Gaussian 09 GINC-KIMIK2035 CBGUSER 000242946 EM64L-G09RevD.01 21-Jan-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 174.15609999999998 0 1 AuxInfo=1/0/N:6,7,9,10,12,5,8,11,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.2,11.1,12.1/rA:17S1OO1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s2s3s5;s1s4;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20597.inp" -scrdir="/scratch/" chk=000242946.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 000242946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 12 11 17 11 8 12 6 7 11 9 13 10 14 9 10 15 16 1.5633 1.3801 0.9962 1.2099 1.4002 1.2 1.4069 1.4044 1.4759 1.392 1.0962 1.3934 1.096 1.4093 1.4094 1.0912 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 12 7 11 11 9 13 13 10 14 14 9 10 10 8 15 15 8 16 16 3 5 5 112.0798 155.2253 120.4904 118.1587 121.3509 120.1793 119.4691 120.3516 120.1423 119.5481 120.3097 117.9553 120.4498 121.5948 118.7839 120.815 120.4011 118.8093 120.3584 120.8322 119.2894 111.4776 129.2329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 1 1 12 12 4 4 16 16 -1 -2 188.9423 estimate D2E/DX2|estimate D2E/DX2 180.0046 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 17 17 12 12 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 14 14 4 4 10 10 4 4 9 9 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 3 5 9 10 9 13 9 13 10 14 10 14 2 3 2 3 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 0.0003 179.9999 179.9877 -0.015 -0.003 179.9956 179.9968 -0.0047 0.0028 -179.996 -179.9969 0.0043 179.9879 -0.0126 -0.0124 179.9872 -0.0018 179.9955 179.9997 -0.003 0.0021 -179.9941 -179.9991 0.0047 -179.9959 0.0067 0.0068 -179.9905 179.9959 -0.008 -0.007 179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3332 LenP2D= 11705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.45D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.01084 0.01689 0.01731 0.01925 0.01955 0.01984 0.02041 0.02053 0.02085 0.02093 0.02118 0.02124 0.03662 0.04338 0.12672 0.15797 0.15958 0.16002 0.16028 0.16267 0.20825 0.22012 0.23340 0.24497 0.24886 0.25275 0.26460 0.32747 0.34104 0.34192 0.34682 0.34855 0.35998 0.41328 0.41639 0.44349 0.44717 0.45604 0.48099 0.49200 0.50578 0.55330 0.88994 0.96493 RFO step: Lambda=-3.97707362D-07. 1 2 0.00045632 0.00000004 0.00107956 0.00107955 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.07487 2.65394 1.87922 2.37189 2.60151 2.28224 2.68359 2.68286 2.80621 2.65235 2.06846 2.65456 2.06558 2.69320 2.69250 2.06716 2.06728 1.89914 3.13409 2.09016 2.06260 2.13043 2.10265 2.07153 2.10901 2.09964 2.08110 2.10245 2.09358 2.09357 2.09603 2.08777 2.11202 2.08339 2.09013 2.11068 2.08238 2.12405 1.96374 2.19540 3.14301 3.14158 0.00042 3.14153 3.13992 -0.00164 -0.00006 3.14143 3.14139 -0.00031 0.00009 3.14154 -3.14135 0.00010 -3.14144 -0.00035 0.00000 3.14109 -0.00006 3.14148 -3.14155 -0.00001 0.00000 3.14141 -3.14145 -0.00004 -3.14140 0.00024 0.00015 -3.14139 3.14143 0.00002 -0.00012 -3.14153 -0.00004 0.00009 0.00001 0.00005 0.00022 0.00040 0.00001 -0.00002 -0.00009 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00007 0.00005 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00040 0.00008 -0.00036 0.00049 0.00038 0.00008 -0.00014 0.00005 -0.00006 -0.00001 0.00004 -0.00003 0.00005 -0.00032 0.00003 0.00001 -0.00017 0.00897 0.00012 -0.00011 0.00000 -0.00008 0.00003 0.00006 -0.00007 0.00010 -0.00003 -0.00007 -0.00010 0.00017 -0.00010 0.00004 0.00006 -0.00003 0.00009 -0.00006 -0.00019 -0.00009 0.00028 -0.00183 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00005 -0.00004 0.00027 0.00009 0.00004 0.00000 0.00004 -0.00026 -0.00006 0.00003 -0.00003 0.00005 0.00006 0.00005 -0.00002 -0.00003 -0.00037 0.00104 0.00005 0.00007 -0.00012 -0.00003 -0.00006 0.00009 0.00000 -0.00006 0.00007 -0.00004 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00002 0.00015 -0.00012 -0.00003 -0.00016 -0.00002 -0.00035 0.00038 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00038 0.00038 -0.00038 0.00038 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00006 0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00100 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00020 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.07487 2.65398 1.87923 2.37188 2.60157 2.28228 2.68359 2.68285 2.80619 2.65234 2.06846 2.65456 2.06559 2.69321 2.69247 2.06716 2.06728 1.89908 3.13509 2.09018 2.06259 2.13042 2.10264 2.07152 2.10902 2.09963 2.08111 2.10245 2.09357 2.09356 2.09605 2.08776 2.11203 2.08340 2.09012 2.11069 2.08237 2.12405 1.96371 2.19542 3.14281 3.14158 0.00039 3.14157 3.13992 -0.00164 -0.00006 3.14143 3.14139 -0.00031 0.00009 3.14154 -3.14135 0.00010 -3.14148 -0.00031 -0.00003 3.14113 -0.00006 3.14148 -3.14155 -0.00001 0.00000 3.14141 -3.14145 -0.00004 -3.14141 0.00024 0.00015 -3.14138 3.14144 0.00003 -0.00012 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000058 0.002885 0.000456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.106750e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 12 11 17 11 8 12 6 7 11 9 13 10 14 9 10 15 16 1.6272 1.4044 0.9944 1.2552 1.3767 1.2077 1.4201 1.4197 1.485 1.4036 1.0946 1.4047 1.0931 1.4252 1.4248 1.0939 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 11 8 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 12 7 11 11 9 13 13 10 14 14 9 10 10 8 15 15 8 16 16 3 5 5 108.8125 179.5701 119.7573 118.1782 122.0645 120.4729 118.6898 120.8373 120.3002 119.2385 120.4613 119.9534 119.953 120.0937 119.6204 121.0101 119.3694 119.7554 120.933 119.3115 121.6993 112.5138 125.7869 -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 A24 1 12 4 16 -1 180.0813 -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 17 17 12 12 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 14 14 4 4 10 10 4 4 9 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 11 11 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 3 5 9 10 9 13 9 13 10 14 10 14 2 3 2 3 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 0.0241 179.9964 179.9042 -0.0938 -0.0033 179.9909 179.9882 -0.0176 0.005 179.997 -179.9862 0.0059 -179.9911 -0.0201 0.0002 179.9711 -0.0035 179.9933 -179.9976 -0.0008 0.0002 179.9896 -179.9917 -0.0024 -179.9892 0.0139 0.0087 -179.9881 179.9909 0.0014 -0.0071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:6,7,9,10,12,5,8,11,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.2,11.1,12.1/rA:17S1OO1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s2s3s5;s1s4;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.815694 0.000000 9.191036 2.236539 0.000000 2.754972 6.320953 6.464635 0.000000 6.842700 2.361023 2.429196 4.177854 0.000000 6.432043 3.656535 2.920847 3.677111 1.406869 0.000000 6.105694 2.713237 3.660146 3.698873 1.404438 2.440656 0.000000 4.100407 4.949375 5.090732 1.400212 2.777853 2.410969 2.412560 0.000000 5.137126 4.786952 4.310585 2.407650 2.426058 1.391964 2.819231 1.409286 0.000000 4.716596 4.106567 4.846911 2.438656 2.424721 2.817967 1.393378 1.409354 2.460391 0.000000 8.313117 1.380055 1.209889 5.653085 1.475920 2.473341 2.511513 4.253384 3.759015 3.785054 0.000000 1.563264 7.335992 7.630413 1.199971 5.296863 4.874099 4.645679 2.540014 3.602691 3.282164 6.770937 0.000000 7.300094 4.017676 2.623796 4.567973 2.167585 1.096229 3.428503 3.412511 2.163651 3.914031 2.665335 5.765286 0.000000 6.783405 2.347179 3.939774 4.597486 2.166083 3.429251 1.096019 3.413421 3.915109 2.164302 2.730144 5.419051 4.324949 0.000000 5.127499 5.768085 4.996173 2.634529 3.420943 2.164366 3.910364 2.175602 1.091205 3.446129 4.636677 3.716200 2.504899 5.006285 0.000000 4.364572 4.745807 5.794206 2.691181 3.415021 3.907659 2.159575 2.178991 3.447665 1.089708 4.668365 3.156887 5.003739 2.497263 4.345659 0.000000 9.810238 0.996232 2.350153 7.296760 3.246702 4.436849 3.709312 5.915813 5.657109 5.102679 1.982584 8.325472 4.615961 3.290063 6.589839 5.728283 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74105 1.22734 0.97766 1.00811 1.09246 0.81763 1.79131 1.80279 1.80304 0.21337 0.21014 0.21021 0.59440 0.75506 0.75686 0.26327 0.75055 0.77985 1.13229 0.85947 0.94724 0.88099 1.06250 1.13803 1.26894 0.28683 0.35263 0.52151 1.13244 0.85923 0.97236 0.83601 1.20470 1.18268 1.02442 0.32514 0.31772 0.36565 1.15914 0.83106 0.84670 0.53052 0.99980 1.06928 1.03960 -0.32780 0.29346 0.32159 1.17429 0.81397 0.75571 0.42790 0.89035 0.93559 0.81042 -0.06480 -0.23588 0.23459 1.17438 0.81400 0.75516 0.55558 0.93683 0.94763 0.73281 0.08352 0.12519 0.21362 1.17439 0.81398 0.75595 0.56127 0.93150 0.95326 0.73125 0.01765 0.14385 0.21270 1.17438 0.81414 0.77004 0.30592 0.79698 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AuxInfo=1/0/N:6,7,9,10,12,5,8,11,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.2,11.1,12.1/rA:17S1OO1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s2s3s5;s1s4;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 9.185616 0.000000 9.289122 2.323845 0.000000 2.834862 6.390057 6.480325 0.000000 7.039651 2.403048 2.441409 4.204831 0.000000 6.448039 3.708398 2.898980 3.700979 1.420093 0.000000 6.442357 2.778022 3.710908 3.702909 1.419706 2.456325 0.000000 4.211500 5.046040 5.128606 1.376659 2.828171 2.445087 2.447449 0.000000 5.080188 4.854190 4.301762 2.426014 2.451176 1.403562 2.836613 1.425178 0.000000 5.070698 4.182750 4.888718 2.425686 2.449739 2.833339 1.404733 1.424807 2.469324 0.000000 8.524017 1.404403 1.255152 5.689159 1.484984 2.492684 2.541489 4.312568 3.790813 3.822938 0.000000 1.627152 7.577288 7.674722 1.207710 5.412512 4.859210 4.856346 2.584352 3.522830 3.516180 6.896868 0.000000 7.230283 4.049799 2.563791 4.598857 2.169610 1.094580 3.439695 3.445407 2.177872 3.927659 2.669679 5.696448 0.000000 7.213128 2.411843 4.013070 4.594816 2.174008 3.442186 1.093060 3.443279 3.929558 2.173677 2.758819 5.684551 4.333163 0.000000 4.885582 5.836433 4.976877 2.659828 3.448706 2.179122 3.930385 2.181035 1.093892 3.455468 4.670814 3.502643 2.528209 5.023381 0.000000 4.867235 4.835285 5.854869 2.658469 3.447294 3.927169 2.179422 2.180126 3.455187 1.093959 4.717266 3.489924 5.021567 2.521203 4.350429 0.000000 10.156210 0.994441 2.387974 7.347897 3.257542 4.445153 3.768910 5.991379 5.687405 5.173376 1.965195 8.542016 4.593796 3.374263 6.615686 5.825761 0.000000 3.7093802 0.2747806 0.2558295 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= 132 132 132 133 133 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3314 LenP2D= 11629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.90D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -910.195331236332 -910.134884333583 0.060446902749 -910.312001092340 -0.177116758757 -910.308697821317 0.003303271023 -910.391101239766 -0.082403418449 -910.394518867162 -0.003417627396 -910.396598755890 -0.002079888728 -910.396739811162 -0.000141055272 -910.396759637840 -0.000019826678 -910.396761385405 -0.000001747565 -910.396799376082 -0.000037990677 -910.396799354733 0.000000021349 -910.396799461237 -0.000000106504 -910.396799535682 -0.000000074444 -910.396799540754 -0.000000005072 -910.396799542033 -0.000000001280 -910.396799542082 -0.000000000049 -910.396799542089 -0.000000000007 -910.396799542088 0.000000000000 -910.396799542 19 9.076053777993e+02 -3.466586191491e+03 9.865894182049e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04372879e-01 -4.57789501e-01 1.56172114e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.053113553 -0.015639000 -0.000186524 -0.004307450 -0.030726742 0.000816673 -0.034864988 0.063269645 -0.001181602 -0.042326149 0.004556145 0.000346344 -0.007694452 0.004456495 -0.000038144 -0.005806289 0.010263223 -0.000185475 -0.003645047 -0.012623301 0.000345757 0.025324448 0.005286336 -0.000407295 0.000881074 0.005772507 -0.000150686 0.001221886 -0.005814990 0.000120248 0.025051638 -0.040992983 0.000741799 -0.016156848 0.008287283 -0.000034850 -0.000650575 -0.001679204 0.000045514 0.000433939 0.002520192 -0.000060124 0.002302754 0.000008717 -0.000026719 0.003068060 -0.001324703 0.000006189 0.004054448 0.004380380 -0.000151106 0.063269645 0.017087654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.407098424776 -910.407365272131 -0.000266847355 -910.407365145823 0.000000126308 -910.407365971871 -0.000000826049 -910.407366941344 -0.000000969472 -910.407326086986 0.000040854357 -910.407326270840 -0.000000183854 -910.407326109564 0.000000161276 -910.407326294745 -0.000000185182 -910.407326299087 -0.000000004341 -910.407326299346 -0.000000000259 -910.407326299423 -0.000000000077 -910.407326299422 0.000000000000 -910.407326299435 -0.000000000013 -910.407326299 14 9.069959452869e+02 -3.446258875850e+03 9.767383638573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 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 -88.096335 -18.820766 -18.775314 -14.066053 -10.048973 -10.017604 -10.001087 -9.948635 -9.941240 -9.941088 -9.940247 -9.939705 -7.697852 -5.721674 -5.711604 -5.710796 -1.025643 -0.945037 -0.917046 -0.816340 -0.756472 -0.717047 -0.712164 -0.656705 -0.592178 -0.575629 -0.533600 -0.493614 -0.452347 -0.428231 -0.416860 -0.415998 -0.407474 -0.407214 -0.403523 -0.379521 -0.372458 -0.349403 -0.345739 -0.330328 -0.287739 -0.276702 -0.260671 -0.245358 -0.234411 -0.222558 -0.114712 -0.068580 -0.048508 -0.042013 0.015528 0.024523 0.030949 0.076191 0.091675 0.115742 0.121350 0.129338 0.140538 0.156685 0.161578 0.188747 0.200742 0.229219 0.236548 0.245179 0.249220 0.257078 0.272526 0.288883 0.298968 0.306874 0.323366 0.331573 0.345574 0.360659 0.365945 0.375777 0.379400 0.386196 0.386515 0.403290 0.404897 0.411394 0.438756 0.469673 0.477657 0.494691 0.549336 0.560228 0.566580 0.587978 0.600576 0.620016 0.623242 0.635893 0.641921 0.653800 0.676036 0.698393 0.769244 0.783985 0.796721 0.819280 0.820205 0.835747 0.880822 0.902434 0.930515 0.942711 0.986418 1.027115 1.048208 1.082289 1.169649 1.206503 1.236062 1.321567 1.325105 1.439590 1.568487 1.708266 5.090755 5.092612 5.169196 7.400231 22.240313 22.375996 22.443734 22.532252 22.542225 22.617759 22.681360 22.740389 31.462528 41.449047 41.532044 191.637713 121.096026 29.116231 29.117179 22.041719 15.956823 15.954251 15.957653 15.954043 15.954188 15.954619 15.954577 15.954569 18.391853 17.449471 17.467351 17.468333 2.506332 2.846818 2.149175 1.606133 1.886129 2.157029 1.628898 1.830913 1.590824 1.849412 1.402219 1.593511 1.511351 1.665262 1.978408 1.292942 1.240802 1.490075 2.285359 1.737506 1.507576 2.099312 1.220546 1.533980 2.215364 1.586417 1.181172 2.453746 1.909141 1.752735 1.793366 1.401316 2.055497 2.046946 2.087030 2.450584 1.755526 1.302878 1.926939 1.128172 1.290543 2.129218 1.552193 1.865510 1.792839 1.144609 1.577605 1.201246 1.967246 1.458664 1.246161 1.585172 1.729003 1.296402 1.332670 1.312551 1.652114 2.115172 1.909827 1.975266 1.537060 1.868595 1.625191 1.490855 2.106582 1.817269 2.360272 1.453929 2.369842 2.112206 1.531865 2.811349 2.590031 2.608163 2.700219 2.980073 2.776077 2.730560 2.206968 2.535857 2.655947 2.246052 2.498830 2.532772 2.199514 2.610949 2.683378 3.096614 2.833518 3.669789 3.100389 2.991403 2.900906 3.003264 2.985406 3.086068 2.892004 2.808547 2.594184 2.950435 2.812786 2.765758 3.709064 2.980843 4.823615 5.185066 13.846843 13.846166 13.934389 29.730104 57.412138 57.402072 57.407682 57.401587 57.406680 57.389948 57.398202 57.381306 80.068644 105.853793 105.841480 495.189329 9.069959452869D+02 PT949.300S 2018-01-21T14:49:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C C C H H H H H 0.204901 -0.450425 -0.220346 0.236651 0.257850 -0.338717 -0.295798 0.453622 -0.392470 -0.356805 0.116092 -0.691952 0.275679 0.285032 0.267450 0.261718 0.387518 0.00000 -10.01760 -10.00109 -9.94863 -9.94124 -9.94109 -9.94025 -9.93971 -7.69785 -5.72167 -5.71160 -5.71080 -1.02564 -0.94504 -0.91705 -0.81634 -0.75647 -0.71705 -0.71216 -0.65670 -0.59218 -0.57563 -0.53360 -0.49361 -0.45235 -0.42823 -0.41686 -0.41600 -0.40747 -0.40721 -0.40352 -0.37952 -0.37246 -0.34940 -0.34574 -0.33033 -0.28774 -0.27670 -0.26067 -0.24536 -0.23441 -0.22256 -0.11471 -0.06858 -0.04851 -0.04201 0.01553 0.02452 0.03095 0.07619 0.09167 0.11574 0.12135 0.12934 0.14054 0.15668 0.16158 0.18875 0.20074 0.22922 0.23655 0.24518 0.24922 0.25708 0.27253 0.28888 0.29897 0.30687 0.32337 0.33157 0.34557 0.36066 0.36595 0.37578 0.37940 0.38620 0.38652 0.40329 0.40490 0.41139 0.43876 0.46967 0.47766 0.49469 0.54934 0.56023 0.56658 0.58798 0.60058 0.62002 0.62324 0.63589 0.64192 0.65380 0.67604 0.69839 0.76924 0.78399 0.79672 0.81928 0.82021 0.83575 0.88082 0.90243 0.93051 0.94271 0.98642 1.02712 1.04821 1.08229 1.16965 1.20650 1.23606 1.32157 1.32510 1.43959 1.56849 1.70827 5.09076 5.09261 5.16920 7.40023 22.24031 22.37600 22.44373 22.53225 22.54222 22.61776 22.68136 22.74039 31.46253 41.44905 41.53204 191.63771 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 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 -88.09634 -18.82077 -18.77531 -14.06605 -10.04897 -10.01760 -10.00109 -9.94863 -9.94124 -9.94109 -9.94025 -9.93971 -7.69785 -5.72167 -5.71160 -5.71080 -1.02564 -0.94504 -0.91705 -0.81634 -0.75647 -0.71705 -0.71216 -0.65670 -0.59218 -0.57563 -0.53360 -0.49361 -0.45235 -0.42823 -0.41686 -0.41600 -0.40747 -0.40721 -0.40352 -0.37952 -0.37246 -0.34940 -0.34574 -0.33033 -0.28774 -0.27670 -0.26067 -0.24536 -0.23441 -0.22256 -0.11471 -0.06858 -0.04851 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0.08281 -0.00003 0.01051 0.10011 -0.05102 -0.00424 -0.06270 0.18508 0.00000 0.00031 -0.44910 0.19369 0.03240 0.00104 -1.10794 -0.93102 0.88740 -0.39531 -0.18526 -0.35799 -0.74802 -0.42748 -0.43222 0.03808 -0.78218 0.86287 -0.13763 0.27731 -0.11369 -0.14936 0.24400 0.07758 -0.12842 0.33521 0.00000 0.00086 0.00330 -0.05802 -0.02283 -0.00472 0.05561 0.05886 -0.01246 -0.05301 -0.01027 -0.02325 -0.00621 -0.01134 -0.00360 -0.01148 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74108 1.22729 0.97830 1.00770 1.10101 0.81660 1.78799 1.80419 1.80273 0.21364 0.21018 0.21054 0.55485 0.76868 0.74779 0.25545 0.81924 0.79406 1.13236 0.85939 0.95231 0.89224 1.04650 1.13024 1.26980 0.26929 0.36858 0.52010 1.13254 0.85915 0.97631 0.85771 1.22653 1.12460 1.02116 0.36830 0.30201 0.37863 1.15903 0.83121 0.83759 0.50993 1.01358 1.07638 1.04465 -0.45572 0.33716 0.33178 1.17433 0.81400 0.75542 0.44344 0.88400 0.92890 0.80359 -0.07914 -0.22716 0.23707 1.17441 0.81401 0.75646 0.56200 0.92807 0.94702 0.72856 0.07111 0.12666 0.21357 1.17441 0.81401 0.75619 0.56302 0.92742 0.94743 0.72957 0.03377 0.13197 0.21678 1.17436 0.81422 0.76700 0.27945 0.80271 0.96215 0.82301 -0.11552 -0.20653 0.20196 1.17437 0.81406 0.75429 0.55119 0.92685 0.92136 0.76957 0.08685 0.13450 0.23891 1.17437 0.81406 0.75390 0.54991 0.92683 0.92073 0.76976 0.08720 0.13175 0.24010 1.17463 0.81387 0.80680 0.22945 0.91982 0.79534 0.72772 0.14163 0.09765 0.17812 1.17452 0.81433 0.79747 0.77792 0.99621 0.76950 0.78725 0.23124 0.21735 0.21274 0.50901 0.21151 0.51027 0.20744 0.51165 0.22651 0.51181 0.22776 0.47151 0.14009 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C C C H H H H H 0.158692 -0.440805 -0.246954 0.314398 0.265555 -0.321848 -0.294560 0.497201 -0.371938 -0.368622 0.114969 -0.778530 0.279480 0.282287 0.261846 0.260433 0.388394 0.00000 -5.57755544e-01 -5.32316733e-01 1.89954811e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4177 -1.3530 0.0483 1.9603 -87.0941 -71.5620 -77.6207 7.9340 -0.0327 -0.1834 -8.3352 7.1969 1.1383 7.9340 -0.0327 -0.1834 -235.8627 1.9398 11.2897 -31.9495 -41.6052 6.3550 -44.1388 1.0582 3.3958 -0.1633 -4720.2588 -391.2272 -84.4754 201.9949 30.7019 -7.4174 2.8412 31.1642 4.8656 -874.8189 -792.0401 -92.4092 1.4606 9.8539 -5.4342 0 -910.4073263 3.108E-9 8.385E-5 -6.1969989,5.350737,0.8462619,5.8987302,-0.0243025,-0.1363272 C01 [X(C8H5N1O2S1)] -0.5577555 -0.5323167 0.0189955 @ -0.000044604 -0.000006044 -0.000000923 -0.000000658 -0.000131745 -0.000011339 -0.000040881 0.000037511 -0.000019030 -0.000175133 -0.000019680 -0.000001837 -0.000045597 -0.000026001 -0.000013197 0.000043191 0.000028281 -0.000002867 -0.000005706 0.000013670 -0.000003434 -0.000269431 -0.000047559 0.000007035 -0.000024436 0.000009854 0.000000814 0.000006513 0.000021190 -0.000000889 0.000129921 0.000067076 0.000051613 0.000442657 0.000027698 -0.000006390 -0.000012898 -0.000000901 0.000002058 -0.000008826 -0.000008920 -0.000000412 0.000006908 -0.000003830 0.000001203 0.000001585 0.000001365 -0.000001598 -0.000002605 0.000038035 -0.000000809 174.15609999999998 AuxInfo=1/0/N:6,7,9,10,12,5,8,11,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.2,11.1,12.1/rA:17S1OO1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s2s3s5;s1s4;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242946 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15609999999998 0 1 AuxInfo=1/0/N:6,7,9,10,12,5,8,11,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.2,11.1,12.1/rA:17S1OO1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s2s3s5;s1s4;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21202.inp" -scrdir="/scratch/" chk=000242946-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 000242946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000443 0.000084 0.035887 0.006837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.945617e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.1172298191 138 320 138 46 46 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:6,7,9,10,12,5,8,11,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.2,11.1,12.1/rA:17S1OO1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s2s3s5;s1s4;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 9.185616 0.000000 9.289123 2.323845 0.000000 2.834863 6.390056 6.480325 0.000000 7.039651 2.403048 2.441409 4.204830 0.000000 6.448039 3.708398 2.898980 3.700979 1.420092 0.000000 6.442357 2.778022 3.710908 3.702909 1.419706 2.456325 0.000000 4.211501 5.046039 5.128606 1.376659 2.828171 2.445087 2.447449 0.000000 5.080188 4.854190 4.301762 2.426013 2.451176 1.403562 2.836612 1.425178 0.000000 5.070698 4.182750 4.888719 2.425685 2.449739 2.833339 1.404733 1.424807 2.469323 0.000000 8.524017 1.404403 1.255152 5.689158 1.484984 2.492683 2.541489 4.312568 3.790813 3.822938 0.000000 1.627152 7.577288 7.674723 1.207711 5.412512 4.859210 4.856346 2.584352 3.522830 3.516180 6.896868 0.000000 7.230283 4.049799 2.563790 4.598857 2.169609 1.094581 3.439695 3.445407 2.177872 3.927659 2.669678 5.696448 0.000000 7.213129 2.411843 4.013070 4.594816 2.174008 3.442186 1.093060 3.443279 3.929557 2.173678 2.758819 5.684552 4.333163 0.000000 4.885582 5.836433 4.976878 2.659828 3.448706 2.179122 3.930385 2.181036 1.093893 3.455468 4.670814 3.502642 2.528210 5.023382 0.000000 4.867235 4.835285 5.854869 2.658469 3.447295 3.927169 2.179422 2.180126 3.455187 1.093959 4.717266 3.489924 5.021567 2.521203 4.350429 0.000000 10.156210 0.994441 2.387974 7.347896 3.257542 4.445153 3.768910 5.991379 5.687405 5.173376 1.965195 8.542016 4.593795 3.374263 6.615686 5.825761 0.000000 C8H5NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:6,7,9,10,12,5,8,11,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.2,11.1,12.1/rA:17S1OO1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s2s3s5;s1s4;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;; 3.7093804 0.2747806 0.2558295 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= 3741 NPrTT= 19181 LenC2= 3314 LenP2D= 11629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.90D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 131 131 131 131 131 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -910.212848515646 -910.124805939949 0.088042575697 -910.316135804754 -0.191329864805 -910.283203086314 0.032932718441 -910.384949106099 -0.101746019785 -910.405730302315 -0.020781196216 -910.406984964781 -0.001254662466 -910.407260093481 -0.000275128700 -910.407359527007 -0.000099433526 -910.407366625306 -0.000007098299 -910.407327165258 0.000039460048 -910.407326586647 0.000000578610 -910.407327499372 -0.000000912725 -910.407327491353 0.000000008019 -910.407327520891 -0.000000029538 -910.407327525047 -0.000000004156 -910.407327525115 -0.000000000067 -910.407327525150 -0.000000000035 -910.407327525152 -0.000000000003 -910.407327525 19 9.069959327635e+02 -3.446258824163e+03 9.767383340556e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346492. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.84D-15 1.85D-09 XBig12= 1.09D+03 2.87D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.84D-15 1.85D-09 XBig12= 4.20D+02 6.60D+00. 51 vectors produced by pass 2 Test12= 7.84D-15 1.85D-09 XBig12= 2.95D+00 2.59D-01. 51 vectors produced by pass 3 Test12= 7.84D-15 1.85D-09 XBig12= 5.28D-03 1.73D-02. 46 vectors produced by pass 4 Test12= 7.84D-15 1.85D-09 XBig12= 5.08D-06 5.65D-04. 14 vectors produced by pass 5 Test12= 7.84D-15 1.85D-09 XBig12= 4.16D-09 1.50D-05. 2 vectors produced by pass 6 Test12= 7.84D-15 1.85D-09 XBig12= 3.63D-13 8.44D-08. 1 vectors produced by pass 7 Test12= 7.84D-15 1.85D-09 XBig12= 3.48D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.35D-15 Solved reduced A of dimension 267 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.252 2.719 95.874 0.005 0.000 42.531 619.941 19.940 208.871 0.022 -0.009 59.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT493.900S 2018-01-21T14:51:46.000+01:00 -88.09634 -18.82077 -18.77531 -14.06605 -10.04897 -10.01760 -10.00109 -9.94864 -9.94124 -9.94109 -9.94025 -9.93971 -7.69785 -5.72167 -5.71160 -5.71080 -1.02564 -0.94504 -0.91705 -0.81634 -0.75647 -0.71705 -0.71216 -0.65671 -0.59218 -0.57563 -0.53360 -0.49361 -0.45235 -0.42823 -0.41686 -0.41600 -0.40747 -0.40721 -0.40352 -0.37952 -0.37246 -0.34940 -0.34574 -0.33033 -0.28774 -0.27670 -0.26067 -0.24536 -0.23441 -0.22256 -0.11471 -0.06858 -0.04851 -0.04201 0.01553 0.02452 0.03095 0.07619 0.09167 0.11574 0.12135 0.12934 0.14054 0.15668 0.16158 0.18875 0.20074 0.22922 0.23655 0.24518 0.24922 0.25708 0.27253 0.28888 0.29897 0.30688 0.32337 0.33157 0.34557 0.36066 0.36595 0.37577 0.37940 0.38619 0.38651 0.40329 0.40490 0.41139 0.43876 0.46967 0.47766 0.49469 0.54934 0.56023 0.56658 0.58798 0.60058 0.62001 0.62324 0.63589 0.64192 0.65380 0.67603 0.69839 0.76925 0.78398 0.79672 0.81928 0.82020 0.83575 0.88082 0.90243 0.93052 0.94271 0.98642 1.02711 1.04821 1.08229 1.16965 1.20651 1.23606 1.32157 1.32510 1.43959 1.56849 1.70827 5.09076 5.09261 5.16920 7.40023 22.24031 22.37600 22.44373 22.53225 22.54222 22.61776 22.68136 22.74039 31.46253 41.44905 41.53204 191.63771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C C C H H H H H 0.158693 -0.440801 -0.246953 0.314395 0.265540 -0.321827 -0.294566 0.497204 -0.371952 -0.368605 0.114964 -0.778530 0.279478 0.282287 0.261849 0.260430 0.388395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N C C C C C C C C 0.158693 -0.052406 -0.246953 0.314395 0.265540 -0.042349 -0.012280 0.497204 -0.110103 -0.108175 0.114964 -0.778530 0.00000 5.62930787e-01 -5.27178798e-01 3.73701624e-04 2.80251928e+02 2.71866746e+00 9.58736220e+01 5.33045920e-03 -4.30939188e-04 4.25310732e+01 -6.7699 -4.7716 -0.0020 -0.0012 0.0008 9.1868 22.4960 44.8261 74.7538 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 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 22.4910 44.8216 74.7509 137.0310 185.2173 268.8830 301.6597 369.2650 408.5822 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