Gaussian 09 GINC-KIMIK2022 CBGUSER 000198032 EM64L-G09RevD.01 6-Nov-2017 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 232.5466095999999 0 1 AuxInfo=1/0/N:11,12,15,8,9,13,10,14,1,2,3,4,6,7,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:19ClFFFONN2C3C3C3C3C3C3CC3HHHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s5s12;s2s3s4s10;s1s11s13;s6;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20560.inp" -scrdir="/scratch/" chk=000198032.chk nprocshared=4 mem=7GB #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 000198032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 15 14 14 14 13 19 8 10 16 9 10 9 11 12 14 15 17 13 18 15 1.7084 1.334 1.3443 1.3444 1.3685 0.9939 1.4016 1.4126 1.0045 1.3998 1.3506 1.4437 1.4125 1.4121 1.5003 1.3771 1.089 1.3828 1.0874 1.4394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 10 9 6 6 9 7 7 8 6 6 7 8 8 15 9 9 13 5 5 12 2 2 2 3 3 4 1 1 11 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 19 10 16 16 10 9 11 11 8 12 12 7 14 14 15 17 17 13 18 18 12 15 15 3 4 10 4 10 10 11 13 13 111.8724 106.0614 126.5144 127.4241 105.6936 106.0735 131.9943 121.9322 109.5235 130.0914 120.385 112.6479 122.225 125.1271 116.7082 121.4268 121.8649 116.8152 119.8012 123.3836 123.7399 113.6909 122.5692 104.7567 104.7383 115.8227 103.901 113.2194 113.2357 120.3657 118.0441 121.5901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 19 19 10 10 16 16 8 8 16 16 10 10 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 7 7 7 8 8 17 17 9 9 18 18 5 5 12 12 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 8 8 8 10 10 10 10 9 9 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 12 15 9 11 9 11 7 14 7 14 8 12 6 14 7 12 7 12 15 17 15 17 13 18 13 18 2 3 4 2 3 4 1 13 1 13 5 15 5 15 1 11 1 11 -0.0061 179.9967 -0.0057 179.9961 179.9986 0.0004 0.0053 179.9625 -179.9991 -0.0419 -0.0013 179.9997 -0.0025 -179.9582 0.0045 -179.9964 -179.9971 0.002 179.9983 -0.0047 0.0003 179.9973 179.996 0.0007 -0.0029 -179.9982 179.2876 -59.681 58.2678 -0.7607 120.2707 -121.7805 179.9956 -0.0016 -0.0014 -179.9986 -179.9953 0.0016 -0.0001 179.9968 0.0006 179.9978 -179.9966 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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 19 19 19 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= 5253 NPrTT= 27354 LenC2= 4581 LenP2D= 15647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.26D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00760 0.01277 0.01596 0.01659 0.01705 0.01766 0.01856 0.01916 0.01968 0.02006 0.02109 0.02135 0.02153 0.02207 0.10395 0.10626 0.15026 0.16000 0.16003 0.16090 0.18918 0.23293 0.24211 0.24606 0.25000 0.25000 0.25000 0.25000 0.25012 0.25462 0.28279 0.32882 0.34928 0.35119 0.35578 0.37563 0.39056 0.40751 0.41431 0.43077 0.43363 0.45275 0.46894 0.47371 0.48789 0.49196 0.51135 0.51727 0.53176 0.56234 0.59514 RFO step: Lambda=-1.55981917D-05. 1 2 3 0.00175995 0.00000351 0.00000000 0.00000347 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 D41 D42 D43 D44 3.41248 2.63489 2.69851 2.69882 2.64332 1.86932 2.64534 2.64246 1.92709 2.66207 2.53408 2.71495 2.66306 2.67072 2.81986 2.65116 2.06583 2.66095 2.07027 2.71069 1.93489 1.85945 2.22029 2.20344 1.81859 1.83247 2.31844 2.13228 1.92965 2.25438 2.09916 1.98462 2.10299 2.19558 2.03375 2.14992 2.09951 2.06290 2.09850 2.12178 2.15002 2.03240 2.10076 1.87906 1.87981 1.97741 1.82904 1.94617 1.94462 2.07539 2.07027 2.13753 -0.00002 -3.14158 -0.00019 3.14114 -3.13996 0.00137 0.00029 3.13971 3.14008 -0.00369 0.00011 -3.14132 -0.00025 -3.13953 0.00005 3.14150 -3.14131 0.00014 -3.14145 0.00021 -0.00016 3.14150 3.14141 -0.00016 -0.00001 -3.14158 3.12558 -1.03440 1.00254 -0.01847 2.10474 -2.14151 -3.14150 0.00007 0.00002 -3.14159 3.14155 -0.00007 -0.00007 3.14150 0.00000 -3.14157 -3.14157 0.00005 0.00047 -0.00237 0.00020 0.00024 -0.00060 0.00023 -0.00007 0.00043 -0.00034 0.00023 0.00023 0.00007 0.00034 -0.00014 -0.00011 -0.00015 -0.00023 0.00039 -0.00019 -0.00030 0.00024 0.00047 -0.00019 -0.00029 0.00038 -0.00012 0.00023 -0.00012 -0.00008 -0.00006 0.00014 -0.00065 0.00043 0.00022 -0.00020 0.00015 0.00005 -0.00001 -0.00011 0.00012 -0.00001 0.00026 -0.00025 -0.00009 -0.00006 0.00055 0.00004 -0.00021 -0.00027 -0.00034 -0.00010 0.00044 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00002 0.00011 -0.00015 -0.00002 0.00011 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00152 -0.00015 0.00088 0.00089 0.00001 0.00019 0.00011 -0.00008 -0.00015 0.00018 0.00016 0.00051 -0.00020 -0.00037 -0.00179 -0.00024 -0.00014 0.00008 -0.00007 -0.00097 -0.00054 -0.00026 0.00043 -0.00017 -0.00026 0.00011 0.00004 -0.00015 -0.00006 -0.00025 0.00031 0.00047 -0.00051 0.00004 -0.00066 0.00088 -0.00022 -0.00024 0.00039 -0.00016 -0.00012 0.00047 -0.00034 -0.00007 -0.00006 0.00045 -0.00024 -0.00004 -0.00008 -0.00082 -0.00026 0.00108 0.00000 0.00000 -0.00002 -0.00002 0.00008 0.00008 0.00002 -0.00003 -0.00008 -0.00012 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00025 -0.00005 -0.00043 -0.00030 -0.00011 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00173 -0.00402 0.00063 0.00072 -0.00108 0.00041 -0.00025 0.00098 -0.00064 0.00061 0.00040 -0.00003 0.00087 -0.00024 0.00019 -0.00012 -0.00063 0.00100 -0.00051 -0.00064 0.00166 0.00229 -0.00081 -0.00148 0.00178 -0.00084 0.00117 -0.00033 -0.00035 -0.00023 0.00057 -0.00288 0.00188 0.00100 -0.00083 0.00074 0.00009 0.00010 -0.00083 0.00072 -0.00001 0.00118 -0.00117 0.00006 0.00019 0.00277 -0.00086 -0.00106 -0.00131 -0.00133 -0.00032 0.00165 0.00002 0.00000 0.00010 0.00007 0.00055 0.00052 -0.00016 -0.00039 -0.00060 -0.00084 -0.00006 -0.00008 0.00013 0.00038 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00271 -0.00140 -0.00400 -0.00299 -0.00168 -0.00427 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00325 -0.00417 0.00151 0.00161 -0.00107 0.00060 -0.00014 0.00090 -0.00079 0.00078 0.00056 0.00048 0.00067 -0.00060 -0.00160 -0.00036 -0.00077 0.00108 -0.00057 -0.00161 0.00113 0.00202 -0.00038 -0.00165 0.00152 -0.00073 0.00121 -0.00048 -0.00041 -0.00047 0.00089 -0.00241 0.00137 0.00104 -0.00149 0.00162 -0.00013 -0.00013 -0.00043 0.00057 -0.00013 0.00164 -0.00151 -0.00001 0.00013 0.00322 -0.00110 -0.00110 -0.00140 -0.00215 -0.00058 0.00273 0.00002 0.00001 0.00009 0.00005 0.00064 0.00059 -0.00014 -0.00042 -0.00067 -0.00096 -0.00006 -0.00007 0.00012 0.00042 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00296 -0.00146 -0.00442 -0.00329 -0.00178 -0.00475 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 3.41572 2.63072 2.70002 2.70043 2.64226 1.86993 2.64520 2.64336 1.92630 2.66285 2.53464 2.71543 2.66373 2.67011 2.81826 2.65080 2.06506 2.66203 2.06970 2.70908 1.93602 1.86147 2.21992 2.20179 1.82011 1.83174 2.31965 2.13179 1.92924 2.25391 2.10004 1.98221 2.10436 2.19661 2.03226 2.15155 2.09938 2.06277 2.09807 2.12235 2.14989 2.03405 2.09925 1.87905 1.87993 1.98063 1.82794 1.94507 1.94323 2.07324 2.06969 2.14026 0.00000 -3.14157 -0.00010 3.14118 -3.13932 0.00197 0.00015 3.13929 3.13940 -0.00465 0.00006 -3.14138 -0.00013 -3.13911 0.00003 3.14149 -3.14130 0.00016 -3.14141 0.00024 -0.00017 3.14149 3.14139 -0.00017 -0.00004 3.14158 3.12261 -1.03585 0.99812 -0.02176 2.10296 -2.14626 -3.14152 0.00006 0.00002 -3.14159 3.14155 -0.00006 -0.00007 3.14150 0.00003 -3.14155 -3.14155 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002373 0.000317 0.006554 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395200e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 15 14 14 14 13 19 8 10 16 9 10 9 11 12 14 15 17 13 18 15 1.8058 1.3943 1.428 1.4282 1.3988 0.9892 1.3999 1.3983 1.0198 1.4087 1.341 1.4367 1.4092 1.4133 1.4922 1.4029 1.0932 1.4081 1.0955 1.4344 -DE/DX = 0.0005|-DE/DX = -0.0024|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003 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 13 8 8 10 9 6 6 9 7 7 8 6 6 7 8 8 15 9 9 13 5 5 12 2 2 2 3 3 4 1 1 11 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 19 10 16 16 10 9 11 11 8 12 12 7 14 14 15 17 17 13 18 18 12 15 15 3 4 10 4 10 10 11 13 13 110.8611 106.5386 127.2135 126.2478 104.1973 104.993 132.8366 122.1704 110.5607 129.1664 120.2729 113.7103 120.4922 125.7973 116.5253 123.1815 120.2932 118.1956 120.2354 121.5689 123.1872 116.4482 120.3646 107.6622 107.7049 113.2971 104.7964 111.5075 111.4188 118.9112 118.6175 122.4712 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004 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 D41 D42 D43 19 19 10 10 16 16 8 8 16 16 10 10 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 7 7 7 8 8 17 17 9 9 18 18 5 5 12 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 8 8 8 8 10 10 10 10 9 9 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 12 15 9 11 9 11 7 14 7 14 8 12 6 14 7 12 7 12 15 17 15 17 13 18 13 18 2 3 4 2 3 4 1 13 1 13 5 15 5 15 1 11 1 -0.0009 -179.9992 -0.011 179.9739 -179.9063 0.0787 0.0166 179.8919 179.9131 -0.2115 0.0065 -179.9843 -0.0142 -179.8818 0.003 179.9948 -179.9839 0.0079 -179.992 0.0119 -0.0092 179.9947 179.9893 -0.0094 -0.0008 180.0004 179.0823 -59.2665 57.4414 -1.0585 120.5928 -122.6993 -179.9948 0.0039 0.0014 -179.9999 179.9974 -0.0043 -0.0038 179.9944 -0.0001 -179.9988 -179.9985 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.5466095999999 AuxInfo=1/0/N:11,12,15,8,9,13,10,14,1,2,3,4,6,7,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:19ClFFFONN2C3C3C3C3C3C3CC3HHHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s5s12;s2s3s4s10;s1s11s13;s6;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 8.546819 0.000000 8.144177 2.121433 0.000000 8.139960 2.121239 2.117350 0.000000 2.804059 7.813744 8.034191 8.039282 0.000000 5.245522 3.711498 3.035179 3.025223 5.505454 0.000000 5.881733 2.860188 3.464697 3.473856 4.955310 2.299736 0.000000 3.969117 4.637028 4.268882 4.264755 4.127486 1.401563 2.322608 0.000000 4.501439 4.216214 4.445722 4.450531 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-0.03818 0.03181 -0.10117 -0.01165 -0.02418 0.01005 -0.02690 -0.05709 0.05910 0.04638 0.01071 -0.00330 -0.00195 -0.00116 0.00004 -0.00132 0.00427 -0.02034 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97451 1.00951 1.09309 0.91546 1.78704 1.79963 1.80217 0.22789 0.22695 0.22747 0.73157 0.89125 0.91504 0.59282 0.83353 0.94983 1.13096 0.86124 1.03196 0.89040 1.33398 1.19534 1.41554 0.42850 0.32508 0.48965 1.13096 0.86128 1.02852 0.89711 1.36583 1.34498 1.23549 0.45481 0.44945 0.36213 1.13096 0.86128 1.02849 0.89700 1.36577 1.34001 1.24060 0.45487 0.44581 0.36596 1.13227 0.85945 0.94841 0.88934 1.11577 1.04044 1.31442 0.34738 0.24222 0.52081 1.15913 0.83111 0.82869 0.73983 0.97381 1.00119 1.14717 0.11995 0.17361 0.45705 1.15983 0.83023 0.89113 0.77585 0.92476 1.11044 0.86435 -0.03622 0.22885 0.28481 1.17429 0.81401 0.75760 0.30029 0.84155 0.91524 0.84710 -0.12293 -0.06134 0.20802 1.17431 0.81396 0.76166 0.38534 0.88167 0.89270 0.83337 -0.08524 0.07310 0.22132 1.17427 0.81426 0.77028 0.29780 0.87804 0.81979 0.88819 -0.05256 0.13524 0.22526 1.17427 0.81409 0.74319 0.52662 0.89555 0.95036 0.81011 0.01159 0.17626 0.22795 1.17423 0.81411 0.73966 0.56125 0.90229 0.94424 0.82488 0.10238 0.19788 0.25676 1.17437 0.81395 0.77375 0.25333 0.82502 0.90077 0.83489 -0.01124 -0.21007 0.18970 1.17460 0.81383 0.81917 0.26083 0.92973 0.72863 0.73058 0.12023 0.08319 0.07125 1.17429 0.81395 0.74497 0.65614 0.84872 0.90656 0.86371 -0.00613 0.07886 0.26122 0.49158 0.17937 0.51170 0.22104 0.51070 0.22747 0.47847 0.15090 -2.0009 1.3181 0.0029 2.3961 -107.8510 -77.0793 -93.6884 12.9928 0.0171 0.0207 -14.9781 15.7936 -0.8155 12.9928 0.0171 0.0207 96.9488 -28.9386 0.0654 -2.1815 -35.4783 0.0054 33.8991 -10.8048 -0.0632 -0.0498 -4920.9163 -601.9380 -155.8123 194.2144 -0.4442 221.2550 -0.0628 -0.3759 -0.2634 -774.2448 -811.4840 -154.1899 0.0694 -0.2018 29.0990 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.5466095999999 AuxInfo=1/0/N:11,12,15,8,9,13,10,14,1,2,3,4,6,7,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:19ClFFFONN2C3C3C3C3C3C3CC3HHHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s5s12;s2s3s4s10;s1s11s13;s6;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 8.643041 0.000000 8.190406 2.278486 0.000000 8.182269 2.279243 2.262839 0.000000 2.941240 7.835922 8.079664 8.085649 0.000000 5.340068 3.709154 3.001318 2.985218 5.568383 0.000000 5.998048 2.834687 3.501354 3.513182 5.005175 2.293810 0.000000 4.063952 4.638996 4.243990 4.236245 4.198109 1.399853 2.338824 0.000000 4.606374 4.198589 4.443332 4.448598 3.729927 2.250386 1.408706 1.436689 0.000000 6.290096 2.411762 2.414183 2.413047 5.888586 1.398327 1.340978 2.242617 2.170092 0.000000 2.771053 6.043001 5.469625 5.458314 3.719371 2.574500 3.674391 1.409229 2.491180 3.637447 0.000000 4.111924 5.371198 5.796089 5.805073 2.468942 3.595230 2.548848 2.471561 1.413282 3.557747 2.899611 0.000000 2.792822 6.603939 6.731856 6.735425 1.398787 4.169598 3.775539 2.802856 2.420889 4.541827 2.487301 1.408115 0.000000 7.728331 1.394325 1.427989 1.428156 7.360737 2.509894 2.523048 3.664428 3.631222 1.492207 5.014831 4.981432 6.027169 0.000000 1.805805 6.868712 6.578392 6.573468 2.408636 3.759234 4.193033 2.391655 2.800989 4.555257 1.402932 2.466268 1.434437 6.023632 0.000000 5.709850 4.151778 2.974117 2.944212 6.357003 1.019773 3.264593 2.173989 3.247069 2.163690 2.982963 4.548791 4.968573 2.797134 4.324662 0.000000 2.898218 6.640085 5.762705 5.744493 4.578979 2.961400 4.544836 2.206185 3.496850 4.243411 1.093188 3.992506 3.473172 5.470141 2.170373 2.998514 0.000000 4.983302 5.496305 6.264408 6.279554 2.757542 4.429971 2.858364 3.466415 2.181029 4.091944 3.995110 1.095540 2.190485 5.381289 3.469896 5.427557 5.088042 0.000000 3.930350 7.814194 8.295264 8.305756 0.989204 5.991379 5.042068 4.691023 3.931923 6.091197 4.458388 2.534582 1.980050 7.512229 3.254220 6.863276 5.400879 2.402369 0.000000 1.5095247 0.2269010 0.2050365 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= 158 158 158 158 158 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 5253 NPrTT= 27354 LenC2= 4566 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.55D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1250.34514538129 -1250.32910898280 0.016036398486 -1250.52987524572 -0.200766262914 -1250.52349095787 0.006384287848 -1250.57893382075 -0.055442862886 -1250.58210745583 -0.003173635075 -1250.58226203949 -0.000154583662 -1250.58233359779 -0.000071558295 -1250.58233865889 -0.000005061102 -1250.58232612480 0.000012534088 -1250.58232622232 -0.000000097518 -1250.58232625231 -0.000000029987 -1250.58232640955 -0.000000157248 -1250.58232641778 -0.000000008225 -1250.58232642021 -0.000000002430 -1250.58232642028 -0.000000000067 -1250.58232642029 -0.000000000013 -1250.58232642032 -0.000000000035 -1250.58232642 18 1.246826036291e+03 -5.099920796307e+03 1.528825394772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502487. IVT= 103248 IEndB= 103248 NGot= 939524096 MDV= 843350258 LenX= 843350258 LenY= 843322261 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.87229923e-01 5.18595216e-01 1.14613346e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.042191118 0.022953696 0.000006193 0.012338945 -0.065706066 0.000734328 0.013122074 0.038945639 -0.063996549 0.012947236 0.040532861 0.063062872 -0.020575112 -0.020533564 -0.000031860 -0.002073272 -0.024429629 -0.000039960 0.011320666 0.001608113 0.000000405 -0.001826277 -0.002393829 -0.000021215 0.007499506 0.014568158 0.000009253 -0.013347187 -0.005097791 0.000144440 0.023365221 0.008127939 0.000019309 0.017611101 -0.000611438 0.000011637 -0.003359812 0.014365111 0.000014501 -0.039300834 -0.009749920 0.000058893 0.023702125 -0.027382319 -0.000016076 0.005481940 0.012302984 0.000044233 -0.002450721 0.002963715 0.000000507 -0.001362564 -0.005009128 -0.000006196 -0.000901918 0.004545467 0.000005283 0.065706066 0.020834994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1250.60572968878 -1250.60583829957 -0.000108610785 -1250.60581431547 0.000023984101 -1250.60586297848 -0.000048663011 -1250.60586536366 -0.000002385185 -1250.60590266653 -0.000037302872 -1250.60590276587 -0.000000099336 -1250.60590273734 0.000000028531 -1250.60590290407 -0.000000166729 -1250.60590291925 -0.000000015177 -1250.60590291993 -0.000000000680 -1250.60590292002 -0.000000000095 -1250.60590292008 -0.000000000055 -1250.60590292005 0.000000000025 -1250.60590292 14 1.245933967053e+03 -5.068669007293e+03 1.513774481713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502487. IVT= 103248 IEndB= 103248 NGot= 939524096 MDV= 843350258 LenX= 843350258 LenY= 843322261 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718048 -24.323385 -24.317891 -24.317565 -18.817414 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3.509845 2.304573 1.663335 1.711307 1.832638 2.453138 1.956422 1.693913 1.851270 1.965193 1.843940 1.975862 2.699576 2.780447 1.745143 4.130721 1.775038 3.141672 2.018232 1.894416 1.467676 1.958437 1.884009 1.948610 1.920540 1.668501 2.038649 1.692336 1.879169 1.279721 1.276017 1.467467 2.202860 1.406440 2.192714 1.893943 1.450097 2.157446 1.642074 2.273786 2.243253 1.477315 2.273204 1.957700 1.515298 2.420466 1.916775 2.574145 2.211898 1.660590 3.038892 1.660107 2.004310 2.653110 1.866393 2.393564 2.815673 2.288543 3.375013 2.212806 2.724294 2.831149 2.661460 2.657929 2.930320 2.896254 2.866416 3.318518 2.570716 3.058618 3.009779 2.895281 2.641084 3.324381 2.803064 2.892810 3.446282 2.888454 3.002619 3.296986 2.948517 2.998804 2.949265 2.821604 3.436042 3.218347 2.845026 3.640855 3.367566 2.793465 3.037121 3.803579 4.153187 5.064526 6.295330 6.363004 6.474985 16.517009 16.580563 16.510318 34.873498 57.404444 57.407725 57.398637 57.400305 57.406361 57.393223 57.398007 57.383457 80.072000 80.068508 105.845607 135.443150 135.437340 135.431757 561.948532 1.245933967053D+03 PT490.900S Mon Nov 6 02:28:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N N C C C C C C C C H H H H 0.054387 -0.102659 -0.130550 -0.130730 -0.410523 -0.431548 -0.034034 0.326172 0.047790 0.049410 -0.329995 -0.517675 0.455526 0.267959 -0.342296 0.329052 0.267255 0.261830 0.370630 0.00000 -14.09506 -14.03301 -10.17652 -10.01505 -10.00426 -9.99064 -9.98369 -9.96668 -9.95179 -9.94072 -9.19691 -7.02312 -7.00892 -7.00810 -1.20499 -1.13216 -1.12248 -0.99870 -0.98012 -0.85037 -0.82846 -0.78341 -0.73238 -0.71036 -0.66531 -0.61800 -0.59725 -0.58125 -0.55518 -0.53661 -0.53257 -0.51885 -0.49954 -0.45786 -0.44761 -0.43575 -0.43229 -0.40442 -0.40416 -0.40270 -0.38772 -0.37465 -0.37279 -0.37139 -0.36621 -0.35854 -0.33413 -0.32586 -0.30442 -0.29332 -0.27921 -0.25832 -0.23329 -0.21851 -0.10067 -0.04845 -0.03727 -0.03238 0.00076 0.01497 0.03081 0.03637 0.06949 0.08258 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 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0.81412 0.74369 0.53973 0.88639 0.94934 0.80688 0.01491 0.17980 0.23072 1.17427 0.81411 0.74062 0.57389 0.89475 0.93989 0.81502 0.08845 0.19888 0.25769 1.17441 0.81400 0.77093 0.29034 0.81673 0.89153 0.82969 -0.00140 -0.21095 0.19583 1.17484 0.81375 0.80698 0.39249 0.89932 0.69485 0.69855 0.11513 0.07601 0.06968 1.17443 0.81397 0.74016 0.70348 0.81219 0.88643 0.85192 0.01062 0.03047 0.26079 0.48351 0.17757 0.50841 0.22153 0.50776 0.23579 0.48215 0.14971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N N C C C C C C C C H H H H 0.003189 -0.117816 -0.159885 -0.160300 -0.408414 -0.428798 -0.020687 0.337033 0.043271 0.113457 -0.339876 -0.497577 0.428896 0.258397 -0.284459 0.338924 0.270061 0.256452 0.368131 0.00000 -6.14096377e-01 4.31263082e-01 3.40515835e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5609 1.0962 0.0087 1.9073 -110.5365 -77.4613 -94.1976 12.6660 0.0365 0.0325 -16.4714 16.6039 -0.1325 12.6660 0.0365 0.0325 111.3886 -32.6420 0.1023 -1.1584 -38.0499 0.0581 34.8241 -11.9956 -0.0669 -0.0661 -5026.6280 -632.4812 -165.9187 193.3745 -0.0399 233.6477 -0.1098 -0.1023 -0.4127 -792.7128 -826.7924 -161.8546 0.0558 -0.1277 32.4616 0 -1250.6059029 3.368E-9 6.601E-4 -12.2460485,12.3445582,-0.0985097,9.4168835,0.0271271,0.0241626 C01 [X(C8H4Cl1F3N2O1)] -0.6140964 0.4312631 0.0034052 @ -0.000382402 0.000273029 0.000000702 -0.000833263 0.002240922 -0.000028014 0.000000049 0.000153570 -0.000155980 -0.000013697 0.000220757 0.000173496 0.000724301 0.000335799 0.000000193 -0.000704804 -0.000079194 -0.000006701 -0.000268894 0.000147258 -0.000021843 0.000329443 0.000288328 0.000003824 -0.000483074 -0.000184366 0.000000340 0.001442119 0.000384834 0.000033786 -0.000602134 0.000636913 -0.000004093 0.000389879 -0.000311201 -0.000001321 -0.001362538 0.000342575 0.000000944 0.000759144 -0.003016166 -0.000017224 0.001107261 -0.000816752 -0.000000751 -0.000072477 -0.000332411 0.000023340 -0.000041178 -0.000230230 -0.000000531 0.000111714 0.000191465 0.000000028 -0.000099447 -0.000245129 -0.000000194 232.5466095999999 AuxInfo=1/0/N:11,12,15,8,9,13,10,14,1,2,3,4,6,7,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:19ClFFFONN2C3C3C3C3C3C3CC3HHHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s5s12;s2s3s4s10;s1s11s13;s6;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000198032 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H4ClF3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.5466095999999 0 1 AuxInfo=1/0/N:11,12,15,8,9,13,10,14,1,2,3,4,6,7,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:19ClFFFONN2C3C3C3C3C3C3CC3HHHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s5s12;s2s3s4s10;s1s11s13;s6;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29556.inp" -scrdir="/scratch/" chk=000198032-Freq.chk nprocshared=4 mem=7GB #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 000198032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.002999 0.000660 0.050059 0.014053 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.651771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.3546307078 166 388 166 59 59 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.5466095999999 AuxInfo=1/0/N:11,12,15,8,9,13,10,14,1,2,3,4,6,7,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:19ClFFFONN2C3C3C3C3C3C3CC3HHHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s5s12;s2s3s4s10;s1s11s13;s6;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 8.643041 0.000000 8.190406 2.278485 0.000000 8.182270 2.279243 2.262838 0.000000 2.941240 7.835922 8.079664 8.085650 0.000000 5.340068 3.709154 3.001318 2.985218 5.568384 0.000000 5.998048 2.834687 3.501354 3.513182 5.005175 2.293810 0.000000 4.063952 4.638996 4.243990 4.236244 4.198110 1.399853 2.338824 0.000000 4.606374 4.198590 4.443332 4.448598 3.729927 2.250387 1.408707 1.436689 0.000000 6.290097 2.411761 2.414182 2.413047 5.888586 1.398328 1.340978 2.242617 2.170092 0.000000 2.771054 6.043001 5.469624 5.458314 3.719372 2.574500 3.674391 1.409229 2.491179 3.637447 0.000000 4.111924 5.371198 5.796089 5.805073 2.468942 3.595231 2.548848 2.471562 1.413282 3.557748 2.899611 0.000000 2.792822 6.603939 6.731856 6.735426 1.398787 4.169598 3.775539 2.802856 2.420888 4.541828 2.487301 1.408115 0.000000 7.728331 1.394325 1.427988 1.428156 7.360738 2.509894 2.523049 3.664428 3.631223 1.492207 5.014831 4.981432 6.027169 0.000000 1.805805 6.868712 6.578392 6.573467 2.408638 3.759234 4.193033 2.391655 2.800989 4.555258 1.402932 2.466268 1.434437 6.023632 0.000000 5.709850 4.151778 2.974117 2.944212 6.357003 1.019772 3.264592 2.173988 3.247069 2.163691 2.982962 4.548791 4.968572 2.797134 4.324662 0.000000 2.898219 6.640085 5.762705 5.744493 4.578980 2.961401 4.544836 2.206186 3.496850 4.243412 1.093188 3.992506 3.473172 5.470141 2.170373 2.998514 0.000000 4.983302 5.496304 6.264408 6.279554 2.757542 4.429972 2.858364 3.466416 2.181029 4.091945 3.995111 1.095541 2.190485 5.381290 3.469897 5.427557 5.088043 0.000000 3.930350 7.814194 8.295264 8.305756 0.989203 5.991380 5.042068 4.691023 3.931923 6.091197 4.458388 2.534582 1.980051 7.512230 3.254220 6.863275 5.400879 2.402370 0.000000 C8H4ClF3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.5466095999999 AuxInfo=1/0/N:11,12,15,8,9,13,10,14,1,2,3,4,6,7,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:19ClFFFONN2C3C3C3C3C3C3CC3HHHH/rB:;;;;;;s6;s7s8;s6s7;s8;s9;s5s12;s2s3s4s10;s1s11s13;s6;s11;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.5095247 0.2269010 0.2050365 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= 5253 NPrTT= 27354 LenC2= 4566 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.55D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1250.36504480966 -1250.31712181207 0.047922997585 -1250.56040161298 -0.243279800904 -1250.55470251777 0.005699095207 -1250.60171068320 -0.047008165431 -1250.60562841020 -0.003917727006 -1250.60575690165 -0.000128491446 -1250.60581850118 -0.000061599531 -1250.60582365984 -0.000005158653 -1250.60592774635 -0.000104086517 -1250.60592779946 -0.000000053109 -1250.60592789762 -0.000000098162 -1250.60592799629 -0.000000098662 -1250.60592801032 -0.000000014039 -1250.60592801227 -0.000000001943 -1250.60592801239 -0.000000000123 -1250.60592801241 -0.000000000022 -1250.60592801238 0.000000000034 -1250.60592801 18 1.245933962848e+03 -5.068668982354e+03 1.513774460786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502755. IVT= 103516 IEndB= 103516 NGot= 939524096 MDV= 843349990 LenX= 843349990 LenY= 843321993 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= 13861 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98405214. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.05D-14 1.67D-09 XBig12= 5.25D+02 1.44D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.05D-14 1.67D-09 XBig12= 1.28D+02 2.00D+00. 57 vectors produced by pass 2 Test12= 1.05D-14 1.67D-09 XBig12= 7.17D-01 1.92D-01. 57 vectors produced by pass 3 Test12= 1.05D-14 1.67D-09 XBig12= 1.80D-03 4.67D-03. 56 vectors produced by pass 4 Test12= 1.05D-14 1.67D-09 XBig12= 4.69D-07 7.58D-05. 16 vectors produced by pass 5 Test12= 1.05D-14 1.67D-09 XBig12= 8.38D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.67D-09 XBig12= 1.45D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 303 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.594 0.149 113.017 -0.006 0.000 50.899 380.718 1.034 247.644 -0.024 -0.007 79.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.100S Mon Nov 6 02:31:42 2017 -100.71805 -24.32338 -24.31789 -24.31756 -18.81741 -14.09507 -14.03301 -10.17652 -10.01506 -10.00426 -9.99064 -9.98369 -9.96668 -9.95179 -9.94071 -9.19691 -7.02312 -7.00892 -7.00810 -1.20499 -1.13215 -1.12248 -0.99870 -0.98013 -0.85037 -0.82846 -0.78341 -0.73238 -0.71037 -0.66531 -0.61800 -0.59725 -0.58126 -0.55518 -0.53660 -0.53257 -0.51885 -0.49954 -0.45786 -0.44761 -0.43575 -0.43229 -0.40442 -0.40416 -0.40270 -0.38772 -0.37465 -0.37279 -0.37139 -0.36621 -0.35854 -0.33413 -0.32586 -0.30442 -0.29332 -0.27922 -0.25833 -0.23330 -0.21851 -0.10067 -0.04845 -0.03727 -0.03238 0.00076 0.01497 0.03081 0.03637 0.06949 0.08258 0.08475 0.10706 0.12025 0.13893 0.15654 0.17471 0.18210 0.18601 0.21870 0.23144 0.23655 0.26435 0.26933 0.28841 0.30121 0.31241 0.31372 0.31906 0.32538 0.33757 0.34485 0.35477 0.35890 0.36879 0.37089 0.38344 0.39206 0.40535 0.41918 0.43901 0.44169 0.46723 0.47756 0.49433 0.51902 0.53544 0.55481 0.58593 0.58955 0.61655 0.62426 0.64677 0.65787 0.68499 0.70937 0.72135 0.72267 0.74458 0.75763 0.76960 0.79188 0.83550 0.84000 0.86739 0.87911 0.89682 0.93228 0.93626 0.94377 0.95156 0.98369 1.00853 1.03154 1.04894 1.06574 1.07689 1.12607 1.12827 1.15136 1.23755 1.25049 1.33663 1.40615 1.47787 1.70530 1.75279 1.85325 2.18568 5.86405 5.89784 5.90137 8.81528 22.20991 22.35406 22.46208 22.50801 22.54956 22.60858 22.65629 22.74006 31.44711 31.52555 41.49548 52.88087 52.91879 53.04784 217.72012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N N C C C C C C C C H H H H 0.003203 -0.117815 -0.159889 -0.160305 -0.408415 -0.428881 -0.020698 0.337089 0.043274 0.113498 -0.339912 -0.497579 0.428916 0.258424 -0.284489 0.338939 0.270059 0.256452 0.368131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl F F F O N N C C C C C C C C 0.003203 -0.117815 -0.159889 -0.160305 -0.040285 -0.089942 -0.020698 0.337089 0.043274 0.113498 -0.069853 -0.241127 0.428916 0.258424 -0.284489 0.00000 -6.33152621e-01 -4.02885705e-01 -2.92218709e-03 1.94594421e+02 1.48809717e-01 1.13016830e+02 -6.24262387e-03 -1.36582717e-04 5.08988067e+01 -25.2320 -2.5836 -0.0020 -0.0020 0.0011 7.2836 7.5755 58.8277 111.9370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.8450 58.8157 111.9366 117.7773 165.1191 215.2742 257.9786 280.4907 283.7289 337.7392 352.0655 355.0955 390.2196 409.2908 425.4516 476.0592 495.3966 518.2676 583.1440 607.6163 650.6551 677.8429 681.8447 698.2048 745.5609 759.0224 844.7561 847.0724 856.7086 919.4562 962.4021 987.7538 1037.7764 1096.9542 1114.0742 1160.5144 1217.1940 1229.8177 1279.8304 1313.3581 1373.2323 1414.3094 1452.4632 1463.0473 1522.4242 1595.3138 1641.1284 3150.2454 3170.9800 3586.9433 3588.7177 10.8317 12.8345 13.7124 9.3543 9.0841 13.1432 15.6578 8.7381 6.2156 4.8335 1.2777 10.3504 8.9644 11.2570 2.9494 7.4473 11.2015 10.8375 6.0745 1.1901 14.8562 7.6682 7.4327 9.9087 3.1657 8.0147 4.1094 1.7625 1.4402 9.8574 12.0955 5.1416 7.9041 5.3944 1.6110 2.3986 2.4310 1.6259 1.7556 6.4819 6.5587 6.0014 3.2629 6.0364 5.9771 7.7995 8.0888 1.0929 1.0938 1.0814 1.0669 0.0039 0.0262 0.1012 0.0765 0.1459 0.3589 0.6140 0.4050 0.2948 0.3248 0.0933 0.7689 0.8042 1.1111 0.3146 0.9944 1.6197 1.7151 1.2171 0.2589 3.7056 2.0759 2.0360 2.8460 1.0368 2.7205 1.7278 0.7451 0.6228 4.9099 6.6007 2.9556 5.0154 3.8244 1.1781 1.9033 2.1221 1.4488 1.6943 6.5875 7.2871 7.0728 4.0557 7.6128 8.1623 11.6952 12.8356 6.3904 6.4801 8.1976 8.0954 0.5317 0.8504 1.4332 2.1922 3.2030 0.1319 2.6584 16.7302 11.1615 0.0128 128.3531 4.2732 9.2097 1.4086 25.0199 18.6550 0.3381 12.6691 15.8891 82.3748 0.7518 0.0210 13.0689 0.3258 1.1840 10.4001 1.7624 9.9721 55.6153 60.7828 284.4766 44.6289 228.5208 156.4114 327.6099 13.0517 180.9825 122.9812 113.9818 18.5253 68.3176 30.1365 22.3591 38.1652 91.4793 66.9709 8.2213 4.2650 0.1419 113.1902 29.5385 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.11 0.00 -0.01 -0.34 0.03 0.32 0.19 -0.03 -0.32 0.20 0.00 0.00 0.20 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.35 0.00 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