Gaussian 09 GINC-KIMIK2109 CBGUSER 000005443 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.13869999999997 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:16SOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28553.inp" -scrdir="/scratch/" chk=000005443.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 15 10 16 10 5 6 10 7 8 11 9 12 9 13 14 1.7893 1.3414 1.3596 0.9811 1.2329 1.3948 1.3949 1.4586 1.3949 1.3949 1.0872 1.3949 1.0873 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 97.372 111.8654 119.9978 122.3256 117.6766 121.8719 118.1217 120.0064 120.0039 120.7667 119.2294 119.9958 121.4739 118.5302 119.9944 120.0112 119.9944 120.0017 120.0234 119.9749 122.4347 112.3113 125.254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 7 3 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 162.9013 -17.0855 -0.0151 -179.9674 -179.977 0.0096 -0.0016 179.9849 0.0 179.997 -179.9765 0.0205 -90.0315 90.0178 89.9444 -90.0063 179.9775 -0.1252 -0.0096 179.8878 -0.0096 -179.987 179.9934 0.016 0.0 179.9748 -179.9004 0.0744 0.0096 -179.9652 179.987 0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2778 LenP2D= 9856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.56D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.01322 0.01892 0.02099 0.02129 0.02154 0.02158 0.02160 0.02171 0.02182 0.02336 0.02746 0.05872 0.12974 0.14522 0.15705 0.15875 0.16014 0.16654 0.18565 0.21354 0.21984 0.22719 0.24461 0.25283 0.26310 0.28040 0.32594 0.34994 0.35136 0.35268 0.35383 0.36600 0.40787 0.42113 0.43657 0.44577 0.47223 0.50262 0.53167 0.54769 0.84480 RFO step: Lambda=-2.92601250D-07. 1 2 0.00068114 0.00000038 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.46041 2.63748 2.65790 1.87911 2.37638 2.70359 2.69058 2.79577 2.68346 2.65405 2.06550 2.66047 2.07147 2.67609 2.06801 2.07018 1.63043 1.88942 2.08667 2.10775 2.08877 2.11758 2.09523 2.07037 2.11505 2.05670 2.11143 2.11283 2.08839 2.08196 2.08005 2.10102 2.10212 2.10140 2.08286 2.09893 2.11056 1.97288 2.19974 3.13338 -0.00675 0.00019 3.14137 -3.14000 0.00014 0.00064 3.14079 -0.00015 3.14106 -3.14081 0.00041 -3.13670 0.00446 0.00395 -3.13808 3.14019 -0.00134 0.00003 -3.14151 -0.00001 3.14109 -3.14121 -0.00011 -0.00020 -3.14137 3.14134 0.00016 0.00019 3.14136 -3.14091 0.00026 0.00003 -0.00007 -0.00002 -0.00008 0.00014 -0.00005 0.00011 -0.00002 -0.00003 0.00003 -0.00001 0.00009 0.00002 0.00008 0.00001 0.00002 0.00013 -0.00004 0.00000 -0.00013 0.00013 -0.00007 0.00004 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00005 -0.00006 -0.00002 -0.00004 0.00007 -0.00001 -0.00004 0.00006 -0.00001 0.00008 -0.00008 0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00012 -0.00001 0.00008 0.00003 0.00002 -0.00001 0.00007 -0.00003 -0.00004 -0.00002 -0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00011 -0.00005 0.00003 -0.00023 0.00020 -0.00003 0.00003 0.00000 -0.00006 -0.00002 0.00008 -0.00002 -0.00013 0.00015 0.00003 0.00003 -0.00007 0.00002 0.00002 -0.00003 -0.00006 0.00005 0.00001 0.00078 0.00059 0.00000 0.00017 0.00000 0.00018 0.00003 0.00021 -0.00011 -0.00006 -0.00014 -0.00009 -0.00087 -0.00068 -0.00084 -0.00065 0.00004 0.00014 -0.00014 -0.00004 -0.00001 0.00019 -0.00006 0.00013 0.00003 0.00009 -0.00007 -0.00001 0.00005 -0.00002 -0.00014 -0.00021 -0.00006 -0.00038 -0.00014 -0.00026 0.00012 -0.00008 0.00022 -0.00015 -0.00004 0.00010 -0.00001 0.00025 0.00006 0.00013 0.00003 0.00004 0.00061 -0.00006 -0.00006 -0.00002 0.00008 -0.00003 -0.00001 0.00004 0.00010 0.00014 -0.00024 0.00006 0.00049 -0.00055 -0.00010 -0.00033 0.00043 -0.00005 -0.00030 0.00034 -0.00001 0.00026 -0.00026 0.00034 -0.00026 0.00041 0.00044 -0.00015 0.00044 0.00007 0.00065 -0.00020 -0.00011 -0.00042 -0.00033 0.00042 0.00045 0.00064 0.00067 0.00006 -0.00001 -0.00052 -0.00059 0.00003 -0.00001 -0.00006 -0.00010 0.00036 0.00004 0.00043 0.00011 -0.00011 0.00021 -0.00007 0.00026 0.00000 -0.00027 -0.00015 -0.00017 0.00016 -0.00006 0.00021 -0.00008 -0.00006 0.00006 -0.00003 0.00017 0.00005 0.00015 0.00002 0.00004 0.00072 -0.00012 -0.00003 -0.00025 0.00028 -0.00006 0.00002 0.00004 0.00004 0.00012 -0.00016 0.00004 0.00036 -0.00040 -0.00007 -0.00030 0.00036 -0.00003 -0.00028 0.00031 -0.00007 0.00032 -0.00024 0.00111 0.00033 0.00041 0.00061 -0.00015 0.00062 0.00010 0.00087 -0.00031 -0.00017 -0.00056 -0.00042 -0.00045 -0.00023 -0.00020 0.00002 0.00010 0.00013 -0.00066 -0.00063 0.00003 0.00018 -0.00012 0.00003 0.00038 0.00013 0.00035 0.00010 -0.00006 0.00019 -0.00021 0.00004 3.46042 2.63721 2.65775 1.87893 2.37653 2.70353 2.69078 2.79569 2.68339 2.65410 2.06547 2.66064 2.07153 2.67624 2.06804 2.07022 1.63115 1.88931 2.08664 2.10750 2.08905 2.11752 2.09525 2.07042 2.11509 2.05682 2.11127 2.11287 2.08875 2.08156 2.07998 2.10072 2.10248 2.10137 2.08258 2.09924 2.11049 1.97320 2.19950 3.13449 -0.00642 0.00060 -3.14120 -3.14015 0.00076 0.00074 -3.14153 -0.00047 3.14089 -3.14137 -0.00001 -3.13714 0.00423 0.00375 -3.13806 3.14029 -0.00122 -0.00063 3.14105 0.00002 3.14127 -3.14133 -0.00008 0.00019 -3.14124 -3.14149 0.00027 0.00013 3.14155 -3.14112 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000048 0.002454 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.079955e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 15 10 16 10 5 6 10 7 8 11 9 12 9 13 14 1.8312 1.3957 1.4065 0.9944 1.2575 1.4307 1.4238 1.4795 1.42 1.4045 1.093 1.4079 1.0962 1.4161 1.0943 1.0955 -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 = 0.0001|-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 = 0.0001|-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 5 10 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 93.4169 108.256 119.5572 120.765 119.6777 121.3284 120.0478 118.6237 121.1836 117.8401 120.9763 121.0565 119.6561 119.2873 119.1778 120.3796 120.4426 120.4011 119.339 120.2598 120.9263 113.0377 126.036 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 7 3 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 179.5293 -0.3867 0.011 -180.0125 -179.9089 0.0082 0.0367 -180.0462 -0.0088 179.9695 -179.955 0.0233 -179.7194 0.2556 0.2261 -179.7989 179.9199 -0.0771 0.0017 180.0047 -0.0007 179.9711 -179.9784 -0.0065 -0.0113 -179.9875 -180.0144 0.0094 0.0107 179.9867 -179.9611 -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 0 148.13869999999997 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:16SOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.624660 0.000000 3.655801 2.273028 0.000000 2.789758 2.341324 2.392433 0.000000 1.789327 3.220961 3.302613 1.394792 0.000000 4.082026 3.159641 3.237572 1.394872 2.415893 0.000000 2.738660 4.446348 4.566081 2.416008 1.394884 2.789758 0.000000 4.578488 4.402060 4.519293 2.416042 2.789744 1.394878 2.416091 0.000000 4.047278 4.926617 5.060360 2.789762 2.415948 2.416008 1.394872 1.394966 0.000000 3.132739 1.359585 1.232923 1.458625 2.499764 2.441990 3.769133 3.731053 4.247599 0.000000 4.952497 3.235454 3.277988 2.163110 3.406225 1.087161 3.876849 2.146765 3.396004 2.652716 0.000000 2.880436 5.287934 5.410074 3.411021 2.170621 3.876786 1.087286 3.391296 2.139301 4.665674 4.963767 0.000000 5.664498 5.205205 5.323431 3.400324 3.875828 2.154236 3.400259 1.086084 2.154136 4.595401 2.468987 4.284031 0.000000 4.892848 5.983123 6.128381 3.875888 3.400382 3.400110 2.154395 2.153964 1.086127 5.333637 4.290569 2.457678 2.480567 0.000000 1.341381 4.696948 4.947461 3.669287 2.370006 4.765224 2.648238 4.909664 4.031981 4.314608 5.753388 2.288474 5.959165 4.643016 0.000000 4.230153 0.981063 2.389767 3.209317 4.081311 4.008889 5.365360 5.310417 5.878654 1.950506 3.929217 6.177926 6.074999 6.943630 5.378018 0.000000 1.4991685 1.1108266 0.7153655 -9.93339 -9.92236 -9.92089 -9.91880 -9.91396 -7.70412 -5.72744 -5.72155 -5.71268 -1.04058 -0.95158 -0.81770 -0.74303 -0.72192 -0.66584 -0.61967 -0.57267 -0.54957 -0.49573 -0.45594 -0.44251 -0.42057 -0.41391 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74100 1.22741 0.97684 1.00840 1.07428 0.89710 1.79854 1.78976 1.80983 0.21027 0.21200 0.20937 0.71209 0.59504 0.84445 0.61519 0.31295 0.94014 1.13232 0.85941 0.95590 0.86287 1.06751 1.25571 1.14681 0.25630 0.50242 0.33910 1.13252 0.85916 0.97809 0.84944 1.23131 1.00684 1.14486 0.34971 0.36382 0.29202 1.17420 0.81392 0.75980 0.32724 0.90373 0.92550 0.83738 -0.11361 -0.30418 0.18813 1.17434 0.81389 0.74081 0.69573 0.92736 0.87449 0.81138 0.10183 -0.02529 0.26734 1.17436 0.81403 0.75655 0.52856 0.93166 0.93697 0.76152 0.06711 0.15703 0.23397 1.17433 0.81407 0.75320 0.48283 0.90912 0.94378 0.78619 -0.04875 0.16764 0.23562 1.17436 0.81416 0.75576 0.49680 0.92439 0.93940 0.76735 0.01395 0.10393 0.24185 1.17439 0.81412 0.75881 0.50798 0.94949 0.91986 0.75185 0.15878 -0.03484 0.23239 1.17453 0.81380 0.80808 0.24727 0.93799 0.73549 0.81395 0.15479 0.21103 0.08062 0.51803 0.22911 0.51916 0.24126 0.51912 0.23948 0.51936 0.24011 0.51374 0.36964 0.47788 0.13617 -2.2366 0.0498 1.8741 2.9184 -55.9337 -55.7453 -72.7861 3.9125 6.0506 -0.8002 5.5547 5.7431 -11.2977 3.9125 6.0506 -0.8002 -1.9193 47.4841 -1.5487 -16.5347 24.2888 23.3785 -2.8048 18.9698 4.9550 4.6815 -901.1210 -746.2241 -173.6656 37.8746 78.9254 48.8296 -19.4858 1.6635 1.6163 -306.5892 -224.6959 -184.2528 14.4727 -2.6020 9.7853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.13869999999997 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:16SOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.558826 0.000000 2.781436 2.318967 0.000000 2.850322 2.407420 2.441138 0.000000 1.831171 3.741097 2.958712 1.430677 0.000000 4.168104 2.735428 3.692030 1.423791 2.466511 0.000000 2.823778 4.856163 4.373012 2.451489 1.420024 2.813304 0.000000 4.688091 4.138852 4.897040 2.463832 2.857062 1.404461 2.450573 0.000000 4.144123 5.016664 5.163534 2.832126 2.461958 2.432525 1.407860 1.416125 0.000000 3.153189 1.406499 1.257525 1.479459 2.530025 2.510352 3.816122 3.807808 4.311395 0.000000 5.012520 2.315378 3.943239 2.162269 3.443546 1.093018 3.906032 2.178849 3.433107 2.685746 0.000000 2.947963 5.849526 5.066572 3.447874 2.181389 3.909390 1.096177 3.438149 2.166465 4.706366 5.002184 0.000000 5.782412 4.760546 5.843246 3.455221 3.951405 2.173629 3.443062 1.094344 2.184815 4.683064 2.520467 4.341130 0.000000 4.989893 6.082598 6.240637 3.927557 3.447111 3.428907 2.166461 2.183812 1.095492 5.406873 4.347132 2.480864 2.522646 0.000000 1.395692 5.769105 4.163424 3.729053 2.367656 4.823763 2.630528 4.957783 4.035444 4.387688 5.810211 2.215233 6.014002 4.627066 0.000000 4.985953 0.994380 2.368104 3.254653 4.476543 3.725833 5.696231 5.130100 5.965318 1.960430 3.278685 6.638669 5.749503 7.041908 6.293007 0.000000 1.4244257 1.1777370 0.6446957 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2770 LenP2D= 9783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.79D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -818.011898527844 -817.976722789854 0.035175737990 -818.138986167272 -0.162263377418 -817.991275986099 0.147710181173 -818.210296539356 -0.219020553257 -818.226989307093 -0.016692767737 -818.227887598980 -0.000898291887 -818.227964837875 -0.000077238895 -818.227969674205 -0.000004836330 -818.227970529193 -0.000000854988 -818.227977027767 -0.000006498573 -818.227977122884 -0.000000095117 -818.227977027986 0.000000094898 -818.227977149372 -0.000000121386 -818.227977155101 -0.000000005729 -818.227977155212 -0.000000000111 -818.227977155260 -0.000000000048 -818.227977155254 0.000000000006 -818.227977155 18 8.158625767726e+02 -3.068552959135e+03 8.641975332945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385350. IVT= 63462 IEndB= 63462 NGot= 2818572288 MDV= 2792151397 LenX= 2792151397 LenY= 2792136556 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79929648e-01 1.95767281e-02 7.37323765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.033540816 -0.004068410 -0.007157159 -0.003035816 0.001836530 0.028859047 0.018396146 0.002657188 -0.026120586 -0.004482835 0.002570308 0.002320996 -0.007202044 -0.010860158 0.002636163 -0.004556258 0.010072848 -0.000860230 -0.013486683 0.000187267 -0.000670518 -0.006090972 0.012101283 -0.000817425 -0.009410090 -0.001496290 0.000895636 0.004279276 -0.005288719 -0.003100068 0.004585397 0.003477926 0.000156154 -0.000977401 -0.005881564 -0.000365977 -0.002896827 0.005223574 0.000019212 -0.006133086 -0.000887219 0.000187794 -0.015180676 -0.010168798 0.005876469 0.012651052 0.000524236 -0.001859509 0.033540816 0.009775562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.249043934495 -818.249195604296 -0.000151669801 -818.249194782624 0.000000821672 -818.249196574924 -0.000001792300 -818.249174213963 0.000022360960 -818.249173258741 0.000000955222 -818.249174477917 -0.000001219176 -818.249174473969 0.000000003948 -818.249174518816 -0.000000044847 -818.249174519774 -0.000000000958 -818.249174519792 -0.000000000018 -818.249174519803 -0.000000000010 -818.249174520 12 8.151709566870e+02 -3.054725266054e+03 8.578050637051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27384204. IVT= 63462 IEndB= 63462 NGot= 2818572288 MDV= 2792151397 LenX= 2792151397 LenY= 2792136556 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= 7260 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 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 -88.103859 -18.812032 -18.769122 -10.040598 -9.965392 -9.941234 -9.929912 -9.928306 -9.925628 -9.920668 -7.705217 -5.728377 -5.723156 -5.714330 -1.018117 -0.937252 -0.805915 -0.732152 -0.714001 -0.660319 -0.607088 -0.569512 -0.532315 -0.487013 -0.446255 -0.430225 -0.416429 -0.403463 -0.403313 -0.390054 -0.356371 -0.345407 -0.336440 -0.327450 -0.305566 -0.281884 -0.270077 -0.247740 -0.234124 -0.205236 -0.094727 -0.052961 -0.008317 -0.004931 0.023742 0.039613 0.095505 0.107670 0.121349 0.123090 0.145805 0.160039 0.186083 0.202720 0.227018 0.241986 0.251442 0.252471 0.268328 0.285149 0.323296 0.334599 0.346465 0.353341 0.364334 0.373299 0.382116 0.385939 0.393381 0.396945 0.416793 0.417863 0.431906 0.456499 0.469500 0.496877 0.513443 0.558952 0.569829 0.585243 0.599397 0.617900 0.628186 0.655500 0.676467 0.700937 0.731078 0.784365 0.784933 0.797085 0.829705 0.877189 0.898230 0.923749 0.955429 0.981113 1.020462 1.037234 1.087919 1.121322 1.152352 1.227460 1.303134 1.454689 1.585759 1.716579 5.086331 5.141093 5.210247 7.418404 22.244662 22.477214 22.550364 22.561671 22.647452 22.664560 22.757775 41.459163 41.541278 191.667965 121.095968 29.116278 29.116990 15.956543 15.955685 15.954073 15.955888 15.955072 15.954550 15.955633 18.392148 17.452581 17.460049 17.473441 2.501093 2.843691 1.550134 1.835223 1.653384 1.972584 1.789044 1.491542 1.784808 1.338860 1.593343 1.471900 1.869871 1.637915 1.584836 1.399227 1.779979 1.157341 1.983574 1.554810 1.865731 1.921869 1.752898 1.283294 2.479034 1.694595 1.838319 1.477225 1.794540 1.927719 2.130711 1.633276 1.888853 1.399367 1.195258 1.365358 2.430622 1.566698 1.394724 1.205748 1.221829 1.525806 1.528101 1.257219 1.602947 1.282041 1.385983 1.996406 1.750935 1.870903 1.427777 2.098344 1.929646 1.571900 1.989339 1.864135 1.514947 2.267905 2.067321 2.154018 2.388597 1.587088 2.974584 2.609164 2.628779 2.190257 2.890520 2.313738 2.457899 2.694976 2.604745 2.533552 2.616135 2.834335 2.632044 2.512669 3.051378 2.539714 2.868615 2.819047 3.025144 2.914734 2.881281 2.841330 2.956052 2.771789 2.880110 2.821942 2.753794 2.970742 4.819665 5.206092 13.839369 13.881950 13.864097 29.756258 57.410805 57.404843 57.405092 57.403153 57.392925 57.397069 57.381591 105.853400 105.841484 495.231442 8.151709566870D+02 PT1227.900S 2017-04-14T04:03:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C C C H H H H H H 0.025320 -0.378358 -0.207771 0.487902 -0.381891 -0.361764 -0.218044 -0.231954 -0.232837 0.022449 0.252861 0.239579 0.241405 0.240532 0.116622 0.385951 0.00000 -9.94123 -9.92991 -9.92831 -9.92563 -9.92067 -7.70522 -5.72838 -5.72316 -5.71433 -1.01812 -0.93725 -0.80591 -0.73215 -0.71400 -0.66032 -0.60709 -0.56951 -0.53232 -0.48701 -0.44626 -0.43023 -0.41643 -0.40346 -0.40331 -0.39005 -0.35637 -0.34541 -0.33644 -0.32745 -0.30557 -0.28188 -0.27008 -0.24774 -0.23412 -0.20524 -0.09473 -0.05296 -0.00832 -0.00493 0.02374 0.03961 0.09551 0.10767 0.12135 0.12309 0.14580 0.16004 0.18608 0.20272 0.22702 0.24199 0.25144 0.25247 0.26833 0.28515 0.32330 0.33460 0.34647 0.35334 0.36433 0.37330 0.38212 0.38594 0.39338 0.39695 0.41679 0.41786 0.43191 0.45650 0.46950 0.49688 0.51344 0.55895 0.56983 0.58524 0.59940 0.61790 0.62819 0.65550 0.67647 0.70094 0.73108 0.78437 0.78493 0.79708 0.82970 0.87719 0.89823 0.92375 0.95543 0.98111 1.02046 1.03723 1.08792 1.12132 1.15235 1.22746 1.30313 1.45469 1.58576 1.71658 5.08633 5.14109 5.21025 7.41840 22.24466 22.47721 22.55036 22.56167 22.64745 22.66456 22.75778 41.45916 41.54128 191.66796 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 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 -88.10386 -18.81203 -18.76912 -10.04060 -9.96539 -9.94123 -9.92991 -9.92831 -9.92563 -9.92067 -7.70522 -5.72838 -5.72316 -5.71433 -1.01812 -0.93725 -0.80591 -0.73215 -0.71400 -0.66032 -0.60709 -0.56951 -0.53232 -0.48701 -0.44626 -0.43023 -0.41643 -0.40346 -0.40331 -0.39005 -0.35637 -0.34541 -0.33644 -0.32745 -0.30557 -0.28188 -0.27008 -0.24774 -0.23412 -0.20524 -0.09473 -0.05296 -0.00832 -0.00493 0.02374 0.03961 0.09551 0.10767 0.12135 0.12309 0.14580 0.16004 0.18608 0.20272 0.22702 0.24199 0.25144 0.25247 0.26833 0.28515 0.32330 0.33460 0.34647 0.35334 0.36433 0.37330 0.38212 0.38594 0.39338 0.39695 0.41679 0.41786 0.43191 0.45650 0.46950 0.49688 0.51344 0.55895 0.56983 0.58524 0.59940 0.61790 0.62819 0.65550 0.67647 0.70094 0.73108 0.78437 0.78493 0.79708 0.82970 0.87719 0.89823 0.92375 0.95543 0.98111 1.02046 1.03723 1.08792 1.12132 1.15235 1.22746 1.30313 1.45469 1.58576 1.71658 5.08633 5.14109 5.21025 7.41840 22.24466 22.47721 22.55036 22.56167 22.64745 22.66456 22.75778 41.45916 41.54128 191.66796 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00004 -0.00202 0.00000 0.00030 0.00064 0.00714 0.01950 -0.00346 0.02012 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0.09416 0.25792 0.00120 -0.02471 0.09477 -0.38441 -0.63622 0.04340 0.22158 -1.66407 0.02657 -0.37900 -0.21222 -0.81402 -0.30412 -0.21425 0.44989 1.01969 0.12741 0.35327 0.00669 0.22200 0.13106 -0.14031 -0.32817 -0.00007 -0.01205 -0.01461 -0.02301 -0.03077 0.06408 0.00842 0.06362 -0.03045 0.03013 -0.01685 -0.01176 -0.00283 -0.00490 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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0.30488 0.38312 1.17430 0.81397 0.75142 0.44262 0.88103 0.91182 0.83047 -0.05265 -0.29338 0.22136 1.17446 0.81388 0.73969 0.72219 0.91832 0.86181 0.77413 0.12012 -0.02289 0.25671 1.17441 0.81401 0.75754 0.55653 0.93373 0.93588 0.73179 0.02969 0.15845 0.21998 1.17438 0.81412 0.75326 0.50165 0.89636 0.93494 0.78533 -0.04621 0.12597 0.24141 1.17439 0.81418 0.75371 0.52211 0.91880 0.92873 0.76769 0.00743 0.09785 0.24479 1.17445 0.81413 0.76074 0.52197 0.94509 0.91146 0.73753 0.15222 -0.02748 0.23046 1.17462 0.81385 0.80539 0.23680 0.92163 0.78909 0.73481 0.13572 0.08930 0.17735 0.51106 0.20739 0.51455 0.25556 0.51469 0.24731 0.51488 0.24931 0.49626 0.41779 0.47187 0.14142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C C C H H H H H H 0.093479 -0.444397 -0.245571 0.319034 -0.358412 -0.312025 -0.181224 -0.229672 -0.220560 0.121437 0.281552 0.229890 0.237996 0.235807 0.085953 0.386713 0.00000 -1.04245226e+00 4.94591721e-01 6.74964405e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6496 1.2571 0.0172 2.9328 -56.7330 -59.8423 -68.7423 8.9486 1.3665 1.6027 5.0395 1.9302 -6.9698 8.9486 1.3665 1.6027 -8.8756 59.6965 -14.5001 -20.3277 49.9966 -1.6526 3.9944 25.9186 -6.9788 -0.4115 -944.7410 -911.6585 -92.1317 117.7045 -3.7077 51.2881 -27.3366 -24.1287 -47.1253 -329.9894 -211.7228 -197.4104 -2.5538 -6.3090 12.5086 0 -818.2491745 8.088E-9 5.775E-5 3.7467802,1.4350674,-5.1818476,6.6530765,1.0159661,1.1915557 C01 [X(C7H6O2S1)] -1.0424523 0.4945917 0.0067496 @ -0.000072074 -0.000026948 0.000010759 0.000090220 -0.000004763 0.000015183 0.000065461 -0.000128632 -0.000014564 0.000070989 -0.000076829 -0.000033297 -0.000007895 0.000078857 0.000098416 -0.000029623 0.000079772 0.000005736 0.000144181 -0.000095698 -0.000042686 -0.000040912 0.000034657 -0.000010634 -0.000075667 0.000043819 0.000021183 -0.000093644 0.000116394 0.000006601 -0.000027672 -0.000000560 0.000001512 -0.000054824 0.000009173 -0.000013828 0.000038769 0.000037518 -0.000011176 -0.000014428 -0.000049585 -0.000009722 0.000086195 -0.000004785 -0.000002968 -0.000079077 -0.000012390 -0.000020514 148.13869999999997 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:16SOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000005443 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.13869999999997 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:16SOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22686.inp" -scrdir="/scratch/" chk=000005443-Freq.chk nprocshared=12 mem=21GB #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 000005443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000250 0.000078 0.017019 0.003844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.5000488985 120 276 120 40 40 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.13869999999997 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:16SOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.558826 0.000000 2.781436 2.318967 0.000000 2.850322 2.407420 2.441139 0.000000 1.831171 3.741097 2.958712 1.430677 0.000000 4.168104 2.735428 3.692031 1.423791 2.466511 0.000000 2.823777 4.856163 4.373012 2.451489 1.420023 2.813304 0.000000 4.688092 4.138852 4.897041 2.463832 2.857062 1.404462 2.450573 0.000000 4.144122 5.016664 5.163534 2.832126 2.461958 2.432525 1.407859 1.416125 0.000000 3.153189 1.406499 1.257525 1.479460 2.530025 2.510352 3.816122 3.807809 4.311395 0.000000 5.012521 2.315378 3.943240 2.162269 3.443547 1.093018 3.906032 2.178849 3.433107 2.685747 0.000000 2.947964 5.849527 5.066572 3.447874 2.181390 3.909390 1.096177 3.438149 2.166464 4.706366 5.002185 0.000000 5.782411 4.760545 5.843246 3.455220 3.951405 2.173629 3.443062 1.094343 2.184815 4.683064 2.520467 4.341130 0.000000 4.989893 6.082598 6.240638 3.927557 3.447111 3.428908 2.166462 2.183812 1.095493 5.406874 4.347133 2.480864 2.522646 0.000000 1.395692 5.769105 4.163423 3.729053 2.367656 4.823763 2.630528 4.957783 4.035444 4.387688 5.810212 2.215234 6.014002 4.627067 0.000000 4.985953 0.994380 2.368105 3.254653 4.476544 3.725833 5.696231 5.130101 5.965318 1.960430 3.278686 6.638669 5.749502 7.041908 6.293007 0.000000 C7H6O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.13869999999997 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:16SOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 1.4244257 1.1777369 0.6446957 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= 2926 NPrTT= 14762 LenC2= 2770 LenP2D= 9783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.79D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -818.044311052289 -817.967418368823 0.076892683467 -818.154497639777 -0.187079270955 -818.125305975401 0.029191664377 -818.229199860982 -0.103893885581 -818.247993689397 -0.018793828415 -818.248960749759 -0.000967060363 -818.249155664925 -0.000194915166 -818.249169275417 -0.000013610492 -818.249170735057 -0.000001459640 -818.249180617053 -0.000009881996 -818.249180718928 -0.000000101875 -818.249180663634 0.000000055293 -818.249180830879 -0.000000167245 -818.249180834260 -0.000000003381 -818.249180834410 -0.000000000150 -818.249180834499 -0.000000000089 -818.249180834510 -0.000000000011 -818.249180834515 -0.000000000004 -818.249180835 19 8.151709339786e+02 -3.054725321626e+03 8.578051579148e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27384880. IVT= 64138 IEndB= 64138 NGot= 2818572288 MDV= 2792150721 LenX= 2792150721 LenY= 2792135880 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27373647. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 3.40D+02 1.19D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 9.49D+01 2.64D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 8.97D-01 1.49D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 6.35D-04 3.34D-03. 39 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 1.01D-07 3.16D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 8.90D-12 4.06D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 1.48D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.146 -4.582 128.339 0.052 0.052 37.107 269.600 -24.490 280.514 0.235 0.048 52.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT326.900S 2017-04-14T04:04:28.000+02:00 -88.10386 -18.81203 -18.76912 -10.04060 -9.96539 -9.94123 -9.92991 -9.92830 -9.92562 -9.92066 -7.70522 -5.72838 -5.72316 -5.71433 -1.01812 -0.93725 -0.80592 -0.73215 -0.71400 -0.66032 -0.60709 -0.56951 -0.53231 -0.48702 -0.44625 -0.43022 -0.41643 -0.40346 -0.40331 -0.39005 -0.35637 -0.34540 -0.33644 -0.32745 -0.30556 -0.28188 -0.27008 -0.24774 -0.23412 -0.20524 -0.09473 -0.05295 -0.00831 -0.00493 0.02375 0.03962 0.09551 0.10768 0.12135 0.12309 0.14580 0.16004 0.18608 0.20272 0.22695 0.24199 0.25145 0.25248 0.26833 0.28515 0.32330 0.33460 0.34648 0.35334 0.36430 0.37329 0.38211 0.38598 0.39339 0.39694 0.41679 0.41787 0.43191 0.45649 0.46951 0.49683 0.51344 0.55896 0.56983 0.58523 0.59939 0.61788 0.62818 0.65549 0.67645 0.70095 0.73105 0.78439 0.78490 0.79709 0.82971 0.87720 0.89822 0.92375 0.95546 0.98110 1.02042 1.03724 1.08792 1.12131 1.15232 1.22745 1.30314 1.45467 1.58575 1.71659 5.08635 5.14113 5.21020 7.41839 22.24466 22.47721 22.55037 22.56167 22.64746 22.66456 22.75778 41.45917 41.54128 191.66796 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C C C H H H H H H 0.093679 -0.444400 -0.245612 0.319134 -0.358830 -0.311986 -0.181082 -0.229656 -0.220626 0.121484 0.281548 0.229871 0.237982 0.235839 0.085948 0.386705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O C C C C C C C 0.179627 -0.057695 -0.245612 0.319134 -0.358830 -0.030437 0.048789 0.008327 0.015213 0.121484 0.00000 1.08519808e+00 -3.91391504e-01 5.86144019e-03 1.29146238e+02 -4.58176350e+00 1.28338852e+02 5.18270475e-02 5.18510050e-02 3.71072882e+01 -8.2737 0.0021 0.0023 0.0031 3.0308 9.8457 67.5611 121.7207 188.1015 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 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 67.5409 121.7165 188.1012 206.2491 291.3096 347.9189 379.5558 418.7790 426.8803 494.8998 505.8947 579.2699 599.2398 661.1419 680.0522 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