Gaussian 09 GINC-KIMIK2034 CBGUSER 000078487 EM64L-G09RevD.01 13-Jun-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 150.0718 0 1 AuxInfo=1/0/N:9,10,11,8,7,5,4,6,3,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NC3C3CC3C3HHHHH/rB:;;;;s1s2;s4s6;s4s5;s4;s5s7;s3s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5454.inp" -scrdir="/scratch/" chk=000078487.chk nprocshared=4 mem=7GB #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 000078487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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 2 3 4 4 4 5 5 6 7 8 9 9 9 10 11 6 6 11 7 8 9 8 10 7 10 11 12 13 14 15 16 1.265 1.2652 1.249 1.3665 1.3672 1.4458 1.3145 1.3725 1.399 1.3751 1.4276 1.0934 1.0932 1.0886 1.0807 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 1 1 2 4 4 6 4 4 5 4 4 4 12 12 13 5 5 7 3 3 8 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 9 9 10 2 7 7 6 10 10 5 11 11 12 13 14 13 14 14 7 15 15 8 16 16 107.4424 126.6202 125.9374 104.7557 120.3661 119.8169 119.8169 123.7503 104.8344 131.4153 111.803 126.0572 122.1398 108.7713 108.7772 111.6916 111.8672 107.8751 107.8874 111.1645 120.9095 127.9259 124.118 117.2301 118.6518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 8 8 1 1 2 2 4 4 6 6 4 4 5 5 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 10 10 7 7 7 7 10 10 10 10 11 11 11 11 6 10 6 10 5 11 5 11 12 13 14 12 13 14 4 11 7 15 4 10 4 10 5 15 5 15 3 16 3 16 -179.9863 -0.0081 0.0612 -179.9606 -0.0158 -179.9293 179.9372 0.0237 -61.0696 61.0064 179.9779 118.9864 -118.9377 0.0338 0.0324 179.9498 -0.0378 179.9811 179.9655 -0.0064 -0.046 179.9821 0.0286 -179.9919 -179.9956 -0.0162 179.8888 -0.1345 -0.0163 179.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15471 LenC2= 2768 LenP2D= 10202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.81D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01086 0.01648 0.01705 0.01723 0.01835 0.02049 0.02073 0.02194 0.02310 0.02430 0.07203 0.07666 0.10005 0.13769 0.15905 0.16002 0.16118 0.16228 0.20062 0.22778 0.24535 0.24854 0.25000 0.25142 0.29595 0.33766 0.34127 0.34438 0.34546 0.36001 0.37220 0.38567 0.40302 0.43919 0.46269 0.47640 0.51590 0.53529 0.60394 0.75717 0.76386 0.82301 RFO step: Lambda=-1.27182309D-07. 1 2 0.00038687 0.00000049 0.00000100 0.00000090 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 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 2.44190 2.45618 2.37187 2.64389 2.65795 2.80016 2.59308 2.59282 2.71869 2.66883 2.79325 2.07907 2.07907 2.07585 2.05375 2.10887 1.83977 2.21815 2.22527 1.85044 2.17217 2.03650 2.07451 2.18725 1.87210 2.22384 1.94403 2.16961 2.16954 1.92348 1.92347 1.90412 1.88458 1.91409 1.91406 1.91844 2.14588 2.21887 2.15950 2.10712 2.01656 -3.14158 0.00002 0.00012 -3.14147 -0.00006 3.14147 3.14143 -0.00023 -1.03918 1.03906 3.14151 2.10254 -2.10241 0.00004 0.00007 -3.14145 -0.00006 3.14155 3.14156 -0.00004 -0.00015 3.14143 0.00002 -3.14159 -3.14156 0.00001 3.14062 0.00009 -0.00105 -3.14158 -0.00007 0.00005 0.00012 -0.00003 0.00006 -0.00001 -0.00007 0.00001 -0.00001 0.00009 -0.00006 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00012 -0.00001 0.00003 0.00015 -0.00005 -0.00012 0.00008 0.00006 0.00009 -0.00010 0.00010 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00005 0.00006 0.00000 0.00000 0.00003 -0.00007 0.00002 -0.00021 0.00006 0.00015 0.00002 0.00006 -0.00008 0.00000 0.00000 0.00004 -0.00009 0.00003 0.00003 -0.00002 -0.00007 0.00010 -0.00017 0.00010 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00005 -0.00006 0.00000 0.00007 -0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00018 -0.00021 0.00016 -0.00023 -0.00022 0.00006 0.00012 -0.00020 0.00016 0.00010 -0.00022 -0.00003 -0.00013 0.00031 -0.00026 -0.00001 -0.00001 0.00007 -0.00004 0.00009 0.00011 -0.00011 0.00000 0.00003 -0.00006 0.00021 -0.00015 0.00032 -0.00014 -0.00017 -0.00001 -0.00006 0.00007 -0.00003 -0.00003 -0.00013 0.00037 -0.00010 -0.00009 0.00002 0.00003 -0.00005 0.00019 -0.00022 0.00003 -0.00008 -0.00007 -0.00005 -0.00004 0.00014 0.00011 0.00011 0.00008 -0.00024 0.00019 -0.00002 -0.00020 0.00023 0.00002 -0.00015 -0.00012 0.00010 0.00007 -0.00002 -0.00003 0.00006 0.00006 -0.00002 0.00002 -0.00001 0.00002 0.00178 -0.00138 0.00175 -0.00142 -0.00010 0.00005 0.00014 -0.00005 0.00011 -0.00002 -0.00014 0.00003 -0.00005 0.00021 -0.00016 -0.00001 -0.00001 0.00011 -0.00002 0.00007 0.00005 -0.00005 0.00000 0.00003 -0.00002 0.00015 -0.00013 0.00011 -0.00009 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00009 0.00028 -0.00007 -0.00006 0.00000 -0.00004 0.00004 0.00002 -0.00012 0.00010 -0.00008 -0.00008 -0.00004 -0.00004 0.00016 0.00011 0.00012 0.00007 -0.00018 0.00013 -0.00002 -0.00013 0.00018 0.00003 -0.00017 -0.00013 0.00012 0.00008 -0.00005 -0.00005 0.00006 0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00196 -0.00159 0.00191 -0.00165 2.44180 2.45623 2.37201 2.64384 2.65806 2.80014 2.59294 2.59285 2.71864 2.66904 2.79309 2.07907 2.07907 2.07596 2.05373 2.10894 1.83982 2.21810 2.22527 1.85047 2.17215 2.03665 2.07439 2.18736 1.87201 2.22381 1.94404 2.16961 2.16954 1.92345 1.92344 1.90403 1.88487 1.91401 1.91400 1.91844 2.14584 2.21891 2.15952 2.10700 2.01666 3.14153 -0.00006 0.00008 -3.14151 0.00010 3.14158 3.14155 -0.00015 -1.03936 1.03919 3.14150 2.10240 -2.10223 0.00008 -0.00010 -3.14158 0.00006 -3.14155 3.14151 -0.00009 -0.00010 3.14149 0.00000 -3.14157 -3.14159 0.00003 -3.14060 -0.00150 0.00086 3.13996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000029 0.001862 0.000387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.403358e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 6 7 8 9 9 9 10 11 6 6 11 7 8 9 8 10 7 10 11 12 13 14 15 16 1.2922 1.2998 1.2551 1.3991 1.4065 1.4818 1.3722 1.3721 1.4387 1.4123 1.4781 1.1002 1.1002 1.0985 1.0868 1.116 -DE/DX = -0.0001|-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 = 0.0|-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 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 7 7 8 8 1 1 2 4 4 6 4 4 5 4 4 4 12 12 13 5 5 7 3 3 8 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 9 9 10 2 7 7 6 10 10 5 11 11 12 13 14 13 14 14 7 15 15 8 16 16 105.4112 127.0904 127.4985 106.0224 124.4564 116.6828 118.8608 125.3204 107.2631 127.4165 111.3848 124.3095 124.3056 110.207 110.2065 109.0979 107.9785 109.6692 109.6677 109.9185 122.9499 127.1317 123.7305 120.7289 115.5406 -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 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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 8 8 1 1 2 2 4 4 6 6 4 4 5 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 10 10 7 7 7 7 10 10 10 10 11 11 11 6 10 6 10 5 11 5 11 12 13 14 12 13 14 4 11 7 15 4 10 4 10 5 15 5 15 3 16 3 180.0008 0.0011 0.0066 -179.993 -0.0032 179.9928 179.9909 -0.0131 -59.5406 59.5338 179.9955 120.4664 -120.4592 0.0026 0.004 -179.992 -0.0032 -180.0022 179.9983 -0.0021 -0.0088 179.9908 0.0013 -179.9998 -179.9984 0.0006 -180.0555 0.0051 -0.06 -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 0 150.0718 AuxInfo=1/0/N:9,10,11,8,7,5,4,6,3,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NC3C3CC3C3HHHHH/rB:;;;;s1s2;s4s6;s4s5;s4;s5s7;s3s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.195263 0.000000 6.826266 6.417655 0.000000 3.571836 2.787530 3.630255 0.000000 4.259797 4.537510 2.828583 2.220884 0.000000 1.265013 1.265203 5.917010 2.438988 3.639010 0.000000 2.305920 2.306081 4.558084 1.366518 2.266590 1.398964 0.000000 4.497426 4.113998 2.366089 1.367215 1.314533 3.550979 2.203791 0.000000 4.269052 2.694069 4.304763 1.445826 3.609591 3.006193 2.512942 2.505994 0.000000 2.938369 3.628034 4.150486 2.172673 1.372474 2.528473 1.375111 2.128547 3.586134 0.000000 5.895659 5.256410 1.249045 2.490961 2.400546 4.879108 3.590239 1.427577 3.056078 3.507844 0.000000 4.227898 2.488433 5.000405 2.074423 4.182655 3.012052 2.828922 3.188749 1.093361 3.994946 3.778923 0.000000 4.227939 2.488556 4.998891 2.074356 4.181901 3.012041 2.828539 3.188414 1.093172 3.994390 3.778092 1.811300 0.000000 5.323715 3.770870 3.847943 2.106886 3.931817 4.067927 3.396795 2.652325 1.088608 4.251915 2.644375 1.763854 1.763838 0.000000 2.913201 4.204573 4.959298 3.229921 2.139050 2.971321 2.210381 3.154631 4.612023 1.080732 4.475443 4.947834 4.947232 5.323800 0.000000 6.330953 5.309004 2.006108 2.762906 3.370402 5.192371 4.065095 2.179609 2.764933 4.300170 1.099107 3.467822 3.467819 2.004474 5.334185 0.000000 2.8074707 0.7331931 0.5835848 -14.03767 -10.03040 -10.01575 -10.00841 -9.97558 -9.97519 -1.16763 -1.03247 -0.99353 -0.98666 -0.89066 -0.81485 -0.72075 -0.71422 -0.64053 -0.58390 -0.55406 -0.52725 -0.52343 -0.50612 -0.47950 -0.47069 -0.44887 -0.42222 -0.41806 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0.00003 0.02170 -0.02875 0.29387 -0.00006 -0.00027 0.00059 0.00022 -0.44716 0.05432 -0.51677 -0.44386 0.00190 -0.06898 -0.20934 -0.00124 -0.03136 0.40623 0.00254 -0.52746 -0.81535 1.08174 -0.22562 0.00171 -0.12139 -0.45850 -0.00520 -0.33525 -1.02407 0.00287 1.26052 0.00256 -0.36047 -0.29375 -1.61998 -2.37600 0.42774 0.19157 0.48631 -0.01518 0.62059 -0.34986 0.00425 -0.41607 0.35612 0.00214 -0.23270 -0.00225 -1.26409 -0.00361 1.10058 -0.00126 -0.64940 -0.69601 0.32225 0.22512 -0.53055 -1.84550 0.00273 -0.35679 0.35686 0.79955 0.52555 -0.00242 1.62740 -2.49776 2.02062 -0.47893 0.90166 -0.39564 0.02861 -1.72360 0.37939 -0.10742 0.02835 0.02475 -0.04878 0.03712 -0.03591 -0.01486 0.09981 -0.00934 -0.11197 -0.04120 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13273 0.85882 0.99045 0.92790 1.14172 1.11712 1.04308 0.31658 0.29402 0.35717 1.13268 0.85887 0.98541 0.92910 1.33211 0.93235 1.05301 0.41835 0.18239 0.37539 1.13259 0.85907 0.98662 0.86045 1.13721 1.30431 0.90583 0.25538 0.37330 0.32354 1.15916 0.83096 0.83901 0.66539 0.99376 1.01155 1.10928 0.07203 0.07671 0.39079 1.15982 0.83018 0.89998 0.75202 1.03256 1.04368 0.84249 0.06843 0.09867 0.26432 1.15950 0.83057 0.89616 0.57137 1.00833 0.96987 0.99782 0.17372 0.04041 0.30310 1.17415 0.81417 0.76986 0.17354 0.80806 0.90801 0.92968 -0.07955 -0.04266 0.20654 1.17425 0.81411 0.78575 0.20885 0.88912 0.88269 0.85989 -0.04870 0.07823 0.19659 1.17416 0.81435 0.73860 0.69934 0.98980 0.74729 0.98896 0.17392 0.06818 0.22216 1.17433 0.81410 0.76932 0.50747 0.85903 0.97732 0.78732 0.11208 0.17027 0.19382 1.17449 0.81405 0.79371 0.42631 0.88628 0.96602 0.69464 0.08279 0.13773 0.16859 0.50942 0.22036 0.50949 0.22023 0.51578 0.26156 0.51043 0.19140 0.52145 0.30169 0.2540 -3.6718 -0.0037 3.6806 -91.9557 -58.6269 -60.0999 8.5698 0.0102 0.0024 -21.7282 11.6006 10.1276 8.5698 0.0102 0.0024 18.7227 1.5122 0.0072 -2.7630 -14.3868 -0.0563 2.9414 1.0469 -0.0025 0.0022 -2025.9953 -478.0998 -60.5065 25.3480 0.1478 21.9960 0.0098 -0.0089 -0.0110 -378.4307 -261.0148 -95.7643 0.0104 0.0022 -5.6450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:9,10,11,8,7,5,4,6,3,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NC3C3CC3C3HHHHH/rB:;;;;s1s2;s4s6;s4s5;s4;s5s7;s3s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.293389 0.000000 6.899617 6.572458 0.000000 3.642637 2.874919 3.697740 0.000000 4.209245 4.618337 2.949833 2.295377 0.000000 1.292198 1.299755 6.043547 2.520839 3.674428 0.000000 2.325758 2.358872 4.635599 1.399089 2.279780 1.438667 0.000000 4.530665 4.224254 2.412598 1.406527 1.372201 3.630979 2.231963 0.000000 4.406658 2.809862 4.396909 1.481781 3.729436 3.124484 2.579465 2.590641 0.000000 2.877227 3.695710 4.264902 2.263788 1.372060 2.556046 1.412282 2.191987 3.709205 0.000000 5.983833 5.410485 1.255141 2.550864 2.520734 5.007596 3.663789 1.478124 3.142039 3.623169 0.000000 4.384183 2.589227 5.121736 2.128926 4.320651 3.131431 2.909181 3.296541 1.100197 4.132722 3.891937 0.000000 4.384154 2.589177 5.121401 2.128921 4.320542 3.131417 2.909133 3.296498 1.100198 4.132628 3.891990 1.779915 0.000000 5.448515 3.903380 3.893794 2.113644 4.027104 4.182380 3.442225 2.698523 1.098493 4.349021 2.682536 1.797413 1.797398 0.000000 2.779304 4.228569 5.109946 3.319479 2.164663 2.955401 2.242478 3.234411 4.727825 1.086798 4.614002 5.074025 5.073920 5.421548 0.000000 6.388931 5.406546 2.062088 2.756438 3.471136 5.270914 4.086652 2.202870 2.771890 4.382795 1.115968 3.502305 3.502427 1.978646 5.436580 0.000000 2.6040828 0.7097230 0.5596926 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 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= 15471 LenC2= 2760 LenP2D= 10108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.12D-03 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 -582.281392511837 -581.472597976050 0.808794535787 -581.983942650300 -0.511344674250 -580.297300170277 1.686642480023 -582.575995959445 -2.278695789168 -582.451113684106 0.124882275339 -582.554175075346 -0.103061391241 -582.608499652008 -0.054324576662 -582.616723989588 -0.008224337580 -582.618130213202 -0.001406223614 -582.618189569194 -0.000059355992 -582.618193500548 -0.000003931355 -582.618109609845 0.000083890703 -582.618109363735 0.000000246110 -582.618109744519 -0.000000380784 -582.618109696015 0.000000048504 -582.618109777490 -0.000000081475 -582.618109784859 -0.000000007368 -582.618109785084 -0.000000000225 -582.618109785119 -0.000000000035 -582.618109785120 -0.000000000001 -582.618109785 21 5.811977834045e+02 -2.569077459639e+03 8.023871451483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385938. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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. 9.99499682e-02 -1.44460893e+00 -1.44161588e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.012304579 0.039221401 -0.000010768 0.003343896 -0.046210592 0.000004778 -0.011397497 0.011557054 0.000030148 -0.005120300 -0.033161852 -0.000004871 0.013929567 0.053433118 -0.000063034 0.014756120 0.005674108 0.000023145 -0.005520721 -0.002143197 -0.000054641 -0.006682983 -0.020943742 0.000097618 0.002545585 -0.014889935 -0.000137474 -0.004131337 0.047134887 0.000055804 -0.026874536 -0.019776665 -0.000057781 0.006103817 -0.006238856 0.000759011 0.006156263 -0.006264849 -0.000643778 -0.008862878 0.000539130 0.000003485 0.003750506 0.003506480 0.000002941 0.005699920 -0.011436490 -0.000004583 0.053433118 0.016486307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.635822118717 -582.635899329490 -0.000077210773 -582.635893751263 0.000005578228 -582.635899815040 -0.000006063777 -582.635900593409 -0.000000778369 -582.635901068044 -0.000000474635 -582.635901095744 -0.000000027700 -582.635901099431 -0.000000003687 -582.635901099662 -0.000000000231 -582.635901099671 -0.000000000009 -582.635901099678 -0.000000000007 -582.635901100 11 5.802646011128e+02 -2.541191488466e+03 7.891514349190e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27384041. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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. (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 -18.824183 -18.824164 -18.795902 -14.243372 -14.132465 -14.043891 -10.032863 -10.024310 -10.016811 -9.983107 -9.980469 -1.135996 -1.005496 -0.984330 -0.978466 -0.875462 -0.792680 -0.711212 -0.700193 -0.630124 -0.571370 -0.551016 -0.521314 -0.506678 -0.497897 -0.469339 -0.463970 -0.448666 -0.424340 -0.412374 -0.408934 -0.396073 -0.369286 -0.300381 -0.291044 -0.285284 -0.269463 -0.267091 -0.256971 -0.237286 -0.167536 -0.125179 -0.034987 -0.004399 0.028862 0.033711 0.050147 0.066676 0.090341 0.112849 0.117682 0.125512 0.137146 0.150419 0.176887 0.181249 0.194104 0.216313 0.235016 0.253309 0.255774 0.260925 0.281683 0.289694 0.314497 0.324416 0.336024 0.349270 0.354155 0.389095 0.394505 0.402559 0.425272 0.468067 0.481901 0.498454 0.505302 0.509927 0.555447 0.565363 0.582667 0.588724 0.629773 0.662663 0.700820 0.702230 0.717697 0.724189 0.765980 0.790516 0.802930 0.832396 0.847886 0.861260 0.869255 0.915888 0.943610 0.984613 1.042600 1.056411 1.158179 1.205394 1.232483 1.305354 1.360833 1.456901 1.535885 1.636183 1.715872 22.286407 22.369471 22.493857 22.535689 22.572935 31.302462 31.411313 31.497645 41.426873 41.486351 41.526228 29.116451 29.117201 29.117208 22.047015 22.045595 22.046499 15.954598 15.956144 15.955148 15.956935 15.953912 2.474264 1.899539 2.628586 2.779161 2.052525 2.003438 1.695914 1.994071 1.730917 2.045018 1.657860 1.988960 1.510426 1.815961 2.283641 1.370218 1.788446 1.508947 1.310033 1.173596 2.393027 1.667420 1.657777 2.463579 2.361295 1.657405 2.410962 2.206273 2.336333 2.483717 2.177748 1.990815 2.096554 2.340436 2.069664 2.399249 1.601944 1.930237 1.904424 1.753765 0.921604 2.088387 1.521156 1.491722 2.278446 2.077729 1.912274 1.840494 2.474299 1.333590 1.960640 1.213276 1.292756 2.041494 2.305424 1.430612 2.150297 1.395913 2.480461 2.305194 1.286483 3.020524 3.258504 3.024132 2.946881 2.074555 2.386983 2.474233 2.132059 1.929754 2.293450 2.360073 2.573169 2.555085 2.381479 2.548433 2.342560 2.453830 2.680421 2.467878 2.697471 2.968342 2.697282 2.504881 2.772597 2.631891 2.710567 2.528764 2.721895 2.715507 2.780651 2.836903 3.873769 3.818769 4.266698 4.887649 5.029119 5.351458 57.409676 57.411597 57.391187 57.385939 57.393865 80.067366 80.071255 80.069985 105.851606 105.845095 105.838917 5.802646011128D+02 PT485.800S 2017-06-13T10:11:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C H H H H H -0.179586 -0.199671 -0.138309 -0.148623 0.007849 0.049149 0.338205 0.159213 -0.616761 -0.365065 -0.144614 0.270227 0.270280 0.222667 0.298170 0.176869 0.00000 -14.04389 -10.03286 -10.02431 -10.01681 -9.98311 -9.98047 -1.13600 -1.00550 -0.98433 -0.97847 -0.87546 -0.79268 -0.71121 -0.70019 -0.63012 -0.57137 -0.55102 -0.52131 -0.50668 -0.49790 -0.46934 -0.46397 -0.44867 -0.42434 -0.41237 -0.40893 -0.39607 -0.36929 -0.30038 -0.29104 -0.28528 -0.26946 -0.26709 -0.25697 -0.23729 -0.16754 -0.12518 -0.03499 -0.00440 0.02886 0.03371 0.05015 0.06668 0.09034 0.11285 0.11768 0.12551 0.13715 0.15042 0.17689 0.18125 0.19410 0.21631 0.23502 0.25331 0.25577 0.26092 0.28168 0.28969 0.31450 0.32442 0.33602 0.34927 0.35416 0.38909 0.39451 0.40256 0.42527 0.46807 0.48190 0.49845 0.50530 0.50993 0.55545 0.56536 0.58267 0.58872 0.62977 0.66266 0.70082 0.70223 0.71770 0.72419 0.76598 0.79052 0.80293 0.83240 0.84789 0.86126 0.86925 0.91589 0.94361 0.98461 1.04260 1.05641 1.15818 1.20539 1.23248 1.30535 1.36083 1.45690 1.53588 1.63618 1.71587 22.28641 22.36947 22.49386 22.53569 22.57293 31.30246 31.41131 31.49765 41.42687 41.48635 41.52623 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 -18.82418 -18.82416 -18.79590 -14.24337 -14.13247 -14.04389 -10.03286 -10.02431 -10.01681 -9.98311 -9.98047 -1.13600 -1.00550 -0.98433 -0.97847 -0.87546 -0.79268 -0.71121 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-0.11295 -0.04189 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13279 0.85879 0.99446 0.93462 1.18924 1.04310 1.04506 0.34961 0.27263 0.36597 1.13277 0.85882 0.99075 0.93486 1.32685 0.90454 1.05291 0.42958 0.19620 0.38374 1.13261 0.85905 0.98825 0.86124 1.13616 1.29151 0.91298 0.25844 0.37085 0.32750 1.15926 0.83094 0.83601 0.71038 0.97659 0.99041 1.09496 0.08792 0.09498 0.39719 1.15991 0.83015 0.90261 0.77870 1.02614 1.01876 0.83636 0.07601 0.12504 0.27460 1.15962 0.83053 0.89340 0.62340 0.99007 0.95293 0.98181 0.17372 0.03831 0.30921 1.17429 0.81419 0.77000 0.24270 0.78500 0.88565 0.91317 -0.09212 -0.03972 0.21724 1.17443 0.81417 0.78359 0.28648 0.86337 0.84686 0.84138 -0.06809 0.06508 0.21203 1.17423 0.81437 0.73864 0.71233 0.98436 0.72431 0.98630 0.17613 0.06790 0.22197 1.17438 0.81413 0.77188 0.51020 0.85758 0.96132 0.77859 0.10294 0.15684 0.19926 1.17456 0.81409 0.79319 0.44657 0.86919 0.95439 0.68717 0.07816 0.12903 0.17114 0.50565 0.21921 0.50565 0.21921 0.51210 0.27027 0.50603 0.19628 0.51410 0.32083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C H H H H H -0.186272 -0.211012 -0.138611 -0.178657 -0.028278 0.047001 0.329603 0.180711 -0.600536 -0.327120 -0.117493 0.275137 0.275143 0.217628 0.297690 0.165065 0.00000 8.56585868e-02 -1.53579199e+00 -6.14942475e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2177 -3.9036 -0.0016 3.9097 -91.9248 -57.9868 -60.8825 8.6049 0.0021 0.0014 -21.6601 12.2779 9.3822 8.6049 0.0021 0.0014 20.6118 -4.1775 0.0128 -1.5717 -16.1502 -0.0154 3.0781 0.2017 0.0031 -0.0007 -2094.2313 -505.6461 -61.8052 19.8611 -0.0364 15.2485 -0.0082 -0.0603 -0.0163 -393.7457 -271.0258 -101.8864 -0.0016 -0.0211 -8.0145 0 -582.6359011 5.655E-9 5.979E-5 -16.1037722,9.1283063,6.9754659,6.3974967,0.0015942,0.00102 C01 [X(C5H5N3O3)] 0.0856586 -1.535792 -0.0006149 @ -0.000023863 -0.000065919 -0.000006019 0.000004836 -0.000058528 -0.000005714 -0.000101746 0.000064535 -0.000042845 0.000050204 -0.000010648 -0.000008115 -0.000013817 -0.000080753 -0.000008975 0.000014674 0.000151923 0.000017850 0.000045349 -0.000160052 -0.000002939 -0.000107798 0.000087431 -0.000024377 0.000080952 0.000006451 -0.000001352 -0.000023230 0.000096922 0.000004352 0.000173718 -0.000020293 0.000116528 -0.000021148 0.000011235 -0.000012665 -0.000020480 0.000012140 0.000012360 -0.000042625 -0.000015175 -0.000001096 -0.000002287 -0.000000554 0.000000761 -0.000012740 -0.000018714 -0.000037755 150.0718 AuxInfo=1/0/N:9,10,11,8,7,5,4,6,3,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NC3C3CC3C3HHHHH/rB:;;;;s1s2;s4s6;s4s5;s4;s5s7;s3s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000078487 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H5N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.0718 0 1 AuxInfo=1/0/N:9,10,11,8,7,5,4,6,3,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NC3C3CC3C3HHHHH/rB:;;;;s1s2;s4s6;s4s5;s4;s5s7;s3s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22149.inp" -scrdir="/scratch/" chk=000078487-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 000078487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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| 0.000200 0.000063 0.001266 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.639597e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 589.1395746919 120 284 120 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 0 150.0718 AuxInfo=1/0/N:9,10,11,8,7,5,4,6,3,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NC3C3CC3C3HHHHH/rB:;;;;s1s2;s4s6;s4s5;s4;s5s7;s3s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.293389 0.000000 6.899617 6.572458 0.000000 3.642638 2.874918 3.697739 0.000000 4.209246 4.618336 2.949833 2.295376 0.000000 1.292198 1.299755 6.043546 2.520839 3.674428 0.000000 2.325758 2.358872 4.635598 1.399088 2.279780 1.438667 0.000000 4.530665 4.224253 2.412598 1.406527 1.372201 3.630979 2.231963 0.000000 4.406658 2.809861 4.396909 1.481781 3.729436 3.124485 2.579465 2.590641 0.000000 2.877228 3.695710 4.264901 2.263787 1.372060 2.556046 1.412282 2.191986 3.709205 0.000000 5.983833 5.410484 1.255140 2.550864 2.520734 5.007596 3.663789 1.478125 3.142039 3.623169 0.000000 4.384183 2.589227 5.121735 2.128927 4.320651 3.131431 2.909181 3.296540 1.100197 4.132722 3.891937 0.000000 4.384155 2.589177 5.121401 2.128922 4.320543 3.131418 2.909134 3.296498 1.100198 4.132628 3.891990 1.779915 0.000000 5.448515 3.903380 3.893794 2.113644 4.027104 4.182380 3.442225 2.698523 1.098493 4.349021 2.682536 1.797413 1.797398 0.000000 2.779304 4.228569 5.109946 3.319478 2.164664 2.955401 2.242479 3.234411 4.727825 1.086798 4.614002 5.074025 5.073920 5.421549 0.000000 6.388931 5.406546 2.062088 2.756438 3.471136 5.270914 4.086653 2.202871 2.771890 4.382795 1.115968 3.502305 3.502428 1.978646 5.436580 0.000000 C5H5N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:9,10,11,8,7,5,4,6,3,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:16O1O1O1NN2NC3C3CC3C3HHHHH/rB:;;;;s1s2;s4s6;s4s5;s4;s5s7;s3s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 2.6040829 0.7097231 0.5596927 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= 15471 LenC2= 2760 LenP2D= 10108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.12D-03 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 -582.286365154687 -581.396131100520 0.890234054166 -581.932307942074 -0.536176841554 -580.295013168059 1.637294774016 -582.609753311339 -2.314740143281 -582.603727912822 0.006025398517 -582.501157496778 0.102570416044 -582.623688686528 -0.122531189749 -582.635790106491 -0.012101419963 -582.635954925913 -0.000164819422 -582.635967222539 -0.000012296626 -582.635969924115 -0.000002701576 -582.635906518275 0.000063405840 -582.635906100772 0.000000417503 -582.635906674763 -0.000000573991 -582.635906621160 0.000000053604 -582.635906702280 -0.000000081120 -582.635906719500 -0.000000017220 -582.635906720054 -0.000000000554 -582.635906720097 -0.000000000043 -582.635906720112 -0.000000000016 -582.635906720118 -0.000000000005 -582.635906720 22 5.802645488051e+02 -2.541191429741e+03 7.891513995235e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27384237. IVT= 63418 IEndB= 63418 NGot= 402653184 MDV= 376232337 LenX= 376232337 LenY= 376217496 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27373917. 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= 6.73D+02 2.31D+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= 4.92D+02 5.94D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 1.17D+00 1.74D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 3.03D-03 8.55D-03. 43 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 4.68D-07 1.40D-04. 12 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 4.14D-11 1.84D-06. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 2.21D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.628 -0.146 94.462 -0.006 0.006 37.949 370.302 11.043 248.724 -0.002 0.017 57.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384.200S 2017-06-13T10:13:40.000+02:00 -18.82419 -18.82417 -18.79590 -14.24338 -14.13246 -14.04389 -10.03287 -10.02431 -10.01681 -9.98311 -9.98047 -1.13600 -1.00549 -0.98433 -0.97847 -0.87546 -0.79268 -0.71121 -0.70019 -0.63012 -0.57137 -0.55102 -0.52131 -0.50668 -0.49790 -0.46934 -0.46397 -0.44867 -0.42434 -0.41237 -0.40893 -0.39607 -0.36929 -0.30038 -0.29105 -0.28529 -0.26946 -0.26709 -0.25697 -0.23729 -0.16754 -0.12518 -0.03499 -0.00440 0.02886 0.03371 0.05015 0.06668 0.09034 0.11285 0.11768 0.12551 0.13714 0.15042 0.17689 0.18124 0.19410 0.21632 0.23502 0.25331 0.25578 0.26092 0.28169 0.28970 0.31450 0.32442 0.33603 0.34927 0.35415 0.38909 0.39450 0.40256 0.42527 0.46807 0.48190 0.49845 0.50530 0.50992 0.55544 0.56536 0.58266 0.58872 0.62977 0.66266 0.70082 0.70223 0.71769 0.72419 0.76598 0.79051 0.80293 0.83240 0.84788 0.86126 0.86924 0.91589 0.94361 0.98461 1.04260 1.05641 1.15818 1.20539 1.23248 1.30536 1.36083 1.45690 1.53589 1.63620 1.71588 22.28641 22.36947 22.49386 22.53569 22.57293 31.30246 31.41131 31.49764 41.42687 41.48635 41.52622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C H H H H H -0.186272 -0.210985 -0.138609 -0.178657 -0.028271 0.046981 0.329607 0.180688 -0.600526 -0.327112 -0.117494 0.275139 0.275145 0.217621 0.297681 0.165066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N N C C C C C -0.186272 -0.210985 -0.138609 -0.178657 -0.028271 0.046981 0.329607 0.180688 0.167378 -0.029431 0.047572 0.00000 4.43691228e-02 1.53751479e+00 6.14915692e-04 1.47628086e+02 -1.45903546e-01 9.44624358e+01 -6.39584882e-03 5.70988918e-03 3.79493571e+01 -5.0029 0.0003 0.0006 0.0007 0.8782 4.0609 46.0197 74.8521 104.7206 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 46.0123 74.8494 104.7195 129.2360 171.0108 240.1497 259.0761 288.1990 346.5361 361.0611 455.8552 593.2495 597.2160 656.5457 678.0303 697.6227 752.1911 792.8525 879.2322 911.4818 950.7454 1098.8007 1108.8372 1118.7544 1187.8967 1207.9292 1285.5471 1310.6907 1345.7795 1378.6796 1400.6333 1423.3622 1445.8300 1461.2926 1467.7552 1485.3184 1611.4314 2903.4020 3033.1732 3129.0988 3149.8113 3251.2395 4.4555 9.5069 1.7057 1.4578 9.9699 8.1583 7.3578 3.2346 3.6370 10.0340 9.1259 5.1294 6.1629 5.1852 7.3808 7.2891 12.6617 5.8949 1.4110 3.9601 1.8495 1.9356 4.0765 1.3296 2.5717 4.7769 3.6455 6.1211 12.0368 2.4651 4.3670 1.8331 2.8704 1.0389 1.7606 1.1558 7.8864 1.0832 1.0337 1.1024 1.1023 1.0997 0.0056 0.0314 0.0110 0.0143 0.1718 0.2772 0.2910 0.1583 0.2573 0.7707 1.1173 1.0636 1.2951 1.3169 1.9992 2.0901 4.2208 2.1833 0.6427 1.9384 0.9850 1.3769 2.9531 0.9805 2.1381 4.1066 3.5496 6.1956 12.8442 2.7607 5.0476 2.1881 3.5353 1.3071 2.2347 1.5023 12.0657 5.3799 5.6030 6.3594 6.4434 6.8487 2.1177 5.9950 5.8820 0.0413 11.1512 1.0003 0.3692 12.9854 4.4305 2.5312 2.2777 0.0018 1.3236 7.9299 2.3896 9.5534 30.4609 67.4093 22.6080 5.8066 3.0216 8.1903 8.3856 0.6660 176.6802 70.2537 82.6496 78.3730 152.5865 20.9531 77.0072 5.2658 103.4197 16.7158 5.0195 2.9534 187.0764 99.0611 12.1383 4.4929 9.4121 3.8844 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.25 0.00 0.00 0.35 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 0.02 -0.34 0.14 -0.06 0.34 -0.14 -0.06 0.00 0.00 -0.69 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.36 0.00 0.00 0.07 0.00 0.00 0.46 0.00 0.00 -0.17 0.00 0.00 -0.28 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 -0.26 0.00 0.00 0.07 -0.22 0.03 -0.03 0.22 -0.03 -0.03 0.00 0.00 -0.42 0.00 0.00 -0.30 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.18 -0.36 0.08 0.16 0.36 -0.08 0.16 0.00 0.00 -0.50 0.00 0.00 -0.06 0.00 0.00 0.60 0.00 0.00 0.02 0.00 0.00 0.06 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