Gaussian 09 GINC-KIMIK2107 CBGUSER 000151463 EM64L-G09RevD.01 2-Sep-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 144.0838 0 1 AuxInfo=1/0/N:10,11,7,9,4,8,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21OOOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s3s7;s6s8;s4;s1;s7;s9;s10;s10;s10;s2;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23395.inp" -scrdir="/scratch/" chk=000151463.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 6 7 7 8 9 10 10 10 11 11 11 6 11 5 17 8 21 5 7 10 6 9 8 12 9 13 14 15 16 18 19 20 1.3623 1.4262 1.3637 0.9695 1.3612 0.9725 1.395 1.3948 1.4931 1.3949 1.3949 1.3948 1.0873 1.3949 1.0848 1.0951 1.0951 1.0957 1.0955 1.0953 1.095 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 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 A27 A28 A29 A30 A31 A32 A33 6 5 8 5 5 7 2 2 4 1 1 5 4 4 8 3 3 7 6 6 8 4 4 4 14 14 15 1 1 1 18 18 19 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 17 21 7 10 10 4 6 6 5 9 9 8 12 12 7 9 9 8 13 13 14 15 16 15 16 16 18 19 20 19 20 20 117.0241 111.3326 109.1264 120.0075 120.7328 119.2597 120.1775 119.8251 119.9974 120.581 119.4274 119.9916 119.9943 120.6001 119.4056 119.9974 119.9968 120.0057 120.0035 123.2654 116.7311 110.6625 110.6697 111.6309 109.6991 107.0222 107.0219 111.6494 111.6503 107.0814 112.447 106.808 106.8108 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 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 D37 D38 D39 11 11 6 6 6 17 17 21 21 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 4 4 1 1 5 5 4 4 12 12 3 3 7 7 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 11 11 11 5 5 8 8 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 5 9 18 19 20 4 6 7 9 2 6 2 6 8 12 8 12 14 15 16 14 15 16 1 9 1 9 8 13 8 13 3 9 3 9 6 13 6 13 -179.9945 0.0004 63.4191 -63.4182 179.9985 0.0136 -179.977 179.9696 0.0375 -179.9906 0.0 0.0361 -179.9734 -0.0047 -179.972 179.969 0.0018 -60.9292 60.8949 179.9851 119.0972 -119.0786 0.0116 -0.0097 179.9954 179.9997 0.0047 -179.9997 -0.0193 -0.0047 179.9757 -179.9274 0.0047 0.0402 179.9724 179.9322 -0.0495 0.0 -179.9817 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 103 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3577 LenP2D= 12681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.86D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00858 0.01345 0.01634 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.02162 0.02165 0.02172 0.02191 0.02205 0.07053 0.07290 0.10104 0.10681 0.14067 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16256 0.17157 0.20814 0.23504 0.24178 0.25000 0.25000 0.25081 0.25155 0.29156 0.33143 0.34148 0.34179 0.34194 0.34211 0.34229 0.34246 0.35125 0.35721 0.38165 0.42625 0.42913 0.45815 0.46484 0.46761 0.47113 0.51974 0.52678 0.52855 0.53740 0.55667 RFO step: Lambda=-9.38092089D-06. 1 2 3 0.00095680 0.00000225 0.00000000 0.00000141 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A27 A28 A29 A30 A31 A32 A33 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 D37 D38 D39 2.64337 2.75813 2.66228 1.87014 2.66607 1.86838 2.68104 2.67391 2.87295 2.69252 2.67408 2.65822 2.06675 2.67563 2.07146 2.09628 2.09628 2.08274 2.09561 2.09562 2.07885 2.05031 1.91724 1.93211 2.08663 2.08686 2.10970 2.14482 2.03968 2.09868 2.02225 2.17073 2.09020 2.09576 2.10762 2.07981 2.04147 2.13253 2.10918 2.08592 2.09945 2.09781 1.95692 1.95690 1.92993 1.88241 1.86648 1.86650 1.94763 1.94763 1.83580 1.90856 1.91138 1.91138 -3.14157 0.00002 1.07055 -1.07056 3.14159 0.00026 -3.14136 -3.14145 0.00018 3.14159 0.00002 0.00001 -3.14156 -0.00002 3.14159 3.14155 -0.00002 -1.06034 1.06026 3.14156 2.08127 -2.08131 -0.00001 0.00002 -3.14157 3.14159 0.00000 3.14158 -0.00001 -0.00002 3.14157 -3.14155 0.00001 0.00003 3.14158 3.14157 -0.00002 0.00002 -3.14158 0.00053 0.00106 0.00064 -0.00007 0.00105 0.00001 -0.00029 0.00013 -0.00025 -0.00043 0.00022 -0.00027 -0.00009 -0.00030 -0.00029 -0.00015 -0.00015 -0.00017 -0.00025 -0.00025 -0.00019 -0.00022 0.00022 0.00011 -0.00020 0.00032 -0.00011 -0.00018 -0.00004 0.00022 -0.00014 0.00015 -0.00001 0.00002 0.00012 -0.00015 0.00012 -0.00026 0.00014 -0.00018 0.00023 -0.00005 -0.00003 -0.00003 0.00008 0.00005 -0.00004 -0.00004 -0.00018 -0.00018 -0.00035 0.00034 0.00018 0.00018 0.00000 0.00000 0.00009 -0.00009 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 0.00001 0.00000 -0.00001 0.00001 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 0.00093 0.00210 0.00077 0.00033 0.00094 0.00005 -0.00115 -0.00054 -0.00075 -0.00032 -0.00050 -0.00084 -0.00020 -0.00124 -0.00066 -0.00025 -0.00025 -0.00002 -0.00023 -0.00023 -0.00058 -0.00094 -0.00164 -0.00206 -0.00067 0.00037 0.00030 0.00001 -0.00061 0.00060 -0.00044 0.00035 0.00008 -0.00010 0.00034 -0.00024 -0.00071 -0.00034 0.00105 -0.00096 -0.00001 0.00097 -0.00035 -0.00034 0.00011 0.00008 0.00028 0.00028 -0.00056 -0.00056 0.00028 -0.00056 0.00076 0.00075 0.00000 -0.00001 -0.00078 0.00077 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00021 -0.00019 0.00001 0.00020 -0.00020 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00069 0.00201 0.00139 -0.00015 0.00222 0.00012 0.00001 0.00076 -0.00028 -0.00058 0.00076 -0.00006 -0.00013 0.00006 -0.00036 -0.00026 -0.00026 -0.00048 -0.00059 -0.00059 -0.00029 -0.00162 0.00216 0.00182 -0.00072 0.00121 -0.00049 -0.00068 0.00006 0.00062 -0.00041 0.00028 0.00013 0.00021 0.00072 -0.00093 0.00064 -0.00094 0.00031 -0.00054 0.00115 -0.00061 0.00011 0.00012 0.00033 0.00035 -0.00048 -0.00048 -0.00090 -0.00090 -0.00327 0.00301 0.00095 0.00095 -0.00001 0.00001 0.00130 -0.00129 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00029 0.00032 0.00001 -0.00030 0.00031 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00162 0.00411 0.00216 0.00018 0.00317 0.00018 -0.00114 0.00022 -0.00103 -0.00090 0.00026 -0.00089 -0.00033 -0.00118 -0.00102 -0.00051 -0.00051 -0.00050 -0.00081 -0.00082 -0.00087 -0.00256 0.00052 -0.00024 -0.00139 0.00158 -0.00019 -0.00067 -0.00055 0.00122 -0.00084 0.00063 0.00021 0.00011 0.00106 -0.00117 -0.00007 -0.00128 0.00135 -0.00150 0.00114 0.00036 -0.00024 -0.00022 0.00044 0.00043 -0.00020 -0.00021 -0.00147 -0.00147 -0.00299 0.00244 0.00170 0.00170 -0.00001 0.00000 0.00052 -0.00052 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00008 0.00013 0.00002 -0.00010 0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 2.64499 2.76224 2.66444 1.87032 2.66923 1.86856 2.67990 2.67413 2.87192 2.69162 2.67434 2.65733 2.06642 2.67445 2.07044 2.09577 2.09577 2.08224 2.09480 2.09480 2.07797 2.04775 1.91776 1.93187 2.08524 2.08844 2.10951 2.14415 2.03913 2.09990 2.02141 2.17137 2.09041 2.09586 2.10868 2.07864 2.04140 2.13125 2.11054 2.08442 2.10059 2.09817 1.95668 1.95667 1.93037 1.88283 1.86628 1.86629 1.94616 1.94616 1.83281 1.91100 1.91308 1.91308 -3.14158 0.00001 1.07107 -1.07108 3.14159 0.00023 -3.14139 -3.14147 0.00013 3.14159 0.00002 -0.00001 -3.14158 -0.00002 3.14158 3.14158 -0.00001 -1.06042 1.06040 3.14158 2.08117 -2.08120 -0.00001 0.00002 -3.14158 3.14158 -0.00001 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001056 0.000228 0.003215 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.647661e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 6 7 7 8 9 10 10 10 11 11 11 6 11 5 17 8 21 5 7 10 6 9 8 12 9 13 14 15 16 18 19 20 1.3988 1.4595 1.4088 0.9896 1.4108 0.9887 1.4187 1.415 1.5203 1.4248 1.4151 1.4067 1.0937 1.4159 1.0962 1.1093 1.1093 1.1021 1.1089 1.109 1.1001 -DE/DX = 0.0005|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 A27 A28 A29 A30 A31 A32 A33 6 5 8 5 5 7 2 2 4 1 1 5 4 4 8 3 3 7 6 6 8 4 4 4 14 14 15 1 1 1 18 18 19 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 17 21 7 10 10 4 6 6 5 9 9 8 12 12 7 9 9 8 13 13 14 15 16 15 16 16 18 19 20 19 20 20 117.4742 109.8498 110.7015 119.5549 119.568 120.877 122.8892 116.8652 120.2456 115.8665 124.3739 119.7596 120.078 120.7576 119.1644 116.9679 122.1849 120.8472 119.5146 120.2895 120.1958 112.1235 112.122 110.5768 107.8541 106.9413 106.9426 111.591 111.5912 105.1833 109.3525 109.5141 109.514 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 D32 D33 D34 D35 D36 D37 D38 11 11 6 6 6 17 17 21 21 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 4 4 1 1 5 5 4 4 12 12 3 3 7 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 11 11 11 5 5 8 8 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 5 9 18 19 20 4 6 7 9 2 6 2 6 8 12 8 12 14 15 16 14 15 16 1 9 1 9 8 13 8 13 3 9 3 9 6 13 6 -179.9987 0.001 61.3379 -61.3386 179.9997 0.0149 -179.9864 -179.9917 0.0103 179.9996 0.0009 0.0005 -179.9981 -0.0012 179.9996 179.9978 -0.0014 -60.7528 60.7487 179.9982 119.2481 -119.2504 -0.0008 0.0013 -179.9985 180.0 0.0002 179.9992 -0.0008 -0.0011 179.9989 -179.9978 0.0003 0.0015 179.9995 -180.0012 -0.0012 0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 144.0838 AuxInfo=1/0/N:10,11,7,9,4,8,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21OOOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s3s7;s6s8;s4;s1;s7;s9;s10;s10;s10;s2;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766271 0.000000 4.767816 5.514669 0.000000 3.664351 2.391255 3.658551 0.000000 2.394845 1.363692 4.150982 1.394969 0.000000 1.362290 2.386988 3.658796 2.416100 1.394939 0.000000 4.152197 3.662515 2.386823 1.394824 2.416124 2.789954 0.000000 3.655272 4.153435 1.361235 2.415816 2.789747 2.416105 1.394799 0.000000 2.380966 3.659703 2.386898 2.789659 2.416000 1.394936 2.416013 1.394892 0.000000 4.905610 2.845400 4.878701 1.493070 2.510767 3.789550 2.492105 3.777028 4.282648 0.000000 1.426182 4.190850 4.894758 4.792695 3.675055 2.378103 4.958253 4.090689 2.696229 6.152585 0.000000 5.239425 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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 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 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13221 0.85946 0.94076 0.88106 0.97174 1.18660 1.31285 0.12461 0.34562 0.46614 1.13220 0.85954 0.94403 0.87785 1.15665 1.01739 1.31916 0.33083 0.23281 0.52459 1.13223 0.85950 0.94595 0.88194 1.14126 1.02400 1.32270 0.33483 0.24857 0.52772 1.17428 0.81402 0.75107 0.33040 0.89718 0.92606 0.80740 -0.24981 -0.14635 0.24580 1.17423 0.81393 0.76205 0.30765 0.95808 0.77138 0.88276 0.08402 0.05246 0.20029 1.17431 0.81394 0.77473 0.24061 0.80196 0.93821 0.85053 -0.06899 -0.01941 0.19760 1.17425 0.81407 0.74287 0.53763 0.92815 0.91150 0.82631 0.26140 0.16514 0.26205 1.17435 0.81394 0.77408 0.26494 0.97059 0.77870 0.82567 -0.10659 -0.02088 0.18506 1.17417 0.81410 0.73556 0.53724 0.91722 0.91521 0.86555 0.11316 0.21035 0.33376 1.17414 0.81431 0.72143 0.73938 0.90567 0.92618 0.92756 0.20939 0.25246 0.20267 1.17427 0.81429 0.74857 0.67891 0.82168 0.87526 0.97134 0.14005 0.15938 0.17746 0.51618 0.22839 0.51948 0.24320 0.51234 0.25362 0.51236 0.25348 0.51252 0.22794 0.49351 0.13899 0.51691 0.26385 0.51697 0.26370 0.51620 0.23006 0.49534 0.15586 0.6028 -0.9409 -0.0009 1.1174 -53.1050 -62.3688 -67.4967 -16.4389 0.0002 0.0040 7.8852 -1.3786 -6.5066 -16.4389 0.0002 0.0040 20.4201 -3.3972 -0.0008 1.5205 -0.9966 -0.0031 2.0445 2.1489 -0.0012 0.0065 -1113.0137 -883.0250 -80.9831 25.0136 0.0054 -92.9599 0.0633 0.0000 0.0044 -386.3462 -232.6008 -180.1919 -0.0025 -0.0248 5.4129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:10,11,7,9,4,8,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21OOOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s3s7;s6s8;s4;s1;s7;s9;s10;s10;s10;s2;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671723 0.000000 4.960298 5.637678 0.000000 3.705755 2.483608 3.708504 0.000000 2.392870 1.408819 4.229547 1.418743 0.000000 1.398812 2.414345 3.753416 2.465640 1.424819 0.000000 4.230458 3.759122 2.401894 1.414972 2.448548 2.834381 0.000000 3.757645 4.227361 1.410822 2.444577 2.819822 2.445656 1.406670 0.000000 2.488814 3.716861 2.474502 2.841834 2.456430 1.415064 2.454776 1.415885 0.000000 4.931005 2.937261 4.954539 1.520300 2.540242 3.853749 2.553707 3.843427 4.362076 0.000000 1.459540 4.130910 5.206582 4.908138 3.727922 2.443508 5.126138 4.289011 2.873909 6.253508 0.000000 5.324126 4.662601 2.597095 2.186572 3.446295 3.927883 1.093676 2.162004 3.437611 2.778576 6.193092 0.000000 2.765531 4.596309 2.729850 3.937978 3.453101 2.183737 3.445642 2.183472 1.096171 5.458238 2.552594 4.336849 0.000000 5.153775 2.945418 5.642070 2.193656 2.880883 4.227481 3.293703 4.500510 4.885907 1.109303 6.520211 3.546795 5.962372 0.000000 5.153705 2.945351 5.642037 2.193637 2.880832 4.227419 3.293698 4.500479 4.885850 1.109301 6.520130 3.546817 5.962306 1.793227 0.000000 5.831650 4.022689 4.905055 2.168833 3.454597 4.633716 2.640144 4.043640 4.866751 1.102140 7.074576 2.404349 5.941799 1.777015 1.777028 0.000000 3.656010 0.989634 6.069144 2.528709 1.977618 3.248730 3.931872 4.686497 4.429794 2.423131 5.115534 4.668439 5.393042 2.287510 2.287634 3.520357 0.000000 2.133357 4.662314 4.972837 5.141089 4.101139 2.773226 5.180420 4.215611 2.863637 6.538116 1.108949 6.199857 2.349969 6.972326 6.735520 7.282521 5.617263 0.000000 2.133361 4.662349 4.972837 5.141109 4.101158 2.773234 5.180425 4.215607 2.863636 6.538152 1.108952 6.199862 2.349963 6.735642 6.972284 7.282561 5.617227 1.809581 0.000000 2.044864 4.527635 6.305747 5.733603 4.437512 3.320995 6.108155 5.356777 3.947422 6.974050 1.100078 7.190673 3.646111 7.153499 7.153416 7.872978 5.510854 1.804148 1.804149 0.000000 4.951036 6.078018 0.988704 4.428464 4.698232 3.933509 3.240024 1.988501 2.529328 5.778337 4.913311 3.567532 2.361064 6.432122 6.432117 5.823435 6.629495 4.586817 4.586757 6.004322 0.000000 1.2417105 1.0519024 0.5737049 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3565 LenP2D= 12564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.63D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -535.601050848801 -535.665026902545 -0.063976053743 -535.796046002395 -0.131019099850 -535.804435727584 -0.008389725190 -535.810683624803 -0.006247897218 -535.811447303684 -0.000763678882 -535.811477959954 -0.000030656269 -535.811481528325 -0.000003568371 -535.811581826121 -0.000100297796 -535.811581890540 -0.000000064419 -535.811581981153 -0.000000090613 -535.811582037798 -0.000000056645 -535.811582039511 -0.000000001713 -535.811582039553 -0.000000000042 -535.811582039581 -0.000000000028 -535.811582039582 -0.000000000001 -535.811582040 16 5.341837600003e+02 -2.486845668890e+03 8.001941997610e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 2818572288 MDV= 2782244307 LenX= 2782244307 LenY= 2782226966 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37155803e-01 -3.70174561e-01 -3.45995368e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011707113 0.033129452 -0.000005332 0.027083286 0.027075679 -0.000020490 -0.019338783 -0.028939445 0.000023834 -0.009438700 -0.012911913 -0.000019251 -0.008449767 -0.004274104 0.000030297 0.006295454 -0.018223973 0.000012235 -0.008260944 -0.012483132 0.000002903 -0.000929665 0.023341916 -0.000059488 -0.006777619 -0.010333314 0.000012217 -0.003508445 0.002662567 0.000058309 0.019309295 0.003263517 -0.000089125 -0.003832777 -0.002185207 0.000004285 0.008242775 0.000005688 0.000002509 -0.002775409 0.007960930 0.005686655 -0.002755405 0.007977763 -0.005732444 -0.002188045 -0.002283434 0.000005306 -0.013535925 0.008956336 0.000004141 -0.001551230 -0.008562940 -0.004205206 -0.001553338 -0.008623113 0.004294748 0.001858677 0.006330813 -0.000001598 0.010399452 -0.011884087 -0.000004503 0.033129452 0.010544862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.825424289522 -535.825448330053 -0.000024040532 -535.825422509581 0.000025820473 -535.825488210930 -0.000065701349 -535.825489805551 -0.000001594621 -535.825543268768 -0.000053463217 -535.825543395981 -0.000000127214 -535.825543365111 0.000000030871 -535.825543434366 -0.000000069255 -535.825543437237 -0.000000002871 -535.825543437377 -0.000000000140 -535.825543437394 -0.000000000018 -535.825543437382 0.000000000012 -535.825543437 13 5.333200601684e+02 -2.461957254602e+03 7.883816506644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 2818572288 MDV= 2782244307 LenX= 2782244307 LenY= 2782226966 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= 8515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 V V V V -18.789345 -18.786354 -18.781950 -9.963802 -9.961024 -9.954129 -9.949946 -9.917374 -9.906419 -9.904654 -9.894125 -0.973034 -0.962891 -0.954852 -0.773375 -0.705185 -0.679163 -0.636512 -0.627988 -0.557080 -0.535312 -0.497400 -0.485450 -0.452743 -0.431792 -0.412588 -0.395979 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20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85934 0.94772 0.89947 0.95028 1.16621 1.31227 0.13995 0.35622 0.47428 1.13232 0.85942 0.95059 0.89838 1.14106 0.98972 1.31935 0.33820 0.24253 0.53011 1.13231 0.85944 0.94811 0.90084 1.13725 0.99089 1.32490 0.35750 0.25245 0.53810 1.17435 0.81407 0.74905 0.37089 0.88416 0.91106 0.80045 -0.22564 -0.16326 0.24545 1.17434 0.81395 0.75879 0.38268 0.94125 0.75272 0.86591 0.09516 0.04367 0.21380 1.17440 0.81398 0.77236 0.30131 0.78643 0.92239 0.83722 -0.07503 -0.01174 0.20916 1.17429 0.81410 0.74373 0.55357 0.92514 0.90129 0.81840 0.23298 0.14950 0.26369 1.17443 0.81400 0.77121 0.31628 0.95139 0.75851 0.82354 -0.10629 -0.02700 0.19654 1.17423 0.81416 0.73442 0.54581 0.91007 0.90061 0.85609 0.10618 0.17522 0.32561 1.17419 0.81433 0.71968 0.74880 0.89754 0.91427 0.91989 0.21316 0.24544 0.21120 1.17434 0.81431 0.74792 0.68693 0.78486 0.89003 0.96191 0.12068 0.17281 0.18345 0.51191 0.23371 0.51318 0.25103 0.50689 0.26031 0.50689 0.26030 0.50994 0.23783 0.48612 0.15036 0.51160 0.27195 0.51160 0.27196 0.51258 0.23908 0.48669 0.16374 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C H H H H H H H H H H -0.238083 -0.401690 -0.441789 0.439433 -0.042265 0.269513 -0.576687 0.327382 -0.542399 -0.858499 -0.537245 0.254377 0.235787 0.232795 0.232813 0.252229 0.363523 0.216448 0.216445 0.248337 0.349575 0.00000 2.89055214e-01 -3.56408725e-01 2.22890657e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7347 -0.9059 0.0006 1.1664 -52.8980 -60.9149 -68.2528 -16.1670 0.0001 -0.0001 7.7906 -0.2264 -7.5642 -16.1670 0.0001 -0.0001 26.0504 -3.2375 0.0292 2.9071 3.5290 0.0075 2.5242 3.4896 0.0166 0.0016 -1149.9938 -882.2602 -82.5002 10.1520 -0.0173 -115.8259 -0.0013 -0.0206 0.0017 -407.5456 -243.9377 -189.4609 0.0013 -0.0097 -1.9072 0 -535.8255434 4.62E-9 4.581E-4 5.7920975,-0.1683099,-5.6237876,-12.0197607,0.0000382,-0.0000875 C01 [X(C8H10O3)] 0.2890552 -0.3564087 0.0002229 @ -0.000363259 0.001171502 -0.000000057 -0.000131631 0.000589901 0.000000852 0.000003221 -0.001012876 0.000001610 0.000082234 0.000851959 -0.000000065 0.000172120 -0.001387728 0.000000686 -0.000755596 0.000123117 -0.000000576 0.000090698 -0.000160682 -0.000000227 -0.000019412 0.001480515 -0.000001505 0.000164547 -0.000590705 0.000000895 -0.000008839 -0.000171013 -0.000000115 0.001323240 -0.001449951 0.000001384 0.000134263 -0.000086147 -0.000000149 -0.000312519 0.000072288 -0.000000026 -0.000009931 -0.000130330 -0.000090747 -0.000011425 -0.000130560 0.000091260 0.000116581 0.000135785 -0.000000435 0.000124783 0.000065735 -0.000000694 -0.000133714 0.000302271 0.000082320 -0.000133956 0.000303342 -0.000083715 -0.000306127 0.000078287 -0.000000046 -0.000025278 -0.000054711 -0.000000650 144.0838 AuxInfo=1/0/N:10,11,7,9,4,8,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21OOOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s3s7;s6s8;s4;s1;s7;s9;s10;s10;s10;s2;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000151463 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:10,11,7,9,4,8,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21OOOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s3s7;s6s8;s4;s1;s7;s9;s10;s10;s10;s2;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16934.inp" -scrdir="/scratch/" chk=000151463-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.001525 0.000463 0.004215 0.001443 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.206066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.4299975439 130 304 130 41 41 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:10,11,7,9,4,8,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21OOOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s3s7;s6s8;s4;s1;s7;s9;s10;s10;s10;s2;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671723 0.000000 4.960299 5.637678 0.000000 3.705755 2.483608 3.708504 0.000000 2.392870 1.408819 4.229548 1.418742 0.000000 1.398812 2.414345 3.753416 2.465640 1.424819 0.000000 4.230458 3.759122 2.401895 1.414972 2.448548 2.834381 0.000000 3.757646 4.227361 1.410822 2.444577 2.819823 2.445656 1.406669 0.000000 2.488814 3.716860 2.474502 2.841834 2.456431 1.415063 2.454775 1.415885 0.000000 4.931005 2.937261 4.954540 1.520300 2.540242 3.853749 2.553707 3.843427 4.362076 0.000000 1.459540 4.130910 5.206583 4.908138 3.727923 2.443508 5.126138 4.289012 2.873909 6.253508 0.000000 5.324126 4.662601 2.597095 2.186573 3.446295 3.927883 1.093676 2.162004 3.437610 2.778576 6.193092 0.000000 2.765530 4.596309 2.729850 3.937978 3.453101 2.183736 3.445641 2.183472 1.096171 5.458238 2.552593 4.336848 0.000000 5.153775 2.945418 5.642070 2.193656 2.880883 4.227481 3.293703 4.500509 4.885906 1.109303 6.520211 3.546794 5.962371 0.000000 5.153705 2.945351 5.642037 2.193637 2.880832 4.227420 3.293699 4.500480 4.885850 1.109301 6.520130 3.546817 5.962306 1.793227 0.000000 5.831650 4.022689 4.905054 2.168833 3.454596 4.633715 2.640143 4.043640 4.866750 1.102141 7.074576 2.404348 5.941798 1.777015 1.777028 0.000000 3.656010 0.989635 6.069145 2.528709 1.977618 3.248731 3.931872 4.686497 4.429793 2.423131 5.115534 4.668438 5.393042 2.287509 2.287634 3.520356 0.000000 2.133357 4.662315 4.972838 5.141089 4.101139 2.773226 5.180421 4.215612 2.863638 6.538116 1.108949 6.199857 2.349970 6.972326 6.735520 7.282521 5.617263 0.000000 2.133362 4.662350 4.972838 5.141109 4.101159 2.773234 5.180426 4.215608 2.863636 6.538153 1.108953 6.199862 2.349963 6.735642 6.972285 7.282561 5.617227 1.809582 0.000000 2.044864 4.527635 6.305747 5.733602 4.437512 3.320995 6.108155 5.356777 3.947422 6.974050 1.100078 7.190672 3.646110 7.153498 7.153416 7.872978 5.510854 1.804147 1.804149 0.000000 4.951036 6.078018 0.988704 4.428464 4.698232 3.933508 3.240024 1.988501 2.529328 5.778337 4.913311 3.567532 2.361064 6.432121 6.432117 5.823435 6.629495 4.586818 4.586757 6.004321 0.000000 C8H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:10,11,7,9,4,8,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21OOOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s3s7;s6s8;s4;s1;s7;s9;s10;s10;s10;s2;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2417104 1.0519024 0.5737049 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= 3741 NPrTT= 19176 LenC2= 3565 LenP2D= 12564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.63D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -535.628734712293 -535.679096939173 -0.050362226880 -535.806549762770 -0.127452823597 -535.818393344110 -0.011843581340 -535.824708056094 -0.006314711984 -535.825473526308 -0.000765470214 -535.825517250314 -0.000043724007 -535.825521559821 -0.000004309507 -535.825532586838 -0.000011027017 -535.825532631773 -0.000000044935 -535.825532746509 -0.000000114736 -535.825532796489 -0.000000049980 -535.825532798167 -0.000000001678 -535.825532798256 -0.000000000089 -535.825532798294 -0.000000000038 -535.825532798293 0.000000000001 -535.825532798 16 5.333201419455e+02 -2.461957435904e+03 7.883817636165e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452698. IVT= 71848 IEndB= 71848 NGot= 2818572288 MDV= 2782243571 LenX= 2782243571 LenY= 2782226230 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.59D+02 1.04D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 7.14D+01 1.83D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 3.23D-01 8.05D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 1.66D-04 1.43D-03. 41 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 2.05D-08 1.63D-05. 7 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 2.74D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 8.84D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 302 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.850 2.540 118.402 -0.002 0.000 50.485 229.139 -13.276 244.969 -0.004 0.000 75.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.400S Sat Sep 2 17:39:27 2017 -18.78934 -18.78635 -18.78195 -9.96380 -9.96102 -9.95413 -9.94994 -9.91737 -9.90642 -9.90465 -9.89412 -0.97303 -0.96289 -0.95485 -0.77338 -0.70518 -0.67916 -0.63651 -0.62799 -0.55708 -0.53531 -0.49740 -0.48545 -0.45274 -0.43179 -0.41259 -0.39598 -0.38709 -0.38577 -0.36619 -0.35135 -0.34484 -0.33183 -0.32615 -0.30893 -0.29666 -0.28198 -0.27509 -0.24351 -0.20275 -0.16483 -0.02611 -0.01006 0.02138 0.03850 0.05498 0.08708 0.09371 0.10749 0.11233 0.13678 0.14693 0.15386 0.16832 0.16996 0.17622 0.18095 0.18475 0.22331 0.23283 0.24359 0.24953 0.26054 0.27708 0.28587 0.29477 0.30561 0.31873 0.33178 0.35194 0.35397 0.37483 0.38069 0.38574 0.40689 0.41930 0.42546 0.42731 0.43133 0.44587 0.45301 0.51445 0.52599 0.53360 0.55378 0.57066 0.61440 0.65692 0.69626 0.70320 0.71272 0.71971 0.72341 0.77142 0.80512 0.82937 0.84527 0.85129 0.88308 0.92072 0.95210 0.97189 0.98159 1.02604 1.04393 1.05600 1.05873 1.08848 1.10104 1.12576 1.14760 1.17027 1.24933 1.27720 1.32019 1.39679 1.67825 1.76369 1.80510 22.26491 22.51477 22.53043 22.58722 22.63129 22.67792 22.68666 22.78950 41.50865 41.54157 41.56833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C H H H H H H H H H H -0.238099 -0.401690 -0.441794 0.439616 -0.042360 0.269618 -0.576645 0.327321 -0.542501 -0.858491 -0.537180 0.254360 0.235782 0.232779 0.232797 0.252213 0.363524 0.216420 0.216417 0.248337 0.349575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.238099 -0.038166 -0.092219 0.439616 -0.042360 0.269618 -0.322285 0.327321 -0.306719 -0.140702 0.143995 0.00000 3.05959606e-01 3.41990088e-01 -2.22240321e-04 1.27849514e+02 2.53995225e+00 1.18401527e+02 -2.03828216e-03 -3.15693830e-04 5.04847702e+01 -13.7565 -0.0005 0.0003 0.0007 4.1854 6.4673 77.1306 129.8465 158.0054 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 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