Gaussian 09 GINC-KIMIK2075 CBGUSER 000084853 EM64L-G09RevD.01 14-Jun-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 157.10080319999997 0 1 AuxInfo=1/0/N:8,9,10,11,4,5,7,12,6,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20FO1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19818.inp" -scrdir="/scratch/" chk=000084853.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 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 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 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 6 4 5 6 5 13 14 15 16 7 8 9 10 17 11 18 12 19 12 20 1.3394 1.2278 1.4332 1.4332 1.3861 1.4768 1.0803 1.0801 1.08 1.0805 1.4907 1.3949 1.3949 1.3948 1.0862 1.3948 1.0867 1.3949 1.086 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 4 5 3 3 5 5 13 3 3 4 4 15 2 2 3 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 6 13 14 13 14 14 15 16 15 16 16 3 7 7 8 9 9 10 17 17 11 18 18 12 19 19 12 20 20 10 11 11 122.396 122.4055 115.6832 113.2441 119.2379 119.1238 116.8926 113.2519 115.352 119.1717 119.2449 116.9969 125.2403 120.0647 114.6949 119.9933 120.0088 119.9979 120.0003 122.4986 117.5012 119.9978 121.3133 118.6888 120.0019 120.0619 119.9362 120.0056 120.0335 119.961 120.0123 119.9911 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 4 4 5 5 13 13 14 14 2 2 3 3 6 6 9 9 6 6 8 8 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 20 3 3 3 3 3 3 3 3 4 4 4 4 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 4 4 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 14 15 16 2 7 2 7 15 16 15 16 8 9 8 9 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 10 2.3577 -136.4756 136.4367 -2.1803 -30.0014 149.9115 45.2085 -134.8786 -154.869 0.4145 -0.0138 155.2697 179.9142 -0.1626 -0.0036 179.9196 179.9232 -0.0613 -0.0001 -179.9845 -179.923 0.0512 0.0002 179.9744 0.0048 -179.9844 179.99 0.0009 -0.0051 179.9791 -179.9799 0.0043 -179.938 -0.0097 0.0512 179.9795 179.9381 0.0098 -0.046 -179.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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= 3916 NPrTT= 20376 LenC2= 3654 LenP2D= 13008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.29D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00743 0.00989 0.01546 0.01776 0.02142 0.02155 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02774 0.03870 0.04000 0.04472 0.05324 0.11242 0.12250 0.12615 0.14767 0.15980 0.15995 0.16001 0.16207 0.18608 0.22000 0.22290 0.23573 0.24993 0.25045 0.25383 0.28076 0.32044 0.33290 0.34818 0.35202 0.35278 0.35292 0.35423 0.35931 0.35993 0.36054 0.37315 0.37866 0.42334 0.42441 0.45596 0.46470 0.46493 0.46499 0.49903 0.53116 0.87486 RFO step: Lambda=-8.26770023D-06. 1 2 3 0.00277805 0.00000564 0.00000000 0.00000779 0.00000720 0.00000720 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 A32 A33 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 2.65938 2.39933 2.78873 2.81629 2.66312 2.90475 2.07216 2.06854 2.07019 2.07335 2.83310 2.68403 2.68392 2.66454 2.06725 2.66170 2.06833 2.65823 2.06673 2.65915 2.06668 2.17529 2.25438 2.03861 2.02520 2.06769 2.08556 2.00995 2.03036 2.05521 2.08667 2.05356 2.01256 2.11767 2.14058 2.02309 2.13896 2.05739 2.08673 2.10343 2.08831 2.09109 2.10666 2.06320 2.11330 2.06170 2.12757 2.09388 2.05953 2.12814 2.09551 2.06646 2.06845 2.14825 0.20301 -2.25760 2.37997 -0.11725 0.57938 -2.62576 1.98652 -1.21862 -2.61185 -0.02097 -0.00107 2.58982 2.88556 -0.24064 -0.19157 2.96541 -3.13506 -0.02241 -0.00911 3.10354 3.13909 0.00562 0.01241 -3.12106 -0.00100 3.13136 -3.11360 0.01876 -0.00540 3.13929 3.12783 -0.01066 -3.14031 0.00833 0.01033 -3.12421 -3.13968 -0.00515 -0.00113 3.13341 0.00018 -0.00192 -0.00003 0.00048 0.00014 -0.00049 -0.00015 -0.00014 -0.00013 -0.00016 0.00037 -0.00018 -0.00026 0.00002 -0.00008 0.00003 -0.00004 -0.00010 -0.00004 -0.00015 -0.00004 0.00035 0.00026 -0.00023 -0.00016 -0.00013 -0.00030 0.00039 0.00000 -0.00013 -0.00011 0.00005 0.00010 0.00027 -0.00004 -0.00022 -0.00008 0.00003 0.00005 -0.00003 0.00022 -0.00020 -0.00001 0.00012 -0.00011 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00006 0.00004 -0.00010 -0.00007 -0.00008 -0.00006 0.00009 -0.00009 0.00006 -0.00005 0.00007 -0.00002 0.00011 0.00009 0.00008 -0.00008 -0.00008 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00128 -0.00053 0.00028 0.00169 0.00112 0.00018 -0.00014 -0.00036 -0.00015 -0.00008 -0.00038 -0.00017 -0.00011 -0.00004 -0.00011 -0.00013 -0.00005 -0.00037 -0.00014 -0.00027 -0.00014 0.00178 0.00131 -0.00109 -0.00087 -0.00159 0.00017 0.00179 0.00019 0.00006 0.00102 -0.00099 -0.00007 0.00081 0.00026 -0.00100 -0.00057 0.00028 0.00030 -0.00009 -0.00003 0.00012 -0.00018 -0.00009 0.00026 -0.00037 0.00038 0.00000 -0.00028 0.00041 -0.00013 -0.00027 -0.00036 0.00062 0.00227 0.00182 -0.00283 -0.00309 -0.00190 -0.00067 -0.00050 0.00074 -0.00073 -0.00084 0.00055 0.00044 0.00212 0.00138 0.00084 0.00010 -0.00079 -0.00090 -0.00004 -0.00015 0.00054 0.00058 -0.00017 -0.00012 0.00017 -0.00004 0.00029 0.00007 0.00024 0.00015 0.00019 0.00010 -0.00014 -0.00010 0.00007 0.00011 -0.00007 -0.00011 0.00003 -0.00002 -0.00039 -0.00206 -0.00046 0.00026 -0.00056 -0.00111 -0.00023 -0.00012 -0.00024 -0.00038 0.00165 -0.00024 -0.00054 0.00017 -0.00017 0.00023 -0.00005 0.00007 0.00001 -0.00013 0.00003 0.00063 -0.00017 0.00000 -0.00080 -0.00019 -0.00232 0.00196 -0.00071 -0.00154 -0.00052 0.00085 0.00103 0.00022 0.00012 -0.00022 0.00024 -0.00017 -0.00008 -0.00002 0.00145 -0.00144 0.00008 0.00085 -0.00094 0.00032 -0.00039 0.00007 0.00029 -0.00033 0.00004 0.00035 0.00025 -0.00060 -0.00045 -0.00285 -0.00029 0.00121 0.00161 0.00362 0.00137 0.00338 -0.00038 0.00257 -0.00091 0.00204 -0.00060 -0.00009 -0.00264 -0.00213 -0.00012 -0.00058 -0.00064 -0.00110 0.00015 -0.00015 0.00064 0.00034 0.00009 0.00022 0.00051 0.00064 -0.00010 -0.00010 0.00022 0.00022 0.00022 0.00048 0.00009 0.00035 -0.00022 -0.00048 -0.00022 -0.00048 0.00089 -0.00259 -0.00017 0.00196 0.00056 -0.00095 -0.00038 -0.00048 -0.00039 -0.00046 0.00127 -0.00041 -0.00065 0.00013 -0.00028 0.00010 -0.00011 -0.00030 -0.00012 -0.00040 -0.00011 0.00237 0.00110 -0.00109 -0.00168 -0.00178 -0.00216 0.00375 -0.00052 -0.00148 0.00049 -0.00014 0.00096 0.00103 0.00038 -0.00122 -0.00033 0.00012 0.00022 -0.00011 0.00142 -0.00132 -0.00010 0.00077 -0.00067 -0.00006 -0.00001 0.00007 0.00001 0.00008 -0.00009 0.00008 -0.00011 0.00003 0.00181 -0.00103 -0.00312 -0.00189 -0.00032 0.00293 0.00089 0.00414 -0.00110 0.00173 -0.00036 0.00247 0.00152 0.00129 -0.00180 -0.00203 -0.00091 -0.00149 -0.00068 -0.00126 0.00069 0.00043 0.00047 0.00022 0.00026 0.00018 0.00080 0.00071 0.00015 0.00005 0.00041 0.00032 0.00008 0.00038 0.00016 0.00047 -0.00028 -0.00059 -0.00019 -0.00049 2.66027 2.39674 2.78856 2.81825 2.66367 2.90380 2.07178 2.06806 2.06980 2.07289 2.83437 2.68362 2.68326 2.66467 2.06697 2.66180 2.06822 2.65793 2.06661 2.65875 2.06657 2.17766 2.25549 2.03752 2.02352 2.06591 2.08340 2.01370 2.02984 2.05372 2.08716 2.05342 2.01352 2.11870 2.14096 2.02187 2.13863 2.05750 2.08695 2.10331 2.08973 2.08977 2.10656 2.06397 2.11263 2.06164 2.12756 2.09395 2.05955 2.12821 2.09542 2.06654 2.06835 2.14827 0.20482 -2.25863 2.37685 -0.11914 0.57906 -2.62282 1.98741 -1.21448 -2.61295 -0.01924 -0.00143 2.59229 2.88708 -0.23935 -0.19337 2.96339 -3.13597 -0.02390 -0.00979 3.10228 3.13977 0.00605 0.01288 -3.12084 -0.00073 3.13154 -3.11280 0.01947 -0.00526 3.13934 3.12824 -0.01035 -3.14024 0.00871 0.01049 -3.12375 -3.13996 -0.00573 -0.00131 3.13292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001918 0.000242 0.008678 0.002778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.655991e-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 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 6 4 5 6 5 13 14 15 16 7 8 9 10 17 11 18 12 19 12 20 1.4073 1.2697 1.4757 1.4903 1.4093 1.5371 1.0965 1.0946 1.0955 1.0972 1.4992 1.4203 1.4203 1.41 1.0939 1.4085 1.0945 1.4067 1.0937 1.4072 1.0936 -DE/DX = 0.0002|-DE/DX = -0.0019|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A32 A33 4 5 3 3 5 5 13 3 3 4 4 15 2 2 3 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 6 13 14 13 14 14 15 16 15 16 16 3 7 7 8 9 9 10 17 17 11 18 18 12 19 19 12 20 20 10 11 11 124.6348 129.1666 116.804 116.0355 118.4699 119.4937 115.1615 116.3309 117.7546 119.5574 117.6605 115.3114 121.3336 122.6464 115.9144 122.5535 117.8796 119.561 120.5174 119.6514 119.8105 120.7025 118.2127 121.0832 118.1264 121.9009 119.9705 118.0027 121.9333 120.0638 118.3995 118.5137 123.0856 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001 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 6 6 6 6 4 4 5 5 13 13 14 14 2 2 3 3 6 6 9 9 6 6 8 8 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 3 3 3 3 3 3 3 3 4 4 4 4 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 4 4 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 13 14 15 16 2 7 2 7 15 16 15 16 8 9 8 9 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 11.6315 -129.351 136.3623 -6.7182 33.1961 -150.4448 113.8193 -69.8216 -149.6481 -1.2014 -0.0612 148.3855 165.3304 -13.7878 -10.9761 169.9056 -179.6256 -1.284 -0.5217 177.8199 179.8564 0.3218 0.7109 -178.8237 -0.057 179.4139 -178.396 1.0749 -0.3095 179.868 179.2116 -0.6109 -179.9267 0.4773 0.5917 -179.0042 -179.8904 -0.2949 -0.0645 -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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.10080319999997 AuxInfo=1/0/N:8,9,10,11,4,5,7,12,6,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20FO1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.324958 0.000000 6.325614 2.322254 0.000000 7.648634 2.926049 1.433191 0.000000 7.517421 2.992429 1.433173 1.476797 0.000000 5.619921 1.227790 1.386142 2.470657 2.470753 0.000000 4.129177 2.358747 2.422875 3.721005 3.650068 1.490745 0.000000 3.638228 3.607415 2.767619 4.096413 3.977136 2.499380 1.394857 0.000000 3.638009 2.807241 3.707628 4.911987 4.852871 2.499613 1.394901 2.415976 0.000000 2.368306 4.772788 4.162282 5.476870 5.342159 3.781097 2.415939 1.394825 2.789681 0.000000 2.367937 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157.10080319999997 AuxInfo=1/0/N:8,9,10,11,4,5,7,12,6,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20FO1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.444954 0.000000 6.475657 2.336455 0.000000 7.846310 2.984038 1.475733 0.000000 6.909287 3.547965 1.490317 1.537129 0.000000 5.699987 1.269671 1.409260 2.554948 2.619159 0.000000 4.201724 2.431751 2.465836 3.817030 3.333590 1.499213 0.000000 3.697156 3.707502 2.889842 4.293925 3.399921 2.560576 1.420327 0.000000 3.696004 2.867886 3.747041 4.973796 4.603162 2.501235 1.420269 2.454570 0.000000 2.417071 4.880071 4.296802 5.682170 4.681819 3.847557 2.457518 1.410014 2.837120 0.000000 2.418927 4.272137 4.918590 6.214858 5.622336 3.808024 2.458425 2.840290 1.408509 2.473851 0.000000 1.407285 5.066575 5.098645 6.472732 5.616531 4.292796 2.794440 2.415972 2.413536 1.406674 1.407163 0.000000 8.213919 2.823451 2.199910 1.096539 2.274232 2.785421 4.135862 4.873878 5.064794 6.224906 6.375247 6.831576 0.000000 8.644095 3.714488 2.189532 1.094624 2.284235 3.370447 4.641094 4.996498 5.851695 6.393696 7.086511 7.278810 1.849666 0.000000 7.154102 4.479769 2.206691 2.285655 1.095497 3.453430 3.956630 3.640832 5.310284 4.819686 6.186873 5.946346 3.191216 2.616447 0.000000 6.676059 3.769759 2.224351 2.265478 1.097169 2.896385 3.381939 3.517085 4.456732 4.643959 5.394229 5.435716 2.569278 3.180139 1.852470 0.000000 4.584554 4.030146 2.555464 3.868617 2.863342 2.785976 2.179768 1.093941 3.444510 2.172205 3.933909 3.412132 4.644363 4.416442 2.825737 3.216587 0.000000 4.597797 2.517205 4.049049 5.081864 4.997300 2.663299 2.164461 3.435173 1.094513 3.931180 2.184878 3.419152 4.961939 5.966616 5.843705 4.830943 4.332914 0.000000 2.638413 5.855361 4.972253 6.312940 5.179316 4.750363 3.459920 2.194102 3.930334 1.093667 3.453427 2.170691 6.961329 6.938606 5.095635 5.180046 2.531945 5.024507 0.000000 2.642799 4.952133 5.895629 7.137151 6.617016 4.693372 3.460524 3.933568 2.193052 3.454028 1.093638 2.172107 7.193380 8.031288 7.233335 6.323762 5.027157 2.552082 4.338249 0.000000 2.4035485 0.4928113 0.4221137 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3658 LenP2D= 12994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.02D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -576.600048398321 -576.661580983441 -0.061532585120 -576.722675730951 -0.061094747511 -576.369460500702 0.353215230249 -576.759516219570 -0.390055718867 -576.788420555029 -0.028904335460 -576.790511944097 -0.002091389068 -576.790616737363 -0.000104793266 -576.790620372330 -0.000003634967 -576.790623221375 -0.000002849045 -576.790623420148 -0.000000198773 -576.790623460081 -0.000000039933 -576.790623503292 -0.000000043210 -576.790623551582 -0.000000048291 -576.790623557755 -0.000000006173 -576.790623557836 -0.000000000081 -576.790623557856 -0.000000000020 -576.790623557858 -0.000000000002 -576.790623558 18 5.751218180626e+02 -2.649027956151e+03 8.474162801748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78250680e-01 -6.59732092e-01 7.12355766e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046969311 -0.008624062 0.000263015 0.028026068 0.051256843 -0.001280107 -0.050674785 -0.035457393 -0.012333499 0.026988109 0.005416857 -0.028385828 0.020723414 -0.006138196 0.035275163 -0.044854427 -0.010054955 0.001794550 0.023142601 -0.004133944 0.000550045 -0.008172340 -0.015951879 -0.000118759 -0.009337907 0.011475242 0.000544184 -0.006666772 -0.013290542 -0.000032498 -0.008146724 0.013248564 0.000286533 0.041315892 0.006085581 -0.000249546 0.009367217 0.008800078 -0.002564863 0.005603733 -0.006252309 -0.007617431 0.005468076 -0.007609940 0.008015469 0.008810696 0.007758608 0.006299318 0.008442424 0.001920648 -0.000542259 0.005706510 0.003169928 0.000075395 -0.003574335 -0.005379584 -0.000106670 -0.005198138 0.003760454 0.000127789 0.051256843 0.017886014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.820605377521 -576.821502100851 -0.000896723331 -576.821426061334 0.000076039517 -576.821511445791 -0.000085384456 -576.821513633049 -0.000002187259 -576.821533197397 -0.000019564348 -576.821533249933 -0.000000052536 -576.821533254997 -0.000000005064 -576.821533294186 -0.000000039189 -576.821533304029 -0.000000009843 -576.821533304285 -0.000000000256 -576.821533304310 -0.000000000024 -576.821533304317 -0.000000000008 -576.821533304 13 5.741058671217e+02 -2.628831491972e+03 8.379352608116e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -24.283490 -18.747763 -14.038457 -10.012087 -10.004761 -9.962027 -9.953019 -9.934296 -9.933262 -9.931233 -9.929862 -9.928585 -1.112294 -0.961555 -0.904414 -0.804109 -0.718147 -0.703754 -0.669881 -0.588800 -0.580545 -0.569191 -0.519431 -0.499019 -0.474699 -0.463638 -0.442943 -0.415167 -0.401977 -0.401167 -0.389040 -0.373106 -0.364484 -0.357894 -0.349643 -0.328703 -0.323600 -0.316163 -0.311318 -0.252014 -0.237352 -0.231663 -0.210430 -0.089580 -0.060696 -0.010083 0.035110 0.042070 0.062567 0.077702 0.085963 0.098016 0.109176 0.131064 0.137767 0.144764 0.156027 0.163013 0.195421 0.199265 0.203624 0.229021 0.238201 0.244767 0.245875 0.252980 0.265182 0.273310 0.289970 0.300542 0.314524 0.321961 0.331006 0.338743 0.346801 0.351215 0.364632 0.371194 0.373763 0.386700 0.391686 0.411002 0.417183 0.420241 0.441944 0.445977 0.477305 0.484924 0.516289 0.522587 0.530355 0.596889 0.611314 0.619358 0.647933 0.688164 0.700063 0.733996 0.803047 0.818173 0.840192 0.843371 0.874506 0.885673 0.892221 0.898494 0.937120 0.946208 0.958097 0.969212 1.010531 1.042717 1.070573 1.075677 1.095844 1.172491 1.191319 1.207544 1.230030 1.325291 1.362619 1.443979 1.683197 1.916999 22.239420 22.445459 22.458508 22.542183 22.547677 22.558669 22.636699 22.671594 22.752243 31.482474 41.550022 52.979318 37.167869 29.117461 22.045721 15.956823 15.957755 15.957919 15.957376 15.954005 15.954758 15.954452 15.954465 15.954739 3.670260 2.332744 2.095245 1.571975 1.797885 1.639475 1.865913 1.477609 1.591175 1.710463 1.404855 1.424665 2.097049 1.145459 1.582424 1.337671 2.028475 1.252517 2.144166 1.619664 1.527245 1.206404 2.101382 1.902485 1.652039 1.738680 2.067858 1.154738 1.893967 1.822719 2.262383 1.866756 1.399637 1.955392 1.767300 2.291049 1.723003 1.402914 1.289010 1.668933 1.537689 1.440686 1.354427 1.290463 1.461559 1.382212 1.046675 1.061940 1.203666 1.434118 1.257239 1.694042 1.980003 1.570799 1.357196 1.690583 1.267901 1.331686 1.491736 1.763286 1.785383 1.954655 2.379332 1.963588 2.125140 1.718295 1.842444 1.596544 1.918097 2.000027 2.241513 2.233878 2.166941 1.791650 1.631479 1.798632 2.424110 2.214699 2.379788 2.959381 2.732793 2.609315 2.152029 2.229978 2.362835 2.402170 2.296588 2.733164 2.590076 2.648497 2.951982 3.020844 3.069513 2.749985 2.881906 2.926391 2.945597 2.922834 2.796680 2.965008 2.812672 2.578990 3.239558 2.570172 2.622688 2.672070 2.770012 2.792598 4.024810 2.902568 5.183484 6.421506 57.409686 57.407782 57.409306 57.398351 57.407291 57.380345 57.391402 57.397187 57.382363 80.074108 105.844193 135.435125 5.741058671217D+02 PT1072.900S 2017-06-14T14:11:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O N C C C C C C C C C H H H H H H H H -0.162124 -0.195726 -0.169414 -0.438772 -0.449370 0.081002 0.239088 -0.288451 -0.309938 -0.373924 -0.374541 0.323868 0.267357 0.250995 0.250873 0.264559 0.289550 0.278115 0.257409 0.259445 0.00000 -9.96203 -9.95302 -9.93430 -9.93326 -9.93123 -9.92986 -9.92858 -1.11229 -0.96155 -0.90441 -0.80411 -0.71815 -0.70375 -0.66988 -0.58880 -0.58054 -0.56919 -0.51943 -0.49902 -0.47470 -0.46364 -0.44294 -0.41517 -0.40198 -0.40117 -0.38904 -0.37311 -0.36448 -0.35789 -0.34964 -0.32870 -0.32360 -0.31616 -0.31132 -0.25201 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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 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 -24.28349 -18.74776 -14.03846 -10.01209 -10.00476 -9.96203 -9.95302 -9.93430 -9.93326 -9.93123 -9.92986 -9.92858 -1.11229 -0.96155 -0.90441 -0.80411 -0.71815 -0.70375 -0.66988 -0.58880 -0.58054 -0.56919 -0.51943 -0.49902 -0.47470 -0.46364 -0.44294 -0.41517 -0.40198 -0.40117 -0.38904 -0.37311 -0.36448 -0.35789 -0.34964 -0.32870 -0.32360 -0.31616 -0.31132 -0.25201 -0.23735 -0.23166 -0.21043 -0.08958 -0.06070 -0.01008 0.03511 0.04207 0.06257 0.07770 0.08596 0.09802 0.10918 0.13106 0.13777 0.14476 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1.05820 1.01893 0.06365 0.21939 0.25257 1.17430 0.81432 0.75180 0.60511 0.79993 0.95600 0.88418 0.07286 0.18517 0.14946 1.17433 0.81433 0.75171 0.61564 0.84774 0.93980 0.84374 0.13692 0.18084 0.11652 1.17455 0.81396 0.79322 0.28319 0.90025 0.82230 0.76068 0.10372 0.09116 0.16770 1.17435 0.81396 0.75514 0.44853 0.89047 0.91797 0.80165 -0.04250 -0.24557 0.20997 1.17440 0.81402 0.75461 0.55752 0.91900 0.93439 0.75247 0.06914 0.10036 0.21649 1.17441 0.81403 0.75617 0.55986 0.90281 0.95628 0.74277 0.04093 0.16675 0.20348 1.17434 0.81414 0.75012 0.54223 0.90803 0.93287 0.79285 0.06449 0.14752 0.24576 1.17434 0.81414 0.75058 0.54891 0.92959 0.91365 0.78986 0.11017 0.09335 0.23863 1.17457 0.81397 0.78586 0.32042 0.69379 0.96588 0.81446 0.02132 -0.10235 0.18065 0.50921 0.22923 0.51331 0.24127 0.51373 0.24336 0.51127 0.24166 0.51367 0.23167 0.50879 0.21164 0.50920 0.23213 0.50886 0.23016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O N C C C C C C C C C H H H H H H H H -0.199418 -0.242822 -0.145127 -0.393145 -0.421561 0.089249 0.276018 -0.292411 -0.317496 -0.372353 -0.363232 0.331432 0.261560 0.245428 0.242909 0.247067 0.254668 0.279573 0.258676 0.260984 0.00000 7.24823248e-01 -9.21108714e-01 8.61953740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8423 -2.3412 2.1909 3.6980 -67.6508 -65.7454 -73.3241 -8.6700 5.9642 2.4796 1.2560 3.1614 -4.4174 -8.6700 5.9642 2.4796 52.2183 -14.1766 22.8970 -24.3856 -3.2825 3.9095 -7.4734 -4.2893 15.4251 6.4233 -2378.2466 -476.6188 -205.5449 -51.4561 136.5701 -14.0292 71.2346 134.0873 71.5118 -453.5035 -446.6883 -134.4659 45.2385 54.5726 -2.2313 0 -576.8215333 5.293E-9 4.416E-4 0.9337783,2.3504263,-3.2842046,-6.4459541,4.4342125,1.8435307 C01 [X(C9H8F1N1O1)] 0.7248232 -0.9211087 0.8619537 @ -0.000169845 -0.000016586 0.000047782 -0.000610797 -0.001606790 0.000876027 -0.000065921 0.000449634 -0.000053950 0.000319720 -0.000020981 0.000090557 0.000616392 -0.000294606 0.000371437 0.000801253 0.001714108 -0.001370160 -0.000712575 -0.000019121 0.000298198 0.000404027 0.000244053 -0.000074334 0.000364806 -0.000185320 -0.000067634 -0.000075020 0.000021251 -0.000005106 -0.000064928 -0.000114562 0.000021683 0.000209155 0.000074819 -0.000049901 -0.000333503 -0.000096092 0.000128494 -0.000346587 -0.000281415 0.000084130 -0.000020033 0.000124986 -0.000095511 -0.000044495 0.000068996 -0.000225878 -0.000206070 -0.000075783 0.000021846 -0.000114736 0.000007674 0.000027344 0.000026673 0.000031450 -0.000010181 0.000022485 -0.000025716 -0.000014843 157.10080319999997 AuxInfo=1/0/N:8,9,10,11,4,5,7,12,6,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20FO1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000084853 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.10080319999997 0 1 AuxInfo=1/0/N:8,9,10,11,4,5,7,12,6,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20FO1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12370.inp" -scrdir="/scratch/" chk=000084853-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 000084853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.001670 0.000440 0.015061 0.004536 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.060643e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.9688019578 136 320 136 43 43 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 0 157.10080319999997 AuxInfo=1/0/N:8,9,10,11,4,5,7,12,6,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20FO1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.444954 0.000000 6.475658 2.336455 0.000000 7.846311 2.984038 1.475733 0.000000 6.909287 3.547965 1.490316 1.537129 0.000000 5.699988 1.269671 1.409261 2.554949 2.619159 0.000000 4.201725 2.431750 2.465836 3.817030 3.333590 1.499213 0.000000 3.697156 3.707502 2.889842 4.293925 3.399921 2.560576 1.420328 0.000000 3.696005 2.867886 3.747041 4.973796 4.603162 2.501235 1.420269 2.454570 0.000000 2.417072 4.880070 4.296802 5.682170 4.681819 3.847557 2.457518 1.410014 2.837121 0.000000 2.418928 4.272137 4.918590 6.214858 5.622336 3.808024 2.458426 2.840291 1.408510 2.473852 0.000000 1.407286 5.066574 5.098645 6.472732 5.616531 4.292795 2.794440 2.415972 2.413537 1.406674 1.407163 0.000000 8.213920 2.823451 2.199910 1.096539 2.274232 2.785422 4.135862 4.873878 5.064794 6.224906 6.375247 6.831576 0.000000 8.644096 3.714489 2.189533 1.094624 2.284235 3.370448 4.641094 4.996498 5.851695 6.393696 7.086511 7.278809 1.849666 0.000000 7.154102 4.479769 2.206691 2.285656 1.095497 3.453431 3.956631 3.640832 5.310284 4.819685 6.186873 5.946346 3.191217 2.616448 0.000000 6.676059 3.769760 2.224350 2.265479 1.097170 2.896385 3.381940 3.517085 4.456732 4.643959 5.394230 5.435716 2.569279 3.180140 1.852470 0.000000 4.584554 4.030145 2.555464 3.868618 2.863342 2.785976 2.179768 1.093941 3.444510 2.172204 3.933909 3.412131 4.644363 4.416442 2.825737 3.216587 0.000000 4.597798 2.517205 4.049049 5.081864 4.997300 2.663298 2.164461 3.435173 1.094513 3.931181 2.184878 3.419152 4.961939 5.966617 5.843705 4.830943 4.332914 0.000000 2.638413 5.855361 4.972253 6.312941 5.179316 4.750363 3.459920 2.194102 3.930334 1.093667 3.453428 2.170692 6.961329 6.938607 5.095635 5.180046 2.531945 5.024508 0.000000 2.642800 4.952132 5.895629 7.137151 6.617016 4.693371 3.460524 3.933568 2.193051 3.454028 1.093637 2.172107 7.193380 8.031288 7.233335 6.323762 5.027156 2.552083 4.338249 0.000000 C9H8FNO 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 0 157.10080319999997 AuxInfo=1/0/N:8,9,10,11,4,5,7,12,6,1,3,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:20FO1NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.4035481 0.4928112 0.4221136 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3658 LenP2D= 12994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.02D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -576.638035962919 -576.536589865705 0.101446097214 -576.743878211786 -0.207288346081 -576.775816777921 -0.031938566134 -576.818579107045 -0.042762329125 -576.820967087695 -0.002387980650 -576.821427978369 -0.000460890674 -576.821468933858 -0.000040955490 -576.821475254975 -0.000006321116 -576.821526052796 -0.000050797821 -576.821525961945 0.000000090851 -576.821526174247 -0.000000212302 -576.821526187569 -0.000000013322 -576.821526203353 -0.000000015783 -576.821526205197 -0.000000001845 -576.821526205254 -0.000000000056 -576.821526205253 0.000000000000 -576.821526205262 -0.000000000009 -576.821526205 18 5.741059031675e+02 -2.628831559413e+03 8.379353280825e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 4160749568 MDV= 4117274777 LenX= 4117274777 LenY= 4117255840 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= 9316 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= 4160749228 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 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= 6.35D-15 1.59D-09 XBig12= 3.08D+02 9.98D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 9.90D+01 2.44D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 6.29D-01 8.51D-02. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 2.47D-04 1.62D-03. 45 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 3.31D-08 1.53D-05. 4 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 4.61D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 1.94D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.397 -0.892 109.484 -4.757 5.604 53.939 270.462 12.083 247.818 -17.031 18.406 86.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT451.200S 2017-06-14T14:12:14.000+02:00 -24.28349 -18.74776 -14.03846 -10.01209 -10.00476 -9.96203 -9.95302 -9.93429 -9.93326 -9.93123 -9.92986 -9.92858 -1.11229 -0.96156 -0.90442 -0.80411 -0.71815 -0.70375 -0.66988 -0.58880 -0.58054 -0.56919 -0.51943 -0.49902 -0.47470 -0.46364 -0.44294 -0.41517 -0.40197 -0.40117 -0.38904 -0.37311 -0.36448 -0.35789 -0.34964 -0.32870 -0.32360 -0.31616 -0.31132 -0.25201 -0.23735 -0.23166 -0.21043 -0.08958 -0.06069 -0.01008 0.03511 0.04207 0.06258 0.07771 0.08596 0.09802 0.10918 0.13107 0.13777 0.14477 0.15603 0.16302 0.19543 0.19928 0.20363 0.22902 0.23822 0.24477 0.24589 0.25299 0.26519 0.27332 0.28996 0.30053 0.31453 0.32198 0.33101 0.33874 0.34681 0.35123 0.36465 0.37119 0.37378 0.38670 0.39168 0.41100 0.41718 0.42026 0.44195 0.44594 0.47731 0.48490 0.51629 0.52259 0.53035 0.59688 0.61130 0.61935 0.64800 0.68813 0.70006 0.73398 0.80307 0.81819 0.84019 0.84335 0.87451 0.88567 0.89222 0.89849 0.93711 0.94620 0.95810 0.96921 1.01053 1.04274 1.07056 1.07568 1.09584 1.17249 1.19133 1.20756 1.23004 1.32527 1.36262 1.44397 1.68319 1.91701 22.23942 22.44546 22.45851 22.54218 22.54768 22.55867 22.63670 22.67160 22.75225 31.48247 41.55002 52.97932 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 O N C C C C C C C C C H H H H H H H H -0.199425 -0.242795 -0.145151 -0.393063 -0.421617 0.089229 0.275989 -0.292349 -0.317458 -0.372386 -0.363238 0.331419 0.261545 0.245411 0.242916 0.247089 0.254652 0.279545 0.258700 0.260989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O N C C C C C C C C C -0.199425 -0.242795 -0.145151 0.113893 0.068388 0.089229 0.275989 -0.037698 -0.037913 -0.113687 -0.102249 0.331419 0.00000 6.11811480e-01 -1.18465333e+00 5.82262442e-01 1.52396949e+02 -8.91844127e-01 1.09483990e+02 -4.75741105e+00 5.60406804e+00 5.39391336e+01 -5.6868 0.0001 0.0006 0.0008 1.5880 14.4980 53.2291 77.0608 121.9928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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