Gaussian 09 GINC-KIMIK2034 CBGUSER 000255058 EM64L-G09RevD.01 13-Feb-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 663.7156800000005 0 1 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:18IIIIO1O1NNC3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;;s9;s5s7s9;s6s7s10;s1s9;s2s10;s3s13;s4s14s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29418.inp" -scrdir="/scratch/" chk=000255058.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 000255058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 127 127 127 16 16 14 14 12 12 12 12 12 12 12 12 1 1 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 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 5 5 5 5 0 0 2 2 0 0 0 0 0 0 0 0 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 R19 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 13 14 15 13 14 15 16 11 12 8 11 12 17 18 10 11 13 12 14 15 16 16 2.1031 2.1029 2.1089 2.1085 1.1913 1.1993 1.4084 1.4517 1.4434 1.0291 1.0291 1.4244 1.5193 1.3786 1.5075 1.3788 1.4131 1.4125 1.3907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 7 7 17 10 10 11 9 9 12 5 5 7 6 6 7 1 1 9 2 2 10 3 3 13 4 4 14 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 12 12 17 18 18 11 13 13 12 14 14 7 9 9 7 10 10 9 15 15 10 16 16 13 16 16 14 15 15 120.3084 125.5764 114.1152 109.6351 109.6361 107.1969 109.8113 120.6841 129.5046 108.9774 120.9534 130.0692 126.255 130.8115 102.9335 123.1763 132.6611 104.1626 119.3565 122.215 118.4285 119.1935 122.4556 118.3509 118.8054 120.3593 120.8353 118.7732 120.4791 120.7477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 8 8 12 12 8 8 11 11 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 1 1 9 9 2 2 10 10 3 3 13 13 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 18 17 18 5 9 5 9 6 10 6 10 12 14 12 14 5 7 5 7 1 15 1 15 6 7 6 7 2 16 2 16 3 16 3 16 4 15 4 15 4 14 4 14 121.2932 -121.2818 -58.7105 58.7145 0.0107 -179.9956 -179.986 0.0077 -0.0077 179.9961 179.9888 -0.0074 0.0006 179.999 -179.9997 -0.0013 179.9885 -0.0048 -0.0111 179.9956 179.9768 -0.0128 -0.0236 179.9868 -179.9918 0.0039 0.01 -179.9943 -179.9848 0.0115 0.0132 -179.9905 0.0354 -179.9724 -179.9754 0.0168 -0.0116 179.9887 179.9922 -0.0075 -0.0144 179.9853 179.9936 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 4656 NPrTT= 22860 LenC2= 4487 LenP2D= 15568. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 2.96D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00712 0.00826 0.00904 0.01094 0.01184 0.01443 0.01556 0.01689 0.01879 0.02012 0.02072 0.02079 0.02136 0.02194 0.02231 0.13720 0.13912 0.14200 0.15479 0.15606 0.16012 0.23250 0.24720 0.25000 0.25000 0.25000 0.25000 0.25000 0.25014 0.25198 0.25773 0.28993 0.29873 0.30862 0.34222 0.36849 0.38395 0.41257 0.41599 0.42748 0.42922 0.43560 0.47856 0.50317 0.54067 0.67550 0.80944 1.06928 RFO step: Lambda=-1.33721863D-06. 1 2 3 0.00275416 0.00000904 0.00000000 0.00001995 0.00001928 0.00001928 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D40 D41 D42 D43 D44 4.04419 4.04411 4.05719 4.05730 2.35348 2.36570 2.64041 2.70610 2.70020 1.93611 1.93611 2.68841 2.85658 2.65578 2.84159 2.65582 2.71060 2.70897 2.70924 2.14375 2.16989 1.96954 1.96985 1.96992 1.99770 1.89929 2.11756 2.26634 1.89094 2.12216 2.27009 2.19218 2.26487 1.82613 2.15969 2.28462 1.83887 2.07840 2.14432 2.06047 2.07648 2.14703 2.05968 2.07818 2.10078 2.10423 2.07795 2.10296 2.10228 1.99197 -1.99220 -1.14928 1.14974 0.00164 3.13964 -3.14027 -0.00227 -0.00090 -3.13971 3.14101 0.00221 -0.00014 3.14159 3.14142 -0.00003 3.13921 0.00141 -0.00235 -3.14015 -3.14153 0.00010 0.00002 -3.14153 -3.13972 -0.00120 0.00171 3.14024 3.14152 -0.00006 0.00010 -3.14148 0.00001 3.14156 3.14156 -0.00008 0.00002 -3.14150 -3.14158 0.00008 0.00002 3.14154 -3.14153 -0.00001 0.00003 -0.00002 0.00005 -0.00001 0.00006 0.00005 0.00020 0.00002 -0.00005 0.00001 0.00001 -0.00018 0.00005 0.00002 0.00010 0.00003 0.00020 0.00006 0.00013 0.00004 0.00000 -0.00004 0.00010 0.00004 -0.00004 -0.00001 0.00006 -0.00005 0.00003 0.00001 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00001 0.00008 -0.00012 0.00004 0.00006 0.00004 -0.00010 -0.00010 0.00012 -0.00002 -0.00003 0.00005 -0.00005 0.00003 -0.00006 0.00009 -0.00004 0.00010 0.00004 -0.00008 0.00002 -0.00010 0.00001 0.00000 0.00001 0.00000 0.00009 -0.00007 0.00009 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00005 -0.00007 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00053 0.00027 -0.00004 -0.00036 -0.00016 -0.00020 0.00027 -0.00013 -0.00004 -0.00023 -0.00024 0.00075 0.00012 0.00011 0.00004 -0.00007 -0.00037 -0.00065 -0.00023 0.00017 0.00031 -0.00048 0.00066 0.00062 -0.00022 -0.00025 -0.00001 0.00027 -0.00036 -0.00002 0.00039 -0.00059 0.00008 0.00051 -0.00089 0.00030 0.00059 0.00041 -0.00008 -0.00032 0.00065 -0.00039 -0.00026 0.00007 -0.00030 0.00023 -0.00039 0.00000 0.00039 -0.00017 0.00035 -0.00036 0.00016 -0.00093 0.00116 -0.00076 0.00133 0.00052 -0.00112 0.00035 -0.00130 0.00008 0.00000 0.00009 0.00002 0.00139 -0.00082 0.00137 -0.00085 -0.00004 -0.00006 -0.00001 -0.00003 -0.00110 0.00071 -0.00102 0.00080 0.00005 0.00004 -0.00005 -0.00006 -0.00001 0.00002 0.00001 0.00005 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00004 -0.00004 0.00001 -0.00030 -0.00010 0.00024 0.00044 -0.00001 -0.00017 -0.00136 0.00049 0.00056 -0.00011 -0.00011 -0.00087 -0.00010 -0.00006 0.00018 0.00015 0.00060 0.00078 0.00022 -0.00006 -0.00025 0.00031 0.00145 0.00132 0.00217 0.00029 0.00006 -0.00035 0.00052 -0.00008 -0.00044 0.00035 0.00009 -0.00041 0.00101 -0.00029 -0.00070 -0.00057 0.00016 0.00041 -0.00056 0.00018 0.00038 0.00005 0.00032 -0.00037 0.00025 0.00015 -0.00040 -0.00255 0.00317 -0.00318 0.00254 -0.00317 0.00370 -0.00261 0.00426 0.00161 -0.00355 0.00104 -0.00412 0.00030 0.00003 0.00034 0.00007 0.00459 -0.00268 0.00454 -0.00273 -0.00010 -0.00019 -0.00005 -0.00014 -0.00347 0.00221 -0.00317 0.00251 0.00014 0.00011 -0.00020 -0.00023 -0.00003 0.00004 0.00007 0.00014 -0.00006 -0.00019 -0.00003 -0.00016 -0.00003 0.00011 -0.00010 0.00004 0.00023 0.00017 0.00020 0.00008 -0.00017 -0.00037 -0.00110 0.00036 0.00052 -0.00034 -0.00034 -0.00012 0.00002 0.00005 0.00022 0.00008 0.00023 0.00013 -0.00001 0.00011 0.00006 -0.00017 0.00203 0.00186 0.00183 0.00003 0.00005 -0.00008 0.00016 -0.00010 -0.00006 -0.00025 0.00016 0.00009 0.00011 0.00000 -0.00011 -0.00016 0.00007 0.00009 0.00009 -0.00022 0.00012 0.00012 0.00002 -0.00014 -0.00014 0.00015 -0.00001 -0.00277 0.00356 -0.00358 0.00274 -0.00410 0.00486 -0.00337 0.00559 0.00214 -0.00467 0.00139 -0.00541 0.00038 0.00003 0.00044 0.00009 0.00598 -0.00351 0.00591 -0.00357 -0.00013 -0.00025 -0.00006 -0.00018 -0.00457 0.00292 -0.00418 0.00331 0.00018 0.00015 -0.00025 -0.00028 -0.00004 0.00006 0.00009 0.00019 -0.00007 -0.00025 -0.00003 -0.00021 -0.00003 0.00015 -0.00013 0.00005 4.04442 4.04428 4.05739 4.05738 2.35331 2.36533 2.63931 2.70646 2.70073 1.93577 1.93577 2.68830 2.85660 2.65583 2.84181 2.65590 2.71084 2.70910 2.70923 2.14386 2.16995 1.96937 1.97187 1.97178 1.99954 1.89932 2.11760 2.26626 1.89110 2.12206 2.27003 2.19192 2.26503 1.82622 2.15980 2.28461 1.83876 2.07823 2.14439 2.06056 2.07657 2.14682 2.05980 2.07830 2.10080 2.10409 2.07782 2.10311 2.10226 1.98920 -1.98864 -1.15286 1.15248 -0.00246 -3.13869 3.13955 0.00332 0.00123 3.13881 -3.14078 -0.00321 0.00024 -3.14157 -3.14132 0.00006 -3.13800 -0.00209 0.00356 3.13947 3.14152 -0.00015 -0.00004 3.14148 3.13889 0.00172 -0.00246 -3.13964 -3.14148 0.00008 -0.00015 3.14142 -0.00003 -3.14157 -3.14154 0.00011 -0.00005 3.14144 3.14157 -0.00013 -0.00001 -3.14150 3.14152 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000061 0.009865 0.002754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.185929e-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 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 13 14 15 13 14 15 16 11 12 8 11 12 17 18 10 11 13 12 14 15 16 16 2.1401 2.14 2.147 2.147 1.2454 1.2519 1.3972 1.432 1.4289 1.0245 1.0245 1.4226 1.5116 1.4054 1.5037 1.4054 1.4344 1.4335 1.4337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 8 11 7 7 17 10 10 11 9 9 12 5 5 7 6 6 7 1 1 9 2 2 10 3 3 13 4 4 14 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 12 12 17 18 18 11 13 13 12 14 14 7 9 9 7 10 10 9 15 15 10 16 16 13 16 16 14 15 15 122.828 124.3255 112.8465 112.864 112.8681 114.46 108.8212 121.3272 129.8516 108.3427 121.591 130.0664 125.6025 129.7674 104.6297 123.7412 130.8988 105.3597 119.0833 122.8603 118.0564 118.9734 123.0158 118.0107 119.071 120.3658 120.5632 119.058 120.4905 120.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D39 D40 D41 D42 D43 11 11 12 12 8 8 12 12 8 8 11 11 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 1 1 9 9 2 2 10 10 3 3 13 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 17 18 17 18 5 9 5 9 6 10 6 10 12 14 12 14 5 7 5 7 1 15 1 15 6 7 6 7 2 16 2 16 3 16 3 16 4 15 4 15 4 14 4 114.1312 -114.1447 -65.8487 65.8753 0.0937 -180.1121 180.0757 -0.1301 -0.0516 180.1081 -180.0333 0.1264 -0.0079 -180.0001 -180.0097 -0.0018 -180.1367 0.081 -0.1348 180.0829 180.0034 0.0058 0.0013 180.0037 180.107 -0.0687 0.0983 -180.0774 -180.0043 -0.0036 0.0055 180.0062 0.0004 -180.0021 -180.0021 -0.0045 0.0012 180.0055 180.0005 0.0048 0.0011 -180.0032 180.0036 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663.7156800000005 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:18IIIIO1O1NNC3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;;s9;s5s7s9;s6s7s10;s1s9;s2s10;s3s13;s4s14s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.041544 0.000000 3.551044 6.121452 0.000000 6.119197 3.556656 3.526006 0.000000 3.216973 6.573916 6.103361 7.330595 0.000000 6.567143 3.262863 7.346856 6.143318 4.640373 0.000000 4.854589 4.854136 6.666916 6.669082 2.360530 2.327296 0.000000 5.878949 5.945368 8.020460 8.047523 2.878311 2.922508 1.408404 0.000000 3.027537 4.380558 4.345776 4.890751 2.468504 3.565943 2.324481 3.678977 0.000000 4.380518 3.025195 4.887145 4.344273 3.571831 2.482206 2.328247 3.704451 1.424440 0.000000 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S 1.03881 0.97310 1.09868 0.67373 1.05001 0.80454 0.25447 0.82396 0.01758 0.00457 0.02180 1.03873 0.97277 1.09762 0.67480 1.05074 0.80562 0.25455 0.82455 0.01809 0.00452 0.02216 1.03945 0.97181 0.78646 0.98448 1.04971 0.40313 0.66615 0.83162 0.00040 0.00040 0.02163 1.03941 0.97182 0.78125 0.98910 1.05060 0.39557 0.67305 0.83244 0.00042 0.00058 0.02168 1.13248 0.85911 0.98086 0.83782 1.29132 1.12087 0.98891 0.36660 0.19726 0.33112 1.13246 0.85915 0.97630 0.84292 1.27804 1.12557 1.00217 0.36795 0.21217 0.34527 1.15927 0.83098 0.82801 0.70837 0.89058 0.98059 1.17492 0.12473 0.10325 0.46744 1.15947 0.83091 0.85934 0.79100 0.80811 1.23255 0.98199 0.13673 0.49377 0.17627 1.17429 0.81375 0.74953 0.47601 0.91448 0.90833 0.80446 -0.02843 -0.35285 0.19965 1.17427 0.81377 0.74922 0.46056 0.91105 0.91092 0.81213 -0.03326 -0.35529 0.20184 1.17447 0.81386 0.79134 0.18242 0.90230 0.86452 0.74846 0.14088 0.07536 0.14599 1.17446 0.81384 0.79075 0.16627 0.90776 0.86285 0.74826 0.17692 0.08386 0.15514 1.17442 0.81381 0.73152 0.77200 0.92774 0.83497 0.80349 0.14751 0.02282 0.26842 1.17443 0.81381 0.73191 0.76945 0.92838 0.83258 0.80475 0.14730 0.02500 0.26801 1.17447 0.81388 0.73853 0.70447 0.84431 0.89375 0.81724 0.06698 -0.01748 0.25109 1.17446 0.81388 0.73798 0.70499 0.84257 0.89502 0.81945 0.06799 -0.01768 0.25131 0.49802 0.19359 0.49802 0.19359 1.3453 -1.3623 -0.0006 1.9146 -135.9259 -150.0550 -147.1410 7.2241 0.0024 0.0001 8.4481 -5.6810 -2.7670 7.2241 0.0024 0.0001 -381.2707 6.1792 0.0431 -73.7567 -33.1412 0.0266 -152.7079 0.0318 -0.0118 0.0027 -5092.8902 -4188.5802 -222.4745 154.7903 -0.0226 -7.9750 -0.0179 -0.1087 0.0139 -1698.6977 -975.4349 -818.2402 0.0424 -0.0237 3.8620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663.7156800000005 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:18IIIIO1O1NNC3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;;s9;s5s7s9;s6s7s10;s1s9;s2s10;s3s13;s4s14s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.165849 0.000000 3.639639 6.254517 0.000000 6.254285 3.643304 3.608396 0.000000 3.231230 6.650228 6.190418 7.440686 0.000000 6.648717 3.254354 7.449387 6.212632 4.702856 0.000000 4.891253 4.889215 6.750431 6.752069 2.382887 2.365596 0.000000 5.923871 5.936474 8.102661 8.109812 2.918974 2.914317 1.397246 0.000000 3.078800 4.435107 4.423198 4.971433 2.498914 3.599044 2.330054 3.682908 0.000000 4.434692 3.077137 4.967122 4.422197 3.600757 2.508642 2.332615 3.690391 1.422647 0.000000 3.487288 5.412215 5.750157 6.458949 1.245406 3.571604 1.432006 2.484421 1.511636 2.386745 0.000000 5.401595 3.485424 6.445711 5.744515 3.574916 1.251874 1.428887 2.499129 2.373075 1.503704 2.383541 0.000000 2.140095 5.028391 3.107998 4.482962 3.211161 4.895731 3.710551 5.023465 1.405378 2.465368 2.642497 3.715384 0.000000 5.028656 2.140049 4.480015 3.107167 4.894667 3.230547 3.712878 5.032982 2.468570 1.405400 3.729649 2.637582 2.889560 0.000000 3.157325 4.499622 2.146971 3.128704 4.616146 5.307755 4.708510 6.091688 2.434920 2.820151 3.896346 4.302524 1.434388 2.488689 0.000000 4.499654 3.158785 3.126804 2.147029 5.299582 4.632990 4.710096 6.096184 2.824404 2.433613 4.315607 3.888479 2.490827 1.433524 1.433667 0.000000 6.532904 6.110820 8.627803 8.473178 3.572369 3.019523 2.028406 1.024547 4.249319 4.126193 3.143471 2.852663 5.590731 5.398387 6.600703 6.521359 0.000000 6.531454 6.109582 8.625504 8.470955 3.571729 3.019347 2.028453 1.024547 4.248248 4.125180 3.143591 2.852886 5.589115 5.396865 6.598726 6.519423 1.722981 0.000000 0.1593881 0.1156049 0.0670321 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 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 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= 4656 NPrTT= 22860 LenC2= 4481 LenP2D= 15511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 3.69D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -610.718489097339 -610.189647767892 0.528841329447 -610.512086884981 -0.322439117089 -610.844646003085 -0.332559118104 -610.921504385400 -0.076858382315 -610.931983844756 -0.010479459356 -610.935595328355 -0.003611483599 -610.936498722418 -0.000903394063 -610.936600195291 -0.000101472873 -610.936607572193 -0.000007376902 -610.936607982015 -0.000000409822 -610.936608089331 -0.000000107316 -610.936608103773 -0.000000014442 -610.936608105293 -0.000000001520 -610.936608105470 -0.000000000176 -610.936608105475 -0.000000000005 -610.936608105468 0.000000000007 -610.936608105 17 5.772074072411e+02 -3.226043407909e+03 1.128521729092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288900. IVT= 105274 IEndB= 105274 NGot= 939524096 MDV= 838648517 LenX= 838648517 LenY= 838619852 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.29270731e-01 -5.35976848e-01 -2.16722121e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 53 53 53 8 8 7 7 6 6 6 6 6 6 6 6 1 1 -0.003018120 0.013946480 -0.000001581 -0.002925631 -0.013748080 -0.000001393 0.012693312 0.007712149 0.000001851 0.012739733 -0.007710565 0.000000655 -0.029760746 0.075857615 0.000007922 -0.028164482 -0.074859941 0.000007099 0.007232909 0.010909391 -0.000003483 -0.002402691 -0.013067885 0.000004216 -0.016891467 -0.010132512 -0.000000860 -0.017660955 0.011534764 0.000001847 0.027984650 -0.088015702 -0.000008839 0.021369789 0.081045284 -0.000007728 0.001451418 0.011943512 -0.000003789 0.001438314 -0.012055681 -0.000002531 0.008816123 0.017593572 0.000005413 0.008974575 -0.017618113 0.000001642 -0.000938088 0.003332366 -0.006121092 -0.000938644 0.003333345 0.006120650 0.088015702 0.024261638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.951790841252 -610.951823788115 -0.000032946863 -610.951805252416 0.000018535699 -610.951829446735 -0.000024194319 -610.951830444229 -0.000000997494 -610.951830458953 -0.000000014724 -610.951830482178 -0.000000023225 -610.951830483857 -0.000000001679 -610.951830483956 -0.000000000099 -610.951830483982 -0.000000000026 -610.951830483993 -0.000000000011 -610.951830484 11 5.764386622413e+02 -3.205438874426e+03 1.118772891519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288900. IVT= 105274 IEndB= 105274 NGot= 939524096 MDV= 838648517 LenX= 838648517 LenY= 838619852 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 V V V V V V V -18.790249 -18.785584 -14.098095 -14.044842 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1.03961 0.97091 1.09784 0.66286 1.05074 0.80875 0.26231 0.82735 0.01801 0.00424 0.02221 1.03953 0.97055 1.09743 0.66360 1.05110 0.80996 0.26224 0.82793 0.01870 0.00417 0.02261 1.04005 0.97009 0.77983 0.97947 1.05167 0.41219 0.67172 0.83573 0.00071 0.00215 0.02166 1.04003 0.97002 0.77342 0.98547 1.05228 0.40350 0.68012 0.83635 0.00068 0.00230 0.02172 1.13257 0.85904 0.98381 0.86209 1.29029 1.08670 0.98177 0.38839 0.21985 0.34521 1.13256 0.85907 0.98041 0.86481 1.28184 1.08663 0.99409 0.39169 0.22825 0.35741 1.15923 0.83103 0.82825 0.68847 0.90088 0.98434 1.17571 0.12108 0.07715 0.45203 1.15926 0.83123 0.83964 0.75004 0.81026 1.27581 0.98599 0.13157 0.52446 0.18601 1.17431 0.81379 0.74953 0.48367 0.90708 0.90547 0.80573 -0.03497 -0.34705 0.20634 1.17429 0.81380 0.74925 0.47331 0.90554 0.90697 0.81033 -0.04170 -0.34736 0.20855 1.17452 0.81389 0.79144 0.20727 0.89468 0.85333 0.74201 0.14391 0.06679 0.15904 1.17452 0.81387 0.79028 0.20205 0.89867 0.85338 0.73991 0.17204 0.07196 0.16708 1.17450 0.81384 0.73274 0.77809 0.91094 0.81988 0.79368 0.12502 0.04559 0.26450 1.17451 0.81384 0.73307 0.77585 0.91199 0.81780 0.79460 0.12364 0.04713 0.26413 1.17457 0.81392 0.74021 0.72161 0.82842 0.87077 0.80612 0.07640 -0.00117 0.25512 1.17456 0.81392 0.73988 0.72162 0.82656 0.87235 0.80760 0.07816 -0.00260 0.25511 0.49374 0.18691 0.49372 0.18689 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I I I I O O N N C C C C C C C C H H 0.235174 0.232183 0.234722 0.234110 -0.149728 -0.176764 -0.218175 -0.494270 0.336109 0.347006 0.153112 0.116255 -0.458787 -0.456552 -0.285969 -0.287156 0.319350 0.319381 0.00000 4.79240637e-01 -4.48494936e-01 -1.37361920e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2181 -1.1400 -0.0003 1.6683 -133.9528 -150.5248 -147.4763 6.2935 0.0061 -0.0043 10.0318 -6.5401 -3.4917 6.2935 0.0061 -0.0043 -392.2516 8.0285 -0.0399 -71.5818 -28.7750 0.0378 -156.2592 0.3421 -0.0020 0.0161 -5129.7264 -4311.3794 -223.6367 136.3926 -0.5558 -11.5210 -0.0462 -0.8872 -0.0535 -1750.1333 -992.8509 -847.0344 -0.0660 -0.2047 3.6261 0 -610.9518305 8.151E-9 1.148E-4 7.4584101,-4.8624223,-2.5959877,4.6790504,0.004546,-0.0031685 C01[X(C8H2I4N2O2)] 0.4792406 -0.4484949 -0.0001374 @ -0.000034255 0.000027170 -0.000003698 0.000049348 0.000013577 -0.000003606 0.000041027 0.000019435 -0.000000593 -0.000032730 -0.000045581 -0.000001208 -0.000052185 0.000042521 -0.000153634 -0.000015053 -0.000046852 -0.000111525 0.000156804 0.000022363 -0.000206912 -0.000104251 -0.000119647 -0.000051205 0.000065630 -0.000228917 -0.000134227 0.000044310 0.000269497 -0.000105854 0.000066614 -0.000021611 0.000437475 -0.000085649 0.000042444 0.000329963 -0.000148187 0.000055425 -0.000015251 -0.000107530 -0.000062479 -0.000007555 0.000151060 0.000040936 0.000010216 0.000103400 -0.000070546 0.000009319 -0.000062890 0.000033307 -0.000002933 -0.000035464 0.000028955 0.000011229 663.7156800000005 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:18IIIIO1O1NNC3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;;s9;s5s7s9;s6s7s10;s1s9;s2s10;s3s13;s4s14s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000255058 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H2I4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 663.7156800000005 0 1 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:18IIIIO1O1NNC3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;;s9;s5s7s9;s6s7s10;s1s9;s2s10;s3s13;s4s14s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1706.inp" -scrdir="/scratch/" chk=000255058-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 000255058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 127 127 127 16 16 14 14 12 12 12 12 12 12 12 12 1 1 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 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 5 5 5 5 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.000437 0.000115 0.004561 0.001626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.2754737559 168 372 168 54 54 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 0 663.7156800000005 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:18IIIIO1O1NNC3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;;s9;s5s7s9;s6s7s10;s1s9;s2s10;s3s13;s4s14s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.165850 0.000000 3.639639 6.254517 0.000000 6.254286 3.643304 3.608396 0.000000 3.231230 6.650228 6.190418 7.440686 0.000000 6.648717 3.254354 7.449386 6.212632 4.702856 0.000000 4.891253 4.889215 6.750431 6.752070 2.382887 2.365596 0.000000 5.923872 5.936474 8.102661 8.109812 2.918974 2.914317 1.397245 0.000000 3.078800 4.435107 4.423198 4.971433 2.498915 3.599043 2.330054 3.682908 0.000000 4.434691 3.077137 4.967122 4.422197 3.600757 2.508643 2.332615 3.690391 1.422647 0.000000 3.487287 5.412215 5.750156 6.458948 1.245406 3.571604 1.432006 2.484422 1.511635 2.386745 0.000000 5.401595 3.485424 6.445711 5.744515 3.574917 1.251874 1.428887 2.499129 2.373075 1.503704 2.383542 0.000000 2.140096 5.028391 3.107998 4.482962 3.211162 4.895731 3.710551 5.023466 1.405378 2.465368 2.642497 3.715384 0.000000 5.028656 2.140049 4.480015 3.107167 4.894667 3.230547 3.712878 5.032981 2.468570 1.405400 3.729649 2.637582 2.889560 0.000000 3.157326 4.499621 2.146971 3.128704 4.616146 5.307755 4.708510 6.091688 2.434920 2.820150 3.896346 4.302524 1.434388 2.488689 0.000000 4.499655 3.158785 3.126804 2.147029 5.299583 4.632990 4.710097 6.096184 2.824404 2.433613 4.315607 3.888480 2.490827 1.433524 1.433667 0.000000 6.532904 6.110820 8.627804 8.473178 3.572369 3.019523 2.028406 1.024546 4.249319 4.126194 3.143472 2.852663 5.590732 5.398387 6.600703 6.521360 0.000000 6.531453 6.109582 8.625503 8.470954 3.571728 3.019346 2.028452 1.024547 4.248248 4.125179 3.143591 2.852886 5.589115 5.396864 6.598725 6.519422 1.722981 0.000000 C8H2I4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663.7156800000005 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:18IIIIO1O1NNC3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;;s9;s5s7s9;s6s7s10;s1s9;s2s10;s3s13;s4s14s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.1593881 0.1156049 0.0670321 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= 4656 NPrTT= 22860 LenC2= 4481 LenP2D= 15511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 3.69D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -610.728856773470 -610.020049155788 0.708807617682 -610.453975732947 -0.433926577159 -610.855227840837 -0.401252107890 -610.925750396886 -0.070522556048 -610.942861519449 -0.017111122563 -610.949844515382 -0.006982995933 -610.951661908650 -0.001817393268 -610.951821150634 -0.000159241984 -610.951829010770 -0.000007860136 -610.951830175316 -0.000001164546 -610.951830444776 -0.000000269459 -610.951830464357 -0.000000019581 -610.951830467521 -0.000000003165 -610.951830467772 -0.000000000251 -610.951830467799 -0.000000000027 -610.951830467799 0.000000000000 -610.951830468 17 5.764386611516e+02 -3.205438852581e+03 1.118772887206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289164. IVT= 105538 IEndB= 105538 NGot= 402653184 MDV= 301777341 LenX= 301777341 LenY= 301748676 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652832 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189434. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 1.08D-14 1.75D-09 XBig12= 9.18D+02 1.50D+01. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.08D-14 1.75D-09 XBig12= 5.49D+02 7.96D+00. 54 vectors produced by pass 2 Test12= 1.08D-14 1.75D-09 XBig12= 3.29D+00 3.68D-01. 54 vectors produced by pass 3 Test12= 1.08D-14 1.75D-09 XBig12= 5.02D-03 1.08D-02. 54 vectors produced by pass 4 Test12= 1.08D-14 1.75D-09 XBig12= 3.02D-06 2.38D-04. 24 vectors produced by pass 5 Test12= 1.08D-14 1.75D-09 XBig12= 7.21D-10 3.73D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.75D-09 XBig12= 2.35D-13 6.75D-08. 2 vectors produced by pass 7 Test12= 1.08D-14 1.75D-09 XBig12= 6.12D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.089 -1.119 284.981 0.014 -0.009 72.073 664.740 1.204 547.779 0.015 0.001 103.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1049.400S 2018-02-13T17:27:18.000+01:00 -18.79025 -18.78558 -14.09809 -14.04484 -10.04656 -10.04443 -10.00869 -10.00845 -10.00500 -10.00411 -9.97504 -9.97420 -1.01388 -0.98934 -0.93653 -0.85825 -0.81170 -0.76153 -0.74023 -0.67893 -0.67811 -0.66426 -0.65032 -0.62568 -0.59419 -0.57647 -0.53129 -0.50446 -0.49306 -0.47765 -0.46715 -0.43284 -0.42203 -0.39947 -0.39377 -0.38796 -0.38420 -0.37604 -0.35701 -0.34324 -0.31933 -0.30531 -0.29075 -0.27778 -0.27182 -0.26810 -0.26026 -0.25689 -0.24640 -0.24328 -0.23507 -0.23501 -0.22955 -0.21247 -0.14276 -0.13277 -0.10577 -0.09525 -0.07162 -0.06410 -0.05288 -0.00713 0.01423 0.01864 0.02709 0.02958 0.03318 0.04243 0.04276 0.05082 0.05183 0.05684 0.06235 0.06369 0.06768 0.07941 0.09537 0.12901 0.13940 0.14135 0.14552 0.15194 0.19593 0.20832 0.21239 0.23747 0.24242 0.25290 0.27219 0.27924 0.29848 0.30036 0.31763 0.32947 0.34689 0.35650 0.35755 0.35940 0.36657 0.37708 0.38464 0.39489 0.41442 0.41969 0.42698 0.43371 0.45219 0.45973 0.47734 0.49882 0.50032 0.50074 0.51653 0.53854 0.54514 0.55087 0.59194 0.61405 0.65974 0.69515 0.70168 0.71325 0.73469 0.74090 0.74108 0.74636 0.76622 0.78108 0.78686 0.81397 0.82512 0.86465 0.88406 0.89500 0.90790 0.92372 0.94528 0.97053 0.97803 1.02940 1.04852 1.07150 1.14257 1.16533 1.25514 1.27063 1.30527 1.33250 1.34368 1.37612 1.68757 1.76416 11.95730 14.07107 14.16905 14.54868 22.20425 22.46246 22.50149 22.53903 22.55289 22.64591 22.65439 22.79739 31.38869 31.44458 41.52056 41.56034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I I I I O O N N C C C C C C C C H H 0.235177 0.232178 0.234719 0.234113 -0.149730 -0.176763 -0.218177 -0.494270 0.336114 0.347001 0.153116 0.116253 -0.458790 -0.456545 -0.285968 -0.287159 0.319350 0.319381 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 16 I I I I O O N N C C C C C C C C 0.235177 0.232178 0.234719 0.234113 -0.149730 -0.176763 -0.218177 0.144461 0.336114 0.347001 0.153116 0.116253 -0.458790 -0.456545 -0.285968 -0.287159 0.00000 -4.47826197e-01 -4.79855488e-01 -2.99954345e-04 3.05089419e+02 -1.11871539e+00 2.84981201e+02 1.39206267e-02 -8.55348308e-03 7.20733793e+01 -23.9950 -3.7867 -0.0002 0.0001 0.0002 3.2281 4.7267 22.0050 23.2672 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 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