Gaussian 09 GINC-KIMIK2025 CBGUSER 000080237 EM64L-G09RevD.01 12-Jun-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 132.0731 0 1 AuxInfo=1/0/N:7,10,6,8,5,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1C3C3C3CC3C3CHHHHHHHH/rB:;;;s1s4;s4;s5;s1s6;s2s3s4;s2;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22742.inp" -scrdir="/scratch/" chk=000080237.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 000080237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 4 4 5 6 6 7 7 7 8 10 10 10 5 8 9 10 9 5 6 9 7 8 11 12 13 14 15 16 17 18 1.359 1.3589 1.3762 1.4317 1.2503 1.3757 1.4154 1.433 1.4708 1.3755 1.081 1.0944 1.0944 1.0947 1.0801 1.0938 1.0939 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 5 5 6 1 1 4 4 4 8 5 5 5 12 12 13 1 1 6 2 2 3 2 2 2 16 16 17 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 10 6 9 9 4 7 7 8 11 11 12 13 14 13 14 14 6 15 15 3 4 4 16 17 18 17 18 18 106.6189 117.6928 106.119 125.5238 128.3573 110.5652 115.9533 133.4815 106.1282 128.1712 125.7007 110.6117 110.61 111.4981 108.4132 107.7921 107.7923 110.5688 115.6285 133.8027 122.3569 112.402 125.241 110.0925 110.0895 108.1803 110.6834 108.8601 108.8779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 10 10 9 9 9 6 6 9 9 5 5 9 9 5 5 6 6 1 1 1 4 4 4 4 4 11 11 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 5 5 8 8 9 9 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 4 7 6 15 3 4 16 17 18 1 7 1 7 8 11 8 11 2 3 2 3 12 13 14 12 13 14 1 15 1 15 -0.0079 -179.9999 0.0006 179.999 0.0009 -179.9459 61.1514 -61.1414 179.995 0.0119 -179.998 -179.9729 0.0172 -0.011 179.9986 179.9732 -0.0171 179.9261 -0.0189 -0.0553 179.9998 119.9095 -119.9586 -0.025 -60.0801 60.0517 179.9853 0.0066 -179.9915 179.9972 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2800 LenP2D= 10120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.31D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01153 0.01273 0.01652 0.01718 0.01957 0.02007 0.02118 0.02201 0.02315 0.02375 0.05980 0.07270 0.07487 0.09843 0.09912 0.10732 0.15427 0.16000 0.16000 0.16017 0.16042 0.16113 0.16202 0.21972 0.23292 0.24281 0.24999 0.25015 0.25398 0.29954 0.33600 0.34243 0.34309 0.34335 0.34372 0.34482 0.35019 0.35906 0.36061 0.37118 0.40002 0.42824 0.44233 0.47481 0.50098 0.51643 0.56227 0.83018 RFO step: Lambda=-7.97785124D-07. 1 2 0.00082213 0.00000080 0.00000084 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.65139 2.68141 2.65361 2.79818 2.38021 2.64130 2.74776 2.76986 2.81943 2.60095 2.05368 2.08684 2.08683 2.08212 2.05144 2.08463 2.08463 2.07661 1.87365 2.00933 1.87821 2.16852 2.23645 1.89524 2.04669 2.34126 1.86310 2.19242 2.22767 1.93475 1.93474 1.92297 1.85332 1.90831 1.90835 1.91457 2.01398 2.35463 2.14010 1.94078 2.20230 1.92640 1.92644 1.82896 1.90183 1.93986 1.93985 -0.00010 -3.14157 -0.00003 3.14159 0.00140 3.14013 1.05172 -1.05172 3.14159 0.00019 -3.14156 -3.14148 -0.00004 -0.00021 3.14154 3.14146 0.00002 -3.14009 -0.00148 0.00142 3.14002 2.11427 -2.11525 -0.00047 -1.02716 1.02651 3.14128 0.00015 -3.14149 3.14158 -0.00005 -0.00020 -0.00009 -0.00008 -0.00022 0.00021 0.00023 0.00007 0.00012 -0.00003 0.00019 0.00001 0.00003 0.00003 0.00011 0.00003 0.00004 0.00004 0.00012 0.00011 -0.00010 -0.00006 0.00009 -0.00003 0.00001 0.00004 -0.00005 -0.00004 0.00007 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00008 -0.00007 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00009 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00009 -0.00009 0.00009 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00048 -0.00032 -0.00080 0.00024 0.00045 0.00008 0.00027 0.00001 0.00033 0.00004 0.00005 0.00005 0.00015 0.00003 0.00016 0.00016 0.00014 0.00001 0.00037 -0.00009 -0.00001 0.00010 0.00003 0.00029 -0.00033 -0.00023 0.00046 -0.00023 -0.00002 -0.00004 -0.00004 0.00003 0.00004 0.00005 0.00027 0.00043 -0.00070 0.00003 0.00010 -0.00014 0.00037 0.00033 0.00023 -0.00040 -0.00025 -0.00024 0.00011 0.00000 0.00000 -0.00001 -0.00131 0.00136 0.00000 0.00004 0.00002 -0.00017 -0.00004 -0.00013 0.00000 0.00017 0.00004 0.00013 0.00000 -0.00143 0.00136 -0.00138 0.00141 0.00007 0.00007 0.00007 -0.00007 -0.00007 -0.00007 -0.00011 -0.00010 0.00003 0.00004 -0.00041 -0.00005 -0.00003 -0.00012 0.00004 0.00003 0.00009 -0.00003 -0.00011 0.00012 -0.00003 0.00002 0.00002 0.00017 0.00005 -0.00003 -0.00003 0.00021 0.00039 -0.00051 -0.00007 0.00029 -0.00022 -0.00009 0.00000 0.00009 0.00012 0.00005 -0.00017 0.00018 0.00018 -0.00027 0.00034 -0.00021 -0.00021 -0.00035 -0.00003 0.00038 0.00026 -0.00031 0.00005 -0.00025 -0.00025 -0.00018 0.00063 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00002 -0.00008 0.00009 0.00024 -0.00024 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00006 0.00001 0.00004 0.00000 -0.00008 0.00010 -0.00005 0.00012 -0.00036 0.00030 -0.00003 -0.00036 0.00030 -0.00003 -0.00007 -0.00002 -0.00003 0.00002 -0.00056 -0.00053 -0.00036 -0.00092 0.00028 0.00048 0.00017 0.00025 -0.00010 0.00046 0.00001 0.00007 0.00007 0.00032 0.00008 0.00013 0.00013 0.00035 0.00041 -0.00014 -0.00016 0.00029 -0.00012 -0.00005 0.00029 -0.00024 -0.00011 0.00051 -0.00041 0.00016 0.00014 -0.00031 0.00037 -0.00017 -0.00017 -0.00008 0.00040 -0.00032 0.00029 -0.00020 -0.00008 0.00013 0.00009 0.00005 0.00023 -0.00026 -0.00025 0.00009 -0.00002 0.00006 0.00002 -0.00140 0.00145 0.00023 -0.00019 0.00002 -0.00019 -0.00006 -0.00013 -0.00001 0.00023 0.00006 0.00017 -0.00001 -0.00151 0.00146 -0.00144 0.00154 -0.00028 0.00036 0.00004 -0.00042 0.00022 -0.00010 -0.00018 -0.00012 0.00000 0.00006 2.65083 2.68088 2.65325 2.79726 2.38049 2.64178 2.74793 2.77011 2.81933 2.60140 2.05369 2.08692 2.08691 2.08244 2.05152 2.08476 2.08476 2.07696 1.87406 2.00919 1.87805 2.16881 2.23633 1.89519 2.04698 2.34102 1.86299 2.19294 2.22726 1.93491 1.93488 1.92266 1.85369 1.90814 1.90818 1.91449 2.01438 2.35431 2.14039 1.94058 2.20222 1.92653 1.92653 1.82902 1.90206 1.93960 1.93960 -0.00002 -3.14159 0.00003 -3.14158 0.00000 3.14158 1.05195 -1.05191 -3.14158 0.00000 3.14156 3.14157 -0.00004 0.00002 -3.14159 -3.14156 0.00002 3.14159 -0.00002 -0.00002 3.14156 2.11398 -2.11489 -0.00043 -1.02758 1.02673 3.14118 -0.00003 3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000072 0.003506 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.385575e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 6 6 7 7 7 8 10 10 10 5 8 9 10 9 5 6 9 7 8 11 12 13 14 15 16 17 18 1.4031 1.4189 1.4042 1.4807 1.2596 1.3977 1.4541 1.4657 1.492 1.3764 1.0868 1.1043 1.1043 1.1018 1.0856 1.1031 1.1031 1.0989 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 9 5 5 6 1 1 4 4 4 8 5 5 5 12 12 13 1 1 6 2 2 3 2 2 2 16 16 17 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 10 6 9 9 4 7 7 8 11 11 12 13 14 13 14 14 6 15 15 3 4 4 16 17 18 17 18 18 107.3523 115.1263 107.6136 124.2472 128.1392 108.5893 117.2666 134.1441 106.7477 125.6165 127.6358 110.8531 110.8524 110.1782 106.1871 109.3382 109.3402 109.697 115.3928 134.9101 122.6185 111.1986 126.1827 110.3746 110.3769 104.7919 108.967 111.1458 111.145 -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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 8 8 5 5 10 10 9 9 9 6 6 9 9 5 5 9 9 5 5 6 6 1 1 1 4 4 4 4 4 11 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 5 8 8 9 9 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 4 7 6 15 3 4 16 17 18 1 7 1 7 8 11 8 11 2 3 2 3 12 13 14 12 13 14 1 15 1 -0.0057 -179.9987 -0.0019 -180.0 0.0802 179.916 60.2589 -60.2591 -180.0002 0.0108 180.0021 180.0067 -0.002 -0.0119 -180.003 -180.0075 0.0013 180.0864 -0.085 0.0814 179.9101 121.1386 -121.1949 -0.0271 -58.8521 58.8144 179.9823 0.0084 180.006 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,10,6,8,5,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1C3C3C3CC3C3CHHHHHHHH/rB:;;;s1s4;s4;s5;s1s6;s2s3s4;s2;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.552882 0.000000 4.274127 2.301911 0.000000 2.247800 2.334626 2.384201 0.000000 1.358956 3.649827 2.955410 1.375667 0.000000 2.247683 2.840449 3.706619 1.415372 2.230893 0.000000 2.399864 4.565592 3.086235 2.615368 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95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 H 1S|2S|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 1.13232 0.85930 0.96054 0.85802 1.20543 1.05220 1.20394 0.31618 0.15213 0.44281 1.13229 0.85940 0.94495 0.87213 0.99664 1.19340 1.26666 0.14696 0.37293 0.47183 1.13250 0.85919 0.97209 0.85885 1.29534 1.06526 1.02575 0.43162 0.23076 0.38707 1.17415 0.81397 0.74954 0.40558 0.91181 0.91569 0.87027 -0.00935 -0.12275 0.24716 1.17440 0.81391 0.77653 0.29920 0.80379 0.91596 0.82355 0.03754 -0.11016 0.18063 1.17430 0.81409 0.75089 0.50918 0.91462 0.93892 0.79932 0.04316 0.14432 0.24400 1.17411 0.81435 0.72709 0.69696 0.95483 0.87271 0.94683 0.20737 0.13713 0.22878 1.17436 0.81415 0.77060 0.45034 0.95640 0.76099 0.86704 0.10815 0.05618 0.24324 1.17453 0.81379 0.80173 0.21523 0.89676 0.83636 0.75366 0.06818 0.09515 0.17382 1.17428 0.81434 0.75145 0.65384 0.70380 0.97472 0.98624 0.06073 0.19091 0.20140 0.51099 0.20726 0.50728 0.23894 0.50728 0.23891 0.50940 0.25198 0.51422 0.22119 0.51432 0.24652 0.51431 0.24652 0.51621 0.24945 0.1711 -1.4422 0.0021 1.4523 -49.6996 -56.6711 -58.5181 -3.4313 0.0059 0.0023 5.2633 -1.7081 -3.5552 -3.4313 0.0059 0.0023 33.5502 -15.6008 -0.0058 -22.7600 -16.6040 0.0193 1.5769 3.6796 0.0017 0.0021 -1213.2545 -533.0480 -69.6079 5.2563 0.0499 4.1783 0.0047 -0.0157 -0.0057 -297.8344 -239.5148 -106.7608 -0.0307 -0.0048 4.3704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,10,6,8,5,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1C3C3C3CC3C3CHHHHHHHH/rB:;;;s1s4;s4;s5;s1s6;s2s3s4;s2;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.609997 0.000000 4.353528 2.337764 0.000000 2.274309 2.368290 2.432020 0.000000 1.403054 3.700315 2.999135 1.397716 0.000000 2.285664 2.876273 3.784469 1.454054 2.301705 0.000000 2.472366 4.633011 3.134873 2.661647 1.491977 3.782928 0.000000 1.418942 4.206361 4.691691 2.272009 2.273651 1.376362 3.672104 0.000000 3.686079 1.404228 1.259553 1.465747 2.531381 2.625857 3.264742 3.701313 0.000000 6.001171 1.480735 2.726313 3.727967 4.953748 4.356949 5.632185 5.682579 2.435206 0.000000 3.341592 2.713409 4.256983 2.266232 3.347927 1.086760 4.805045 2.214087 3.004243 4.118593 0.000000 3.215824 4.680428 2.948367 3.028439 2.149069 4.256042 1.104309 4.307134 3.313762 5.517675 5.206275 0.000000 3.216150 4.679265 2.946824 3.028235 2.149057 4.255960 1.104304 4.307337 3.313302 5.515843 5.206129 1.766045 0.000000 2.523822 5.643021 4.236537 3.499563 2.138707 4.372483 1.101812 3.912699 4.308900 6.707101 5.447668 1.799811 1.799830 0.000000 2.124373 5.152274 5.776058 3.351634 3.268845 2.276526 4.568631 1.085576 4.762892 6.632687 2.807895 5.232422 5.232735 4.619718 0.000000 6.308110 2.132343 2.708153 4.078660 5.178562 4.856216 5.686029 6.122080 2.727290 1.103138 4.724295 5.356684 5.643098 6.768936 7.101932 0.000000 6.306577 2.132372 2.707201 4.077818 5.177144 4.855435 5.684429 6.120877 2.727328 1.103139 4.724006 5.643579 5.353276 6.767020 7.100692 1.795795 0.000000 6.652646 2.056943 3.793894 4.424871 5.748127 4.750612 6.576694 6.123024 3.317349 1.098897 4.262648 6.506026 6.504076 7.626092 6.975835 1.816343 1.816334 0.000000 2.5248564 0.9323505 0.6868278 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2795 LenP2D= 10042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.42D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -496.374966174647 -496.324376855157 0.050589319490 -496.493623592261 -0.169246737104 -496.516451467599 -0.022827875339 -496.572987546061 -0.056536078461 -496.576384442959 -0.003396896898 -496.577003379207 -0.000618936248 -496.577066981573 -0.000063602366 -496.577070538621 -0.000003557048 -496.577038366637 0.000032171984 -496.577038393714 -0.000000027077 -496.577038508961 -0.000000115247 -496.577038540603 -0.000000031642 -496.577038545352 -0.000000004749 -496.577038546124 -0.000000000773 -496.577038546154 -0.000000000029 -496.577038546156 -0.000000000003 -496.577038546 17 4.950446868715e+02 -2.202710109247e+03 6.907636471977e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053884. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.73111898e-02 -5.67385991e-01 8.33314789e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.024149851 0.013859376 0.000009255 -0.012612468 -0.026166755 -0.000025412 0.006106807 0.017061931 -0.000033587 0.002267630 -0.001729533 -0.000047395 0.003272267 0.037993120 0.000012289 -0.008731302 -0.029064713 0.000017217 -0.001688212 0.009613028 -0.000003888 -0.000456917 -0.044617847 -0.000014529 0.007367401 0.009796331 0.000082061 0.016974078 0.004559637 0.000003262 0.003938410 -0.001641572 -0.000001033 0.005212326 0.004894902 0.002700164 0.005209840 0.004894898 -0.002695718 -0.005803335 -0.001758486 0.000002392 -0.001614453 -0.004350663 -0.000002981 0.003226428 0.006790150 0.003246670 0.003248504 0.006766225 -0.003231029 -0.001767152 -0.006900028 -0.000017737 0.044617847 0.011590257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.587221971569 -496.587253421190 -0.000031449620 -496.587252645456 0.000000775734 -496.587253708651 -0.000001063195 -496.587253712045 -0.000000003394 -496.587253741836 -0.000000029791 -496.587253742844 -0.000000001007 -496.587253742918 -0.000000000074 -496.587253742919 -0.000000000001 -496.587253742920 -0.000000000001 -496.587253743 10 4.943316377015e+02 -2.183808370487e+03 6.818526288204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24052674. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.838185 -18.804483 -18.755708 -10.029777 -9.979656 -9.959434 -9.948965 -9.925511 -9.917209 -9.905181 -1.025882 -1.002589 -0.925029 -0.751522 -0.719151 -0.666448 -0.632549 -0.576963 -0.534313 -0.489495 -0.477719 -0.425119 -0.420797 -0.409799 -0.405924 -0.397034 -0.373097 -0.369923 -0.359076 -0.353676 -0.347413 -0.325498 -0.304051 -0.256841 -0.252994 -0.227187 -0.211652 -0.071945 -0.028656 0.044276 0.059615 0.069582 0.090801 0.098003 0.119657 0.121730 0.136354 0.153633 0.161451 0.172601 0.186323 0.189369 0.197874 0.223567 0.225140 0.247488 0.253151 0.262013 0.268306 0.275493 0.281608 0.302154 0.310617 0.317362 0.332384 0.349685 0.360878 0.361774 0.364664 0.382972 0.404221 0.425397 0.465058 0.492009 0.500382 0.519621 0.547294 0.585138 0.640964 0.680087 0.695203 0.722374 0.738705 0.773890 0.808261 0.822192 0.848626 0.869072 0.877225 0.896138 0.952800 0.988667 1.009066 1.041848 1.059807 1.067243 1.095657 1.106165 1.129047 1.170909 1.215879 1.260945 1.337242 1.655994 1.688294 1.739020 22.297187 22.451022 22.507400 22.553742 22.612158 22.646288 22.724275 41.475564 41.515712 41.556022 29.115960 29.116167 29.117233 15.956297 15.956306 15.956518 15.958547 15.952882 15.954532 15.955579 2.487197 2.486261 2.813241 1.816900 1.639973 1.707331 1.597228 1.746664 1.647103 1.619048 1.579937 1.273700 1.626173 1.325759 1.965729 1.463690 1.377593 1.649897 1.192055 1.491158 1.450463 2.151583 2.214383 1.863987 2.130908 2.460934 1.346905 2.120188 1.781899 2.066910 1.879159 1.964349 1.200002 1.457517 1.495978 1.647990 1.211842 1.143588 1.949033 1.086933 1.122829 1.687942 1.358503 1.532875 1.160227 1.225007 1.623951 1.731853 2.311587 1.616703 1.287867 1.939273 1.484225 1.350383 1.648828 2.205375 1.788566 1.547887 1.426252 2.673506 1.411384 2.096431 1.875029 1.529983 2.448906 3.001064 2.365974 2.444563 3.269467 2.716837 2.067142 2.470303 2.710251 2.855245 2.607915 2.695825 2.742527 2.742713 2.997873 2.839010 2.896310 2.967680 2.810233 2.498853 2.692699 2.540867 2.703077 2.767583 2.696162 2.973824 3.046937 2.591471 2.847445 5.164058 5.205174 5.423951 57.409062 57.399836 57.390848 57.406085 57.397018 57.392985 57.386464 105.847419 105.847518 105.840717 4.943316377015D+02 PT409.400S 2017-06-12T01:05:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.182858 -0.257191 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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|17 H 1S|2S|18 H 1S|2S 1.13242 0.85925 0.96158 0.88709 1.18519 1.02086 1.20668 0.33695 0.18567 0.45653 1.13241 0.85928 0.95177 0.89482 0.97946 1.16803 1.26407 0.17596 0.37583 0.47920 1.13253 0.85917 0.97396 0.86276 1.28606 1.06101 1.02867 0.42813 0.23648 0.39077 1.17425 0.81403 0.74638 0.45801 0.89329 0.89630 0.86063 -0.03078 -0.12130 0.25705 1.17451 0.81394 0.77607 0.34386 0.78703 0.90157 0.80615 0.03332 -0.11158 0.18883 1.17435 0.81412 0.75239 0.51689 0.91245 0.92448 0.79196 0.03503 0.14152 0.24559 1.17415 0.81437 0.72609 0.71173 0.95233 0.85670 0.94287 0.20730 0.13513 0.22724 1.17446 0.81416 0.77152 0.47114 0.94729 0.73795 0.85774 0.09994 0.05298 0.24893 1.17460 0.81380 0.79989 0.26458 0.88494 0.82680 0.74106 0.06662 0.08696 0.17770 1.17437 0.81433 0.75156 0.66910 0.68306 0.96798 0.97813 0.06726 0.18985 0.20497 0.50770 0.21288 0.50279 0.24260 0.50279 0.24256 0.50594 0.25612 0.50996 0.22647 0.50992 0.24887 0.50991 0.24886 0.51337 0.25472 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.232221 -0.280838 -0.259536 0.052131 0.286302 -0.308784 -0.747914 -0.176118 0.163054 -0.500611 0.279418 0.254604 0.254658 0.237944 0.263568 0.241208 0.241230 0.231906 0.00000 1.12676000e-01 -5.11820532e-01 -1.90174019e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2864 -1.3009 -0.0005 1.3321 -50.0253 -55.5988 -59.1099 -2.9918 -0.0017 -0.0005 4.8860 -0.6874 -4.1986 -2.9918 -0.0017 -0.0005 37.2948 -14.0117 -0.0866 -23.9309 -16.1763 -0.0386 2.2188 4.3124 -0.0423 -0.0081 -1246.1925 -551.0945 -70.7014 8.2786 -0.1391 3.8334 -0.0340 -0.1530 -0.0175 -302.2373 -247.4216 -111.5763 0.0128 -0.0613 4.0194 0 -496.5872537 4.854E-9 1.333E-4 3.6326368,-0.5110948,-3.121542,-2.224353,-0.0012999,-0.000367 C01 [X(C7H8O3)] 0.112676 -0.5118205 -0.0001902 @ 0.000282259 -0.000004600 -0.000013118 0.000102689 0.000021847 0.000097611 0.000027002 0.000213751 0.000135655 0.000101837 -0.000018541 0.000080392 -0.000489781 0.000025163 0.000030726 0.000222238 -0.000063759 0.000032294 0.000206812 -0.000053517 -0.000000344 -0.000266277 0.000125734 -0.000011315 0.000220076 -0.000190165 -0.000356303 -0.000296864 0.000091077 0.000007517 -0.000027083 -0.000033121 -0.000000950 -0.000017489 0.000013546 0.000042672 -0.000013422 0.000008930 -0.000042792 -0.000116304 0.000004739 0.000000694 -0.000006356 -0.000040694 -0.000003568 0.000011996 0.000000631 0.000050489 -0.000000548 0.000003123 -0.000052208 0.000059214 -0.000104144 0.000002548 132.0731 AuxInfo=1/0/N:7,10,6,8,5,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1C3C3C3CC3C3CHHHHHHHH/rB:;;;s1s4;s4;s5;s1s6;s2s3s4;s2;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000080237 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:7,10,6,8,5,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1C3C3C3CC3C3CHHHHHHHH/rB:;;;s1s4;s4;s5;s1s6;s2s3s4;s2;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1429.inp" -scrdir="/scratch/" chk=000080237-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 000080237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000480 0.000131 0.003686 0.001150 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.059206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 511.0368466792 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,10,6,8,5,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1C3C3C3CC3C3CHHHHHHHH/rB:;;;s1s4;s4;s5;s1s6;s2s3s4;s2;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.609997 0.000000 4.353527 2.337764 0.000000 2.274309 2.368289 2.432020 0.000000 1.403055 3.700315 2.999134 1.397716 0.000000 2.285664 2.876272 3.784469 1.454053 2.301706 0.000000 2.472366 4.633011 3.134873 2.661648 1.491977 3.782928 0.000000 1.418943 4.206361 4.691691 2.272009 2.273652 1.376363 3.672105 0.000000 3.686079 1.404228 1.259552 1.465747 2.531381 2.625857 3.264742 3.701314 0.000000 6.001171 1.480735 2.726313 3.727966 4.953747 4.356948 5.632185 5.682579 2.435206 0.000000 3.341592 2.713408 4.256983 2.266232 3.347926 1.086759 4.805045 2.214087 3.004243 4.118593 0.000000 3.215825 4.680428 2.948367 3.028440 2.149069 4.256042 1.104309 4.307135 3.313762 5.517675 5.206275 0.000000 3.216150 4.679265 2.946824 3.028235 2.149057 4.255960 1.104304 4.307337 3.313302 5.515843 5.206129 1.766045 0.000000 2.523822 5.643020 4.236536 3.499563 2.138707 4.372483 1.101812 3.912699 4.308900 6.707100 5.447668 1.799811 1.799829 0.000000 2.124373 5.152273 5.776058 3.351634 3.268846 2.276526 4.568632 1.085575 4.762893 6.632686 2.807895 5.232423 5.232735 4.619719 0.000000 6.308110 2.132344 2.708153 4.078660 5.178562 4.856215 5.686029 6.122081 2.727290 1.103139 4.724295 5.356684 5.643098 6.768936 7.101933 0.000000 6.306577 2.132372 2.707201 4.077817 5.177143 4.855434 5.684429 6.120877 2.727327 1.103139 4.724006 5.643579 5.353276 6.767020 7.100691 1.795795 0.000000 6.652647 2.056943 3.793894 4.424871 5.748127 4.750612 6.576694 6.123025 3.317349 1.098897 4.262648 6.506027 6.504076 7.626092 6.975835 1.816343 1.816334 0.000000 C7H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,10,6,8,5,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1C3C3C3CC3C3CHHHHHHHH/rB:;;;s1s4;s4;s5;s1s6;s2s3s4;s2;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 2.5248560 0.9323506 0.6868278 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2795 LenP2D= 10042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.42D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -496.394930320989 -496.324991741831 0.069938579158 -496.501902376463 -0.176910634632 -496.517960062632 -0.016057686169 -496.582254361223 -0.064294298591 -496.586339368720 -0.004085007498 -496.587127842726 -0.000788474006 -496.587213603032 -0.000085760306 -496.587219344236 -0.000005741204 -496.587262225823 -0.000042881587 -496.587262142100 0.000000083723 -496.587262365668 -0.000000223568 -496.587262386316 -0.000000020648 -496.587262406019 -0.000000019703 -496.587262407360 -0.000000001341 -496.587262407403 -0.000000000043 -496.587262407398 0.000000000005 -496.587262407 17 4.943315672097e+02 -2.183808161974e+03 6.818524856776e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24052866. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24045994. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 1.98D+02 6.80D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 1.02D+02 2.79D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 4.70D-01 1.04D-01. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 2.03D-04 1.95D-03. 37 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 1.79D-08 2.13D-05. 6 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 4.09D-12 2.86D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 5.79D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.370 -0.348 93.027 0.006 0.000 45.216 197.436 -0.210 182.712 0.024 0.018 67.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.500S 2017-06-12T01:07:11.000+02:00 -18.83819 -18.80448 -18.75571 -10.02978 -9.97966 -9.95944 -9.94896 -9.92552 -9.91721 -9.90518 -1.02589 -1.00259 -0.92503 -0.75152 -0.71915 -0.66645 -0.63255 -0.57696 -0.53432 -0.48950 -0.47772 -0.42512 -0.42080 -0.40980 -0.40593 -0.39704 -0.37310 -0.36992 -0.35908 -0.35368 -0.34741 -0.32550 -0.30405 -0.25684 -0.25299 -0.22719 -0.21166 -0.07195 -0.02866 0.04427 0.05961 0.06958 0.09079 0.09800 0.11965 0.12172 0.13635 0.15363 0.16145 0.17260 0.18632 0.18937 0.19787 0.22356 0.22513 0.24748 0.25313 0.26201 0.26830 0.27549 0.28160 0.30215 0.31062 0.31734 0.33238 0.34967 0.36088 0.36175 0.36464 0.38298 0.40422 0.42538 0.46506 0.49200 0.50037 0.51962 0.54727 0.58514 0.64096 0.68009 0.69521 0.72237 0.73870 0.77389 0.80826 0.82219 0.84862 0.86906 0.87723 0.89614 0.95279 0.98866 1.00906 1.04185 1.05980 1.06724 1.09564 1.10615 1.12904 1.17091 1.21588 1.26094 1.33724 1.65599 1.68829 1.73902 22.29718 22.45102 22.50740 22.55374 22.61216 22.64629 22.72427 41.47556 41.51571 41.55602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.232223 -0.280817 -0.259520 0.052127 0.286263 -0.308801 -0.747884 -0.176130 0.163046 -0.500585 0.279435 0.254599 0.254653 0.237939 0.263570 0.241206 0.241228 0.231893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.232223 -0.280817 -0.259520 0.052127 0.286263 -0.029366 -0.000693 0.087440 0.163046 0.213742 0.00000 -1.29784072e-01 -5.07703308e-01 1.61177771e-04 1.11370395e+02 -3.47557600e-01 9.30273966e+01 5.60112874e-03 1.51770484e-04 4.52164574e+01 -106.4767 -13.1740 -4.7827 -4.5634 -0.0006 -0.0005 -0.0005 57.2827 75.3688 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 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|A|A|A|A|A|A -106.4374 57.1716 75.2962 121.2205 128.7626 217.6864 255.8033 257.3642 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