Gaussian 09 GINC-KIMIK2157 CBGUSER 000010707 EM64L-G09RevD.01 17-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 164.07519999999994 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s8;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23677.inp" -scrdir="/scratch/" chk=000010707.chk nprocshared=12 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 000010707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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 5 6 7 7 8 9 9 10 10 11 11 12 5 6 5 6 7 8 8 9 10 11 13 12 14 12 15 16 1.2528 1.253 1.253 1.2529 1.4238 1.4238 1.3948 1.3948 1.3949 1.3948 1.0874 1.3949 1.0874 1.3948 1.0861 1.0862 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 1 1 3 2 2 4 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 7 4 8 8 8 9 9 7 10 10 11 13 13 12 14 14 12 15 15 11 16 16 122.3386 118.8356 118.8258 122.3368 118.8284 118.8347 121.3433 118.6672 119.9894 121.3433 118.6581 119.9986 120.0211 120.8641 119.1148 120.0048 120.8733 119.1219 119.9853 120.0203 119.9944 120.0006 120.0086 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 1 1 3 3 2 2 4 4 5 5 9 9 5 5 8 8 6 6 7 7 7 7 13 13 8 8 14 14 9 9 15 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 8 9 7 10 7 10 6 10 6 10 11 13 11 13 12 14 12 14 12 15 12 15 11 16 11 16 10 16 10 16 -89.9841 89.9875 90.0071 -90.0213 -89.9735 89.9982 89.9962 -90.0321 -0.01 -179.9814 -179.9812 0.0474 179.9616 0.0006 -0.0664 179.9726 -179.9579 0.0124 0.0142 179.9845 0.0237 -179.9654 179.9854 -0.0038 -0.0569 179.979 179.9722 0.0082 0.0379 -179.998 -179.9729 -0.0088 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 82 100 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= 3240 NPrTT= 17284 LenC2= 3067 LenP2D= 11177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.31D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01377 0.01377 0.01383 0.01910 0.01930 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.09242 0.15754 0.16000 0.16000 0.16023 0.20703 0.22000 0.24494 0.25000 0.25000 0.25000 0.25000 0.25115 0.28377 0.31449 0.35112 0.35160 0.35262 0.35283 0.41896 0.42368 0.42426 0.46471 0.46480 0.46495 0.47044 0.81976 0.82142 0.82157 0.82189 RFO step: Lambda=-4.28323905D-05 EMin= 1.37723968D-02 1 2 3 0.00202419 0.00000506 0.00000000 0.00000582 0.00000319 0.00000319 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 D31 D32 2.43334 2.43338 2.43339 2.43336 2.81436 2.81435 2.65995 2.65807 2.65806 2.66686 2.06812 2.66686 2.06813 2.67297 2.06737 2.06737 2.18646 2.04822 2.04814 2.18646 2.04817 2.04819 2.10693 2.07220 2.10405 2.10694 2.07220 2.10404 2.07986 2.08932 2.11401 2.07987 2.08931 2.11401 2.09928 2.08489 2.09902 2.09927 2.08489 2.09902 -1.58470 1.55697 1.58439 -1.55713 -1.58446 1.55718 1.58442 -1.55712 0.00003 3.14157 3.14155 -0.00010 -3.14150 -0.00005 0.00017 -3.14157 3.14146 0.00001 -0.00008 -3.14153 -0.00006 3.14148 -3.14150 0.00004 0.00020 -3.14155 -3.14155 -0.00011 -0.00013 -3.14157 3.14152 0.00008 -0.00098 -0.00099 -0.00099 -0.00099 0.00015 0.00015 0.00017 0.00045 0.00045 0.00043 -0.00015 0.00043 -0.00015 0.00018 -0.00005 -0.00005 0.00232 -0.00116 -0.00115 0.00231 -0.00115 -0.00116 0.00012 -0.00024 0.00011 0.00012 -0.00023 0.00012 -0.00023 0.00030 -0.00007 -0.00024 0.00031 -0.00007 0.00012 0.00004 -0.00016 0.00012 0.00004 -0.00015 0.00012 0.00012 -0.00012 -0.00012 0.00011 0.00011 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00070 -0.00069 -0.00069 -0.00070 -0.00407 -0.00407 0.00146 0.00061 0.00061 0.00015 0.00002 0.00015 0.00002 0.00051 -0.00006 -0.00005 0.00227 -0.00110 -0.00112 0.00227 -0.00111 -0.00110 0.00071 -0.00002 -0.00069 0.00071 -0.00002 -0.00068 0.00107 0.00055 -0.00163 0.00107 0.00056 -0.00163 -0.00038 0.00033 0.00005 -0.00038 0.00032 0.00006 0.00181 0.00176 -0.00175 -0.00179 0.00180 0.00176 -0.00176 -0.00180 -0.00001 0.00003 0.00003 0.00007 -0.00005 0.00000 -0.00009 -0.00004 0.00005 0.00002 0.00001 -0.00002 0.00003 0.00004 -0.00002 0.00000 -0.00007 -0.00003 -0.00004 0.00001 0.00005 0.00000 0.00003 -0.00001 -0.00023 -0.00026 -0.00025 -0.00024 0.00485 0.00485 -0.00130 0.00015 0.00015 0.00062 -0.00040 0.00062 -0.00040 -0.00029 -0.00006 -0.00006 0.00546 -0.00276 -0.00270 0.00545 -0.00273 -0.00275 -0.00044 -0.00074 0.00118 -0.00046 -0.00073 0.00118 -0.00204 0.00086 0.00118 -0.00204 0.00086 0.00118 0.00086 -0.00004 -0.00082 0.00085 -0.00003 -0.00082 0.00006 0.00002 -0.00010 -0.00014 -0.00057 -0.00058 0.00052 0.00051 -0.00001 0.00000 0.00002 0.00004 -0.00007 0.00006 -0.00011 0.00002 0.00012 -0.00004 0.00011 -0.00005 0.00004 0.00009 -0.00009 -0.00004 -0.00018 -0.00004 -0.00002 0.00012 0.00010 -0.00003 0.00005 -0.00009 -0.00093 -0.00095 -0.00095 -0.00094 0.00078 0.00078 0.00015 0.00076 0.00076 0.00078 -0.00038 0.00077 -0.00038 0.00023 -0.00012 -0.00011 0.00774 -0.00385 -0.00380 0.00773 -0.00383 -0.00384 0.00027 -0.00076 0.00049 0.00025 -0.00075 0.00050 -0.00097 0.00141 -0.00044 -0.00097 0.00142 -0.00045 0.00047 0.00029 -0.00076 0.00047 0.00029 -0.00076 0.00186 0.00178 -0.00185 -0.00193 0.00123 0.00118 -0.00124 -0.00129 -0.00003 0.00002 0.00005 0.00010 -0.00012 0.00006 -0.00020 -0.00002 0.00017 -0.00002 0.00012 -0.00007 0.00007 0.00014 -0.00011 -0.00004 -0.00024 -0.00007 -0.00005 0.00012 0.00015 -0.00003 0.00008 -0.00010 2.43241 2.43243 2.43244 2.43242 2.81513 2.81513 2.66010 2.65883 2.65883 2.66763 2.06774 2.66763 2.06774 2.67320 2.06725 2.06725 2.19420 2.04437 2.04434 2.19419 2.04434 2.04435 2.10720 2.07144 2.10454 2.10719 2.07145 2.10454 2.07889 2.09073 2.11356 2.07890 2.09073 2.11356 2.09975 2.08518 2.09826 2.09975 2.08518 2.09826 -1.58283 1.55875 1.58254 -1.55906 -1.58323 1.55836 1.58318 -1.55841 0.00000 -3.14159 -3.14159 0.00000 3.14157 0.00000 -0.00003 -3.14159 -3.14156 0.00000 0.00004 3.14159 0.00002 -3.14157 3.14158 -0.00001 -0.00005 3.14157 3.14158 0.00002 0.00002 3.14159 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002316 0.000547 0.006220 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.117654e-05 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 5 6 7 7 8 9 9 10 10 11 11 12 5 6 5 6 7 8 8 9 10 11 13 12 14 12 15 16 1.2877 1.2877 1.2877 1.2877 1.4893 1.4893 1.4076 1.4066 1.4066 1.4112 1.0944 1.4112 1.0944 1.4145 1.094 1.094 -DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 1 1 3 2 2 4 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 7 4 8 8 8 9 9 7 10 10 11 13 13 12 14 14 12 15 15 11 16 16 125.2747 117.3544 117.35 125.2752 117.3517 117.3525 120.7184 118.7282 120.5534 120.719 118.7282 120.5529 119.167 119.7092 121.1238 119.1675 119.7086 121.1239 120.2797 119.4552 120.2651 120.2795 119.4555 120.265 -DE/DX = 0.0023|-DE/DX = -0.0012|-DE/DX = -0.0011|-DE/DX = 0.0023|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 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 1 1 3 3 2 2 4 4 5 5 9 9 5 5 8 8 6 6 7 7 7 7 13 13 8 8 14 14 9 9 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 8 9 7 10 7 10 6 10 6 10 11 13 11 13 12 14 12 14 12 15 12 15 11 16 11 16 10 16 10 -90.7965 89.2078 90.7787 -89.217 -90.7829 89.22 90.7807 -89.2164 0.0017 -180.0013 -180.0027 -0.0057 180.0054 -0.0031 0.0097 -179.9988 -180.0077 0.0008 -0.0048 180.0037 -0.0032 -180.0065 180.0053 0.0021 0.0112 180.0025 180.0025 -0.0062 -0.0072 180.0016 -180.0039 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07519999999994 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s8;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.134905 0.000000 2.195200 3.504200 0.000000 3.504300 2.195300 4.135256 0.000000 1.252826 3.412782 1.252971 3.412968 0.000000 3.412886 1.253003 3.413067 1.252930 2.876000 0.000000 2.305930 3.194456 2.305935 3.194647 1.423778 2.457354 0.000000 3.194497 2.305994 3.194638 2.306007 2.457354 1.423778 1.394800 0.000000 3.158538 4.444295 3.158767 4.444260 2.424489 3.728255 1.394845 2.415775 0.000000 4.444415 3.158537 4.444281 3.158817 3.728342 2.424385 2.415898 1.394859 2.789400 0.000000 4.418880 4.940879 4.418610 4.941198 3.706935 4.213408 2.416200 2.789891 1.394845 2.415998 0.000000 4.941169 4.418432 4.940616 4.419105 4.213322 3.706837 2.789804 2.416100 2.415725 1.394945 1.394800 0.000000 3.237002 5.279690 3.237427 5.279558 2.654571 4.617644 2.164332 3.407028 1.087427 3.876736 2.145720 3.395200 0.000000 5.279832 3.237202 5.279676 3.237511 4.617761 2.654557 3.407179 2.164440 3.876735 1.087427 3.395457 2.145886 4.964000 0.000000 5.231259 6.004641 5.230898 6.005011 4.577172 5.299500 3.400517 3.876011 2.154333 3.400224 1.086120 2.154016 2.467357 4.289868 0.000000 6.005088 5.230693 6.004371 5.231533 5.299465 4.577068 3.875974 3.400435 3.400021 2.154340 2.154019 1.086170 4.289682 2.467407 2.480700 0.000000 1.2120684 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121 122 123 124 125 126 127 128 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13273 0.85878 0.99444 0.91515 1.19761 1.08622 1.01647 0.36506 0.35234 0.22244 1.13273 0.85878 0.99446 0.91521 1.19776 1.08620 1.01620 0.36520 0.35241 0.22239 1.13273 0.85878 0.99445 0.91520 1.19778 1.08622 1.01620 0.36521 0.35239 0.22235 1.13273 0.85878 0.99445 0.91519 1.19762 1.08619 1.01640 0.36509 0.35237 0.22244 1.15950 0.83057 0.89059 0.62484 1.01488 0.99989 0.96080 0.20788 0.27717 0.06655 1.15950 0.83057 0.89058 0.62494 1.01486 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AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s8;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.231957 0.000000 2.287218 3.560334 0.000000 3.560647 2.287226 4.231725 0.000000 1.287669 3.476630 1.287693 3.476623 0.000000 3.476837 1.287688 3.476580 1.287677 2.929116 0.000000 2.374541 3.263428 2.374504 3.263416 1.489293 2.518131 0.000000 3.263547 2.374520 3.263372 2.374522 2.518126 1.489291 1.407585 0.000000 3.223624 4.527153 3.223651 4.527176 2.492041 3.810779 1.406591 2.443915 0.000000 4.527253 3.223688 4.527116 3.223664 3.810768 2.492035 2.443904 1.406586 2.837627 0.000000 4.493430 5.022719 4.493483 5.022684 3.786830 4.299216 2.430008 2.809974 1.411240 2.450582 0.000000 5.022692 4.493536 5.022705 4.493439 4.299213 3.786831 2.809969 2.430011 2.450582 1.411242 1.414475 0.000000 3.271322 5.347674 3.271451 5.347696 2.688410 4.685072 2.168420 3.431744 1.094404 3.931946 2.187682 3.448969 0.000000 5.347797 3.271474 5.347636 3.271419 4.685057 2.688394 3.431732 2.168410 3.931947 1.094406 3.448971 2.187687 5.026199 0.000000 5.306771 6.093078 5.306889 6.093028 4.659780 5.393221 3.420204 3.903978 2.169528 3.442359 1.094005 2.181149 2.514943 4.356272 0.000000 6.093037 5.306930 6.093058 5.306818 5.393215 4.659777 3.903970 3.420204 3.442356 2.169531 2.181146 1.094003 4.356265 2.514952 2.517232 0.000000 1.1627423 0.9748116 0.6431963 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= 127 127 127 127 127 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 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= 3240 NPrTT= 17284 LenC2= 3049 LenP2D= 11097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.96D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -640.003612854404 -639.842002031279 0.161610823125 -640.340935107828 -0.498933076549 -640.450503823987 -0.109568716159 -640.462667433012 -0.012163609025 -640.465137619698 -0.002470186687 -640.466184691004 -0.001047071306 -640.466397636058 -0.000212945054 -640.466388411227 0.000009224831 -640.466401496174 -0.000013084947 -640.466327009843 0.000074486331 -640.466327049703 -0.000000039860 -640.466327120210 -0.000000070507 -640.466327106603 0.000000013607 -640.466327178732 -0.000000072129 -640.466327184000 -0.000000005268 -640.466327184167 -0.000000000168 -640.466327184254 -0.000000000086 -640.466327184261 -0.000000000007 -640.466327184 19 6.386966146587e+02 -2.876494365879e+03 9.089888418048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35228214. IVT= 70038 IEndB= 70038 NGot= 2818572288 MDV= 2784417355 LenX= 2784417355 LenY= 2784400530 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78094308e+00 -6.65124943e-05 4.87161305e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.010998932 0.008039435 0.048739545 0.010890721 -0.007995645 -0.048564821 0.010912128 0.007998448 -0.048614003 0.010934872 -0.008018643 0.048626384 0.012723738 0.003097655 -0.000126248 0.012822645 -0.003095491 -0.000059633 -0.023597650 -0.008680382 0.000063510 -0.023571007 0.008610072 -0.000024652 -0.002563669 0.011451291 -0.000050043 -0.002634482 -0.011314589 -0.000045638 -0.007691496 0.005724438 -0.000013073 -0.007720210 -0.005842232 0.000061851 0.003256630 0.004871347 0.000006052 0.003254443 -0.004863048 0.000003131 -0.004018726 0.003549487 0.000004824 -0.003996869 -0.003532142 -0.000007185 0.048739545 0.016065328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -640.479893522804 -640.480290039778 -0.000396516974 -640.480179782889 0.000110256889 -640.480352453308 -0.000172670419 -640.480357484478 -0.000005031170 -640.480356945343 0.000000539135 -640.480270309540 0.000086635803 -640.480269400117 0.000000909424 -640.480270355668 -0.000000955551 -640.480270462480 -0.000000106812 -640.480270514804 -0.000000052324 -640.480270519189 -0.000000004385 -640.480270519485 -0.000000000296 -640.480270519660 -0.000000000174 -640.480270519664 -0.000000000005 -640.480270520 15 6.378020875092e+02 -2.847763075986e+03 8.953546408640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35228214. IVT= 70038 IEndB= 70038 NGot= 2818572288 MDV= 2784417355 LenX= 2784417355 LenY= 2784400530 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833622 -18.833620 -18.833617 -18.833612 -14.240387 -14.240382 -10.013989 -10.013680 -9.969269 -9.969240 -9.962365 -9.962065 -1.143045 -1.138974 -0.986229 -0.985259 -0.860063 -0.774941 -0.770828 -0.692001 -0.657105 -0.607671 -0.566822 -0.523984 -0.514919 -0.508918 -0.476555 -0.474109 -0.470229 -0.468773 -0.444721 -0.441279 -0.390333 -0.385122 -0.373992 -0.304535 -0.300832 -0.299062 -0.290274 -0.283904 -0.275568 -0.261225 -0.253780 -0.159146 -0.156168 -0.098712 -0.095713 0.003778 0.036551 0.054298 0.080242 0.094313 0.100739 0.106722 0.107488 0.145573 0.187022 0.191396 0.196859 0.212235 0.220626 0.228884 0.234634 0.269889 0.289998 0.303470 0.309230 0.311369 0.320676 0.332358 0.347765 0.352522 0.364212 0.366073 0.376688 0.416883 0.424071 0.448252 0.466042 0.475703 0.482262 0.516196 0.542938 0.563836 0.564622 0.579947 0.587079 0.600766 0.621719 0.635535 0.660809 0.673043 0.677343 0.682131 0.693102 0.758567 0.777864 0.777874 0.786241 0.801787 0.845811 0.875891 0.928679 0.936063 0.943361 1.046809 1.082202 1.153999 1.186049 1.275785 1.302967 1.443337 1.586727 1.626153 1.699601 1.703003 22.199172 22.474436 22.523113 22.599354 22.600999 22.722905 31.270921 31.304500 41.429801 41.473567 41.486116 41.515892 29.115945 29.116431 29.116506 29.117079 22.046684 22.047442 15.954344 15.953154 15.953134 15.956354 15.956039 15.955941 2.483060 2.527474 2.828665 2.844080 1.658070 1.755525 1.877799 2.007993 1.945778 1.598560 2.033565 2.357357 1.535612 2.330298 1.909171 2.512423 1.397243 2.632492 1.271775 1.696720 1.144031 1.466630 1.394416 1.783819 1.815164 2.118590 2.193377 2.382402 2.471486 2.294160 2.344256 2.814956 2.877928 1.663198 1.482654 2.865513 1.876462 3.606551 2.201752 1.188923 1.316446 1.391538 1.650001 2.496108 1.922735 3.173022 1.525039 1.841308 3.441151 1.398961 1.330781 1.625204 1.524051 1.550462 2.062158 2.242295 1.795226 1.757020 2.300314 1.582591 1.727434 1.610779 1.659450 2.052413 2.333747 2.281187 2.705917 1.645914 2.034635 2.457473 2.293603 2.273245 3.373920 2.331281 1.738076 2.569416 2.324851 2.418175 2.695943 2.345487 2.296670 2.707488 2.598384 2.499981 2.294213 2.305974 2.271532 2.627504 2.767876 2.964822 2.677818 2.687808 2.863420 2.792945 2.928342 2.584710 2.991409 3.281663 3.722818 3.135463 5.049243 5.241820 5.193816 5.338048 57.408773 57.407685 57.405109 57.398331 57.395521 57.385375 80.070007 80.065634 105.849411 105.841229 105.843495 105.839654 6.378020875093D+02 PT458S 2017-04-17T00:09:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C H H H H -0.141230 -0.141335 -0.141309 -0.141266 -0.032681 -0.032702 0.298620 0.298728 -0.303250 -0.303394 -0.210158 -0.210023 0.272390 0.272420 0.257621 0.257569 0.00000 -14.24038 -10.01399 -10.01368 -9.96927 -9.96924 -9.96236 -9.96207 -1.14304 -1.13897 -0.98623 -0.98526 -0.86006 -0.77494 -0.77083 -0.69200 -0.65710 -0.60767 -0.56682 -0.52398 -0.51492 -0.50892 -0.47656 -0.47411 -0.47023 -0.46877 -0.44472 -0.44128 -0.39033 -0.38512 -0.37399 -0.30454 -0.30083 -0.29906 -0.29027 -0.28390 -0.27557 -0.26122 -0.25378 -0.15915 -0.15617 -0.09871 -0.09571 0.00378 0.03655 0.05430 0.08024 0.09431 0.10074 0.10672 0.10749 0.14557 0.18702 0.19140 0.19686 0.21224 0.22063 0.22888 0.23463 0.26989 0.29000 0.30347 0.30923 0.31137 0.32068 0.33236 0.34777 0.35252 0.36421 0.36607 0.37669 0.41688 0.42407 0.44825 0.46604 0.47570 0.48226 0.51620 0.54294 0.56384 0.56462 0.57995 0.58708 0.60077 0.62172 0.63554 0.66081 0.67304 0.67734 0.68213 0.69310 0.75857 0.77786 0.77787 0.78624 0.80179 0.84581 0.87589 0.92868 0.93606 0.94336 1.04681 1.08220 1.15400 1.18605 1.27578 1.30297 1.44334 1.58673 1.62615 1.69960 1.70300 22.19917 22.47444 22.52311 22.59935 22.60100 22.72290 31.27092 31.30450 41.42980 41.47357 41.48612 41.51589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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-0.17789 -0.04487 0.08948 -0.79181 -0.05333 0.76345 0.66166 -0.17907 0.41808 -0.73540 -0.01761 -0.00007 -0.00492 -0.00004 0.02378 0.01320 -0.00650 0.00148 -0.00092 -0.01380 0.00476 0.00142 0.00033 0.00000 -0.00032 0.00000 -0.00014 0.00005 0.00053 0.00032 0.00047 0.00128 -0.00083 0.00052 -0.00178 0.00135 0.00277 -0.00024 -0.01051 -0.00122 -0.00001 0.00000 -0.00656 -0.00031 -0.00378 0.00704 -0.01188 0.00070 -0.00070 -0.03610 0.01101 0.03436 -0.02542 -0.00003 -0.09707 0.00004 -0.00323 0.00194 0.00000 0.15253 -0.10600 0.00000 0.00000 -0.00001 0.00000 0.00838 -0.04247 0.00000 -0.00001 0.04704 0.05031 -0.00002 0.00000 0.28966 -0.00003 -0.08776 -0.62474 -0.33815 -0.40253 0.14466 -0.95632 0.28915 -0.10920 -0.00044 0.46116 -0.76585 -0.00006 0.81972 0.00015 0.39420 -0.00078 -0.00262 2.16374 0.75922 -0.46428 0.07172 0.00510 -0.00054 -1.52021 -0.00031 0.52633 0.66179 -0.00019 -0.85626 0.74732 -0.00045 0.85987 -0.00019 -1.89033 0.62230 1.69614 0.33127 -2.13126 0.00248 1.49236 0.00214 -0.36575 0.15776 -0.77740 0.03286 0.00009 -0.00019 -0.06493 -0.10771 0.67755 -0.00046 0.75624 0.63854 0.44175 -0.19672 0.97292 1.92025 -0.89602 -2.58720 -2.38098 0.52774 -1.53966 2.27198 0.60114 0.00022 0.29429 0.00033 -0.08021 -0.12821 0.06850 0.05017 -0.01571 0.03414 -0.07625 0.01498 -0.03227 0.00000 -0.03120 0.00000 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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0.36235 0.22448 1.13282 0.85872 0.99992 0.92517 1.20504 1.08521 0.97619 0.38012 0.36233 0.22447 1.15965 0.83054 0.88953 0.67702 0.99074 0.97880 0.94155 0.21321 0.28210 0.06025 1.15965 0.83054 0.88953 0.67702 0.99075 0.97880 0.94155 0.21320 0.28212 0.06025 1.17434 0.81394 0.76805 0.33736 0.83289 0.88999 0.86218 -0.08005 -0.09835 0.19984 1.17434 0.81394 0.76804 0.33735 0.83288 0.89000 0.86218 -0.08006 -0.09834 0.19984 1.17438 0.81410 0.75722 0.54661 0.89957 0.95658 0.76229 -0.01752 0.16746 0.22938 1.17438 0.81410 0.75722 0.54661 0.89958 0.95658 0.76229 -0.01752 0.16746 0.22938 1.17442 0.81417 0.75922 0.53347 0.93717 0.92010 0.74512 0.09753 0.00022 0.22709 1.17442 0.81417 0.75922 0.53347 0.93717 0.92010 0.74512 0.09753 0.00022 0.22709 0.50879 0.22165 0.50879 0.22166 0.51265 0.23475 0.51265 0.23475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C H H H H -0.149982 -0.149990 -0.150000 -0.149992 -0.023408 -0.023408 0.299840 0.299837 -0.290075 -0.290083 -0.208523 -0.208528 0.269557 0.269554 0.252601 0.252602 0.00000 -2.74850942e+00 -1.18704729e-04 2.46094247e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9860 -0.0003 0.0001 6.9860 -64.5406 -65.2651 -76.6128 -0.0002 0.0003 0.0007 4.2656 3.5411 -7.8067 -0.0002 0.0003 0.0007 -39.7047 -0.0042 0.0008 -29.3167 0.0006 0.0027 -1.1700 -0.0003 -0.0021 -0.0028 -1009.2965 -812.6324 -243.1085 0.0005 -0.0012 -0.0083 -0.0291 -0.0012 -0.0453 -338.2457 -256.5572 -207.9896 -0.0109 -0.0022 -0.0014 0 -640.4802705 6.699E-9 9.297E-4 3.1713323,2.6327262,-5.8040585,-0.0001221,0.000224,0.0005157 C01 [X(C6H4N2O4)] -2.7485094 -0.0001187 0.0000246 @ -0.001405818 -0.001001030 -0.000213584 -0.001411729 0.000995020 0.000226938 -0.001406591 -0.001002864 0.000227689 -0.001408650 0.000994144 -0.000218857 0.002836969 0.002256524 -0.000018588 0.002849466 -0.002234484 -0.000010260 0.000192006 -0.000597992 -0.000005367 0.000185965 0.000594312 0.000002252 0.000290072 0.000957599 0.000012899 0.000285682 -0.000961071 0.000013680 -0.000315713 -0.000016906 0.000004201 -0.000312856 0.000017212 -0.000017239 -0.000182194 -0.000145736 -0.000002638 -0.000183381 0.000146461 -0.000002169 -0.000006006 -0.000103152 -0.000001447 -0.000007221 0.000101964 0.000002490 164.07519999999994 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s8;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000010707 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s8;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-651.inp" -scrdir="/scratch/" chk=000010707-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 000010707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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| 0.002849 0.000930 0.004526 0.002342 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.848525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.1260984649 128 304 128 43 43 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 0 164.07519999999994 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s8;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.231956 0.000000 2.287218 3.560334 0.000000 3.560648 2.287225 4.231726 0.000000 1.287669 3.476629 1.287693 3.476624 0.000000 3.476837 1.287687 3.476579 1.287677 2.929116 0.000000 2.374541 3.263428 2.374505 3.263416 1.489293 2.518131 0.000000 3.263548 2.374519 3.263372 2.374522 2.518126 1.489291 1.407585 0.000000 3.223624 4.527152 3.223652 4.527176 2.492041 3.810779 1.406591 2.443915 0.000000 4.527253 3.223688 4.527117 3.223664 3.810767 2.492035 2.443904 1.406586 2.837627 0.000000 4.493430 5.022718 4.493484 5.022684 3.786830 4.299216 2.430008 2.809974 1.411240 2.450582 0.000000 5.022692 4.493537 5.022705 4.493439 4.299213 3.786831 2.809969 2.430012 2.450582 1.411242 1.414474 0.000000 3.271322 5.347674 3.271451 5.347696 2.688410 4.685071 2.168420 3.431744 1.094404 3.931946 2.187682 3.448968 0.000000 5.347797 3.271474 5.347637 3.271418 4.685057 2.688394 3.431732 2.168410 3.931946 1.094405 3.448971 2.187687 5.026199 0.000000 5.306771 6.093078 5.306889 6.093028 4.659779 5.393221 3.420203 3.903978 2.169528 3.442359 1.094005 2.181149 2.514943 4.356272 0.000000 6.093037 5.306930 6.093058 5.306817 5.393214 4.659777 3.903970 3.420204 3.442355 2.169531 2.181146 1.094002 4.356264 2.514952 2.517232 0.000000 C6H4N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s8;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 1.1627425 0.9748116 0.6431963 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= 3240 NPrTT= 17284 LenC2= 3049 LenP2D= 11097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.96D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -639.983912337248 -640.141884032963 -0.157971695714 -640.431297926339 -0.289413893377 -640.287453646198 0.143844280142 -640.467872276440 -0.180418630243 -640.479943967042 -0.012071690601 -640.479912170995 0.000031796046 -640.480342356985 -0.000430185989 -640.480357797546 -0.000015440562 -640.480270045565 0.000087751981 -640.480258736837 0.000011308728 -640.480269666350 -0.000010929514 -640.480270493613 -0.000000827262 -640.480270503246 -0.000000009633 -640.480270516070 -0.000000012824 -640.480270517006 -0.000000000936 -640.480270517040 -0.000000000034 -640.480270517042 -0.000000000003 -640.480270517 18 6.378020900495e+02 -2.847763119315e+03 8.953546602834e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163160. 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= 8256 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= 7.17D-15 1.96D-09 XBig12= 3.47D+02 1.00D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.17D-15 1.96D-09 XBig12= 5.37D+02 4.05D+00. 48 vectors produced by pass 2 Test12= 7.17D-15 1.96D-09 XBig12= 1.61D+00 3.42D-01. 48 vectors produced by pass 3 Test12= 7.17D-15 1.96D-09 XBig12= 1.70D-03 8.88D-03. 46 vectors produced by pass 4 Test12= 7.17D-15 1.96D-09 XBig12= 1.12D-06 2.92D-04. 13 vectors produced by pass 5 Test12= 7.17D-15 1.96D-09 XBig12= 6.79D-11 1.16D-06. 3 vectors produced by pass 6 Test12= 7.17D-15 1.96D-09 XBig12= 8.59D-15 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.470 0.000 91.672 -0.002 0.003 69.456 208.921 0.001 176.902 -0.014 0.000 257.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT463.400S 2017-04-17T00:12:31.000+02:00 -18.83362 -18.83362 -18.83362 -18.83361 -14.24039 -14.24038 -10.01399 -10.01368 -9.96927 -9.96924 -9.96236 -9.96207 -1.14304 -1.13897 -0.98623 -0.98526 -0.86006 -0.77494 -0.77083 -0.69200 -0.65710 -0.60767 -0.56682 -0.52398 -0.51492 -0.50892 -0.47656 -0.47411 -0.47023 -0.46877 -0.44472 -0.44128 -0.39033 -0.38512 -0.37399 -0.30454 -0.30083 -0.29906 -0.29027 -0.28390 -0.27557 -0.26122 -0.25378 -0.15915 -0.15617 -0.09871 -0.09571 0.00378 0.03655 0.05430 0.08024 0.09431 0.10074 0.10672 0.10749 0.14557 0.18702 0.19140 0.19686 0.21224 0.22063 0.22888 0.23463 0.26989 0.29000 0.30347 0.30923 0.31137 0.32068 0.33236 0.34777 0.35252 0.36421 0.36607 0.37669 0.41688 0.42407 0.44825 0.46604 0.47570 0.48226 0.51620 0.54294 0.56384 0.56462 0.57995 0.58708 0.60077 0.62172 0.63554 0.66081 0.67304 0.67734 0.68213 0.69310 0.75857 0.77786 0.77787 0.78624 0.80179 0.84581 0.87589 0.92868 0.93606 0.94336 1.04681 1.08220 1.15400 1.18605 1.27578 1.30297 1.44334 1.58673 1.62615 1.69960 1.70300 22.19917 22.47444 22.52311 22.59935 22.60100 22.72290 31.27092 31.30450 41.42980 41.47357 41.48612 41.51589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C H H H H -0.149982 -0.149990 -0.150000 -0.149992 -0.023408 -0.023408 0.299840 0.299837 -0.290075 -0.290084 -0.208523 -0.208528 0.269557 0.269554 0.252601 0.252602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.149982 -0.149990 -0.150000 -0.149992 -0.023408 -0.023408 0.299840 0.299837 -0.020519 -0.020529 0.044078 0.044073 0.00000 -2.74851013e+00 -4.08798695e-05 2.42279064e-05 1.10470348e+02 3.26842978e-04 9.16721526e+01 -1.78170388e-03 3.35642091e-03 6.94555801e+01 -82.9369 -54.6809 -10.0796 0.0001 0.0004 0.0006 3.2461 10.7326 98.8975 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 -82.9280 -54.6755 98.8732 118.9226 142.5921 246.1067 300.7945 325.8292 361.3921 393.2440 547.4326 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