0.30887 0.32479 0.34434 0.35156 0.35547 0.36786 0.37231 0.39323 0.40211 0.40885 0.42074 0.42393 0.44292 0.46719 0.49074 0.49852 0.52367 0.57173 0.60939 0.62628 0.63056 0.66039 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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 H 1S 2S 11 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|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 1.13100 0.86141 1.01944 0.93433 1.41183 1.08182 1.41464 0.51081 0.36731 0.51550 1.17423 0.81419 0.72463 0.67720 0.86934 0.92396 0.89810 0.08670 0.23378 0.16294 1.17442 0.81404 0.75718 0.38765 0.88522 0.91845 0.77131 -0.11589 -0.24413 0.18184 1.17441 0.81407 0.75253 0.54852 0.90562 0.92702 0.77498 0.09170 0.19534 0.24798 1.17440 0.81405 0.75379 0.55437 0.91766 0.92624 0.76647 0.10149 0.12478 0.23483 1.17456 0.81416 0.76482 0.59276 0.95224 0.60748 0.95833 0.14082 0.03572 0.15307 1.17442 0.81416 0.75627 0.51492 0.90998 0.92628 0.76593 0.07117 0.04861 0.23532 1.17442 0.81415 0.75628 0.52016 0.90436 0.93575 0.76219 -0.00247 0.12929 0.23002 1.17442 0.81418 0.75543 0.53018 0.92334 0.91026 0.76852 0.14554 -0.01842 0.23920 0.50752 0.25394 0.50984 0.28458 0.51685 0.25575 0.51365 0.22728 0.51610 0.28264 0.51351 0.27510 0.51627 0.25899 0.51605 0.25843 0.51598 0.25616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F C C C C C C C C H H H H H H H H H -0.248075 -0.565076 0.469909 -0.432170 -0.368078 -0.193968 -0.217073 -0.224156 -0.242661 0.238541 0.205577 0.227406 0.259066 0.201257 0.211389 0.224738 0.225517 0.227857 0.00000 -3.50433349e-02 8.40337762e-01 5.89520771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0891 2.1359 0.1498 2.1430 -49.4241 -49.9452 -55.1695 6.7895 2.6781 -0.8712 2.0888 1.5677 -3.6566 6.7895 2.6781 -0.8712 -15.2238 -0.1286 -8.0742 -11.4314 17.4369 -7.5128 7.1061 -1.1387 -1.8343 -1.0323 -1150.7911 -355.6084 -119.9677 73.6856 -6.0247 28.1668 -10.3598 -35.3231 -10.0379 -268.8595 -227.5412 -91.3453 -8.0417 -4.0177 6.3808 0 -409.5730475 3.201E-9 2.684E-5 1.5529729,1.1655833,-2.7185563,5.0478547,1.9910879,-0.6477136 C01 [X(C8H9F1)] -0.0350433 0.8403378 0.0589521 @ -0.000010961 0.000003326 0.000008570 -0.000069027 0.000048545 0.000046329 0.000063220 -0.000066622 0.000032009 -0.000037005 0.000015234 -0.000009486 -0.000050816 0.000036918 -0.000016216 0.000065997 -0.000015686 -0.000037600 0.000049928 0.000027638 0.000000172 -0.000021569 0.000008780 -0.000007600 0.000001740 -0.000026256 0.000012488 -0.000000302 -0.000018584 -0.000024249 0.000002166 -0.000001083 -0.000021750 0.000002495 0.000002509 -0.000012422 0.000017758 -0.000005871 0.000015276 -0.000006819 -0.000006832 0.000009837 -0.000008852 -0.000021981 0.000003174 -0.000001342 -0.000001375 -0.000009160 0.000003152 0.000007591 0.000009002 0.000000237 0.000013750 0.000001626 115.0840032 AuxInfo=1/0/N:9,7,8,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18FCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000285371 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H9F)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.0840032 0 1 AuxInfo=1/0/N:9,7,8,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18FCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5989.inp" -scrdir="/scratch/" chk=000285371-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 000285371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 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| 0.000183 0.000050 0.118075 0.040223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.463968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 411.2475112598 108 252 108 33 33 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 0 115.0840032 AuxInfo=1/0/N:9,7,8,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18FCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.457332 0.000000 3.112045 1.523070 0.000000 4.410821 2.555140 1.418272 0.000000 3.099788 2.560250 1.420535 2.440975 0.000000 1.471714 1.534072 2.570478 3.620344 3.221409 0.000000 5.391333 3.859800 2.464275 1.414353 2.825012 4.822767 0.000000 4.378756 3.859117 2.460450 2.818101 1.412337 4.526483 2.443143 0.000000 5.382099 4.373307 2.850263 2.449212 2.452965 5.196070 1.413246 1.414878 0.000000 2.612250 1.107456 2.177119 3.308630 2.850442 2.145666 4.522112 4.194612 4.880743 0.000000 3.385250 1.108062 2.165360 2.628816 3.463536 2.143764 4.040403 4.624096 4.859445 1.777004 0.000000 4.891168 2.757011 2.179538 1.097571 3.437307 3.818744 2.176470 3.915652 3.440555 3.562119 2.366619 0.000000 2.517506 2.759231 2.176837 3.432888 1.094976 3.107459 3.919967 2.178627 3.444876 2.766606 3.822634 4.341762 0.000000 2.068952 2.194142 3.521653 4.483086 4.259985 1.105634 5.774358 5.598950 6.247322 2.531301 2.432023 4.480911 4.065608 0.000000 2.075924 2.204423 2.775802 3.539760 3.434677 1.104628 4.620752 4.536349 5.041888 3.085072 2.612860 3.707594 3.514363 1.818675 0.000000 6.395012 4.732622 3.453463 2.178472 3.921020 5.703063 1.096027 3.438735 2.179886 5.430197 4.717498 2.501795 5.015977 6.594925 5.416225 0.000000 4.828189 4.733878 3.450129 3.914167 2.174996 5.254866 3.437348 1.096075 2.179523 4.943545 5.592561 5.011723 2.505324 6.322044 5.288411 4.346372 0.000000 6.379916 5.469164 3.946119 3.443721 3.446117 6.258263 2.181285 2.182920 1.095857 5.956389 5.934424 4.346533 4.350466 7.320758 6.046659 2.514683 2.513712 0.000000 C8H9F C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.0840032 AuxInfo=1/0/N:9,7,8,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18FCC3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s3;s3;s1s2;s4;s5;s7s8;s2;s2;s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 3.4990655 1.0106054 0.8325030 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= 2628 NPrTT= 13419 LenC2= 2544 LenP2D= 9386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.09D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -409.447780983090 -409.495798603579 -0.048017620489 -409.570345893568 -0.074547289989 -409.570195500188 0.000150393380 -409.573006002723 -0.002810502535 -409.573038789731 -0.000032787009 -409.573051293299 -0.000012503567 -409.573039976463 0.000011316836 -409.573040054063 -0.000000077600 -409.573040062133 -0.000000008070 -409.573040102879 -0.000000040746 -409.573040106110 -0.000000003231 -409.573040106149 -0.000000000039 -409.573040106166 -0.000000000016 -409.573040106167 -0.000000000001 -409.573040106 15 4.074386002171e+02 -1.779450489455e+03 5.511913378724e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18334649. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18330403. 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= 5886 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= 4.34D-15 1.75D-09 XBig12= 1.73D+02 8.47D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 3.79D+01 1.05D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 1.63D-01 7.08D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 2.18D-05 7.11D-04. 30 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 4.21D-09 7.66D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 3.67D-13 5.85D-08. 1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 2.34D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 250 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.445 4.106 88.682 -9.198 3.372 47.184 182.395 3.254 180.210 -24.955 10.329 72.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363S 2018-03-29T02:02:04.000+02:00 -24.23919 -9.97329 -9.91574 -9.91286 -9.90576 -9.90516 -9.90438 -9.90386 -9.89970 -1.05576 -0.77719 -0.71950 -0.67163 -0.65764 -0.57616 -0.54410 -0.52197 -0.46128 -0.43372 -0.42965 -0.40655 -0.39809 -0.38378 -0.37036 -0.35552 -0.34243 -0.31791 -0.30596 -0.29748 -0.28061 -0.27519 -0.22405 -0.21831 -0.03727 -0.03599 0.03417 0.08798 0.09765 0.10891 0.11232 0.13066 0.13861 0.14434 0.15785 0.16587 0.17157 0.18217 0.19561 0.22351 0.23395 0.25627 0.27148 0.27428 0.28279 0.30251 0.30887 0.32479 0.34434 0.35156 0.35548 0.36786 0.37230 0.39321 0.40213 0.40885 0.42074 0.42393 0.44290 0.46721 0.49072 0.49854 0.52368 0.57173 0.60936 0.62625 0.63054 0.66032 0.71104 0.75391 0.81645 0.89444 0.90843 0.91823 0.94586 0.96065 0.98558 0.98904 1.02599 1.03882 1.08064 1.10026 1.10956 1.12907 1.17811 1.24867 1.31261 1.32304 1.48303 1.84480 22.29760 22.47567 22.54539 22.55560 22.62834 22.66130 22.67639 22.77722 52.94422 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F C C C C C C C C H H H H H H H H H -0.248082 -0.565004 0.470118 -0.432125 -0.368363 -0.193928 -0.217057 -0.224174 -0.242634 0.238510 0.205539 0.227383 0.259107 0.201232 0.211366 0.224745 0.225525 0.227843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F C C C C C C C C -0.248082 -0.120955 0.470118 -0.204742 -0.109256 0.218670 0.007687 0.001351 -0.014791 0.00000 1.03753145e-01 -8.36652943e-01 -8.92423124e-03 1.04444516e+02 4.10585993e+00 8.86823727e+01 -9.19808756e+00 3.37195394e+00 4.71844578e+01 -15.8527 -0.0010 0.0003 0.0006 2.2233 13.5004 25.4163 99.6763 137.9821 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 25.2656 99.5775 137.9725 264.6159 303.0534 403.8902 415.3916 485.2656 566.2725 617.2012 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