Gaussian 09 GINC-KIMIK2033 CBGUSER 000090385 EM64L-G09RevD.01 16-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 142.0944 0 1 AuxInfo=1/0/N:7,8,9,10,11,5,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.1/rA:16O1N2N2N1C3C3C3C3C3C3C3HHHHH/rB:;s2;s3;;s2;s5;s5;s6s7;s6s8;s1s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13166.inp" -scrdir="/scratch/" chk=000090385.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 000090385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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 2 3 5 5 5 6 6 7 7 8 8 9 10 11 11 3 6 4 7 8 11 9 10 9 12 10 13 14 15 16 1.2342 1.2505 1.3982 1.1414 1.3949 1.3948 1.4542 1.3949 1.3948 1.3949 1.0868 1.3949 1.0869 1.087 1.0869 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 7 8 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 5 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 8 11 11 9 10 10 9 12 12 10 13 13 7 14 14 8 15 15 5 16 16 112.8476 119.9959 120.0084 119.9956 119.998 120.0035 119.9985 120.0012 120.8683 119.1305 120.0028 121.2701 118.7271 120.0 120.5586 119.4413 120.0015 120.5597 119.4388 123.0959 120.2395 116.6646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 2 2 3 3 4 4 1 1 -1 -2 180.3244 estimate D2E/DX2|estimate D2E/DX2 180.0907 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 3 3 8 8 11 11 7 7 11 11 7 7 8 8 2 2 10 10 2 2 9 9 5 5 12 12 5 5 13 13 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 9 10 9 12 9 12 10 13 10 13 1 16 1 16 7 14 7 14 8 15 8 15 6 14 6 14 6 15 6 15 -90.0012 90.0491 0.0053 -179.9951 -179.9672 0.0324 -0.0053 179.9859 179.9672 -0.0416 179.9784 -0.0138 0.006 -179.9863 -179.9642 -0.025 -0.0145 179.9247 179.9642 0.0252 0.0145 -179.9245 0.0046 -179.9353 -179.995 0.0651 -0.0046 179.9351 -179.996 -0.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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= 2744 LenP2D= 10102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.51D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00948 0.01372 0.01914 0.02073 0.02151 0.02155 0.02156 0.02158 0.02162 0.02174 0.02786 0.04658 0.07521 0.12021 0.12923 0.15511 0.15936 0.16003 0.16048 0.16873 0.20143 0.22197 0.22394 0.23093 0.24162 0.24950 0.33363 0.35071 0.35153 0.35174 0.35345 0.36222 0.38720 0.42286 0.43333 0.46162 0.46454 0.46975 0.47855 0.69917 0.88315 1.21818 RFO step: Lambda=-1.32267163D-07. 1 2 0.00035104 0.00000024 0.00000014 0.00000009 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 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 2.38358 2.39669 2.69775 2.24006 2.68562 2.68833 2.79971 2.68222 2.69420 2.65429 2.07274 2.65019 2.07035 2.06675 2.07159 2.11651 2.11854 2.08429 2.09183 2.10707 2.01719 2.16101 2.10498 2.10556 2.08670 2.09093 2.10463 2.06394 2.11462 2.08368 2.07504 2.12446 2.08323 2.09863 2.10132 2.17565 2.10584 2.00169 3.33188 3.14117 -3.14083 0.00039 -0.00012 3.14142 -3.14144 0.00010 -0.00006 3.14156 3.14126 -0.00030 -3.14122 0.00094 0.00065 -3.14038 3.14099 -0.00030 -0.00024 -3.14152 -3.14113 0.00033 0.00006 3.14152 0.00027 3.14154 -3.14127 0.00000 0.00009 -3.14137 -3.14154 0.00019 -0.00007 -0.00015 0.00006 -0.00002 -0.00009 0.00003 0.00005 -0.00011 0.00003 0.00009 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00008 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00025 -0.00003 -0.00004 0.00003 0.00010 -0.00016 0.00000 0.00010 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00036 -0.00001 -0.00002 0.00004 0.00000 -0.00008 0.00008 0.00004 0.00003 -0.00007 -0.00003 0.00010 -0.00007 -0.00006 0.00014 -0.00008 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00016 0.00100 0.00109 0.00013 0.00007 0.00013 0.00007 -0.00007 -0.00009 -0.00006 -0.00009 0.00008 -0.00008 0.00007 -0.00008 0.00000 -0.00005 -0.00009 -0.00014 0.00006 0.00007 0.00015 0.00016 -0.00005 0.00000 0.00001 0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 -0.00025 0.00001 0.00002 -0.00018 0.00005 0.00005 -0.00015 0.00007 0.00013 0.00000 -0.00009 -0.00001 -0.00006 -0.00004 -0.00002 0.00034 0.00008 -0.00001 -0.00007 -0.00028 0.00015 0.00013 -0.00003 0.00007 -0.00004 0.00000 -0.00003 0.00003 -0.00007 0.00023 -0.00016 -0.00010 0.00008 0.00002 0.00000 0.00002 -0.00001 -0.00024 -0.00028 -0.00019 0.00017 -0.00005 0.00006 -0.00005 0.00005 0.00001 -0.00006 0.00002 -0.00005 0.00006 -0.00014 0.00005 -0.00015 0.00028 0.00032 -0.00008 -0.00003 -0.00034 -0.00017 0.00004 0.00022 0.00008 0.00003 -0.00003 -0.00008 -0.00001 -0.00019 0.00006 -0.00011 -0.00009 -0.00024 0.00026 -0.00001 -0.00022 0.00009 0.00015 -0.00031 0.00007 0.00024 0.00000 -0.00005 -0.00003 -0.00006 -0.00003 -0.00002 -0.00002 0.00006 -0.00003 -0.00003 -0.00028 0.00007 0.00021 0.00000 0.00010 -0.00010 -0.00003 0.00007 -0.00004 -0.00013 0.00037 -0.00024 -0.00012 0.00011 0.00001 0.00001 0.00003 -0.00003 -0.00031 -0.00013 0.00081 0.00126 0.00008 0.00013 0.00008 0.00012 -0.00005 -0.00015 -0.00005 -0.00014 0.00014 -0.00022 0.00013 -0.00023 0.00027 0.00027 -0.00016 -0.00017 -0.00028 -0.00010 0.00019 0.00038 0.00002 0.00003 -0.00002 -0.00002 -0.00008 -0.00027 0.00001 -0.00017 2.38348 2.39645 2.69801 2.24005 2.68540 2.68842 2.79986 2.68191 2.69427 2.65453 2.07273 2.65014 2.07033 2.06669 2.07155 2.11649 2.11852 2.08435 2.09180 2.10704 2.01691 2.16108 2.10519 2.10556 2.08680 2.09082 2.10460 2.06401 2.11458 2.08355 2.07541 2.12422 2.08311 2.09875 2.10133 2.17565 2.10587 2.00166 3.33157 3.14104 -3.14001 0.00165 -0.00004 3.14155 -3.14136 0.00022 -0.00011 3.14142 3.14121 -0.00044 -3.14109 0.00071 0.00078 -3.14061 3.14126 -0.00003 -0.00040 3.14150 -3.14141 0.00023 0.00026 -3.14129 0.00029 3.14157 -3.14129 -0.00002 0.00000 3.14154 -3.14152 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000034 0.001838 0.000351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 5 5 5 6 6 7 7 8 8 9 10 11 11 3 6 4 7 8 11 9 10 9 12 10 13 14 15 16 1.2613 1.2683 1.4276 1.1854 1.4212 1.4226 1.4815 1.4194 1.4257 1.4046 1.0968 1.4024 1.0956 1.0937 1.0962 1.12 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 7 7 8 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 5 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 8 11 11 9 10 10 9 12 12 10 13 13 7 14 14 8 15 15 5 16 16 121.3833 119.4209 119.8531 120.726 115.5767 123.8166 120.6066 120.6396 119.5591 119.8013 120.5863 118.255 121.1586 119.3861 118.8912 121.7226 119.3603 120.2429 120.3968 124.6554 120.6559 114.6887 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 2 3 4 1 -1 190.9024 -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 3 3 8 8 11 11 7 7 11 11 7 7 8 8 2 2 10 10 2 2 9 9 5 5 12 12 5 5 13 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 9 10 9 12 9 12 10 13 10 13 1 16 1 16 7 14 7 14 8 15 8 15 6 14 6 14 6 15 6 -179.9561 0.0221 -0.0069 179.9899 -179.9913 0.0056 -0.0034 179.9983 179.9808 -0.0175 -179.9788 0.0536 0.0371 -179.9305 179.9652 -0.017 -0.0137 180.0041 -179.9735 0.0189 0.0035 -180.004 0.0153 179.9971 -179.9815 0.0002 0.005 180.0126 -179.9968 -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 0 142.0944 AuxInfo=1/0/N:7,8,9,10,11,5,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.1/rA:16O1N2N2N1C3C3C3C3C3C3C3HHHHH/rB:;s2;s3;;s2;s5;s5;s6s7;s6s8;s1s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.400173 0.000000 6.975939 1.250457 0.000000 7.648499 2.391811 1.141364 0.000000 2.366014 4.188036 4.813919 5.576507 0.000000 5.025393 1.398230 2.208269 3.207793 2.789807 0.000000 3.607044 3.693664 4.312551 5.088628 1.394882 2.416007 0.000000 2.830811 3.693682 4.312847 5.088918 1.394805 2.415981 2.415890 0.000000 4.779033 2.418854 3.074006 3.935807 2.416049 1.394850 1.394914 2.789682 0.000000 4.223964 2.418879 3.074419 3.936181 2.416001 1.394800 2.789676 1.394914 2.415890 0.000000 1.234168 5.642275 6.235521 6.936294 1.454238 4.244045 2.467694 2.467468 3.746756 3.746606 0.000000 3.931857 4.561948 5.126389 5.835393 2.163910 3.394978 1.086829 3.406584 2.145459 3.876415 2.699609 0.000000 2.563955 4.557892 5.122602 5.831642 2.168111 3.392206 3.409284 1.086908 3.876396 2.141165 2.706263 4.318385 0.000000 5.725012 2.660818 3.187590 3.965258 3.397333 2.160777 2.148952 3.876658 1.087014 3.404712 4.614879 2.458287 4.963404 0.000000 4.884780 2.660846 3.188305 3.965936 3.397139 2.160640 3.876526 2.148820 3.404609 1.086888 4.614531 4.963289 2.451530 4.309075 0.000000 2.027872 6.216218 6.794693 7.472833 2.184596 4.840771 2.656304 3.437860 4.048011 4.598838 1.103392 2.420358 3.796893 4.723119 5.549944 0.000000 3.5652509 0.5612652 0.5257619 -9.98172 -9.93914 -9.93559 -9.93399 -9.93373 -9.93274 -1.10066 -0.97666 -0.96096 -0.82358 -0.74238 -0.71608 -0.64804 -0.59314 -0.55733 -0.53689 -0.49426 -0.48999 -0.47044 -0.43892 -0.42626 -0.40863 -0.40589 -0.38859 -0.38368 -0.36496 -0.35023 -0.33809 -0.30470 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5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13252 0.85917 0.97789 0.85212 1.24724 1.17112 0.95787 0.35841 0.28472 0.34851 1.15961 0.83048 0.87367 0.77528 0.90198 1.10889 0.93881 0.02870 0.31008 0.17666 1.15943 0.83063 0.89427 0.45252 1.02673 1.02157 0.99819 0.19428 0.29578 0.13739 1.16043 0.82954 0.95551 0.79639 0.84848 0.96318 0.88242 0.17947 0.23672 0.17137 1.17430 0.81394 0.76248 0.37721 0.92083 0.92873 0.79750 -0.11739 -0.27794 0.19878 1.17433 0.81396 0.76886 0.34292 0.82953 0.96424 0.81135 -0.09566 -0.11677 0.20043 1.17437 0.81402 0.75629 0.53855 0.92500 0.94676 0.75274 0.10690 0.12381 0.23085 1.17437 0.81399 0.75754 0.54705 0.92869 0.95391 0.73997 0.10423 0.13245 0.19669 1.17434 0.81404 0.75353 0.53009 0.92849 0.93047 0.77932 0.08747 0.12984 0.21953 1.17435 0.81402 0.75375 0.53841 0.92564 0.93352 0.77758 0.05670 0.14303 0.22803 1.17456 0.81392 0.79679 0.46782 0.91629 0.92214 0.68627 0.11508 0.15374 0.17013 0.51742 0.23373 0.51262 0.20395 0.51518 0.22726 0.51508 0.22560 0.51926 0.30319 1.0952 1.9116 0.1640 2.2092 -80.5222 -54.7727 -67.1021 -6.5614 1.0610 -2.7342 -13.0565 12.6930 0.3636 -6.5614 1.0610 -2.7342 47.0632 0.9068 -1.0095 2.7822 32.0731 16.7577 -10.2300 -1.2447 1.3112 1.4272 -2503.9441 -296.9751 -172.9570 -94.9157 32.8189 1.2433 -4.1295 2.7226 4.9918 -398.4562 -421.6152 -88.4237 -23.1410 2.1717 4.0718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:7,8,9,10,11,5,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.1/rA:16O1N2N2N1C3C3C3C3C3C3C3HHHHH/rB:;s2;s3;;s2;s5;s5;s6s7;s6s8;s1s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.553565 0.000000 7.193727 1.268276 0.000000 8.084390 2.442580 1.185387 0.000000 2.431293 4.250545 5.071561 6.099559 0.000000 5.135147 1.427587 2.352080 3.488141 2.825378 0.000000 3.687765 3.705814 4.781477 5.926172 1.421167 2.438033 0.000000 2.931508 3.775660 4.279703 5.153664 1.422605 2.441329 2.455562 0.000000 4.880914 2.408772 3.588634 4.768236 2.455038 1.419371 1.404588 2.835976 0.000000 4.331883 2.517162 2.883311 3.759852 2.453761 1.425707 2.834481 1.402423 2.471408 0.000000 1.261334 5.731497 6.535401 7.533870 1.481542 4.306882 2.512139 2.524382 3.805241 3.811185 0.000000 3.980649 4.577499 5.731741 6.899693 2.181917 3.433949 1.096845 3.448416 2.169629 3.931298 2.719941 0.000000 2.615068 4.689339 4.996421 5.715260 2.167895 3.445691 3.437895 1.095584 3.931177 2.181070 2.715802 4.338636 0.000000 5.844834 2.585263 3.853235 5.025172 3.456420 2.170429 2.187340 3.929306 1.093678 3.452700 4.697388 2.524868 5.024666 0.000000 5.013163 2.782636 2.636724 3.206467 3.449271 2.192886 3.930695 2.173548 3.463501 1.096236 4.695960 5.027523 2.523980 4.353652 0.000000 2.070269 6.259566 7.199274 8.266550 2.198991 4.876757 2.665463 3.490285 4.067987 4.651870 1.120010 2.397496 3.816787 4.769789 5.622244 0.000000 3.6225440 0.5310711 0.4631697 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 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= 2727 LenP2D= 9990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.12D-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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -508.279268106108 -507.553855306260 0.725412799848 -508.160774378106 -0.606919071846 -508.318737864131 -0.157963486026 -508.375630840086 -0.056892975954 -508.449595026779 -0.073964186693 -508.472356650819 -0.022761624040 -508.475478776793 -0.003122125974 -508.475773152883 -0.000294376090 -508.475838189983 -0.000065037100 -508.475840631334 -0.000002441351 -508.475766293873 0.000074337460 -508.475766341386 -0.000000047513 -508.475766320578 0.000000020808 -508.475766402900 -0.000000082322 -508.475766446488 -0.000000043587 -508.475766448299 -0.000000001811 -508.475766448399 -0.000000000100 -508.475766448441 -0.000000000042 -508.475766448436 0.000000000005 -508.475766448 20 5.069142727869e+02 -2.233083070961e+03 6.939237952178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385047. 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. 4.30890779e-01 7.52067582e-01 6.45248360e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.027237494 -0.030454095 -0.001083651 0.026412032 0.001041595 0.021905445 -0.031650459 0.008306029 0.046475260 0.057920718 -0.013264300 -0.069548160 -0.004934147 0.003758042 -0.001536956 -0.026955825 0.003902936 0.002149103 0.004734981 0.010745989 -0.000176671 0.008033714 -0.016143268 0.004356542 -0.000638220 0.016804743 -0.001291548 -0.006245126 -0.015089782 0.002219966 0.003758539 0.016671721 -0.001592633 -0.004399968 0.005037349 -0.001706041 -0.006998577 -0.001696420 -0.001305899 0.005102670 0.003191667 0.001058821 0.004496614 -0.003668073 0.001923613 -0.001399450 0.010855867 -0.001847191 0.069548160 0.018745356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -508.500569335052 -508.502209409312 -0.001640074260 -508.502193051676 0.000016357636 -508.502157543711 0.000035507965 -508.502236619875 -0.000079076164 -508.502239426504 -0.000002806629 -508.502220944340 0.000018482164 -508.502221036459 -0.000000092119 -508.502220987932 0.000000048527 -508.502221064389 -0.000000076457 -508.502221067270 -0.000000002881 -508.502221068090 -0.000000000820 -508.502221068251 -0.000000000161 -508.502221068271 -0.000000000020 -508.502221068271 0.000000000000 -508.502221068 15 5.060961024313e+02 -2.207077832950e+03 6.814474573122e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27382777. 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768994 -14.188942 -14.110965 -14.094000 -9.994650 -9.992482 -9.943232 -9.943062 -9.939326 -9.939273 -9.938474 -1.077600 -0.958299 -0.942300 -0.815159 -0.738088 -0.713322 -0.646096 -0.592081 -0.551831 -0.532246 -0.486800 -0.481252 -0.460985 -0.436002 -0.424177 -0.409265 -0.406321 -0.385006 -0.380102 -0.360801 -0.349956 -0.336352 -0.294925 -0.290682 -0.262223 -0.227353 -0.214141 -0.119485 -0.111280 -0.077147 -0.063104 -0.007664 0.048483 0.083087 0.083292 0.108562 0.117966 0.126957 0.136350 0.161053 0.167619 0.180612 0.205705 0.238164 0.243749 0.265911 0.270997 0.277177 0.284569 0.304347 0.304449 0.316627 0.335530 0.337925 0.352337 0.363097 0.366266 0.373990 0.392060 0.399602 0.404265 0.411207 0.413678 0.418395 0.453307 0.464129 0.470390 0.496585 0.519117 0.535382 0.572059 0.596660 0.599847 0.609838 0.632330 0.639570 0.674169 0.695325 0.710223 0.717677 0.775807 0.820367 0.882221 0.891986 0.911825 0.932901 0.985090 1.019164 1.035528 1.079795 1.147273 1.172849 1.211550 1.310876 1.320287 1.426358 1.470660 1.657995 22.233771 22.469765 22.533611 22.541722 22.612292 22.684331 22.741047 31.151185 31.474229 31.515189 41.518940 29.117523 22.041983 22.048344 22.046254 15.956735 15.955855 15.954798 15.954772 15.954178 15.954942 15.953995 2.395891 2.664846 2.229910 1.574327 1.770612 1.617418 1.790693 1.450589 1.864840 1.284326 1.579992 1.619661 1.456085 1.540381 1.651325 1.460124 1.694112 1.779703 1.119197 1.988658 1.501271 1.475842 1.582954 1.926802 1.143375 1.684111 2.261629 1.877174 2.332047 1.754044 1.873806 1.942812 2.512753 1.774233 1.386606 1.540711 1.568862 1.235810 1.309646 1.648654 1.702362 0.886925 1.417049 1.281756 1.355209 2.192415 1.395994 1.555598 1.303117 1.324884 1.948124 1.813734 2.049499 1.508740 1.801702 2.171101 1.515273 1.407240 1.829525 2.213831 1.444091 2.130859 1.711861 2.293844 1.984387 2.316592 1.531297 2.043029 2.724817 1.916451 2.650290 3.292979 2.470231 1.932232 2.295863 2.293517 2.638830 2.300312 2.922553 2.647609 2.437060 2.654792 2.900282 2.838236 2.897347 2.964446 2.926056 3.048507 3.052023 2.973068 2.917803 2.836514 2.696754 3.737517 2.827702 2.948431 4.162262 5.049239 57.412903 57.409493 57.402753 57.405016 57.388856 57.398572 57.381899 80.098156 80.058542 80.051691 105.844893 5.060961024313D+02 PT1062.600S 2017-06-16T20:40:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C H H H H H -0.189563 -0.104165 -0.010793 -0.023497 0.421567 0.306791 -0.369283 -0.348885 -0.347127 -0.345019 -0.216733 0.248845 0.283428 0.257556 0.259321 0.177557 0.00000 -9.99248 -9.94323 -9.94306 -9.93933 -9.93927 -9.93847 -1.07760 -0.95830 -0.94230 -0.81516 -0.73809 -0.71332 -0.64610 -0.59208 -0.55183 -0.53225 -0.48680 -0.48125 -0.46098 -0.43600 -0.42418 -0.40926 -0.40632 -0.38501 -0.38010 -0.36080 -0.34996 -0.33635 -0.29492 -0.29068 -0.26222 -0.22735 -0.21414 -0.11948 -0.11128 -0.07715 -0.06310 -0.00766 0.04848 0.08309 0.08329 0.10856 0.11797 0.12696 0.13635 0.16105 0.16762 0.18061 0.20570 0.23816 0.24375 0.26591 0.27100 0.27718 0.28457 0.30435 0.30445 0.31663 0.33553 0.33792 0.35234 0.36310 0.36627 0.37399 0.39206 0.39960 0.40426 0.41121 0.41368 0.41839 0.45331 0.46413 0.47039 0.49658 0.51912 0.53538 0.57206 0.59666 0.59985 0.60984 0.63233 0.63957 0.67417 0.69533 0.71022 0.71768 0.77581 0.82037 0.88222 0.89199 0.91183 0.93290 0.98509 1.01916 1.03553 1.07979 1.14727 1.17285 1.21155 1.31088 1.32029 1.42636 1.47066 1.65799 22.23377 22.46977 22.53361 22.54172 22.61229 22.68433 22.74105 31.15119 31.47423 31.51519 41.51894 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76899 -14.18894 -14.11096 -14.09400 -9.99465 -9.99248 -9.94323 -9.94306 -9.93933 -9.93927 -9.93847 -1.07760 -0.95830 -0.94230 -0.81516 -0.73809 -0.71332 -0.64610 -0.59208 -0.55183 -0.53225 -0.48680 -0.48125 -0.46098 -0.43600 -0.42418 -0.40926 -0.40632 -0.38501 -0.38010 -0.36080 -0.34996 -0.33635 -0.29492 -0.29068 -0.26222 -0.22735 -0.21414 -0.11948 -0.11128 -0.07715 -0.06310 -0.00766 0.04848 0.08309 0.08329 0.10856 0.11797 0.12696 0.13635 0.16105 0.16762 0.18061 0.20570 0.23816 0.24375 0.26591 0.27100 0.27718 0.28457 0.30435 0.30445 0.31663 0.33553 0.33792 0.35234 0.36310 0.36627 0.37399 0.39206 0.39960 0.40426 0.41121 0.41368 0.41839 0.45331 0.46413 0.47039 0.49658 0.51912 0.53538 0.57206 0.59666 0.59985 0.60984 0.63233 0.63957 0.67417 0.69533 0.71022 0.71768 0.77581 0.82037 0.88222 0.89199 0.91183 0.93290 0.98509 1.01916 1.03553 1.07979 1.14727 1.17285 1.21155 1.31088 1.32029 1.42636 1.47066 1.65799 22.23377 22.46977 22.53361 22.54172 22.61229 22.68433 22.74105 31.15119 31.47423 31.51519 41.51894 0.58056 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.12048 0.00192 0.01263 -0.02096 -0.00036 -0.02855 -0.00817 -0.03549 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1.00766 0.40692 -0.00486 1.49471 -0.42169 -0.93596 0.73025 -1.98466 -0.02960 0.09370 -0.29294 1.12666 -0.98033 -1.84963 -0.15129 1.71339 -0.41893 0.87708 0.07179 0.12205 -1.70266 -0.08593 -0.03426 0.04955 0.06387 0.06116 0.09190 -0.00876 -0.01677 -0.00243 0.00339 -0.12815 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13257 0.85913 0.98009 0.86308 1.26412 1.15121 0.93877 0.38335 0.28312 0.35111 1.15972 0.83030 0.88394 0.77081 0.91673 0.92914 1.06595 0.06788 0.11751 0.32411 1.15949 0.83073 0.89234 0.50911 1.02134 0.97403 1.01393 0.12397 0.17217 0.30512 1.16058 0.82946 0.96705 0.84976 0.84817 0.85677 0.93309 0.17290 0.17824 0.24519 1.17437 0.81401 0.75840 0.41759 0.90951 0.91447 0.78623 -0.11636 -0.27377 0.22971 1.17444 0.81406 0.77458 0.35783 0.79546 0.96101 0.80425 -0.05559 -0.12274 0.21868 1.17441 0.81404 0.75528 0.55826 0.92765 0.93946 0.73500 0.10661 0.09775 0.23803 1.17441 0.81401 0.75699 0.57057 0.92355 0.95268 0.72339 0.07889 0.13731 0.20754 1.17436 0.81411 0.75195 0.54860 0.92514 0.92698 0.77068 0.06375 0.13541 0.23162 1.17434 0.81410 0.74958 0.54067 0.92834 0.91408 0.78430 0.07214 0.08397 0.25067 1.17463 0.81396 0.79399 0.48778 0.91697 0.91072 0.66154 0.12020 0.14088 0.18046 0.51299 0.24591 0.50842 0.21412 0.51087 0.22919 0.51167 0.24002 0.51177 0.32108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C H H H H H -0.206531 -0.066089 -0.002219 -0.041214 0.385855 0.278009 -0.346486 -0.339338 -0.342593 -0.312204 -0.201131 0.241091 0.277457 0.259935 0.248307 0.167153 0.00000 5.63317178e-01 8.21559057e-01 4.74266874e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4318 2.0882 0.0001 2.5319 -82.0745 -58.0348 -64.3203 -6.8134 -0.3209 -0.2532 -13.9313 10.1084 3.8229 -6.8134 -0.3209 -0.2532 35.2534 13.6019 -5.6017 -7.9799 51.5977 -2.5863 2.2827 -0.4206 -2.2487 1.4531 -2811.5636 -400.9288 -67.5186 16.0208 -45.2870 76.0070 4.9008 -32.4242 6.0643 -506.9256 -391.6028 -92.0633 2.6976 -12.3843 25.4949 0 -508.5022211 2.499E-9 6.732E-5 -10.3576075,7.5153704,2.8422371,-5.0655716,-0.2385931,-0.1882695 C01 [X(C7H5N3O1)] 0.5633172 0.8215591 0.0000474 @ 0.000038681 0.000048400 0.000011077 0.000143032 -0.000061293 0.000027505 -0.000057573 0.000120025 -0.000002873 -0.000023607 0.000015817 -0.000000518 0.000089059 0.000104729 0.000013351 -0.000182338 0.000037383 -0.000038098 -0.000154232 -0.000085395 -0.000000287 0.000021715 -0.000025186 0.000002944 0.000246605 -0.000051554 0.000011822 -0.000002981 -0.000045702 0.000002433 -0.000087041 -0.000062761 -0.000048672 0.000007667 0.000004676 0.000002328 0.000015953 -0.000000762 -0.000000090 -0.000048350 0.000005470 -0.000001040 -0.000008415 0.000005000 0.000007494 0.000001826 -0.000008849 0.000012624 142.0944 AuxInfo=1/0/N:7,8,9,10,11,5,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.1/rA:16O1N2N2N1C3C3C3C3C3C3C3HHHHH/rB:;s2;s3;;s2;s5;s5;s6s7;s6s8;s1s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000090385 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.0944 0 1 AuxInfo=1/0/N:7,8,9,10,11,5,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.1/rA:16O1N2N2N1C3C3C3C3C3C3C3HHHHH/rB:;s2;s3;;s2;s5;s5;s6s7;s6s8;s1s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13903.inp" -scrdir="/scratch/" chk=000090385-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 000090385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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| 0.000265 0.000070 0.003379 0.000962 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.193919e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 511.0320576321 120 284 120 38 38 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 0 142.0944 AuxInfo=1/0/N:7,8,9,10,11,5,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.1/rA:16O1N2N2N1C3C3C3C3C3C3C3HHHHH/rB:;s2;s3;;s2;s5;s5;s6s7;s6s8;s1s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.553565 0.000000 7.193727 1.268276 0.000000 8.084390 2.442579 1.185387 0.000000 2.431293 4.250546 5.071561 6.099559 0.000000 5.135146 1.427588 2.352080 3.488141 2.825378 0.000000 3.687765 3.705815 4.781477 5.926171 1.421167 2.438033 0.000000 2.931508 3.775661 4.279703 5.153664 1.422605 2.441329 2.455561 0.000000 4.880914 2.408772 3.588634 4.768235 2.455039 1.419371 1.404589 2.835976 0.000000 4.331883 2.517163 2.883311 3.759853 2.453762 1.425707 2.834481 1.402423 2.471408 0.000000 1.261335 5.731497 6.535400 7.533869 1.481541 4.306881 2.512139 2.524382 3.805241 3.811184 0.000000 3.980649 4.577499 5.731740 6.899693 2.181918 3.433948 1.096845 3.448416 2.169629 3.931298 2.719941 0.000000 2.615068 4.689340 4.996422 5.715260 2.167895 3.445691 3.437895 1.095585 3.931178 2.181069 2.715802 4.338637 0.000000 5.844834 2.585263 3.853235 5.025171 3.456421 2.170429 2.187340 3.929306 1.093678 3.452700 4.697387 2.524868 5.024666 0.000000 5.013163 2.782636 2.636724 3.206467 3.449272 2.192886 3.930696 2.173549 3.463501 1.096237 4.695961 5.027524 2.523980 4.353652 0.000000 2.070269 6.259566 7.199273 8.266550 2.198991 4.876756 2.665463 3.490285 4.067987 4.651870 1.120010 2.397496 3.816787 4.769789 5.622244 0.000000 C7H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:7,8,9,10,11,5,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.1/rA:16O1N2N2N1C3C3C3C3C3C3C3HHHHH/rB:;s2;s3;;s2;s5;s5;s6s7;s6s8;s1s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 3.6225443 0.5310712 0.4631697 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= 2727 LenP2D= 9990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.12D-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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -508.277785989959 -506.999323587655 1.278462402304 -508.113317216328 -1.113993628673 -508.184209176611 -0.070891960283 -508.427725620353 -0.243516443741 -508.470216827073 -0.042491206720 -508.498257956142 -0.028041129069 -508.501736920474 -0.003478964332 -508.502121455661 -0.000384535187 -508.502155195385 -0.000033739725 -508.502158136348 -0.000002940962 -508.502158806567 -0.000000670219 -508.502235082852 -0.000076276285 -508.502235059640 0.000000023212 -508.502235172528 -0.000000112888 -508.502235185978 -0.000000013451 -508.502235205331 -0.000000019352 -508.502235211606 -0.000000006275 -508.502235211846 -0.000000000240 -508.502235211860 -0.000000000014 -508.502235211867 -0.000000000007 -508.502235212 21 5.060960638492e+02 -2.207077815121e+03 6.814474584278e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27382973. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27372334. 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= 6.11D-15 1.96D-09 XBig12= 8.97D+02 2.69D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.11D-15 1.96D-09 XBig12= 5.17D+02 5.04D+00. 48 vectors produced by pass 2 Test12= 6.11D-15 1.96D-09 XBig12= 2.82D+00 2.49D-01. 48 vectors produced by pass 3 Test12= 6.11D-15 1.96D-09 XBig12= 2.69D-03 7.47D-03. 45 vectors produced by pass 4 Test12= 6.11D-15 1.96D-09 XBig12= 6.95D-07 9.26D-05. 10 vectors produced by pass 5 Test12= 6.11D-15 1.96D-09 XBig12= 6.10D-11 8.67D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.96D-09 XBig12= 5.42D-15 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.316 13.621 100.098 -0.003 0.003 37.468 492.358 60.901 259.192 -0.047 -0.024 53.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT396.600S 2017-06-16T20:42:20.000+02:00 -18.76900 -14.18894 -14.11097 -14.09400 -9.99465 -9.99248 -9.94323 -9.94306 -9.93932 -9.93927 -9.93847 -1.07760 -0.95830 -0.94230 -0.81516 -0.73809 -0.71332 -0.64610 -0.59208 -0.55183 -0.53225 -0.48680 -0.48125 -0.46099 -0.43600 -0.42418 -0.40926 -0.40632 -0.38501 -0.38010 -0.36080 -0.34996 -0.33635 -0.29492 -0.29068 -0.26222 -0.22735 -0.21414 -0.11948 -0.11128 -0.07715 -0.06310 -0.00766 0.04848 0.08309 0.08329 0.10856 0.11797 0.12696 0.13635 0.16106 0.16762 0.18061 0.20570 0.23816 0.24375 0.26591 0.27099 0.27719 0.28457 0.30434 0.30446 0.31663 0.33553 0.33791 0.35234 0.36312 0.36626 0.37400 0.39208 0.39961 0.40426 0.41124 0.41368 0.41840 0.45332 0.46413 0.47039 0.49661 0.51912 0.53539 0.57207 0.59666 0.59986 0.60983 0.63235 0.63956 0.67417 0.69534 0.71023 0.71767 0.77582 0.82036 0.88223 0.89199 0.91183 0.93289 0.98509 1.01914 1.03552 1.07979 1.14728 1.17284 1.21155 1.31087 1.32027 1.42635 1.47068 1.65799 22.23377 22.46976 22.53361 22.54172 22.61229 22.68433 22.74105 31.15118 31.47423 31.51519 41.51894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C H H H H H -0.206538 -0.066110 -0.002182 -0.041229 0.385926 0.278009 -0.346539 -0.339378 -0.342606 -0.312167 -0.201139 0.241096 0.277463 0.259941 0.248282 0.167172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N C C C C C C C -0.206538 -0.066110 -0.002182 -0.041229 0.385926 0.278009 -0.105443 -0.061915 -0.082665 -0.063885 -0.033967 0.00000 -5.05090617e-01 8.58584981e-01 3.54678156e-04 2.00316183e+02 1.36207258e+01 1.00097988e+02 -3.31945814e-03 3.33863850e-03 3.74678956e+01 -8.4324 0.0005 0.0007 0.0008 6.4068 9.6383 67.8884 107.2833 112.7541 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 67.8881 107.2822 112.7518 199.4961 204.2485 326.6222 335.8995 399.7132 417.2544 461.3667 508.9129 541.9629 624.6226 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