Gaussian 09 GINC-KIMIK2124 CBGUSER 000033198 EM64L-G09RevD.01 2-May-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 188.09329999999994 0 1 AuxInfo=1/0/N:13,11,12,10,7,8,6,14,9,5,4,3,1,2/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:26OOOO1O1CCCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s6;s2s4;s9;s3;s10;s11;s3s5s12;s6;s7;s7;s8;s8;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21782.inp" -scrdir="/scratch/" chk=000033198.chk nprocshared=8 mem=31GB #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 000033198 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 6 7 8 9 11 14 9 14 7 8 15 16 17 18 19 10 12 20 13 21 22 14 23 24 25 26 1.4296 1.4334 1.4314 1.3604 1.4315 1.3603 1.2208 1.2207 1.4964 1.49 1.0808 1.0823 1.0822 1.0969 1.0961 1.4796 1.3379 1.0848 1.49 1.096 1.096 1.4797 1.0847 1.0938 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 11 1 1 7 7 8 1 1 6 6 16 2 2 2 6 6 18 2 2 4 9 9 12 3 3 3 13 13 21 10 10 14 11 11 11 24 24 25 3 3 5 2 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 9 14 8 15 8 15 15 16 17 16 17 17 6 18 19 18 19 19 4 10 10 12 20 20 13 21 22 21 22 22 14 23 23 24 25 26 25 26 26 5 12 12 115.4488 115.4244 114.2842 119.0305 120.8857 118.5811 114.1494 117.4279 117.4592 118.163 119.099 114.8129 109.5197 108.9729 109.446 110.8067 109.3991 108.6743 126.9516 107.6195 125.4289 119.3645 118.2125 122.423 109.5126 109.2241 109.2324 109.9311 109.9256 108.9961 119.3462 122.419 118.2348 111.2399 110.8852 110.8869 108.5418 108.5383 106.5925 126.9594 107.6155 125.425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 D42 D43 D44 9 9 9 8 8 14 14 14 11 11 8 8 15 15 1 1 1 7 7 7 15 15 15 2 2 4 4 9 9 20 20 3 3 3 21 21 21 22 22 22 10 10 23 23 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 9 9 11 11 11 14 14 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 6 18 19 4 10 13 21 22 5 12 16 17 16 17 2 18 19 2 18 19 2 18 19 12 20 12 20 14 23 14 23 24 25 26 24 25 26 24 25 26 3 5 3 5 179.9975 -58.643 60.0716 -0.0067 179.9314 179.9963 -59.5668 59.561 -0.0001 179.9565 -152.1803 -4.7496 -1.8681 145.5626 126.3426 6.096 -113.7028 59.6656 -60.581 179.6203 -91.8686 147.8848 28.086 -179.8873 0.0824 0.0519 -179.9784 179.9694 -0.0179 0.001 -179.9863 179.9962 -59.1086 59.1043 59.9909 -179.1139 -60.901 -59.9917 60.9035 179.1164 -179.9116 0.0459 0.0763 -179.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 4906 LenP2D= 16153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.34D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00898 0.01034 0.01036 0.01223 0.01273 0.02001 0.02016 0.02216 0.02244 0.02375 0.02890 0.03071 0.04274 0.05381 0.05601 0.05707 0.05791 0.05871 0.05892 0.06032 0.06388 0.11072 0.11333 0.11816 0.13580 0.13685 0.14217 0.15939 0.15986 0.16000 0.16000 0.16052 0.16102 0.16197 0.19182 0.21548 0.22011 0.22045 0.22372 0.24026 0.24661 0.25004 0.25082 0.25165 0.25666 0.28312 0.30927 0.32304 0.33816 0.34050 0.34127 0.34130 0.34164 0.34210 0.34371 0.34457 0.34608 0.34985 0.35427 0.35602 0.35710 0.35790 0.36177 0.38123 0.40201 0.41001 0.52360 0.52865 0.58516 0.91592 0.95031 RFO step: Lambda=-1.14949562D-07. 1 2 3 0.00155542 0.00000120 0.00000000 0.00000098 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D40 D41 D42 D43 D44 2.85623 2.85899 2.82077 2.64903 2.82900 2.63705 2.37093 2.37441 2.82750 2.85387 2.07289 2.07125 2.07319 2.08720 2.08768 2.80303 2.57198 2.06942 2.88056 2.08850 2.08847 2.80789 2.06970 2.08842 2.08467 2.08474 2.01493 2.02396 1.98256 1.99229 2.11241 2.07166 2.02364 2.00402 2.00204 2.08272 2.08050 2.02555 1.85396 1.90985 1.90203 1.94731 1.95767 1.89212 2.15141 1.91630 2.21547 2.11225 2.05935 2.11159 1.86409 1.88645 1.88669 1.96850 1.96832 1.88655 2.11240 2.11355 2.05723 1.91455 1.93667 1.93696 1.89095 1.89096 1.89253 2.15961 1.91680 2.20678 3.01652 -1.16223 0.90401 0.00608 -3.13561 3.13745 -1.02312 1.01491 -0.00057 3.14061 -2.70891 -0.03797 0.00867 2.67961 2.84029 0.76024 -1.36655 1.64457 -0.43548 -2.56228 -1.08405 3.11908 0.99229 3.13563 -0.00608 -0.00607 3.13542 3.14110 -0.00037 -0.00038 3.14134 3.14074 -1.05369 1.05180 1.07087 -3.12356 -1.01807 -1.07238 1.01637 3.12186 3.14074 -0.00129 -0.00098 3.14018 -0.00009 0.00004 -0.00010 0.00004 -0.00005 0.00005 -0.00001 -0.00001 0.00004 0.00007 0.00003 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -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 -0.00009 0.00012 -0.00010 0.00003 -0.00003 0.00006 0.00004 0.00004 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00006 0.00014 0.00002 -0.00017 0.00002 -0.00005 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00007 0.00006 -0.00010 -0.00001 -0.00004 0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00005 0.00001 0.00002 -0.00049 -0.00042 -0.00038 -0.00006 -0.00010 -0.00012 -0.00011 -0.00012 -0.00019 0.00014 -0.00004 0.00005 -0.00010 -0.00001 0.00151 0.00147 0.00151 0.00140 0.00135 0.00139 0.00142 0.00137 0.00142 -0.00003 0.00001 -0.00007 -0.00003 0.00002 -0.00003 -0.00002 -0.00007 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00024 0.00011 -0.00019 0.00015 -0.00044 0.00016 -0.00036 0.00007 -0.00022 0.00010 0.00001 0.00000 0.00006 0.00026 0.00008 0.00002 -0.00002 0.00005 0.00004 -0.00001 0.00002 0.00003 0.00005 0.00003 0.00003 -0.00001 0.00003 0.00001 0.00003 0.00003 0.00021 0.00006 0.00039 0.00010 0.00020 -0.00006 -0.00036 -0.00029 -0.00013 0.00024 0.00004 0.00007 0.00013 -0.00003 0.00003 0.00003 0.00000 -0.00015 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00005 0.00013 -0.00008 -0.00005 -0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00006 0.00008 -0.00058 -0.00049 -0.00067 0.00069 0.00051 -0.00073 -0.00079 -0.00074 0.00028 0.00008 -0.00009 0.00074 -0.00077 0.00007 -0.00008 -0.00014 0.00003 -0.00048 -0.00054 -0.00037 0.00011 0.00005 0.00023 0.00007 0.00000 -0.00012 -0.00019 -0.00002 0.00009 0.00006 0.00017 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00012 0.00006 0.00006 0.00004 0.00002 -0.00018 -0.00008 -0.00029 -0.00052 0.00028 -0.00046 0.00009 -0.00025 0.00016 0.00004 0.00004 0.00001 0.00024 0.00009 0.00001 -0.00002 0.00004 0.00004 -0.00010 0.00003 0.00003 0.00007 0.00003 0.00003 -0.00010 0.00002 0.00001 0.00001 0.00001 0.00019 0.00003 0.00038 0.00016 0.00034 -0.00004 -0.00053 -0.00027 -0.00018 0.00023 0.00007 0.00009 0.00008 0.00000 0.00010 0.00009 -0.00010 -0.00016 -0.00004 0.00003 0.00002 0.00003 0.00004 -0.00007 0.00000 0.00006 0.00015 -0.00008 -0.00006 -0.00006 0.00005 -0.00007 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00003 0.00001 -0.00006 -0.00005 0.00011 -0.00107 -0.00091 -0.00105 0.00063 0.00041 -0.00084 -0.00091 -0.00086 0.00009 0.00022 -0.00013 0.00079 -0.00087 0.00005 0.00143 0.00133 0.00155 0.00091 0.00081 0.00103 0.00153 0.00143 0.00164 0.00004 0.00001 -0.00018 -0.00022 0.00000 0.00006 0.00004 0.00010 -0.00009 -0.00010 -0.00011 -0.00012 -0.00013 -0.00013 0.00006 0.00005 0.00005 -0.00021 -0.00008 -0.00027 -0.00013 2.85571 2.85927 2.82031 2.64913 2.82875 2.63721 2.37098 2.37444 2.82751 2.85411 2.07298 2.07125 2.07316 2.08725 2.08773 2.80292 2.57201 2.06945 2.88063 2.08853 2.08850 2.80779 2.06972 2.08842 2.08468 2.08475 2.01512 2.02400 1.98293 1.99245 2.11275 2.07162 2.02311 2.00375 2.00187 2.08295 2.08056 2.02564 1.85405 1.90985 1.90213 1.94740 1.95757 1.89196 2.15137 1.91633 2.21549 2.11228 2.05940 2.11151 1.86410 1.88651 1.88684 1.96842 1.96827 1.88650 2.11245 2.11348 2.05726 1.91452 1.93664 1.93696 1.89098 1.89098 1.89254 2.15955 1.91675 2.20688 3.01545 -1.16315 0.90296 0.00671 -3.13519 3.13661 -1.02403 1.01405 -0.00048 3.14082 -2.70904 -0.03718 0.00780 2.67967 2.84173 0.76157 -1.36501 1.64548 -0.43467 -2.56125 -1.08252 3.12051 0.99393 3.13567 -0.00607 -0.00625 3.13520 3.14110 -0.00031 -0.00034 3.14144 3.14065 -1.05379 1.05169 1.07075 -3.12369 -1.01821 -1.07232 1.01643 3.12191 3.14052 -0.00137 -0.00124 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.006606 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.882420e-07 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 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 6 7 8 9 11 14 9 14 7 8 15 16 17 18 19 10 12 20 13 21 22 14 23 24 25 26 1.5115 1.5129 1.4927 1.4018 1.497 1.3955 1.2546 1.2565 1.4962 1.5102 1.0969 1.0961 1.0971 1.1045 1.1048 1.4833 1.361 1.0951 1.5243 1.1052 1.1052 1.4859 1.0952 1.1051 1.1032 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 11 1 1 7 7 8 1 1 6 6 16 2 2 2 6 6 18 2 2 4 9 9 12 3 3 3 13 13 21 10 10 14 11 11 11 24 24 25 3 3 5 2 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 9 14 8 15 8 15 15 16 17 16 17 17 6 18 19 18 19 19 4 10 10 12 20 20 13 21 22 21 22 22 14 23 23 24 25 26 25 26 26 5 12 12 115.4472 115.9645 113.5921 114.1497 121.0322 118.6973 115.9461 114.8218 114.7087 119.3311 119.2036 116.0556 106.2243 109.4262 108.9785 111.5724 112.1663 108.4106 123.2668 109.796 126.9372 121.0229 117.9922 120.9849 106.8048 108.0858 108.0994 112.7868 112.7766 108.0915 121.0317 121.0977 117.8705 109.6956 110.9631 110.9796 108.3435 108.3438 108.4338 123.7367 109.8243 126.439 -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|-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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 9 9 9 8 8 14 14 14 11 11 8 8 15 15 1 1 1 7 7 7 15 15 15 2 2 4 4 9 9 20 20 3 3 3 21 21 21 22 22 22 10 10 23 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 8 8 8 9 9 11 11 11 14 14 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 6 18 19 4 10 13 21 22 5 12 16 17 16 17 2 18 19 2 18 19 2 18 19 12 20 12 20 14 23 14 23 24 25 26 24 25 26 24 25 26 3 5 3 172.834 -66.5912 51.796 0.3484 -179.6572 179.7626 -58.6204 58.1502 -0.0324 179.9435 -155.2094 -2.1755 0.4968 153.5306 162.7368 43.5587 -78.2977 94.2268 -24.9513 -146.8077 -62.1117 178.7103 56.8538 179.6581 -0.3481 -0.3477 179.6461 179.9719 -0.021 -0.0217 179.9855 179.9512 -60.3719 60.2637 61.3563 -178.9667 -58.3312 -61.443 58.2339 178.8694 179.9509 -0.074 -0.056 -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|-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 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:13,11,12,10,7,8,6,14,9,5,4,3,1,2/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:26OOOO1O1CCCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s6;s2s4;s9;s3;s10;s11;s3s5s12;s6;s7;s7;s8;s8;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.483679 0.000000 9.196446 5.816679 0.000000 5.043764 2.310356 4.957288 0.000000 8.206698 4.956547 2.310313 5.097407 0.000000 1.429589 2.386251 8.199535 4.194517 7.169464 0.000000 1.433395 3.034330 8.550222 5.043861 7.276975 1.496398 0.000000 2.452710 1.431403 7.066729 2.727812 6.373053 1.489978 2.597744 0.000000 4.636867 1.360379 4.720385 1.220818 4.326009 3.640122 4.319726 2.360726 0.000000 5.708334 2.293146 3.543013 2.402914 2.848121 4.663499 5.072977 3.630061 1.479637 0.000000 10.432332 7.066414 1.431527 6.373801 2.727420 9.426220 9.679973 8.374800 6.058981 4.773361 0.000000 6.936565 3.543183 2.293091 2.848570 2.402815 5.929428 6.369523 4.773721 2.433299 1.337946 3.629975 0.000000 11.564819 8.199634 2.386281 7.170667 4.194185 10.584001 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13261 0.85903 0.97350 0.93628 1.16990 1.05882 1.13783 0.36269 0.28694 0.33326 1.13233 0.85927 0.95129 0.87846 0.99743 1.20123 1.25330 0.12881 0.38370 0.44934 1.13233 0.85928 0.95125 0.87945 1.00226 1.20161 1.24849 0.12532 0.37760 0.45389 1.13248 0.85920 0.97603 0.83801 1.30765 1.07002 1.02208 0.44486 0.20020 0.36606 1.13248 0.85920 0.97558 0.83714 1.30885 1.06990 1.02215 0.44626 0.20132 0.36643 1.17426 0.81409 0.76472 0.48596 0.82977 0.89799 0.89381 0.06829 0.03996 0.09531 1.17429 0.81425 0.76690 0.58442 0.87386 0.83498 0.92946 0.14197 0.08067 0.15516 1.17430 0.81414 0.75219 0.59818 0.74766 0.89735 0.99790 0.01225 0.09361 0.23696 1.17450 0.81401 0.80690 0.18180 0.86877 0.87887 0.75434 0.04763 0.06354 0.15177 1.17440 0.81396 0.76442 0.53708 0.92136 0.95443 0.74006 0.03109 0.15216 0.21512 1.17430 0.81423 0.74967 0.56828 0.74745 0.90018 0.98530 0.01117 0.09294 0.19667 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AuxInfo=1/0/N:13,11,12,10,7,8,6,14,9,5,4,3,1,2/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:26OOOO1O1CCCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s6;s2s4;s9;s3;s10;s11;s3s5s12;s6;s7;s7;s8;s8;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765132 0.000000 9.725488 5.979754 0.000000 5.221086 2.338525 5.115394 0.000000 8.790223 5.109327 2.339583 5.239946 0.000000 1.511452 2.401771 8.373338 4.216468 7.341636 0.000000 1.512914 3.354295 9.191986 5.222611 8.013687 1.496249 0.000000 2.528300 1.492686 7.267909 2.747711 6.580251 1.510204 2.617108 0.000000 4.948142 1.401808 4.828823 1.254643 4.419831 3.698968 4.661747 2.447723 0.000000 6.123735 2.360856 3.636634 2.451736 2.937922 4.745515 5.589242 3.742531 1.483298 0.000000 11.039964 7.277720 1.497044 6.592535 2.765152 9.648197 10.412688 8.631296 6.220046 4.917416 0.000000 7.371726 3.640014 2.358290 2.943265 2.450387 6.037099 6.897801 4.910117 2.476589 1.361031 3.749030 0.000000 12.139055 8.401892 2.425738 7.368152 4.253996 10.796154 11.607397 9.664541 7.217786 6.062363 1.524326 4.768294 0.000000 8.595296 4.833426 1.395467 4.427616 1.256482 7.197076 7.975041 6.215777 3.851538 2.478967 2.453104 1.485871 3.723009 0.000000 2.200986 2.738457 8.478070 4.666808 7.309535 1.096925 2.240140 2.221161 4.030739 4.900781 9.691572 6.202104 10.885609 7.262934 0.000000 2.209638 4.104723 9.815568 6.161955 8.424798 2.246509 1.096057 3.569100 5.474036 6.234182 10.954963 7.577539 12.223526 8.534196 2.559905 0.000000 2.209095 3.472309 9.025506 5.115470 7.941492 2.245926 1.097083 2.830453 4.621515 5.536232 10.248786 6.776446 11.405152 7.856447 3.168155 1.860451 0.000000 2.695948 2.131831 7.490185 2.807689 6.966159 2.174217 2.744864 1.104500 2.775396 4.115740 8.881582 5.172242 9.844768 6.519263 3.129791 3.817760 2.552059 0.000000 2.966677 2.126307 7.371195 2.607085 6.919771 2.181780 3.488141 1.104754 2.661114 4.041334 8.778282 5.059105 9.713609 6.431154 2.590277 4.402000 3.814011 1.791965 0.000000 6.124551 2.496977 4.060128 3.383702 2.667625 4.675582 5.392094 3.988803 2.219047 1.095090 5.120604 2.141549 6.434221 2.711480 4.705162 5.866483 5.404793 4.470518 4.454892 0.000000 11.142178 7.420583 2.118924 6.935974 2.705639 9.762590 10.382922 8.811946 6.459928 5.102986 1.105187 4.066405 2.202263 2.704253 9.853977 10.877431 10.146931 9.001241 9.090323 5.166424 0.000000 11.166368 7.416003 2.119089 6.938097 2.699064 9.721878 10.545118 8.806690 6.458598 5.100303 1.105171 4.065258 2.202125 2.701054 9.640481 11.015577 10.487492 9.184633 8.922929 5.161632 1.789254 0.000000 7.635280 4.066602 2.495030 2.677483 3.383346 6.408143 7.328500 5.114667 2.711744 2.142847 3.991613 1.095237 4.690690 2.220108 6.656074 8.113721 7.163790 5.259428 5.102470 3.118394 4.449903 4.451247 0.000000 13.116488 9.362356 3.397900 8.435322 4.895726 11.748597 12.530167 10.665773 8.225810 7.005853 2.163425 5.755880 1.105142 4.583759 11.804255 13.100136 12.330610 10.864654 10.742891 7.276181 2.551320 2.551714 5.760017 0.000000 12.160522 8.459960 2.680736 7.269174 4.674829 10.827064 11.754871 9.656155 7.227429 6.176974 2.178016 4.860461 1.103160 4.001852 10.872169 12.404956 11.619402 9.887817 9.580126 6.645490 3.115600 2.549906 4.639988 1.790437 0.000000 12.137700 8.463426 2.680093 7.266213 4.678790 10.863115 11.609073 9.660275 7.227922 6.178697 2.178250 4.860804 1.103195 4.003761 11.061533 12.282053 11.312364 9.716889 9.735505 6.648970 2.550931 3.115668 4.637748 1.790468 1.789875 0.000000 2.7214574 0.1728985 0.1645908 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 4811 LenP2D= 15775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.62D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.023388404658 -725.104321881303 -0.080933476645 -725.170407586317 -0.066085705015 -724.788182675372 0.382224910945 -725.277266773930 -0.489084098557 -725.306885497725 -0.029618723796 -725.308172900318 -0.001287402592 -725.308227797476 -0.000054897158 -725.308244134093 -0.000016336617 -725.308248784869 -0.000004650777 -725.308260841028 -0.000012056158 -725.308260742236 0.000000098792 -725.308260972715 -0.000000230479 -725.308261007318 -0.000000034603 -725.308261017193 -0.000000009875 -725.308261017797 -0.000000000604 -725.308261017829 -0.000000000032 -725.308261017837 -0.000000000007 -725.308261018 18 7.233039909213e+02 -3.374858996904e+03 1.088379484066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85469839e-01 -4.12780846e-01 -3.45114916e-01 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.053865914 0.025495275 0.024887285 -0.003538513 -0.020530684 -0.005635302 0.003720304 0.019469851 0.003377164 -0.007533718 0.049205372 0.007465799 0.006396895 -0.050049155 -0.007779444 0.026649992 -0.006697881 -0.015545290 0.021518955 -0.021588126 -0.005709452 -0.015230212 0.015782335 0.000574809 0.029706410 -0.040621811 -0.005054022 -0.014281260 0.002465045 -0.000267005 0.020749473 -0.020127765 -0.001973820 0.013542082 -0.002378446 0.000363226 0.007199160 0.018222760 0.003480416 -0.026883534 0.042096250 0.005202592 -0.010190689 -0.001773868 -0.009230997 -0.006910515 -0.007607798 -0.003060580 0.005706681 0.000312999 0.008823097 -0.002862819 0.003500623 0.004228857 0.001806481 0.007379995 -0.002306776 0.000289264 -0.006316637 -0.001046747 -0.001994182 -0.007823733 0.002134050 -0.001587319 -0.006711302 -0.004714921 -0.000090127 0.006353889 0.001036833 0.005023810 -0.003729389 -0.000297539 0.001696441 0.003778830 -0.005166208 0.000962853 0.001893372 0.006213976 0.053865914 0.016093929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.331223228845 -725.331317266879 -0.000094038033 -725.331315923153 0.000001343725 -725.331318017745 -0.000002094592 -725.331290008948 0.000028008797 -725.331289080542 0.000000928406 -725.331290193758 -0.000001113215 -725.331290190795 0.000000002962 -725.331290205085 -0.000000014290 -725.331290206653 -0.000000001569 -725.331290206718 -0.000000000065 -725.331290206725 -0.000000000007 -725.331290206725 0.000000000000 -725.331290207 13 7.220861743517e+02 -3.327276376326e+03 1.065483485523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -18.824682 -18.818188 -18.787549 -18.776285 -18.771540 -10.046008 -10.041882 -9.973117 -9.972709 -9.965844 -9.961347 -9.948526 -9.948023 -9.902680 -1.023203 -1.017505 -0.975166 -0.945781 -0.940429 -0.759481 -0.717857 -0.703175 -0.638076 -0.614306 -0.582658 -0.551861 -0.529880 -0.500475 -0.491599 -0.471535 -0.448249 -0.445303 -0.433259 -0.425233 -0.417967 -0.407893 -0.389871 -0.374108 -0.372825 -0.363714 -0.356698 -0.355394 -0.346206 -0.329701 -0.324862 -0.312751 -0.289196 -0.272734 -0.270969 -0.267506 -0.246904 -0.240328 -0.228134 -0.131725 -0.033605 -0.002892 0.022269 0.026467 0.046919 0.080571 0.085600 0.088248 0.097235 0.098434 0.104569 0.114008 0.125668 0.146160 0.147576 0.155733 0.155963 0.169465 0.180696 0.181386 0.183550 0.192900 0.210313 0.226067 0.232820 0.244314 0.247841 0.262593 0.263545 0.268346 0.269326 0.284307 0.288585 0.290363 0.294420 0.309053 0.314047 0.324302 0.327413 0.341776 0.351755 0.359243 0.380419 0.387872 0.393347 0.405541 0.412407 0.428419 0.455105 0.457026 0.474794 0.479878 0.490467 0.526760 0.556748 0.594581 0.632833 0.676653 0.694971 0.715994 0.722326 0.751143 0.757754 0.767913 0.788367 0.806449 0.810386 0.820098 0.828222 0.847571 0.854636 0.870487 0.897981 0.926374 0.928768 0.954495 0.966996 1.003038 1.029793 1.056537 1.069936 1.070976 1.077078 1.099970 1.139418 1.142360 1.204594 1.250892 1.289184 1.303001 1.371069 1.586902 1.634868 1.639306 1.730322 1.735338 22.270916 22.391807 22.421671 22.483120 22.526211 22.537191 22.595359 22.610466 22.691494 41.459435 41.485019 41.500141 41.528425 41.538535 29.115640 29.115593 29.118720 29.117117 29.117226 15.957082 15.957162 15.958223 15.956801 15.959664 15.957589 15.953028 15.955115 15.956538 2.481461 2.486636 2.314892 2.814782 2.811607 1.663204 1.616874 1.689291 1.770582 1.829131 1.666314 1.549340 1.681386 1.821300 1.235876 1.174893 1.535253 1.161116 1.723022 1.916203 1.678353 2.207017 1.327304 1.464762 1.485718 1.531690 1.287826 1.454257 1.999230 1.206630 2.139216 2.086646 1.875534 2.111852 1.617971 2.249069 2.405366 2.470619 2.305365 1.913381 2.337839 2.431991 2.042127 1.961328 2.269970 1.241121 1.468525 1.517765 1.223245 1.571375 1.365090 1.433861 1.538695 1.663513 1.733607 1.138122 1.784890 1.783050 1.475614 1.169529 1.685116 2.019452 1.074050 1.773293 1.127250 1.341033 1.205210 1.532800 1.445576 1.532326 1.739194 1.454178 1.247114 1.490284 1.120098 1.653034 2.420652 1.375582 1.990232 1.736776 1.740190 1.665620 1.468445 2.368473 2.041993 2.655731 2.655414 2.165955 1.959431 2.331614 1.560175 2.397264 2.040639 2.767561 3.142576 1.900918 2.166233 2.690131 2.729246 2.428283 2.649854 2.529281 2.679455 2.516298 2.796778 2.768623 2.727780 2.781888 2.738839 2.784286 3.002958 2.809534 2.893944 2.954118 2.917816 2.941180 2.873000 2.760913 2.715126 2.455801 2.622394 2.648230 2.573968 2.856515 2.778056 2.861812 2.686185 2.678104 2.841763 2.898480 2.846731 5.058694 4.992364 5.098517 5.360059 5.388783 57.409791 57.413567 57.406636 57.404517 57.386146 57.392939 57.376799 57.381963 57.394606 105.849722 105.850561 105.849384 105.841487 105.840213 7.220861743517D+02 PT1299.200S Tue May 2 21:19:03 2017 Mulliken charges: 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 O O O O O C C C C C C C C C H H H H H H H H H H H H -0.250850 -0.235176 -0.231474 -0.216574 -0.219320 -0.064170 -0.355964 -0.324530 0.257884 -0.304061 -0.240196 -0.298096 -0.682142 0.249434 0.247900 0.224059 0.228669 0.253372 0.240032 0.292125 0.227993 0.227931 0.293486 0.218026 0.230774 0.230869 0.00000 -10.04601 -10.04188 -9.97312 -9.97271 -9.96584 -9.96135 -9.94853 -9.94802 -9.90268 -1.02320 -1.01751 -0.97517 -0.94578 -0.94043 -0.75948 -0.71786 -0.70318 -0.63808 -0.61431 -0.58266 -0.55186 -0.52988 -0.50048 -0.49160 -0.47153 -0.44825 -0.44530 -0.43326 -0.42523 -0.41797 -0.40789 -0.38987 -0.37411 -0.37283 -0.36371 -0.35670 -0.35539 -0.34621 -0.32970 -0.32486 -0.31275 -0.28920 -0.27273 -0.27097 -0.26751 -0.24690 -0.24033 -0.22813 -0.13172 -0.03361 -0.00289 0.02227 0.02647 0.04692 0.08057 0.08560 0.08825 0.09724 0.09843 0.10457 0.11401 0.12567 0.14616 0.14758 0.15573 0.15596 0.16947 0.18070 0.18139 0.18355 0.19290 0.21031 0.22607 0.23282 0.24431 0.24784 0.26259 0.26354 0.26835 0.26933 0.28431 0.28858 0.29036 0.29442 0.30905 0.31405 0.32430 0.32741 0.34178 0.35175 0.35924 0.38042 0.38787 0.39335 0.40554 0.41241 0.42842 0.45511 0.45703 0.47479 0.47988 0.49047 0.52676 0.55675 0.59458 0.63283 0.67665 0.69497 0.71599 0.72233 0.75114 0.75775 0.76791 0.78837 0.80645 0.81039 0.82010 0.82822 0.84757 0.85464 0.87049 0.89798 0.92637 0.92877 0.95450 0.96700 1.00304 1.02979 1.05654 1.06994 1.07098 1.07708 1.09997 1.13942 1.14236 1.20459 1.25089 1.28918 1.30300 1.37107 1.58690 1.63487 1.63931 1.73032 1.73534 22.27092 22.39181 22.42167 22.48312 22.52621 22.53719 22.59536 22.61047 22.69149 41.45944 41.48502 41.50014 41.52842 41.53853 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82468 -18.81819 -18.78755 -18.77628 -18.77154 -10.04601 -10.04188 -9.97312 -9.97271 -9.96584 -9.96135 -9.94853 -9.94802 -9.90268 -1.02320 -1.01751 -0.97517 -0.94578 -0.94043 -0.75948 -0.71786 -0.70318 -0.63808 -0.61431 -0.58266 -0.55186 -0.52988 -0.50048 -0.49160 -0.47153 -0.44825 -0.44530 -0.43326 -0.42523 -0.41797 -0.40789 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13278 0.85891 0.98132 0.96424 1.00614 1.08375 1.20585 0.31844 0.35058 0.39191 1.13243 0.85923 0.95378 0.90281 0.97131 1.18642 1.24787 0.16424 0.39033 0.46201 1.13243 0.85923 0.95434 0.90235 0.97857 1.18671 1.24037 0.15782 0.39231 0.46302 1.13255 0.85914 0.97882 0.85482 1.30673 1.04616 1.01787 0.45282 0.21623 0.37060 1.13255 0.85915 0.97809 0.85471 1.30917 1.04461 1.01741 0.45704 0.21792 0.37280 1.17441 0.81406 0.76477 0.51893 0.75025 0.86998 0.94716 0.01395 0.05440 0.12804 1.17442 0.81424 0.76760 0.59934 0.83320 0.82442 0.93446 0.12738 0.11744 0.15205 1.17442 0.81412 0.75359 0.62567 0.71166 0.89693 0.98220 0.02013 0.11022 0.21488 1.17462 0.81401 0.80804 0.22035 0.85519 0.85424 0.74352 0.05012 0.05581 0.16024 1.17443 0.81401 0.76394 0.54174 0.90672 0.94824 0.74189 0.02409 0.14063 0.21477 1.17444 0.81421 0.75129 0.60333 0.70719 0.89010 0.97633 0.02369 0.09736 0.19451 1.17445 0.81400 0.76546 0.54215 0.90885 0.94888 0.73384 0.02487 0.13998 0.21138 1.17421 0.81437 0.72602 0.68332 0.88979 0.89698 0.93548 0.15790 0.16548 0.22645 1.17461 0.81402 0.80707 0.21915 0.85652 0.85478 0.74336 0.05036 0.05769 0.16606 0.51516 0.23547 0.51310 0.25774 0.51284 0.26429 0.50924 0.25113 0.50879 0.23863 0.50436 0.20946 0.51232 0.25468 0.51229 0.25451 0.50445 0.20944 0.50692 0.27892 0.50845 0.25887 0.50844 0.25891 Mulliken charges: 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 O O O O O C C C C C C C C C H H H H H H H H H H H H -0.293916 -0.270434 -0.267153 -0.235742 -0.243457 -0.035937 -0.344546 -0.303838 0.263868 -0.270475 -0.232461 -0.263866 -0.669995 0.256377 0.249361 0.229164 0.222868 0.239634 0.252575 0.286174 0.233000 0.233204 0.286112 0.214160 0.232674 0.232650 0.00000 9.83182419e-01 -5.35071951e-01 7.74835289e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4990 -1.3600 0.1969 2.8519 -72.9712 -89.1632 -78.7722 10.9561 -0.1827 -2.7193 7.3310 -8.8610 1.5300 10.9561 -0.1827 -2.7193 234.8100 -1.8447 5.5073 -29.1790 -45.3254 15.0599 -15.4414 0.2034 1.2388 -0.2991 -7463.3128 -508.1594 -134.2905 186.1010 -102.4093 31.1463 -30.0939 -36.9424 -17.2156 -1263.5222 -1194.7893 -99.2413 -30.2608 1.0116 -7.0955 0 -725.3312902 2.837E-9 4.597E-5 5.4504383,-6.5879666,1.1375282,8.1455986,-0.1358392,-2.0217638 C01 [X(C9H12O5)] 0.9831824 -0.535072 0.0774835 @ 0.000057638 0.000011437 -0.000076874 -0.000116882 0.000049550 0.000049690 0.000080173 -0.000002783 0.000025864 0.000000353 -0.000014034 0.000021805 0.000007075 0.000005629 0.000005507 -0.000196342 0.000070577 0.000096402 0.000057748 -0.000120273 0.000037741 0.000160215 -0.000077001 -0.000062424 0.000034522 0.000039921 -0.000056346 -0.000016015 0.000005945 0.000008975 -0.000067595 0.000030664 -0.000014644 0.000016291 0.000002577 -0.000002794 0.000006082 -0.000008908 -0.000003002 -0.000041423 -0.000044776 -0.000029203 0.000022057 -0.000007435 -0.000024592 -0.000022876 0.000003232 -0.000005620 -0.000003965 0.000019107 0.000000922 -0.000003338 0.000012319 0.000014406 0.000003926 0.000021883 0.000004082 0.000004315 -0.000014555 0.000001356 0.000008777 -0.000005636 0.000010469 0.000008238 -0.000011681 -0.000007139 -0.000004162 0.000011952 0.000006525 0.000004323 -0.000004533 -0.000001912 0.000000501 0.000013810 -0.000006917 0.000000363 0.000013012 0.000007725 188.09329999999994 AuxInfo=1/0/N:13,11,12,10,7,8,6,14,9,5,4,3,1,2/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:26OOOO1O1CCCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s6;s2s4;s9;s3;s10;s11;s3s5s12;s6;s7;s7;s8;s8;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033198 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:13,11,12,10,7,8,6,14,9,5,4,3,1,2/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:26OOOO1O1CCCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s6;s2s4;s9;s3;s10;s11;s3s5s12;s6;s7;s7;s8;s8;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23012.inp" -scrdir="/scratch/" chk=000033198-Freq.chk nprocshared=8 mem=31GB #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 000033198 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000163 0.000048 0.064390 0.021361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.816281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.3754086981 164 384 164 53 53 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 26 26 26 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 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:13,11,12,10,7,8,6,14,9,5,4,3,1,2/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:26OOOO1O1CCCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s6;s2s4;s9;s3;s10;s11;s3s5s12;s6;s7;s7;s8;s8;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765132 0.000000 9.725488 5.979755 0.000000 5.221086 2.338526 5.115394 0.000000 8.790223 5.109327 2.339583 5.239946 0.000000 1.511452 2.401771 8.373339 4.216469 7.341636 0.000000 1.512914 3.354295 9.191986 5.222611 8.013686 1.496248 0.000000 2.528300 1.492687 7.267910 2.747711 6.580251 1.510205 2.617107 0.000000 4.948142 1.401808 4.828824 1.254644 4.419830 3.698968 4.661746 2.447723 0.000000 6.123734 2.360856 3.636634 2.451736 2.937921 4.745515 5.589242 3.742531 1.483298 0.000000 11.039964 7.277720 1.497044 6.592534 2.765152 9.648197 10.412688 8.631296 6.220047 4.917416 0.000000 7.371726 3.640014 2.358290 2.943265 2.450387 6.037100 6.897800 4.910117 2.476590 1.361031 3.749030 0.000000 12.139055 8.401893 2.425738 7.368152 4.253996 10.796155 11.607397 9.664541 7.217787 6.062363 1.524326 4.768294 0.000000 8.595296 4.833426 1.395467 4.427615 1.256482 7.197076 7.975041 6.215777 3.851538 2.478967 2.453104 1.485871 3.723009 0.000000 2.200986 2.738457 8.478070 4.666809 7.309535 1.096925 2.240139 2.221161 4.030739 4.900782 9.691572 6.202105 10.885609 7.262934 0.000000 2.209638 4.104723 9.815569 6.161956 8.424798 2.246509 1.096057 3.569100 5.474036 6.234182 10.954964 7.577539 12.223527 8.534196 2.559905 0.000000 2.209095 3.472310 9.025507 5.115471 7.941493 2.245927 1.097083 2.830454 4.621515 5.536233 10.248786 6.776447 11.405153 7.856447 3.168156 1.860452 0.000000 2.695948 2.131832 7.490185 2.807689 6.966159 2.174217 2.744863 1.104500 2.775396 4.115740 8.881582 5.172242 9.844768 6.519263 3.129792 3.817761 2.552059 0.000000 2.966677 2.126307 7.371196 2.607085 6.919771 2.181780 3.488140 1.104754 2.661114 4.041333 8.778282 5.059105 9.713610 6.431154 2.590276 4.402000 3.814011 1.791965 0.000000 6.124551 2.496977 4.060129 3.383703 2.667625 4.675582 5.392094 3.988803 2.219047 1.095090 5.120604 2.141549 6.434221 2.711480 4.705162 5.866483 5.404794 4.470518 4.454892 0.000000 11.142178 7.420583 2.118924 6.935975 2.705639 9.762590 10.382922 8.811947 6.459928 5.102986 1.105187 4.066405 2.202263 2.704254 9.853978 10.877432 10.146932 9.001241 9.090323 5.166424 0.000000 11.166369 7.416004 2.119089 6.938097 2.699064 9.721878 10.545118 8.806691 6.458599 5.100303 1.105171 4.065259 2.202125 2.701054 9.640482 11.015578 10.487492 9.184633 8.922930 5.161632 1.789254 0.000000 7.635279 4.066602 2.495031 2.677482 3.383346 6.408143 7.328499 5.114667 2.711744 2.142847 3.991613 1.095237 4.690691 2.220108 6.656074 8.113721 7.163790 5.259428 5.102469 3.118394 4.449904 4.451248 0.000000 13.116487 9.362355 3.397899 8.435321 4.895726 11.748597 12.530166 10.665773 8.225810 7.005853 2.163424 5.755879 1.105141 4.583758 11.804255 13.100136 12.330610 10.864654 10.742891 7.276181 2.551320 2.551713 5.760018 0.000000 12.160522 8.459960 2.680735 7.269173 4.674829 10.827065 11.754871 9.656155 7.227429 6.176974 2.178016 4.860461 1.103159 4.001852 10.872169 12.404956 11.619402 9.887817 9.580126 6.645490 3.115600 2.549906 4.639988 1.790437 0.000000 12.137700 8.463426 2.680093 7.266212 4.678791 10.863116 11.609073 9.660276 7.227923 6.178697 2.178250 4.860804 1.103196 4.003761 11.061534 12.282053 11.312364 9.716889 9.735505 6.648970 2.550931 3.115668 4.637749 1.790468 1.789875 0.000000 C9H12O5 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 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:13,11,12,10,7,8,6,14,9,5,4,3,1,2/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:26OOOO1O1CCCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s1;s1s6;s2s6;s2s4;s9;s3;s10;s11;s3s5s12;s6;s7;s7;s8;s8;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7214573 0.1728985 0.1645908 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= 5886 NPrTT= 30220 LenC2= 4811 LenP2D= 15775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.62D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.049904148810 -725.117524736386 -0.067620587576 -725.167630801938 -0.050106065552 -724.771729874308 0.395900927630 -725.305115934995 -0.533386060687 -725.328794211218 -0.023678276222 -725.331161142450 -0.002366931232 -725.331251055027 -0.000089912577 -725.331280891866 -0.000029836839 -725.331288763151 -0.000007871285 -725.331301361521 -0.000012598370 -725.331301123044 0.000000238477 -725.331301454111 -0.000000331067 -725.331301453215 0.000000000896 -725.331301475343 -0.000000022128 -725.331301476066 -0.000000000724 -725.331301476106 -0.000000000039 -725.331301476113 -0.000000000007 -725.331301476126 -0.000000000013 -725.331301476 19 7.220861455928e+02 -3.327276274266e+03 1.065483418499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791021. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.15D+02 1.22D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.81D+02 2.49D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 9.24D-01 1.36D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 4.99D-04 3.14D-03. 51 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 4.58D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 3.94D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 6.85D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.245 3.865 102.638 -1.422 -0.167 72.954 284.180 10.557 216.275 0.175 3.862 114.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.600S Tue May 2 21:20:31 2017 -18.82468 -18.81819 -18.78755 -18.77628 -18.77154 -10.04601 -10.04188 -9.97312 -9.97271 -9.96585 -9.96135 -9.94853 -9.94803 -9.90268 -1.02320 -1.01751 -0.97517 -0.94578 -0.94043 -0.75948 -0.71786 -0.70318 -0.63808 -0.61431 -0.58266 -0.55186 -0.52988 -0.50048 -0.49160 -0.47153 -0.44825 -0.44531 -0.43326 -0.42523 -0.41797 -0.40789 -0.38987 -0.37411 -0.37283 -0.36371 -0.35670 -0.35540 -0.34621 -0.32970 -0.32486 -0.31275 -0.28920 -0.27274 -0.27097 -0.26751 -0.24690 -0.24033 -0.22813 -0.13172 -0.03360 -0.00289 0.02227 0.02647 0.04692 0.08057 0.08560 0.08825 0.09723 0.09844 0.10457 0.11401 0.12566 0.14616 0.14757 0.15573 0.15596 0.16946 0.18069 0.18138 0.18355 0.19290 0.21032 0.22607 0.23281 0.24431 0.24784 0.26259 0.26354 0.26834 0.26933 0.28430 0.28856 0.29035 0.29441 0.30905 0.31405 0.32430 0.32741 0.34177 0.35175 0.35924 0.38043 0.38786 0.39334 0.40554 0.41241 0.42842 0.45509 0.45703 0.47481 0.47987 0.49046 0.52677 0.55675 0.59459 0.63284 0.67665 0.69497 0.71598 0.72234 0.75114 0.75775 0.76790 0.78837 0.80645 0.81039 0.82010 0.82823 0.84757 0.85463 0.87049 0.89798 0.92636 0.92876 0.95449 0.96699 1.00304 1.02980 1.05653 1.06994 1.07098 1.07708 1.09997 1.13943 1.14236 1.20459 1.25089 1.28917 1.30300 1.37104 1.58690 1.63486 1.63930 1.73031 1.73533 22.27092 22.39181 22.42167 22.48312 22.52621 22.53719 22.59536 22.61047 22.69149 41.45943 41.48502 41.50014 41.52842 41.53853 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 22 23 24 25 26 O O O O O C C C C C C C C C H H H H H H H H H H H H -0.293919 -0.270445 -0.267157 -0.235748 -0.243467 -0.035876 -0.344608 -0.303871 0.263902 -0.270515 -0.232489 -0.263899 -0.670011 0.256414 0.249361 0.229166 0.222893 0.239648 0.252570 0.286196 0.233004 0.233210 0.286132 0.214166 0.232686 0.232655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O C C C C C C C C C -0.293919 -0.270445 -0.267157 -0.235748 -0.243467 0.213486 0.107450 0.188347 0.263902 0.015681 0.233726 0.022233 0.009496 0.256414 0.00000 9.80278799e-01 -5.30178419e-01 1.30020870e-01 1.97245292e+02 3.86451612e+00 1.02638097e+02 -1.42239984e+00 -1.66715026e-01 7.29538392e+01 -8.3295 -0.0007 0.0005 0.0011 3.0628 4.8992 17.6484 34.2562 38.7856 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6690 34.2509 38.7640 52.5257 63.3414 91.7144 103.8118 123.4998 186.2411 207.2081 209.1472 234.4694 265.4967 275.9763 285.6919 349.4045 394.3982 419.2687 527.0348 609.9662 637.2245 717.2279 724.9780 760.3102 794.5096 798.1946 817.5985 883.6933 885.7316 919.1025 943.5739 959.7060 985.0462 1011.7690 1024.2628 1028.5361 1095.1527 1112.6368 1113.5377 1125.7596 1135.4504 1135.7220 1141.1792 1202.4821 1239.7938 1250.0351 1276.5557 1287.3007 1338.1346 1357.5202 1403.4716 1414.2540 1464.2871 1464.3455 1472.1207 1482.4797 1485.9762 1611.1737 1619.4865 1660.6338 2998.1080 3009.7240 3018.4409 3068.7641 3072.1214 3083.8446 3094.7233 3110.0619 3118.4427 3161.5007 3165.4468 3181.9032 4.3537 4.4593 4.4500 4.3419 3.2547 3.9335 3.4906 4.1686 5.4977 1.9359 3.8761 3.8193 1.7567 4.8618 7.9371 3.8571 2.1809 4.5500 4.6211 4.2327 8.3734 7.0680 10.2452 7.0936 4.4094 1.1051 3.9584 1.6283 2.6383 2.1328 3.3174 3.9754 2.4561 1.0861 2.3872 1.4479 1.3935 1.3382 2.2913 2.6821 1.5535 2.7655 1.5539 1.2945 1.4453 1.1338 1.8754 1.4931 1.4384 1.4181 1.2621 2.0066 1.1221 1.0398 1.0652 1.1979 1.0645 11.1298 10.9981 6.6641 1.0360 1.0581 1.0574 1.1067 1.0533 1.1061 1.0985 1.1024 1.0931 1.0989 1.0868 1.1192 0.0006 0.0031 0.0039 0.0071 0.0077 0.0195 0.0222 0.0375 0.1124 0.0490 0.0999 0.1237 0.0730 0.2182 0.3817 0.2774 0.1999 0.4712 0.7563 0.9279 2.0033 2.1422 3.1727 2.4160 1.6399 0.4148 1.5590 0.7492 1.2195 1.0615 1.7402 2.1573 1.4041 0.6551 1.4756 0.9025 0.9847 0.9761 1.6740 2.0027 1.1801 2.1017 1.1923 1.1028 1.3089 1.0438 1.8006 1.4578 1.5175 1.5398 1.4647 2.3647 1.4175 1.3136 1.3601 1.5511 1.3849 17.0224 16.9951 10.8279 5.4867 5.6472 5.6763 6.1406 5.8570 6.1976 6.1989 6.2825 6.2632 6.4713 6.4163 6.6761 0.3896 0.3006 1.9265 3.1037 3.4729 0.2564 1.3756 1.2131 2.1307 3.6997 0.3522 8.6340 5.7829 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