Gaussian 09 GINC-KIMIK2153 CBGUSER 000011409 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s8;s9;s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19297.inp" -scrdir="/scratch/" chk=000011409.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 6 8 9 12 8 5 6 13 14 7 15 16 17 18 19 20 21 9 10 11 22 12 23 24 1.4209 1.3729 1.3402 1.359 1.2267 1.5261 1.522 1.0972 1.0973 1.5202 1.0962 1.096 1.0964 1.0964 1.0947 1.0947 1.0945 1.4636 1.3489 1.4152 1.0807 1.3755 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 5 5 5 6 6 13 4 4 4 7 7 15 1 1 1 4 4 17 5 5 5 19 19 20 1 1 3 2 2 8 9 9 11 10 10 12 2 2 11 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 3 9 9 8 10 10 11 22 22 12 23 23 11 24 24 116.3657 105.0924 111.6713 110.2872 110.2402 109.4222 109.2257 105.8195 111.4964 109.8835 109.8554 109.0376 109.2439 107.2216 108.8532 109.3907 109.4758 109.999 109.9831 109.1245 111.0122 110.9936 110.265 108.3096 108.0738 108.0801 123.7179 111.2625 125.0196 116.3632 113.3839 130.2529 104.8409 128.0348 127.1243 106.122 127.615 126.263 110.5608 115.6394 133.7998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 8 8 8 6 6 12 12 9 9 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 3 3 2 2 8 8 9 9 22 22 10 10 23 23 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 8 8 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 17 18 3 9 8 10 11 24 7 15 16 7 15 16 7 15 16 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 2 10 2 10 11 22 11 22 12 23 12 23 2 24 2 24 179.9987 59.7794 -59.7503 -0.0049 -179.9583 179.985 0.0045 0.0022 -179.9999 178.2319 57.2185 -60.5137 -59.8725 179.1142 61.3819 56.6191 -64.3943 177.8735 -179.3552 -59.5125 60.7078 58.2521 178.0948 -61.6849 -57.1579 62.6848 -177.095 -60.3477 60.1732 179.9107 61.158 -178.3211 -58.5836 178.0426 -61.4365 58.3009 179.9767 -0.0467 0.0241 -179.9993 -0.009 179.9935 -179.9861 0.0163 0.0096 -179.9949 -179.9928 0.0027 -0.0075 179.9951 179.997 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4191 LenP2D= 14228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.59D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00473 0.00495 0.01247 0.01391 0.02009 0.02050 0.02119 0.02255 0.02325 0.02374 0.02561 0.03619 0.03700 0.04832 0.04915 0.05059 0.05387 0.05570 0.05600 0.06144 0.08197 0.08359 0.10748 0.12094 0.12205 0.13594 0.14513 0.15747 0.16000 0.16004 0.16053 0.16063 0.18811 0.21828 0.21970 0.22281 0.23395 0.24458 0.25073 0.25465 0.29269 0.29930 0.30474 0.30987 0.32406 0.33863 0.33988 0.34086 0.34111 0.34131 0.34199 0.34275 0.34299 0.34643 0.35868 0.36000 0.36150 0.37129 0.39057 0.45829 0.49157 0.49867 0.53101 0.54072 0.87714 RFO step: Lambda=-1.31119697D-07. 1 2 0.00060711 0.00000029 0.00000042 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D45 D46 D47 D48 D49 D50 D51 D52 2.82174 2.65314 2.66805 2.64112 2.36951 2.92458 2.88788 2.09201 2.09203 2.91655 2.09554 2.09542 2.09042 2.09047 2.09030 2.09038 2.08831 2.77347 2.63141 2.72308 2.05446 2.62535 2.05574 2.05323 2.01224 1.85583 1.94871 1.91605 1.91598 1.90719 1.90688 1.86719 1.96191 1.91041 1.91040 1.91062 1.91097 1.85655 1.86915 1.89343 1.89325 1.96000 1.96025 1.88579 1.93806 1.93845 1.94252 1.87911 1.88158 1.88145 2.16148 1.91067 2.21104 2.04662 1.91136 2.32520 1.86939 2.18253 2.23126 1.86137 2.21828 2.20354 1.92683 2.01596 2.34040 3.13657 1.01729 -1.02714 -0.00107 3.14054 3.14131 0.00005 -0.00007 3.14148 3.13400 1.00687 -1.02163 -1.03130 3.12476 1.09626 1.01656 -1.11057 -3.13907 3.13856 -1.06785 1.06187 1.01555 3.09232 -1.06114 -1.02191 1.05486 -3.09861 -1.04708 1.04339 3.13979 1.07993 -3.11278 -1.01638 3.10886 -1.08385 1.01255 3.13991 -0.00211 -0.00166 3.13950 -0.00001 3.14147 -3.14120 0.00028 -0.00003 3.14151 -3.14151 0.00003 0.00006 -3.14148 -3.14148 0.00017 0.00003 -0.00004 -0.00004 -0.00010 0.00001 0.00001 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00007 0.00013 0.00003 0.00001 0.00006 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00001 0.00002 0.00005 0.00002 -0.00007 -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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00012 -0.00026 -0.00017 -0.00010 -0.00002 0.00007 0.00004 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00017 -0.00001 0.00017 0.00000 0.00015 0.00000 0.00000 0.00013 0.00005 0.00002 0.00002 0.00002 0.00003 0.00004 -0.00014 -0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00008 0.00008 -0.00012 -0.00015 0.00010 0.00003 0.00003 -0.00001 0.00002 -0.00004 -0.00003 0.00017 -0.00008 -0.00008 -0.00004 0.00009 -0.00005 -0.00006 0.00021 -0.00015 -0.00013 0.00009 0.00004 0.00005 0.00013 -0.00017 -0.00010 -0.00001 -0.00022 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00016 0.00020 0.00012 0.00022 0.00026 0.00018 0.00008 0.00011 0.00004 0.00006 0.00010 0.00004 0.00000 0.00004 -0.00002 0.00013 0.00017 0.00011 0.00006 0.00012 0.00009 0.00004 0.00010 0.00008 0.00008 0.00014 0.00011 -0.00003 -0.00004 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00001 0.00012 -0.00017 0.00005 0.00006 0.00006 0.00004 0.00003 0.00011 0.00005 0.00006 0.00002 0.00002 0.00006 0.00005 0.00007 0.00012 0.00021 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00009 -0.00008 0.00012 0.00006 -0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00004 0.00000 -0.00004 0.00008 0.00001 -0.00010 -0.00004 -0.00006 0.00007 0.00000 0.00001 0.00002 -0.00003 -0.00006 0.00009 -0.00011 -0.00004 0.00015 -0.00005 0.00019 -0.00015 -0.00001 -0.00005 0.00005 0.00011 0.00019 -0.00030 -0.00065 -0.00077 -0.00064 0.00005 0.00003 -0.00004 -0.00003 0.00003 0.00001 0.00092 0.00087 0.00093 0.00084 0.00078 0.00085 0.00099 0.00094 0.00100 0.00021 0.00028 0.00022 0.00025 0.00032 0.00026 0.00019 0.00027 0.00021 0.00041 0.00034 0.00038 0.00045 0.00038 0.00042 0.00039 0.00032 0.00036 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00007 -0.00013 -0.00014 -0.00035 -0.00005 0.00004 0.00013 0.00008 0.00007 0.00014 0.00004 0.00006 0.00003 0.00004 0.00006 0.00005 0.00008 0.00029 0.00020 0.00017 0.00002 0.00014 0.00003 0.00002 0.00014 0.00003 0.00006 0.00001 0.00003 -0.00006 -0.00004 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00005 0.00000 0.00005 0.00008 0.00004 -0.00004 -0.00013 0.00000 0.00000 -0.00003 0.00006 0.00001 -0.00003 -0.00001 0.00014 -0.00015 0.00001 -0.00015 0.00005 0.00010 -0.00010 0.00040 -0.00030 -0.00014 0.00005 0.00009 0.00016 0.00032 -0.00047 -0.00075 -0.00078 -0.00085 0.00003 0.00008 -0.00005 -0.00003 0.00003 0.00001 0.00109 0.00107 0.00105 0.00106 0.00104 0.00103 0.00107 0.00105 0.00103 0.00027 0.00038 0.00026 0.00025 0.00036 0.00024 0.00032 0.00044 0.00031 0.00047 0.00046 0.00047 0.00050 0.00049 0.00049 0.00047 0.00046 0.00047 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 2.82181 2.65301 2.66791 2.64078 2.36946 2.92462 2.88800 2.09209 2.09209 2.91669 2.09559 2.09548 2.09045 2.09051 2.09036 2.09044 2.08840 2.77375 2.63161 2.72325 2.05448 2.62549 2.05577 2.05325 2.01237 1.85586 1.94877 1.91606 1.91601 1.90714 1.90684 1.86718 1.96193 1.91042 1.91042 1.91062 1.91091 1.85656 1.86920 1.89351 1.89329 1.95996 1.96011 1.88579 1.93806 1.93842 1.94258 1.87912 1.88155 1.88144 2.16162 1.91052 2.21105 2.04648 1.91141 2.32530 1.86929 2.18294 2.23096 1.86123 2.21832 2.20363 1.92699 2.01628 2.33992 3.13582 1.01651 -1.02799 -0.00105 3.14062 3.14126 0.00002 -0.00004 3.14149 3.13508 1.00794 -1.02058 -1.03024 3.12580 1.09728 1.01763 -1.10952 -3.13804 3.13883 -1.06747 1.06213 1.01580 3.09269 -1.06090 -1.02159 1.05529 -3.09830 -1.04661 1.04385 3.14026 1.08042 -3.11230 -1.01589 3.10933 -1.08339 1.01302 3.13989 -0.00215 -0.00163 3.13952 0.00001 3.14149 -3.14116 0.00032 -0.00004 3.14150 -3.14151 0.00003 0.00005 -3.14147 -3.14149 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000025 0.001953 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.549185e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 6 8 9 12 8 5 6 13 14 7 15 16 17 18 19 20 21 9 10 11 22 12 23 24 1.4932 1.404 1.4119 1.3976 1.2539 1.5476 1.5282 1.107 1.1071 1.5434 1.1089 1.1088 1.1062 1.1062 1.1061 1.1062 1.1051 1.4677 1.3925 1.441 1.0872 1.3893 1.0879 1.0865 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 9 5 5 5 6 6 13 4 4 4 7 7 15 1 1 1 4 4 17 5 5 5 19 19 20 1 1 3 2 2 8 9 9 11 10 10 12 2 2 11 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 3 9 9 8 10 10 11 22 22 12 23 23 11 24 24 115.2926 106.3312 111.6526 109.7815 109.7775 109.2742 109.2563 106.9822 112.4089 109.4587 109.4579 109.4703 109.4902 106.3726 107.0942 108.4857 108.4754 112.2995 112.3139 108.0477 111.0429 111.065 111.298 107.665 107.8067 107.7992 123.8438 109.4732 126.683 117.263 109.5129 133.2242 107.1082 125.0499 127.8419 106.6485 127.0979 126.2536 110.3992 115.506 134.0948 -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 = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 8 6 6 12 12 9 9 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 3 3 2 2 8 8 9 9 22 22 10 10 23 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 6 8 8 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 17 18 3 9 8 10 11 24 7 15 16 7 15 16 7 15 16 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 2 10 2 10 11 22 11 22 12 23 12 23 2 24 2 179.7121 58.2862 -58.8506 -0.0615 179.9397 179.9837 0.0029 -0.0041 179.9935 179.5648 57.6895 -58.535 -59.0894 179.0353 62.8108 58.2443 -63.631 -179.8555 179.8264 -61.1835 60.8404 58.1868 177.177 -60.7991 -58.5514 60.4388 -177.5373 -59.9934 59.7819 179.8969 61.8754 -178.3494 -58.2343 178.1248 -62.1 58.0151 179.9038 -0.121 -0.095 179.8801 -0.0007 179.9928 -179.9773 0.0162 -0.0018 179.9952 -179.9951 0.0019 0.0037 -179.9933 -179.9934 -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|-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 0 156.09449999999998 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-0.37662 0.05222 0.33199 -0.05075 -0.52006 0.49562 0.00300 -1.45245 1.83167 0.10494 -0.89015 0.78646 -0.04235 -0.60921 -1.16221 0.01283 -1.13969 0.96609 -0.48132 -0.03187 0.01692 -0.15698 0.20962 0.65710 2.57074 0.40795 -0.47586 1.27083 0.00255 0.21437 -0.34160 -0.00369 -0.43981 -0.22107 0.00587 0.14245 0.77882 -0.28976 0.17535 -0.44118 -0.21060 -0.65164 0.22685 0.10800 0.00178 -1.91748 0.48776 -0.03944 2.39661 0.24854 -0.00989 0.12485 -2.23408 1.78042 0.10394 -1.78313 -0.24135 0.12418 -0.72591 -0.48662 -0.09919 -0.01275 0.00341 0.03077 0.00489 0.00826 0.00804 -0.00259 0.03783 -0.05801 -0.00311 0.02167 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13227 0.85938 0.94471 0.87361 0.99174 1.20390 1.27034 0.12937 0.38257 0.45616 1.13230 0.85929 0.96149 0.86021 1.02368 1.23297 1.20953 0.11994 0.31577 0.42903 1.13249 0.85918 0.97489 0.85006 1.31478 1.06375 1.01630 0.43358 0.20548 0.37253 1.17424 0.81420 0.72679 0.59906 0.86641 0.88387 0.93494 0.05253 0.12594 0.20288 1.17424 0.81430 0.72573 0.58789 0.86026 0.89135 0.92870 0.05487 0.12575 0.18909 1.17432 0.81417 0.74835 0.58897 0.73215 0.90776 0.98331 -0.01197 0.10095 0.21775 1.17421 0.81435 0.72669 0.67112 0.90170 0.89708 0.92548 0.18009 0.17565 0.22652 1.17448 0.81394 0.80404 0.17107 0.87132 0.86812 0.76524 0.08886 0.09710 0.15697 1.17422 0.81394 0.77024 0.32212 0.81014 0.91018 0.90023 -0.07738 -0.01469 0.21617 1.17429 0.81413 0.75515 0.50499 0.93237 0.94293 0.78830 0.09116 0.11638 0.22890 1.17432 0.81420 0.75535 0.47230 0.90849 0.93932 0.80535 0.01698 0.12303 0.26014 1.17440 0.81412 0.77684 0.44389 0.87853 0.84930 0.84504 0.11079 0.06485 0.22513 0.51649 0.27354 0.51635 0.27541 0.51854 0.28085 0.51863 0.27915 0.51763 0.26192 0.51765 0.26153 0.51520 0.27146 0.51526 0.27152 0.51568 0.26337 0.51012 0.20297 0.51321 0.22230 0.51326 0.21771 0.3708 -3.1082 -0.0172 3.1303 -54.8898 -76.0557 -71.4525 6.3730 -0.0465 -0.0167 12.5762 -8.5897 -3.9865 6.3730 -0.0465 -0.0167 -95.8875 -19.5348 -0.0910 -17.3773 -2.3442 0.0136 -6.7997 6.9998 -0.1917 0.0183 -3708.5953 -515.3078 -96.4521 67.4565 -2.3919 55.0581 0.2017 -0.7014 0.0216 -748.2713 -714.5146 -98.2948 0.4954 -0.1488 -5.5556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s8;s9;s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649477 0.000000 2.346123 2.874305 0.000000 2.430336 6.078734 4.253804 0.000000 3.828077 7.416135 5.223574 1.547623 0.000000 1.493199 4.899143 2.757593 1.528198 2.544769 0.000000 4.998686 8.647420 6.668494 2.568704 1.543373 3.923721 0.000000 1.403981 2.458818 1.253892 3.730453 4.982671 2.447890 6.281453 0.000000 2.344999 1.411871 2.434129 4.762520 6.169338 3.725645 7.323583 1.467656 0.000000 2.905820 2.290361 3.759329 5.067640 6.587697 4.399005 7.518157 2.625314 1.392483 0.000000 4.288253 2.288453 4.674419 6.506682 8.021639 5.773452 8.956508 3.734596 2.279479 1.440989 0.000000 4.581773 1.397622 4.235748 6.974763 8.409848 5.972629 9.517741 3.624481 2.248655 2.270164 1.389276 0.000000 2.645240 6.168108 4.652221 1.107042 2.186401 2.162825 2.810204 3.976604 4.816507 4.933783 6.354548 6.942664 0.000000 2.648023 6.167515 4.647831 1.107053 2.186357 2.162602 2.803474 3.975770 4.818286 4.940103 6.359792 6.944366 1.779611 0.000000 4.134764 7.572028 5.214356 2.183629 1.108913 2.770913 2.180049 5.139474 6.404810 6.945943 8.353748 8.637525 3.099730 2.542135 0.000000 4.136992 7.578198 5.227152 2.183571 1.108847 2.777583 2.180258 5.146362 6.407970 6.943462 8.352033 8.640402 2.536663 3.099687 1.775513 0.000000 2.121503 5.071165 2.693637 2.200450 2.835952 1.106202 4.268291 2.698876 4.045141 4.863491 6.167030 6.226925 3.102840 2.536634 2.606920 3.167385 0.000000 2.121393 5.075160 2.701922 2.200651 2.833461 1.106230 4.271254 2.702873 4.046777 4.861557 6.166099 6.228918 2.539439 3.102930 3.152807 2.611295 1.790437 0.000000 5.152509 8.756629 6.965585 2.835322 2.198074 4.248731 1.106138 6.473735 7.407004 7.481844 8.899892 9.544044 3.176204 2.617987 2.545224 3.107100 4.483185 4.831812 0.000000 5.152996 8.760731 6.974862 2.834015 2.198386 4.252557 1.106182 6.478264 7.408284 7.477480 8.896203 9.545016 2.623835 3.163324 3.107248 2.547311 4.832553 4.495105 1.785995 0.000000 5.945280 9.575408 7.419201 3.532466 2.200501 4.739289 1.105088 7.162982 8.287816 8.561229 10.001956 10.506993 3.824246 3.820219 2.525103 2.523993 4.959007 4.959740 1.786725 1.786675 0.000000 2.773285 3.335296 4.267850 4.541683 6.089118 4.197595 6.844475 3.027287 2.204483 1.087171 2.276085 3.327794 4.299998 4.310358 6.539286 6.532636 4.779058 4.774392 6.742367 6.733483 7.921986 0.000000 5.174208 3.336623 5.750056 7.250369 8.789818 6.667294 9.606160 4.766481 3.334310 2.269568 1.087852 2.213817 7.016714 7.023664 9.170024 9.165868 7.102534 7.100376 9.486059 9.479682 10.679051 2.764136 0.000000 5.596622 2.107526 4.955986 8.010274 9.417798 6.941457 10.564595 4.533018 3.251702 3.348698 2.282837 1.086520 7.996046 7.996643 9.608522 9.612830 7.135090 7.138099 10.602706 10.605079 11.538590 4.390953 2.790325 0.000000 2.7588866 0.3292758 0.2963785 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4167 LenP2D= 14047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.74D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.792394640536 -574.762768221672 0.029626418864 -574.976309975033 -0.213541753361 -574.968210849915 0.008099125118 -575.044728895377 -0.076518045462 -575.065033918233 -0.020305022857 -575.065625152903 -0.000591234670 -575.065771354689 -0.000146201786 -575.065778275737 -0.000006921048 -575.065789923162 -0.000011647425 -575.065789755999 0.000000167163 -575.065790087932 -0.000000331933 -575.065790105278 -0.000000017345 -575.065790110832 -0.000000005554 -575.065790111375 -0.000000000543 -575.065790111463 -0.000000000088 -575.065790111457 0.000000000007 -575.065790111459 -0.000000000003 -575.065790111 18 5.733410579310e+02 -2.688100392591e+03 8.674838866858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109658. IVT= 83398 IEndB= 83398 NGot= 2818572288 MDV= 2763986871 LenX= 2763986871 LenY= 2763965694 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45893693e-01 -1.22284610e+00 -6.77056003e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016920369 -0.029563165 -0.000268862 -0.019985700 0.031394896 0.000243674 0.004088983 0.042718318 0.000181087 -0.006560851 -0.000890580 0.000211687 -0.001652623 -0.001340181 0.000158954 0.028859916 0.007378273 -0.000254930 0.005497353 0.000055364 -0.000142148 -0.014939224 -0.020833712 0.000016965 0.071867682 0.021614435 -0.000225442 0.001260274 -0.036440880 -0.000182689 -0.018134239 -0.015803567 -0.000017798 -0.039094360 -0.005240195 0.000143321 -0.000282491 -0.003036732 -0.006306278 -0.000227425 -0.003201406 0.006328523 -0.000045085 0.005987120 0.005488774 0.000374050 0.005813704 -0.005653766 0.000694524 0.007114965 0.003900525 0.000485684 0.007263331 -0.003797464 -0.000027408 -0.004788168 0.005349498 0.000249686 -0.005125135 -0.005235099 0.007577161 0.000766326 0.000068748 0.004376764 -0.000009431 -0.000017914 -0.002996534 -0.003845690 -0.000009657 -0.004465768 0.000012109 0.000020289 0.071867682 0.014765663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.080605103480 -575.080644236702 -0.000039133222 -575.080641633242 0.000002603460 -575.080644926703 -0.000003293460 -575.080644955630 -0.000000028928 -575.080644980889 -0.000000025258 -575.080644982102 -0.000000001213 -575.080644982299 -0.000000000196 -575.080644982305 -0.000000000007 -575.080644982305 0.000000000000 -575.080644982 10 5.723611189398e+02 -2.659500174549e+03 8.539090703725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109658. IVT= 83398 IEndB= 83398 NGot= 2818572288 MDV= 2763986871 LenX= 2763986871 LenY= 2763965694 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.844395 -18.802830 -18.758006 -10.032892 -9.975800 -9.972988 -9.952652 -9.928613 -9.926267 -9.900610 -9.899893 -9.886974 -1.035992 -1.001939 -0.927396 -0.749779 -0.732210 -0.710524 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0.08442 -0.01385 0.01073 0.39607 -1.25591 -0.04419 1.69777 0.01244 -0.93919 0.57114 -0.68421 0.01917 -1.59237 -0.56885 0.01093 0.93039 -0.09093 -0.06227 -0.01883 0.00184 -0.32137 0.26936 2.69303 -0.53831 0.17509 1.35349 -0.00003 -0.09125 -0.34991 0.00431 -0.45543 -0.16465 0.00187 0.11207 0.74174 -0.29651 0.19019 -0.43343 0.03854 -0.12531 -0.25975 0.19457 0.00016 -1.94252 0.83654 -0.01537 2.49689 0.02822 0.04087 0.27171 -2.12536 -0.49177 1.55582 -1.78749 -0.20216 0.11684 -0.69314 -0.47379 -0.10140 -0.01588 0.00398 0.02534 0.00458 0.01869 0.01148 -0.00523 0.03529 -0.05687 -0.01142 0.01848 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13241 0.85928 0.95090 0.90039 0.97075 1.17615 1.26513 0.16838 0.38866 0.46726 1.13242 0.85922 0.96340 0.88983 0.99463 1.20978 1.20767 0.15941 0.33660 0.44314 1.13255 0.85913 0.97812 0.86154 1.30735 1.04297 1.01885 0.44043 0.21430 0.37967 1.17428 0.81424 0.72597 0.61176 0.85755 0.87792 0.93206 0.05314 0.12074 0.20286 1.17430 0.81432 0.72392 0.60789 0.84787 0.88279 0.92154 0.05802 0.12986 0.18375 1.17444 0.81414 0.74896 0.61733 0.70348 0.89538 0.97583 0.00361 0.10187 0.21527 1.17426 0.81437 0.72502 0.68550 0.89369 0.88838 0.91889 0.18221 0.17702 0.22826 1.17456 0.81397 0.80215 0.21115 0.85578 0.85794 0.75602 0.07192 0.08324 0.16664 1.17438 0.81400 0.76847 0.38167 0.77984 0.88471 0.88758 -0.07486 -0.02649 0.23011 1.17438 0.81416 0.75774 0.52677 0.92110 0.92487 0.77258 0.09061 0.11146 0.23717 1.17437 0.81424 0.75580 0.48193 0.89510 0.93289 0.80080 0.01960 0.11628 0.26405 1.17449 0.81414 0.77878 0.45886 0.86938 0.83708 0.82666 0.10116 0.06060 0.22836 0.51184 0.28035 0.51184 0.28063 0.51351 0.28901 0.51355 0.28862 0.51250 0.26201 0.51255 0.26223 0.51065 0.27754 0.51064 0.27760 0.51108 0.26960 0.50808 0.21143 0.50947 0.23131 0.50920 0.22361 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.279299 -0.196093 -0.234911 -0.370499 -0.344266 -0.250311 -0.687609 0.206636 0.180597 -0.330832 -0.255057 -0.149509 0.207805 0.207527 0.197472 0.197839 0.225489 0.225222 0.211810 0.211767 0.219316 0.280495 0.259224 0.267188 0.00000 1.87639596e-01 -1.28688455e+00 -4.42860610e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4769 -3.2709 -0.0113 3.3055 -52.9662 -76.1146 -72.0658 7.2725 0.0075 0.0104 14.0827 -9.0658 -5.0169 7.2725 0.0075 0.0104 -97.8878 -21.7265 0.0225 -15.7045 -6.9612 -0.0537 -5.1201 6.7983 -0.1312 -0.0291 -3776.5418 -541.1998 -98.0590 69.6351 -2.4235 56.5216 0.1363 -2.0959 -0.2826 -774.9820 -745.6623 -102.5739 0.2684 -0.5353 -7.0898 0 -575.080645 4.297E-9 4.264E-5 10.4701284,-6.7401818,-3.7299467,5.4069332,0.0055718,0.0077594 C01 [X(C9H12O3)] 0.1876396 -1.2868846 -0.0044286 @ -0.000076173 0.000012888 -0.000019366 -0.000044477 -0.000074620 -0.000001252 -0.000007918 0.000006888 -0.000006379 0.000032603 0.000004909 0.000006621 -0.000029583 -0.000000197 0.000005214 -0.000019461 -0.000005385 0.000010853 0.000015267 -0.000005329 -0.000005342 0.000091545 0.000041763 0.000013072 -0.000096571 0.000071096 -0.000000424 0.000071380 -0.000082141 -0.000000182 -0.000069691 -0.000087162 0.000000915 0.000142369 0.000189286 -0.000001806 -0.000003253 -0.000014174 -0.000018387 -0.000009005 -0.000003622 0.000021662 0.000004443 0.000012531 0.000012879 0.000001908 0.000014954 -0.000017370 0.000007453 0.000020970 0.000000633 0.000010667 0.000005221 -0.000016038 -0.000002713 -0.000010720 0.000020200 -0.000000710 -0.000008676 -0.000014825 0.000026954 0.000007223 0.000005151 -0.000023646 -0.000036948 0.000003417 -0.000000984 -0.000016527 0.000002677 -0.000020404 -0.000042227 -0.000001922 156.09449999999998 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s8;s9;s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000011409 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s8;s9;s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30435.inp" -scrdir="/scratch/" chk=000011409-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 000011409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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| 0.000189 0.000043 0.115004 0.034482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.1492895918 144 336 144 45 45 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 24 24 24 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 0 156.09449999999998 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s8;s9;s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649477 0.000000 2.346124 2.874306 0.000000 2.430336 6.078734 4.253805 0.000000 3.828076 7.416135 5.223574 1.547622 0.000000 1.493199 4.899144 2.757594 1.528199 2.544769 0.000000 4.998686 8.647420 6.668494 2.568704 1.543373 3.923721 0.000000 1.403982 2.458818 1.253892 3.730453 4.982671 2.447890 6.281453 0.000000 2.344999 1.411871 2.434130 4.762521 6.169338 3.725646 7.323583 1.467656 0.000000 2.905820 2.290362 3.759330 5.067640 6.587696 4.399005 7.518157 2.625315 1.392483 0.000000 4.288254 2.288453 4.674420 6.506683 8.021640 5.773452 8.956508 3.734597 2.279479 1.440990 0.000000 4.581773 1.397622 4.235748 6.974763 8.409847 5.972629 9.517740 3.624481 2.248654 2.270164 1.389276 0.000000 2.645240 6.168108 4.652221 1.107043 2.186401 2.162825 2.810204 3.976604 4.816507 4.933783 6.354549 6.942663 0.000000 2.648022 6.167515 4.647831 1.107053 2.186356 2.162602 2.803474 3.975770 4.818286 4.940103 6.359792 6.944366 1.779611 0.000000 4.134764 7.572028 5.214357 2.183629 1.108913 2.770913 2.180048 5.139474 6.404811 6.945943 8.353748 8.637525 3.099731 2.542135 0.000000 4.136991 7.578197 5.227151 2.183570 1.108848 2.777582 2.180258 5.146361 6.407970 6.943461 8.352033 8.640401 2.536663 3.099687 1.775513 0.000000 2.121503 5.071164 2.693637 2.200451 2.835952 1.106202 4.268292 2.698876 4.045141 4.863491 6.167030 6.226924 3.102841 2.536634 2.606921 3.167384 0.000000 2.121393 5.075160 2.701921 2.200652 2.833461 1.106230 4.271254 2.702872 4.046778 4.861557 6.166100 6.228917 2.539440 3.102930 3.152808 2.611294 1.790436 0.000000 5.152509 8.756630 6.965585 2.835322 2.198074 4.248731 1.106138 6.473736 7.407004 7.481844 8.899893 9.544044 3.176205 2.617987 2.545224 3.107101 4.483186 4.831812 0.000000 5.152996 8.760731 6.974862 2.834015 2.198386 4.252557 1.106182 6.478264 7.408285 7.477480 8.896204 9.545015 2.623835 3.163324 3.107248 2.547311 4.832554 4.495106 1.785995 0.000000 5.945280 9.575409 7.419201 3.532466 2.200501 4.739289 1.105088 7.162982 8.287817 8.561229 10.001956 10.506992 3.824246 3.820219 2.525102 2.523993 4.959007 4.959741 1.786725 1.786675 0.000000 2.773285 3.335296 4.267851 4.541684 6.089118 4.197595 6.844476 3.027287 2.204483 1.087171 2.276085 3.327794 4.299998 4.310358 6.539286 6.532636 4.779058 4.774392 6.742368 6.733483 7.921987 0.000000 5.174209 3.336623 5.750057 7.250370 8.789818 6.667295 9.606161 4.766482 3.334310 2.269568 1.087852 2.213818 7.016714 7.023664 9.170025 9.165869 7.102535 7.100377 9.486060 9.479683 10.679052 2.764136 0.000000 5.596622 2.107526 4.955987 8.010275 9.417798 6.941457 10.564596 4.533018 3.251702 3.348699 2.282838 1.086521 7.996047 7.996643 9.608523 9.612830 7.135090 7.138100 10.602707 10.605080 11.538590 4.390953 2.790326 0.000000 C9H12O3 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 0 156.09449999999998 AuxInfo=1/0/N:7,5,4,11,10,6,12,9,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s8;s9;s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7588856 0.3292758 0.2963785 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= 4656 NPrTT= 23724 LenC2= 4167 LenP2D= 14047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.74D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.822304477572 -574.750520302512 0.071784175060 -574.974775004555 -0.224254702043 -574.958441170281 0.016333834274 -575.043887520761 -0.085446350480 -575.079758384551 -0.035870863790 -575.080297956383 -0.000539571832 -575.080592624610 -0.000294668227 -575.080602233138 -0.000009608528 -575.080647203596 -0.000044970457 -575.080646181755 0.000001021840 -575.080647511106 -0.000001329350 -575.080647498749 0.000000012356 -575.080647518460 -0.000000019711 -575.080647520736 -0.000000002276 -575.080647520812 -0.000000000076 -575.080647520818 -0.000000000006 -575.080647520836 -0.000000000018 -575.080647521 18 5.723611011291e+02 -2.659500049799e+03 8.539090115573e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033429. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.34D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 1.37D+02 2.68D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 9.04D-01 1.34D-01. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 5.12D-04 2.81D-03. 44 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 7.63D-08 3.48D-05. 6 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 9.35D-12 3.42D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 7.00D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.844 9.211 106.634 -0.071 0.071 62.684 230.748 17.757 232.102 -0.201 0.328 98.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.500S 2017-04-17T03:02:35.000+02:00 -18.84439 -18.80283 -18.75801 -10.03289 -9.97580 -9.97299 -9.95265 -9.92861 -9.92627 -9.90061 -9.89989 -9.88697 -1.03599 -1.00194 -0.92740 -0.74978 -0.73221 -0.71052 -0.66516 -0.60240 -0.56323 -0.55062 -0.52695 -0.50455 -0.48613 -0.44285 -0.43455 -0.41662 -0.40519 -0.39452 -0.38952 -0.38061 -0.37433 -0.35862 -0.35625 -0.33239 -0.31941 -0.31406 -0.29943 -0.29684 -0.28782 -0.26635 -0.25294 -0.22794 -0.22493 -0.08783 -0.01422 0.04295 0.04445 0.07206 0.08472 0.08843 0.10836 0.11215 0.12127 0.12596 0.13882 0.14318 0.14808 0.15218 0.17053 0.17339 0.18482 0.18906 0.19866 0.21222 0.22651 0.23511 0.24559 0.24741 0.25742 0.26565 0.26887 0.28070 0.28083 0.29482 0.30369 0.30453 0.32225 0.32533 0.33395 0.34369 0.35438 0.35639 0.37215 0.37739 0.38600 0.40937 0.41308 0.43412 0.43888 0.47575 0.48904 0.49537 0.50863 0.51524 0.56865 0.59658 0.62416 0.64256 0.67551 0.73358 0.75792 0.77196 0.80131 0.81330 0.84197 0.84887 0.86420 0.87870 0.93063 0.94127 0.95615 0.98725 0.99120 1.00478 1.01819 1.07070 1.07866 1.09442 1.11516 1.11622 1.12527 1.17413 1.18557 1.23533 1.23999 1.35507 1.41020 1.67309 1.71093 1.75827 22.27836 22.41610 22.47893 22.53827 22.56796 22.60933 22.63415 22.65791 22.69903 41.48809 41.51644 41.54926 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.279303 -0.196092 -0.234917 -0.370502 -0.344278 -0.250301 -0.687605 0.206648 0.180588 -0.330843 -0.255048 -0.149507 0.207804 0.207527 0.197474 0.197842 0.225487 0.225221 0.211811 0.211768 0.219316 0.280503 0.259218 0.267188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.279303 -0.196092 -0.234917 0.044829 0.051038 0.200406 -0.044710 0.206648 0.180588 -0.050339 0.004171 0.117681 0.00000 2.01242978e-01 -1.28483014e+00 -3.60567353e-03 1.56843649e+02 9.21090333e+00 1.06633685e+02 -7.09216714e-02 7.13747693e-02 6.26836989e+01 -39.0319 -4.7047 -3.3126 -0.0010 -0.0006 0.0004 16.7478 44.1110 59.8766 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 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 -25.5957 43.3241 59.8547 73.4088 95.1318 128.8555 156.9774 212.4062 236.0568 236.3171 278.5279 394.6793 437.3957 502.7205 588.2896 594.2754 716.0130 737.6422 752.3650 762.3771 794.8004 840.2603 869.7658 880.2336 899.9739 900.5253 912.2509 929.8783 1006.7820 1040.2007 1049.2850 1068.6937 1085.1663 1124.0565 1146.0959 1147.4983 1210.5657 1211.4060 1258.1185 1269.9214 1273.9714 1285.8353 1344.0363 1367.2022 1371.6531 1390.3170 1456.1421 1467.2401 1470.8522 1478.3792 1480.3803 1489.2545 1541.1288 1647.0169 2969.0967 2975.6249 2989.6833 2999.2058 3012.5189 3042.6436 3068.3405 3076.3544 3076.8715 3227.1540 3248.1131 3269.2861 2.2458 2.6426 4.3759 4.5353 2.3808 3.2153 4.0898 4.2041 4.9627 1.1759 5.4510 4.0616 4.0700 7.0554 4.4692 3.6923 6.8403 1.0723 1.2472 9.1056 1.1400 1.3272 6.7879 4.6340 1.3877 3.5561 2.4000 1.1636 1.6895 3.2596 2.9672 3.3448 2.2537 2.6264 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