Gaussian 09 GINC-KIMIK2033 CBGUSER 000136071 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31031.inp" -scrdir="/scratch/" chk=000136071.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 000136071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 3 9 4 10 4 5 6 7 11 8 12 8 13 14 10 15 16 1.377 1.3763 1.3769 1.3762 1.4003 1.3926 1.3927 1.3955 1.0861 1.3955 1.086 1.3978 1.0863 1.0863 1.3346 1.0792 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 3 4 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 1 10 2 2 9 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 4 5 5 3 6 6 7 11 11 8 12 12 8 13 13 7 14 14 10 15 15 9 16 16 115.3442 115.3455 121.5077 118.1891 120.3032 121.5124 118.1947 120.2929 119.4132 120.7264 119.8605 119.4117 120.7296 119.8587 120.2878 119.8856 119.8267 120.2913 119.882 119.8267 123.1439 111.9998 124.8563 123.1462 112.0092 124.8446 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 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 D33 D34 D35 D36 9 9 3 3 10 10 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 11 11 4 4 12 12 5 5 13 13 1 1 15 15 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 3 3 9 9 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 4 5 10 15 3 6 9 16 2 6 2 6 7 11 7 11 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 14 2 16 2 16 0.083 -179.9222 -0.0697 179.9423 -0.032 179.9255 0.0475 -179.9602 -0.0344 -179.9911 179.9709 0.0143 179.9863 0.0017 -0.0189 179.9965 -179.9723 0.0266 -0.0142 179.9846 0.0236 -179.9948 -179.9916 -0.01 0.019 -179.9945 -179.9798 0.0067 -0.0239 179.9896 179.9946 0.008 0.0043 -179.9869 179.9908 -0.0005 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 100 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= 2628 NPrTT= 13758 LenC2= 2541 LenP2D= 9569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.52D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02001 0.02074 0.02103 0.02115 0.02129 0.02138 0.02141 0.02166 0.02168 0.02170 0.02546 0.02606 0.02761 0.15207 0.16000 0.16000 0.16000 0.16015 0.16159 0.20344 0.22000 0.22326 0.22953 0.24499 0.25000 0.35244 0.35267 0.35272 0.35437 0.36090 0.36172 0.38179 0.40442 0.42430 0.45683 0.46396 0.46595 0.46633 0.49203 0.49730 0.50200 0.59794 RFO step: Lambda=-4.35906529D-05 EMin= 2.00124476D-02 1 2 3 0.00175360 0.00000928 0.00000000 0.00000493 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 D33 D34 D35 D36 2.69036 2.68367 2.69032 2.68363 2.68866 2.65048 2.65047 2.67898 2.06869 2.67897 2.06870 2.66972 2.06907 2.06907 2.56200 2.05723 2.05723 2.00132 2.00134 2.12613 2.05836 2.09870 2.12613 2.05837 2.09869 2.08791 2.07289 2.12238 2.08792 2.07290 2.12237 2.09658 2.08623 2.10038 2.09658 2.08622 2.10039 2.15572 1.96015 2.16731 2.15573 1.96017 2.16729 0.00086 -3.14084 -0.00085 3.14072 -0.00073 3.14094 0.00077 -3.14078 -0.00008 3.14143 -3.14156 -0.00005 -3.14135 0.00013 0.00013 -3.14158 3.14149 -0.00006 -0.00003 -3.14157 -0.00013 3.14151 3.14158 0.00003 0.00003 -3.14153 3.14157 0.00001 0.00005 -3.14158 -3.14159 -0.00003 0.00003 3.14157 -3.14154 -0.00001 0.00183 0.00117 0.00184 0.00117 -0.00231 0.00004 0.00004 -0.00066 -0.00036 -0.00066 -0.00037 -0.00107 -0.00024 -0.00024 -0.00230 -0.00016 -0.00016 -0.00107 -0.00107 0.00046 -0.00048 0.00002 0.00046 -0.00048 0.00002 0.00008 -0.00012 0.00004 0.00008 -0.00012 0.00004 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00005 0.00061 -0.00055 -0.00006 0.00061 -0.00055 -0.00006 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00479 0.00420 0.00480 0.00421 -0.00001 -0.00168 -0.00169 0.00028 0.00059 0.00028 0.00060 -0.00050 0.00019 0.00019 -0.00021 0.00032 0.00032 -0.00557 -0.00557 0.00269 -0.00341 0.00072 0.00269 -0.00341 0.00072 -0.00111 -0.00192 0.00303 -0.00111 -0.00193 0.00304 0.00039 -0.00136 0.00097 0.00039 -0.00135 0.00097 0.00288 -0.00334 0.00045 0.00288 -0.00335 0.00047 -0.00009 -0.00008 0.00006 0.00004 -0.00002 0.00008 -0.00001 0.00001 0.00008 -0.00003 0.00007 -0.00004 0.00004 0.00001 0.00005 0.00002 -0.00007 -0.00007 0.00003 0.00004 -0.00006 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00230 0.00081 0.00232 0.00083 -0.00563 0.00184 0.00185 -0.00132 -0.00153 -0.00132 -0.00154 -0.00205 -0.00073 -0.00073 -0.00432 -0.00053 -0.00053 -0.00116 -0.00117 0.00055 0.00018 -0.00073 0.00055 0.00017 -0.00073 0.00153 0.00005 -0.00158 0.00153 0.00005 -0.00158 -0.00080 0.00122 -0.00042 -0.00080 0.00122 -0.00042 0.00061 -0.00048 -0.00013 0.00061 -0.00049 -0.00013 -0.00013 -0.00003 0.00013 0.00016 0.00010 -0.00005 -0.00010 -0.00015 0.00001 0.00017 -0.00009 0.00006 -0.00023 -0.00010 -0.00013 0.00000 0.00013 0.00009 -0.00002 -0.00006 0.00016 0.00007 0.00002 -0.00007 0.00005 -0.00002 0.00009 0.00002 -0.00012 -0.00005 -0.00003 0.00004 -0.00002 0.00003 -0.00005 0.00000 0.00709 0.00501 0.00712 0.00504 -0.00564 0.00016 0.00016 -0.00104 -0.00094 -0.00104 -0.00094 -0.00255 -0.00054 -0.00054 -0.00453 -0.00021 -0.00021 -0.00673 -0.00674 0.00324 -0.00323 -0.00001 0.00324 -0.00324 0.00000 0.00042 -0.00187 0.00145 0.00042 -0.00188 0.00146 -0.00041 -0.00015 0.00055 -0.00042 -0.00013 0.00055 0.00350 -0.00382 0.00032 0.00349 -0.00384 0.00034 -0.00022 -0.00011 0.00019 0.00020 0.00008 0.00003 -0.00011 -0.00014 0.00009 0.00014 -0.00002 0.00002 -0.00019 -0.00009 -0.00008 0.00002 0.00006 0.00002 0.00001 -0.00002 0.00011 0.00005 0.00000 -0.00005 0.00001 -0.00003 0.00005 0.00001 -0.00007 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00000 2.69745 2.68868 2.69744 2.68867 2.68301 2.65064 2.65063 2.67794 2.06775 2.67794 2.06775 2.66718 2.06852 2.06852 2.55747 2.05702 2.05702 1.99459 1.99460 2.12937 2.05513 2.09869 2.12937 2.05513 2.09869 2.08833 2.07102 2.12383 2.08833 2.07102 2.12383 2.09617 2.08608 2.10094 2.09617 2.08608 2.10094 2.15922 1.95633 2.16763 2.15922 1.95633 2.16763 0.00064 -3.14095 -0.00066 3.14092 -0.00065 3.14098 0.00066 -3.14092 0.00001 3.14156 -3.14159 -0.00003 -3.14155 0.00003 0.00005 -3.14156 3.14154 -0.00003 -0.00002 3.14159 -0.00002 3.14156 3.14159 -0.00001 0.00004 -3.14156 -3.14157 0.00002 -0.00002 3.14158 3.14158 -0.00001 0.00001 3.14158 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002315 0.000587 0.008345 0.001756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.783310e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 3 9 4 10 4 5 6 7 11 8 12 8 13 14 10 15 16 1.4237 1.4201 1.4237 1.4201 1.4228 1.4026 1.4026 1.4177 1.0947 1.4177 1.0947 1.4128 1.0949 1.0949 1.3558 1.0886 1.0886 -DE/DX = 0.0018|-DE/DX = 0.0012|-DE/DX = 0.0018|-DE/DX = 0.0012|-DE/DX = -0.0023|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0023|-DE/DX = -0.0002|-DE/DX = -0.0002 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 A26 3 4 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 1 10 2 2 9 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 4 5 5 3 6 6 7 11 11 8 12 12 8 13 13 7 14 14 10 15 15 9 16 16 114.6672 114.6682 121.8183 117.9352 120.2465 121.8183 117.9358 120.2459 119.6285 118.7679 121.6035 119.6288 118.7684 121.6028 120.125 119.5321 120.343 120.1254 119.5314 120.3432 123.5138 112.3084 124.1778 123.5141 112.3094 124.1764 -DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 9 9 3 3 10 10 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 11 11 4 4 12 12 5 5 13 13 1 1 15 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 3 3 9 9 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 4 5 10 15 3 6 9 16 2 6 2 6 7 11 7 11 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 14 2 16 2 0.0494 -179.9569 -0.049 179.9502 -0.0418 179.9628 0.044 -179.9532 -0.0048 179.9905 -179.9983 -0.003 -179.9864 0.0072 0.0074 -179.9991 179.9939 -0.0032 -0.0015 180.0013 -0.0073 179.9953 179.9994 0.002 0.0016 -179.9966 -180.0013 0.0005 0.0028 180.001 180.0002 -0.0016 0.002 179.9988 -179.9971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.839600 0.000000 1.376957 2.423273 0.000000 2.423264 1.376904 1.400300 0.000000 2.376362 3.689686 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1.17530 -0.00172 0.32139 -0.44052 0.61380 0.00039 -0.71700 -0.51615 -0.50932 -0.29206 0.39007 -0.28860 0.88795 2.63669 -0.01277 -0.78650 1.77066 0.54532 -0.38469 -3.48472 -0.86453 0.42466 -1.16206 -0.10255 -0.00404 -0.02038 -0.01970 -0.03011 -0.01051 -0.00342 0.02617 -0.02712 0.08935 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13220 0.85944 0.94299 0.88581 0.98364 1.18724 1.31090 0.11714 0.36049 0.46195 1.13220 0.85944 0.94299 0.88577 0.98367 1.18728 1.31089 0.11709 0.36047 0.46192 1.17430 0.81402 0.77387 0.23811 0.83616 0.90006 0.85898 -0.06140 0.03555 0.21131 1.17430 0.81402 0.77386 0.23813 0.83614 0.90008 0.85898 -0.06140 0.03562 0.21131 1.17431 0.81410 0.75078 0.53484 0.91091 0.95104 0.78727 0.02441 0.16420 0.24110 1.17431 0.81410 0.75079 0.53484 0.91087 0.95106 0.78725 0.02442 0.16423 0.24113 1.17437 0.81416 0.75472 0.51096 0.93564 0.92389 0.76842 0.10205 -0.00793 0.24400 1.17437 0.81416 0.75472 0.51096 0.93563 0.92388 0.76842 0.10205 -0.00795 0.24401 1.17430 0.81428 0.76780 0.36912 0.82412 0.91606 0.86889 0.06786 0.10303 0.24719 1.17430 0.81428 0.76779 0.36905 0.82419 0.91606 0.86891 0.06787 0.10300 0.24719 0.51451 0.22584 0.51455 0.22576 0.51941 0.24351 0.51941 0.24352 0.51487 0.23324 0.51489 0.23321 0.1318 -0.0002 -0.0027 0.1319 -45.0727 -55.8375 -61.3399 0.0000 -0.0045 -0.0006 9.0107 -1.7541 -7.2565 0.0000 -0.0045 -0.0006 16.5683 0.0025 0.0144 -8.5418 0.0020 -0.0295 3.3555 0.0008 -0.0081 0.0008 -927.6348 -447.8953 -65.1953 0.0010 -0.0410 0.0032 -0.0012 0.0077 0.0021 -227.8764 -220.5420 -95.7572 -0.0008 -0.0135 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.923969 0.000000 1.423676 2.487357 0.000000 2.487373 1.423658 1.422776 0.000000 2.421769 3.762527 1.402572 2.449877 0.000000 3.762537 2.421759 2.449867 1.402569 2.835771 0.000000 3.724983 4.243380 2.437815 2.820108 1.417654 2.452754 0.000000 4.243387 3.724969 2.820097 2.437814 2.452751 1.417652 1.412757 0.000000 1.420136 2.445588 2.394000 2.767694 3.680564 4.170262 4.831659 5.025953 0.000000 2.445601 1.420117 2.767692 2.393983 4.170262 3.680546 5.025951 4.831642 1.355750 0.000000 2.613433 4.639106 2.154865 3.433966 1.094702 3.930210 2.198781 3.454409 4.020066 4.792991 0.000000 4.639127 2.613444 3.433967 2.154871 3.930215 1.094706 3.454411 2.198775 4.793001 4.020060 5.024451 0.000000 4.596924 5.338263 3.426849 3.915008 2.176865 3.447031 1.094903 2.181178 5.805704 6.092717 2.531091 4.366110 0.000000 5.338271 4.596906 3.914997 3.426843 3.447031 2.176856 2.181181 1.094904 6.092717 5.805681 4.366116 2.531068 2.518997 0.000000 2.091799 3.451962 3.344724 3.854382 4.507866 5.256786 5.761783 6.069707 1.088637 2.163660 4.641754 5.873943 6.677196 7.147091 0.000000 3.451971 2.091797 3.854382 3.344714 5.256789 4.507856 6.069709 5.761772 2.163648 1.088639 5.873934 4.641756 7.147094 6.677179 2.578842 0.000000 2.9546710 1.2335486 0.8702338 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= 111 111 111 111 111 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 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= 2628 NPrTT= 13758 LenC2= 2537 LenP2D= 9511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.01D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -458.124523694341 -458.144772964947 -0.020249270606 -458.226275609559 -0.081502644612 -458.242055686309 -0.015780076750 -458.254234269857 -0.012178583548 -458.254832940676 -0.000598670819 -458.254844386261 -0.000011445585 -458.254850668310 -0.000006282050 -458.254823777965 0.000026890345 -458.254824031762 -0.000000253797 -458.254824013286 0.000000018476 -458.254824099342 -0.000000086055 -458.254824119895 -0.000000020553 -458.254824120051 -0.000000000156 -458.254824120083 -0.000000000033 -458.254824120089 -0.000000000006 -458.254824120 16 4.568426066131e+02 -2.056111987283e+03 6.478676579483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21039559. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18647610e-02 -6.36672465e-05 -1.07849469e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.001756610 0.035196115 0.000025060 0.001733309 -0.035238235 0.000038159 -0.020331726 -0.000528106 0.000020495 -0.020458285 0.000515552 -0.000052709 0.000669078 0.007693315 -0.000025166 0.000699443 -0.007573971 0.000021502 -0.012136084 0.000703860 0.000037693 -0.012104845 -0.000732683 -0.000023724 0.024036190 0.005511238 -0.000003934 0.024088690 -0.005449770 -0.000013535 0.004059682 0.005261780 -0.000000008 0.004061021 -0.005331175 0.000004638 -0.004684204 0.003405506 -0.000003377 -0.004685741 -0.003405534 -0.000003295 0.006643420 0.001469033 -0.000009553 0.006653445 -0.001496927 -0.000012248 0.035238235 0.010406778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -458.263350710086 -458.263538767187 -0.000188057101 -458.263526518734 0.000012248452 -458.263586801532 -0.000060282798 -458.263586940415 -0.000000138883 -458.263572909453 0.000014030962 -458.263573167586 -0.000000258133 -458.263573082720 0.000000084866 -458.263573210240 -0.000000127520 -458.263573212522 -0.000000002282 -458.263573212632 -0.000000000110 -458.263573212698 -0.000000000066 -458.263573212708 -0.000000000010 -458.263573213 13 4.561057394450e+02 -2.036937814115e+03 6.388070670081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21038575. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 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 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 -18.815841 -18.815837 -9.979159 -9.978893 -9.966955 -9.966434 -9.916859 -9.916835 -9.915230 -9.914925 -1.012720 -0.979949 -0.791282 -0.713931 -0.695724 -0.662698 -0.606250 -0.569782 -0.521575 -0.506648 -0.473799 -0.435212 -0.411890 -0.407137 -0.405047 -0.393505 -0.349318 -0.343290 -0.338843 -0.332892 -0.322113 -0.290466 -0.249708 -0.229317 -0.169780 -0.054445 -0.044158 0.000491 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-0.02275 -0.01829 -0.02094 -0.00225 -0.00919 -0.01978 -0.02356 -0.08931 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13234 0.85934 0.94872 0.90921 0.96157 1.15883 1.31000 0.15083 0.36726 0.47299 1.13234 0.85934 0.94872 0.90920 0.96158 1.15885 1.31000 0.15081 0.36726 0.47298 1.17439 0.81404 0.77193 0.28497 0.82001 0.88370 0.84901 -0.06080 0.01442 0.21668 1.17439 0.81404 0.77193 0.28495 0.82001 0.88371 0.84902 -0.06081 0.01442 0.21668 1.17435 0.81413 0.75063 0.55208 0.90076 0.94552 0.78226 0.02393 0.15677 0.24477 1.17435 0.81413 0.75063 0.55208 0.90076 0.94552 0.78226 0.02393 0.15678 0.24477 1.17441 0.81419 0.75453 0.52529 0.92623 0.91522 0.76421 0.10484 -0.00572 0.24755 1.17441 0.81419 0.75453 0.52528 0.92623 0.91522 0.76421 0.10483 -0.00572 0.24755 1.17439 0.81431 0.76842 0.39293 0.80839 0.89982 0.85835 0.06585 0.09400 0.25417 1.17439 0.81431 0.76842 0.39292 0.80840 0.89982 0.85835 0.06585 0.09400 0.25417 0.51028 0.23433 0.51028 0.23434 0.51500 0.25154 0.51500 0.25155 0.50979 0.24306 0.50979 0.24306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C H H H H H H -0.271084 -0.271072 0.231653 0.231669 -0.345199 -0.345198 -0.220753 -0.220747 -0.130633 -0.130628 0.255387 0.255385 0.233459 0.233458 0.247152 0.247151 0.00000 2.29597888e-02 -2.72771206e-05 -7.67600980e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0584 -0.0001 -0.0020 0.0584 -44.0227 -56.0401 -61.9140 0.0000 -0.0053 -0.0004 9.9696 -2.0479 -7.9217 0.0000 -0.0053 -0.0004 19.5964 -0.0009 0.0325 -9.1163 0.0001 -0.0131 3.3842 -0.0002 0.0020 0.0004 -946.7392 -463.0525 -66.2116 -0.0020 -0.0555 -0.0022 -0.0008 0.0025 0.0021 -236.2357 -229.8835 -99.1726 -0.0001 -0.0116 -0.0012 0 -458.2635732 5.96E-9 0.001331 7.4121562,-1.5225391,-5.8896171,0.000015,-0.0039408,-0.0002948 C01 [X(C8H6O2)] 0.0229598 -0.0000273 -0.0007676 @ 0.000651137 0.002938196 -0.000008537 0.000651499 -0.002949570 -0.000002652 -0.001187482 -0.004035002 0.000004141 -0.001193049 0.004042396 0.000004957 -0.000578499 0.000093990 0.000006536 -0.000579748 -0.000099289 -0.000001647 0.000331301 -0.000562711 -0.000007749 0.000329012 0.000562225 0.000003126 0.000779820 -0.003742868 0.000000435 0.000790250 0.003749197 -0.000002466 0.000065522 -0.000364579 0.000000358 0.000066427 0.000367541 -0.000000692 0.000205754 -0.000117806 0.000000073 0.000205701 0.000118813 0.000000014 -0.000267742 0.000106164 0.000002382 -0.000269902 -0.000106698 0.000001722 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000136071 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32256.inp" -scrdir="/scratch/" chk=000136071-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 000136071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.004043 0.001331 0.008519 0.002378 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.312880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.7614433161 112 264 112 35 35 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.923969 0.000000 1.423676 2.487357 0.000000 2.487372 1.423658 1.422777 0.000000 2.421768 3.762527 1.402572 2.449877 0.000000 3.762536 2.421759 2.449867 1.402569 2.835771 0.000000 3.724982 4.243381 2.437815 2.820109 1.417654 2.452755 0.000000 4.243386 3.724969 2.820096 2.437814 2.452751 1.417652 1.412757 0.000000 1.420136 2.445588 2.393999 2.767694 3.680563 4.170261 4.831659 5.025953 0.000000 2.445601 1.420117 2.767692 2.393983 4.170261 3.680546 5.025951 4.831641 1.355751 0.000000 2.613433 4.639106 2.154864 3.433967 1.094702 3.930210 2.198780 3.454409 4.020065 4.792991 0.000000 4.639127 2.613444 3.433968 2.154872 3.930216 1.094707 3.454412 2.198775 4.793001 4.020060 5.024452 0.000000 4.596924 5.338264 3.426850 3.915009 2.176866 3.447031 1.094903 2.181178 5.805704 6.092717 2.531091 4.366110 0.000000 5.338270 4.596906 3.914997 3.426843 3.447031 2.176856 2.181181 1.094904 6.092716 5.805680 4.366116 2.531068 2.518997 0.000000 2.091800 3.451962 3.344724 3.854382 4.507866 5.256786 5.761783 6.069707 1.088637 2.163660 4.641754 5.873944 6.677197 7.147090 0.000000 3.451972 2.091797 3.854382 3.344714 5.256789 4.507856 6.069709 5.761772 2.163649 1.088640 5.873935 4.641757 7.147095 6.677179 2.578842 0.000000 C8H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 2.9546708 1.2335487 0.8702339 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= 2628 NPrTT= 13758 LenC2= 2537 LenP2D= 9511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.01D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -458.146119335513 -458.158599127326 -0.012479791813 -458.237936438841 -0.079337311515 -458.252383242853 -0.014446804012 -458.262878356979 -0.010495114127 -458.263563264784 -0.000684907805 -458.263579725418 -0.000016460634 -458.263587185649 -0.000007460231 -458.263572871397 0.000014314253 -458.263573110424 -0.000000239027 -458.263573152478 -0.000000042054 -458.263573188707 -0.000000036229 -458.263573199104 -0.000000010397 -458.263573199169 -0.000000000065 -458.263573199220 -0.000000000051 -458.263573199220 -0.000000000001 -458.263573199 16 4.561057366397e+02 -2.036937828363e+03 6.388070752076e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21038759. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21032049. 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= 6328 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= 5.28D-15 1.96D-09 XBig12= 2.75D+02 1.06D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 9.89D+01 2.74D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 8.49D-01 1.62D-01. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 8.73D-04 4.78D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.75D-07 1.02D-04. 6 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 6.44D-12 4.15D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 7.83D-16 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.678 0.000 94.089 -0.001 0.001 36.151 235.550 0.000 225.423 0.007 0.002 51.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT370.100S 2017-07-10T22:09:05.000+02:00 -18.81584 -18.81584 -9.97916 -9.97889 -9.96695 -9.96643 -9.91686 -9.91684 -9.91523 -9.91492 -1.01272 -0.97995 -0.79128 -0.71393 -0.69572 -0.66270 -0.60625 -0.56978 -0.52157 -0.50665 -0.47380 -0.43521 -0.41189 -0.40714 -0.40505 -0.39350 -0.34932 -0.34329 -0.33884 -0.33289 -0.32211 -0.29047 -0.24971 -0.22932 -0.16978 -0.05444 -0.04416 0.00049 0.00954 0.09235 0.10157 0.10492 0.12632 0.12892 0.13050 0.13875 0.15237 0.16104 0.19527 0.21903 0.24017 0.25083 0.26800 0.27119 0.28036 0.28417 0.32218 0.32542 0.32653 0.34677 0.34775 0.34939 0.35057 0.36822 0.37657 0.38073 0.40418 0.40598 0.40902 0.41702 0.43730 0.45600 0.48382 0.49868 0.55177 0.59636 0.60174 0.61126 0.63511 0.66047 0.68898 0.70057 0.76923 0.82746 0.84223 0.86869 0.86953 0.91877 0.93110 0.96853 1.00176 1.06374 1.07961 1.11631 1.14428 1.14454 1.18375 1.27551 1.32168 1.46214 1.70098 1.78796 22.24536 22.34375 22.51412 22.55856 22.61167 22.61653 22.65020 22.75867 41.51615 41.54078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C H H H H H H -0.271083 -0.271071 0.231653 0.231669 -0.345199 -0.345197 -0.220753 -0.220747 -0.130633 -0.130628 0.255387 0.255384 0.233459 0.233458 0.247152 0.247151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.271083 -0.271071 0.231653 0.231669 -0.089812 -0.089813 0.012706 0.012711 0.116519 0.116522 0.00000 -2.29588201e-02 -2.72110079e-05 7.68232738e-04 1.24677623e+02 -1.00575897e-04 9.40886446e+01 -7.58074569e-04 9.03998467e-04 3.61509567e+01 -5.6272 -0.0008 -0.0005 0.0006 9.9387 18.1934 78.4221 162.8480 277.9629 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 78.4171 162.8228 277.9602 364.0729 447.7691 460.6766 468.4238 517.5755 538.9196 557.0777 689.0746 710.9850 725.3181 756.9071 788.6712 828.4662 849.5244 856.3064 927.4748 952.8920 967.6707 1025.7403 1032.4952 1068.6686 1141.8294 1162.2234 1189.3374 1270.8534 1273.1542 1330.0772 1379.6361 1442.9558 1475.5395 1593.6562 1609.4927 1652.4389 3139.2292 3152.4708 3163.7543 3175.6702 3216.3338 3246.0789 4.3485 5.1668 5.2442 4.8754 3.2254 5.0040 8.7033 7.4646 4.4921 8.4398 4.4050 6.2154 1.2693 1.2257 5.5191 1.1936 1.3461 7.3522 1.3677 4.8997 1.2963 1.9864 5.1171 4.2091 1.6613 1.1092 1.5994 1.4698 1.8677 1.3014 7.6123 2.4283 3.1335 7.3893 7.3976 6.9011 1.0856 1.0902 1.0947 1.1007 1.0876 1.1046 0.0158 0.0807 0.2387 0.3808 0.3810 0.6257 1.1252 1.1782 0.7687 1.5432 1.2323 1.8511 0.3934 0.4137 2.0226 0.4827 0.5724 3.1763 0.6932 2.6213 0.7152 1.2313 3.2140 2.8322 1.2761 0.8828 1.3329 1.3987 1.7837 1.3565 8.5369 2.9789 4.0196 11.0571 11.2907 11.1024 6.3030 6.3838 6.4557 6.5401 6.6288 6.8576 13.6964 0.0000 0.1370 5.1024 3.9833 0.0000 1.6923 0.1641 0.0000 4.1760 0.0000 15.6807 53.0884 138.6611 11.7087 0.0001 0.0000 22.9485 6.8413 51.7997 0.0000 19.2388 34.1198 0.2193 4.7230 6.3370 15.7847 0.8457 213.1788 0.1550 13.6458 4.6695 198.5973 23.7123 0.5908 65.6758 1.5733 12.2197 9.2605 9.8566 1.6861 9.8582 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.57 0.00 0.00 -0.57 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.38 0.00 0.00 -0.38 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.51 0.00 0.00 -0.51 0.00 0.00 0.09 0.00 0.00 0.09 -0.17 0.08 0.00 0.17 0.08 0.00 -0.02 0.23 0.00 0.02 0.23 0.00 0.12 0.04 0.00 -0.12 0.04 0.00 0.04 -0.17 0.00 -0.04 -0.17 0.00 -0.08 -0.15 0.00 0.08 -0.15 0.00 0.39 0.05 0.00 -0.39 0.05 0.00 0.10 -0.27 0.00 -0.10 -0.27 0.00 -0.17 -0.28 0.00 0.17 -0.28 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 0.00 0.00 -0.63 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 0.53 0.00 0.00 -0.53 -0.12 -0.29 0.00 -0.12 0.29 0.00 0.09 -0.02 0.00 0.09 0.02 0.00 0.16 -0.03 0.00 0.16 0.03 0.00 0.24 0.00 0.00 0.24 0.00 0.00 -0.35 -0.01 0.00 -0.35 0.01 0.00 0.22 -0.03 0.00 0.22 0.03 0.00 0.21 0.05 0.00 0.21 -0.05 0.00 -0.19 0.24 0.00 -0.19 -0.24 0.00 0.17 -0.15 0.00 -0.17 -0.15 0.00 0.20 0.07 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0.11 0.13 0.00 0.11 -0.13 0.00 0.12 0.34 0.00 0.12 -0.34 0.00 -0.01 0.03 0.00 -0.01 -0.03 0.00 -0.10 0.01 0.00 -0.10 -0.01 0.00 0.27 0.35 0.00 0.27 -0.35 0.00 0.14 -0.21 0.00 0.14 0.21 0.00 -0.16 -0.06 0.00 -0.16 0.06 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.69 0.00 0.00 -0.69 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 -0.60 0.00 0.00 -0.60 0.00 0.00 -0.10 0.00 0.00 -0.10 -0.11 0.10 0.00 0.11 0.10 0.00 0.05 -0.16 0.00 -0.05 -0.16 0.00 0.10 -0.13 0.00 -0.10 -0.13 0.00 0.27 0.15 0.00 -0.27 0.15 0.00 -0.14 0.03 0.00 0.14 0.03 0.00 -0.21 -0.13 0.00 0.21 -0.13 0.00 0.38 -0.03 0.00 -0.38 -0.03 0.00 -0.27 -0.15 0.00 0.27 -0.15 0.00 0.00 0.00 0.01 0.00 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