Gaussian 09 GINC-KIMIK2132 CBGUSER 000078446 EM64L-G09RevD.01 13-Jun-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 88.06360000000001 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29163.inp" -scrdir="/scratch/" chk=000078446.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 000078446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 5 6 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 18 19 1.4271 1.4271 1.5329 1.5329 1.5261 1.0982 1.5239 1.0957 1.0975 1.5239 1.0976 1.0957 1.0945 1.0963 1.0963 1.0947 1.095 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 7 2 2 2 5 5 9 2 2 2 6 6 11 1 1 1 3 3 13 1 1 1 4 4 15 2 2 2 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 112.1445 109.8264 111.1514 108.3132 111.1435 108.3045 107.9975 110.6769 110.5497 109.1603 110.0006 108.8589 107.5185 110.6919 109.1591 110.5455 108.854 110.0024 107.5112 110.7654 107.7336 109.464 109.8559 111.3414 107.5601 110.7637 109.4583 107.7367 111.341 109.8591 107.562 110.7221 111.3955 110.7267 108.0008 107.8652 107.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 13 14 4 15 16 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 17 18 19 17 18 19 17 18 19 1 13 14 1 13 14 1 13 14 1 15 16 1 15 16 1 15 16 -61.63 178.1959 61.518 61.6093 -61.5331 -178.2119 -51.4551 -173.5891 68.3392 -174.865 63.001 -55.0706 66.6439 -55.49 -173.5617 51.4452 -68.3516 173.5889 174.8596 55.0629 -62.9967 -66.6593 173.5439 55.4844 -58.8802 61.324 -178.4739 178.4668 -61.329 58.8731 59.8009 -179.9949 -59.7928 56.206 175.1053 -65.8501 178.661 -62.4397 56.6049 -63.769 55.1303 174.1749 -56.1742 65.873 -175.0783 63.8054 -174.1474 -55.0987 -178.6352 -56.588 62.4607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2191 LenP2D= 8274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.94D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00421 0.00607 0.00687 0.01344 0.02579 0.02967 0.04028 0.04458 0.04751 0.04786 0.05071 0.05132 0.05494 0.05528 0.05585 0.06103 0.06381 0.08028 0.08052 0.08237 0.08507 0.10887 0.11437 0.11777 0.13380 0.14269 0.15781 0.16000 0.16024 0.16293 0.17726 0.20657 0.25511 0.28428 0.28622 0.28713 0.30012 0.32420 0.33908 0.33955 0.34094 0.34118 0.34164 0.34172 0.34221 0.34235 0.34248 0.34285 0.34438 0.34681 0.40148 RFO step: Lambda=-1.94959926D-06. 1 2 3 0.00114577 0.00000127 0.00000000 0.00000161 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.78118 2.78118 2.93104 2.93104 2.91564 2.10327 2.91451 2.09529 2.09479 2.91451 2.09478 2.09529 2.08455 2.10783 2.10782 2.08454 2.09102 2.09233 2.09102 1.93604 1.90132 1.95359 1.87998 1.95358 1.87999 1.89250 1.93670 1.92858 1.90535 1.91080 1.90432 1.87695 1.93670 1.90534 1.92858 1.90433 1.91080 1.87696 1.95150 1.83222 1.90975 1.95276 1.91581 1.89953 1.95150 1.90975 1.83222 1.91581 1.95276 1.89953 1.94224 1.93160 1.94223 1.88073 1.88377 1.88074 -1.02381 3.13858 1.10249 1.02382 -1.10248 -3.13858 -0.93212 -3.05509 1.16731 -3.10195 1.05827 -1.00252 1.10243 -1.02054 -3.08133 0.93213 -1.16731 3.05509 3.10196 1.00252 -1.05827 -1.10242 3.08133 1.02054 -1.02055 1.07018 -3.12227 3.12226 -1.07019 1.02054 1.05086 3.14158 -1.05087 0.99146 3.04112 -1.13135 3.12481 -1.10872 1.00199 -1.10857 0.94109 3.05180 -0.99147 1.13134 -3.04113 1.10856 -3.05181 -0.94110 -3.12481 -1.00200 1.10871 0.00026 0.00026 -0.00012 -0.00012 -0.00018 -0.00007 -0.00030 -0.00012 -0.00006 -0.00030 -0.00006 -0.00012 -0.00010 -0.00029 -0.00029 -0.00010 -0.00011 -0.00009 -0.00011 -0.00013 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00009 -0.00008 0.00002 0.00004 -0.00006 -0.00001 0.00009 0.00002 -0.00008 -0.00006 0.00004 -0.00001 -0.00008 0.00002 -0.00003 -0.00005 0.00019 -0.00005 -0.00008 -0.00003 0.00002 0.00019 -0.00005 -0.00005 -0.00002 0.00009 -0.00002 -0.00003 0.00000 -0.00003 -0.00009 0.00000 0.00007 0.00009 -0.00007 0.00000 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00003 0.00004 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00002 -0.00004 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00007 0.00001 0.00004 0.00005 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00007 -0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00097 0.00097 -0.00005 -0.00005 -0.00011 -0.00017 -0.00040 -0.00005 -0.00024 -0.00040 -0.00024 -0.00005 -0.00013 -0.00038 -0.00038 -0.00012 -0.00014 -0.00015 -0.00014 -0.00029 0.00001 0.00028 -0.00032 0.00028 -0.00032 0.00002 0.00018 0.00019 -0.00019 -0.00016 0.00000 -0.00005 0.00018 -0.00019 0.00020 0.00000 -0.00015 -0.00005 0.00011 -0.00036 -0.00060 0.00031 0.00011 0.00041 0.00011 -0.00060 -0.00036 0.00011 0.00031 0.00041 0.00008 -0.00003 0.00008 -0.00008 0.00002 -0.00008 0.00046 0.00025 0.00025 -0.00045 -0.00024 -0.00024 -0.00008 -0.00014 -0.00008 -0.00064 -0.00070 -0.00064 -0.00062 -0.00068 -0.00063 0.00008 0.00009 0.00014 0.00064 0.00064 0.00070 0.00063 0.00063 0.00069 0.00028 0.00021 0.00015 -0.00014 -0.00021 -0.00028 0.00007 0.00000 -0.00007 -0.00002 -0.00020 0.00060 0.00024 0.00006 0.00086 0.00009 -0.00009 0.00071 0.00001 -0.00060 0.00019 -0.00010 -0.00072 0.00008 -0.00025 -0.00087 -0.00007 0.00044 0.00044 -0.00027 -0.00027 -0.00056 0.00000 -0.00079 -0.00026 0.00003 -0.00079 0.00003 -0.00026 -0.00019 -0.00059 -0.00058 -0.00019 -0.00021 -0.00012 -0.00021 -0.00139 -0.00037 -0.00051 0.00081 -0.00051 0.00081 -0.00012 0.00052 -0.00050 0.00021 0.00052 -0.00020 -0.00057 0.00052 0.00021 -0.00050 -0.00020 0.00052 -0.00058 -0.00057 -0.00022 0.00009 -0.00060 0.00162 -0.00042 -0.00057 0.00009 -0.00022 0.00163 -0.00060 -0.00042 -0.00020 0.00071 -0.00020 -0.00008 -0.00016 -0.00008 -0.00222 -0.00104 -0.00048 0.00222 0.00048 0.00104 0.00094 0.00028 0.00115 0.00221 0.00154 0.00242 0.00215 0.00148 0.00235 -0.00095 -0.00115 -0.00028 -0.00222 -0.00242 -0.00155 -0.00215 -0.00236 -0.00148 -0.00085 -0.00061 -0.00038 0.00038 0.00062 0.00086 -0.00024 0.00000 0.00024 0.00108 0.00003 0.00022 0.00115 0.00010 0.00029 0.00064 -0.00041 -0.00022 -0.00108 -0.00022 -0.00003 -0.00062 0.00024 0.00043 -0.00114 -0.00028 -0.00009 0.00141 0.00141 -0.00032 -0.00032 -0.00067 -0.00016 -0.00119 -0.00031 -0.00021 -0.00118 -0.00021 -0.00031 -0.00031 -0.00097 -0.00096 -0.00031 -0.00034 -0.00027 -0.00034 -0.00169 -0.00036 -0.00023 0.00049 -0.00023 0.00049 -0.00010 0.00070 -0.00031 0.00002 0.00036 -0.00020 -0.00062 0.00070 0.00002 -0.00030 -0.00020 0.00037 -0.00063 -0.00046 -0.00058 -0.00051 -0.00029 0.00173 -0.00001 -0.00046 -0.00051 -0.00058 0.00173 -0.00028 -0.00001 -0.00012 0.00068 -0.00012 -0.00016 -0.00014 -0.00017 -0.00177 -0.00079 -0.00023 0.00177 0.00023 0.00079 0.00087 0.00014 0.00107 0.00158 0.00085 0.00178 0.00152 0.00079 0.00173 -0.00087 -0.00107 -0.00014 -0.00158 -0.00178 -0.00085 -0.00152 -0.00172 -0.00079 -0.00057 -0.00040 -0.00023 0.00023 0.00041 0.00058 -0.00017 0.00000 0.00017 0.00106 -0.00017 0.00082 0.00139 0.00016 0.00114 0.00073 -0.00050 0.00049 -0.00106 -0.00082 0.00017 -0.00073 -0.00048 0.00050 -0.00139 -0.00115 -0.00016 2.78259 2.78259 2.93072 2.93072 2.91497 2.10311 2.91332 2.09498 2.09458 2.91332 2.09457 2.09498 2.08423 2.10686 2.10686 2.08423 2.09068 2.09206 2.09068 1.93436 1.90095 1.95336 1.88047 1.95336 1.88047 1.89240 1.93740 1.92828 1.90536 1.91116 1.90412 1.87633 1.93740 1.90536 1.92828 1.90412 1.91116 1.87633 1.95104 1.83163 1.90925 1.95247 1.91754 1.89952 1.95104 1.90925 1.83163 1.91754 1.95247 1.89952 1.94212 1.93228 1.94212 1.88057 1.88363 1.88057 -1.02558 3.13779 1.10226 1.02558 -1.10225 -3.13779 -0.93126 -3.05495 1.16838 -3.10037 1.05912 -1.00074 1.10395 -1.01974 -3.07960 0.93126 -1.16837 3.05495 3.10038 1.00074 -1.05912 -1.10394 3.07961 1.01975 -1.02112 1.06978 -3.12250 3.12250 -1.06979 1.02112 1.05069 3.14159 -1.05069 0.99253 3.04096 -1.13053 3.12620 -1.10856 1.00314 -1.10784 0.94059 3.05228 -0.99254 1.13052 -3.04097 1.10783 -3.05230 -0.94060 -3.12621 -1.00315 1.10855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000090 0.004115 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.486561e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 5 6 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 18 19 1.4717 1.4717 1.551 1.551 1.5429 1.113 1.5423 1.1088 1.1085 1.5423 1.1085 1.1088 1.1031 1.1154 1.1154 1.1031 1.1065 1.1072 1.1065 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 3 3 3 4 4 7 2 2 2 5 5 9 2 2 2 6 6 11 1 1 1 3 3 13 1 1 1 4 4 15 2 2 2 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 110.9271 108.9374 111.9323 107.7149 111.9321 107.7152 108.4325 110.9649 110.4997 109.1682 109.4808 109.1096 107.5413 110.9647 109.1679 110.4997 109.1099 109.4806 107.5416 111.8127 104.9783 109.4208 111.8847 109.7677 108.835 111.8127 109.4208 104.9783 109.7676 111.8847 108.8351 111.2821 110.6725 111.2818 107.7582 107.9322 107.7584 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 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 6 6 6 5 5 5 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 13 14 4 15 16 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 17 18 19 17 18 19 17 18 19 1 13 14 1 13 14 1 13 14 1 15 16 1 15 16 1 15 -58.66 179.8276 63.1681 58.6603 -63.1676 -179.8272 -53.4068 -175.0436 66.8818 -177.7286 60.6345 -57.4401 63.1644 -58.4724 -176.547 53.407 -66.8817 175.0435 177.729 57.4403 -60.6345 -63.164 176.5473 58.4725 -58.4731 61.3169 -178.893 178.8925 -61.3176 58.4726 60.2096 179.9995 -60.2103 56.8068 174.2436 -64.8216 179.0383 -63.5249 57.4099 -63.5166 53.9202 174.855 -56.8073 64.821 -174.2442 63.5158 -174.8559 -53.921 -179.0386 -57.4103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 0.000000 2.884278 0.000000 2.429160 1.532874 0.000000 2.429140 1.532940 2.508700 0.000000 1.427066 2.514276 1.523895 2.874486 0.000000 1.427074 2.514557 2.874725 1.523893 2.368200 0.000000 4.266766 1.526065 2.523241 2.523177 3.869536 3.869647 0.000000 3.306769 1.098210 2.147944 2.147889 2.788962 2.789293 2.137893 0.000000 3.371905 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0.00007 -0.08044 -0.13336 -0.00001 0.02352 0.01034 0.00002 -0.00007 -0.00017 -0.00018 0.00001 -0.00018 -0.00032 0.00081 0.03994 -0.00329 0.09951 -0.01372 -0.08335 -0.02153 0.02723 0.01761 0.08662 -0.03026 0.11230 0.10162 0.07332 0.14805 -0.04006 0.09922 -0.04582 -0.10225 0.02265 0.01378 -0.01235 -0.01982 -0.02486 0.00521 0.00907 0.08720 -0.01034 0.03903 -0.04985 0.00826 -0.06917 0.06461 -0.00654 0.00108 -0.03208 -0.02728 0.03539 0.04578 -0.03212 0.00307 -0.03361 0.00842 -0.09381 -0.06758 -0.03324 -0.09795 0.01328 -0.02813 -0.04705 -0.01767 0.04900 -0.05626 -0.03925 -0.01913 -0.07338 0.00037 -0.03580 -0.15521 0.02250 -0.14254 0.08677 0.05153 0.22938 0.26673 -0.01488 0.35871 0.24731 -0.31631 0.72402 0.24187 0.55908 -0.28362 0.36221 0.36959 0.17597 -0.69560 0.31561 0.01667 -0.06055 0.01873 -0.00207 0.00794 0.00804 -0.00052 0.00009 -0.00138 -0.00001 -0.00011 0.00129 -0.00025 -0.00098 0.00055 0.00341 -0.00298 -0.00155 -0.00733 0.01787 -0.00075 -0.02202 -0.01440 0.00294 0.00446 0.05292 -0.00178 0.06859 0.06132 0.04895 0.11206 -0.04999 0.09235 -0.02844 -0.09810 0.03199 0.04077 0.01067 -0.54655 -0.43802 0.09348 0.06407 0.52646 0.46784 0.28511 -0.67676 0.25912 -0.95684 0.98684 0.13437 -0.56351 -0.64986 -0.61556 0.80036 0.81430 -0.31344 -0.21971 -0.20018 0.06809 -0.02864 -0.69588 -0.56261 -0.48880 0.57761 0.09136 -0.84570 -0.18972 0.69200 -0.36105 -0.64124 0.28042 0.28961 -0.34277 -0.98893 -0.43291 -0.66138 0.46745 -0.48492 -0.17894 -0.39279 -1.19653 0.36650 -0.57830 -0.39192 0.70642 -1.47146 -0.61038 -1.02853 0.26949 -0.77698 -0.92245 -0.60933 0.66845 0.00938 -0.10792 0.12214 -0.07327 0.05480 -0.04723 -0.12081 0.02141 0.04451 0.00263 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13228 0.85949 0.94138 0.87626 1.24314 0.95112 1.25946 0.42091 0.11117 0.41909 1.17429 0.81419 0.72526 0.51895 0.86543 0.86268 0.90372 0.02218 0.02163 0.13464 1.17425 0.81421 0.72736 0.59418 0.87443 0.89347 0.91797 0.05781 0.15971 0.19553 1.17425 0.81421 0.72736 0.59419 0.87442 0.89346 0.91796 0.05777 0.15972 0.19558 1.17434 0.81418 0.74517 0.58870 0.88815 0.80446 0.92551 0.10774 0.10077 0.18238 1.17434 0.81418 0.74516 0.58876 0.88815 0.80438 0.92552 0.10774 0.10073 0.18241 1.17423 0.81428 0.72717 0.68570 0.88098 0.92361 0.91742 0.14623 0.22924 0.22569 0.52169 0.27244 0.51725 0.28325 0.51546 0.27509 0.51545 0.27512 0.51726 0.28324 0.52152 0.25685 0.52118 0.30095 0.52117 0.30098 0.52146 0.25697 0.51548 0.27127 0.51454 0.27222 0.51545 0.27132 1.5841 0.0001 1.0590 1.9055 -49.7240 -40.9165 -44.1246 -0.0006 -1.8073 -0.0006 -4.8023 4.0052 0.7971 -0.0006 -1.8073 -0.0006 -1.5881 -0.0010 -1.4732 -8.1783 0.0018 3.8153 -2.7808 0.0008 -0.3319 0.0012 -670.4461 -324.5772 -96.1690 -0.0023 5.5200 0.0022 -0.0011 2.7672 0.0008 -147.2729 -122.6704 -72.5376 -0.0021 7.8809 0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 0.000000 2.964648 0.000000 2.496297 1.551039 0.000000 2.496296 1.551038 2.524464 0.000000 1.471736 2.548763 1.542292 2.915445 0.000000 1.471737 2.548758 2.915442 1.542290 2.424732 0.000000 4.385133 1.542890 2.563965 2.563961 3.926786 3.926779 0.000000 3.339382 1.113005 2.166812 2.166815 2.789391 2.789386 2.169154 0.000000 3.444130 2.199920 1.108780 3.497669 2.179137 3.913844 2.827996 2.498087 0.000000 2.774920 2.182566 1.108513 2.809086 2.174135 3.335540 2.781778 3.084750 1.788596 0.000000 2.774916 2.182560 2.809079 1.108511 3.335535 2.174135 2.781770 3.084747 3.834418 2.639033 0.000000 3.444129 2.199919 3.497670 1.108781 3.913848 2.179134 2.827992 2.498090 4.359063 3.834426 1.788599 0.000000 2.054752 3.519629 2.205394 3.901393 1.103095 3.341371 4.756175 3.819900 2.565892 2.499518 4.132156 4.946484 0.000000 2.121751 2.833562 2.187796 3.330318 1.115415 2.701783 4.266122 2.614382 2.500681 3.098149 4.023580 4.140009 1.804281 0.000000 2.121750 2.833548 3.330306 2.187790 2.701778 1.115412 4.266107 2.614367 4.139995 4.023576 3.098145 2.500675 3.674426 2.497378 0.000000 2.054752 3.519623 3.901392 2.205391 3.341369 1.103093 4.756168 3.819893 4.946481 4.132164 2.499523 2.565885 4.102695 3.674426 1.804278 0.000000 5.022751 2.200958 2.819849 3.531194 4.261813 4.743660 1.106519 2.523849 2.632060 3.124967 3.806338 3.837803 4.979468 4.487585 4.960605 5.668972 0.000000 4.560423 2.193759 2.833395 2.833397 4.242673 4.242672 1.107212 3.098400 3.208370 2.596359 2.596356 3.208373 4.933417 4.821721 4.821711 4.933419 1.788196 0.000000 5.022743 2.200954 3.531195 2.819837 4.743662 4.261797 1.106518 2.523850 3.837807 3.806342 3.124952 2.632046 5.668975 4.960618 4.487563 4.979450 1.789615 1.788199 0.000000 4.3846147 2.1577308 1.5861035 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2189 LenP2D= 8250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.08D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.451752869266 -310.504074591729 -0.052321722463 -310.624644621034 -0.120570029305 -310.625452357899 -0.000807736865 -310.627868814150 -0.002416456251 -310.627917315582 -0.000048501431 -310.627921981305 -0.000004665724 -310.627807725194 0.000114256111 -310.627807850469 -0.000000125276 -310.627807846835 0.000000003634 -310.627807855495 -0.000000008659 -310.627807855766 -0.000000000271 -310.627807855789 -0.000000000023 -310.627807855785 0.000000000003 -310.627807856 14 3.094811908338e+02 -1.389924905266e+03 4.366243709834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10954325. IVT= 46412 IEndB= 46412 NGot= 4160749568 MDV= 4150732812 LenX= 4150732812 LenY= 4150723535 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.23250049e-01 2.99592766e-05 4.16648959e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.027235684 0.000004125 -0.019613749 0.005316571 0.000042140 -0.003468372 0.001396675 -0.000298983 0.002546986 0.001411332 0.000309408 0.002496384 0.005443613 -0.015398585 -0.000428297 0.005409940 0.015437446 -0.000411288 0.002605677 0.000027925 0.002934382 -0.001323600 -0.000010388 0.008831974 0.003631002 -0.006628829 0.002979954 0.000299795 -0.000626484 -0.006849814 0.000303904 0.000617613 -0.006830387 0.003627206 0.006631038 0.002988270 -0.006237528 -0.002211293 -0.003515095 0.001109164 -0.000849853 0.012818327 0.001107341 0.000861858 0.012789757 -0.006183030 0.002129120 -0.003476172 0.004668126 -0.005844477 0.001720823 0.000009959 -0.000002231 -0.007226358 0.004639536 0.005810449 0.001712674 0.027235684 0.006821301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.632818443154 -310.632851217048 -0.000032773894 -310.632856969159 -0.000005752111 -310.632867574546 -0.000010605387 -310.632867680878 -0.000000106332 -310.632867692059 -0.000000011181 -310.632867692193 -0.000000000134 -310.632867692214 -0.000000000021 -310.632867692215 -0.000000000001 -310.632867692 9 3.089938022273e+02 -1.378745995116e+03 4.313717399919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10953075. IVT= 46412 IEndB= 46412 NGot= 4160749568 MDV= 4150732812 LenX= 4150732812 LenY= 4150723535 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= 4465 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 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 -18.749408 -9.933017 -9.933006 -9.903199 -9.890251 -9.890238 -9.882725 -0.920481 -0.732410 -0.682953 -0.631072 -0.565333 -0.544093 -0.496302 -0.421645 -0.413333 -0.400293 -0.388599 -0.383996 -0.345905 -0.333442 -0.324863 -0.307951 -0.305947 -0.279678 -0.269690 -0.244498 -0.192788 0.064634 0.084454 0.101840 0.107463 0.118355 0.131622 0.137351 0.145394 0.149338 0.162637 0.180506 0.192016 0.192807 0.193957 0.195914 0.211050 0.221089 0.233405 0.243972 0.265019 0.280290 0.310717 0.317206 0.323490 0.325503 0.350267 0.361940 0.370652 0.387086 0.394547 0.441921 0.462675 0.472813 0.483378 0.522035 0.566259 0.601217 0.722946 0.809779 0.875179 0.902016 0.919614 0.934156 0.960013 1.000252 1.021203 1.034122 1.067904 1.087787 1.108794 1.114087 1.168888 1.172539 1.184158 1.219310 1.229622 1.363274 1.462733 1.711852 22.445304 22.562882 22.577716 22.643786 22.666478 22.670606 41.533897 29.118252 15.958614 15.959911 15.959761 15.956613 15.957957 15.957058 2.439831 1.418582 1.484899 1.468891 1.494737 1.502503 1.147370 1.113235 1.355173 1.072441 1.124415 1.128319 1.203285 1.135189 1.201750 1.517637 1.141449 1.164964 1.355393 1.942330 2.216343 1.820654 1.059987 1.201114 1.144652 0.995739 1.241451 1.171964 0.981317 1.674321 1.367248 1.249911 1.047817 1.291860 1.370155 1.048023 1.344756 1.097759 1.243201 1.551506 1.246239 1.309260 1.738436 1.709913 1.897422 1.535387 1.805328 1.373507 1.640665 1.620090 1.807338 2.315654 2.670850 2.093101 2.206128 1.972709 1.859100 1.700509 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13241 0.85936 0.94947 0.89650 1.20557 0.93606 1.26260 0.41900 0.14249 0.43532 1.17435 0.81420 0.72418 0.53739 0.85634 0.85334 0.89580 0.01884 0.02256 0.13046 1.17430 0.81423 0.72600 0.61030 0.86421 0.88569 0.91141 0.05830 0.15552 0.19496 1.17430 0.81423 0.72600 0.61030 0.86421 0.88569 0.91141 0.05830 0.15552 0.19496 1.17443 0.81418 0.74410 0.61198 0.87444 0.78650 0.91758 0.10904 0.10442 0.18098 1.17443 0.81418 0.74410 0.61198 0.87445 0.78649 0.91758 0.10905 0.10442 0.18098 1.17427 0.81431 0.72522 0.69994 0.87188 0.91732 0.91193 0.14573 0.23159 0.22531 0.51555 0.29179 0.51178 0.29315 0.51110 0.28389 0.51110 0.28388 0.51178 0.29315 0.51710 0.26504 0.51311 0.31315 0.51311 0.31315 0.51710 0.26504 0.51063 0.27785 0.50980 0.28038 0.51063 0.27785 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.238783 -0.027465 -0.394921 -0.394920 -0.317657 -0.317658 -0.717511 0.192662 0.195073 0.205014 0.205015 0.195072 0.217861 0.173741 0.173742 0.217862 0.211526 0.209822 0.211526 0.00000 6.93213924e-01 2.37134196e-05 3.85183849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7620 0.0001 0.9790 2.0157 -50.1152 -40.9209 -44.1859 -0.0003 -1.6228 0.0000 -5.0412 4.1531 0.8881 -0.0003 -1.6228 0.0000 1.4052 -0.0021 -1.6757 -8.1385 0.0000 3.1726 -2.6070 -0.0006 -0.3359 0.0001 -696.1705 -333.2215 -97.4623 -0.0087 6.5049 -0.0047 0.0009 2.2104 0.0001 -151.0156 -127.3041 -74.4466 -0.0003 8.1224 -0.0020 0 -310.6328677 4.912E-9 1.78E-4 -3.7480054,3.0877474,0.660258,-0.0002141,-1.2064868,-0.0000175 C01 [X(C6H12O1)] 0.6932139 0.0000237 0.3851838 @ -0.000277532 0.000000428 -0.000353038 0.000107370 -0.000000757 0.000107922 -0.000309000 0.000107332 0.000009815 -0.000308541 -0.000107474 0.000011507 0.000496508 -0.000261179 0.000443311 0.000496459 0.000260038 0.000442205 -0.000147147 -0.000000821 -0.000061415 0.000084182 0.000000240 -0.000065411 0.000003811 0.000103150 -0.000086212 -0.000002446 -0.000041156 0.000066294 -0.000002695 0.000041912 0.000065178 0.000003803 -0.000103461 -0.000086830 0.000062818 0.000060789 0.000050925 -0.000108339 0.000016692 -0.000299536 -0.000108716 -0.000016568 -0.000298185 0.000061984 -0.000059858 0.000050425 -0.000051122 0.000094363 -0.000044006 0.000049247 0.000000261 0.000091200 -0.000050645 -0.000093931 -0.000044149 88.06360000000001 Gaussian 09 GINC-KIMIK2032 CBGUSER 000078446 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14913.inp" -scrdir="/scratch/" chk=000078446-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 000078446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000476 0.000179 0.007833 0.002643 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.125940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 327.7475697136 94 216 94 28 28 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 0.000000 2.964647 0.000000 2.496297 1.551039 0.000000 2.496296 1.551039 2.524465 0.000000 1.471735 2.548763 1.542293 2.915445 0.000000 1.471738 2.548758 2.915443 1.542290 2.424732 0.000000 4.385133 1.542891 2.563965 2.563962 3.926786 3.926780 0.000000 3.339382 1.113005 2.166813 2.166816 2.789391 2.789387 2.169155 0.000000 3.444129 2.199919 1.108780 3.497669 2.179137 3.913844 2.827996 2.498086 0.000000 2.774920 2.182566 1.108512 2.809086 2.174135 3.335541 2.781778 3.084750 1.788596 0.000000 2.774916 2.182560 2.809079 1.108510 3.335535 2.174135 2.781770 3.084747 3.834417 2.639033 0.000000 3.444130 2.199920 3.497671 1.108781 3.913848 2.179134 2.827992 2.498091 4.359063 3.834426 1.788598 0.000000 2.054751 3.519628 2.205394 3.901393 1.103095 3.341371 4.756175 3.819900 2.565891 2.499518 4.132156 4.946484 0.000000 2.121751 2.833562 2.187796 3.330319 1.115415 2.701784 4.266122 2.614382 2.500680 3.098150 4.023580 4.140010 1.804280 0.000000 2.121750 2.833548 3.330307 2.187790 2.701778 1.115412 4.266107 2.614368 4.139995 4.023576 3.098145 2.500676 3.674425 2.497378 0.000000 2.054752 3.519623 3.901392 2.205390 3.341368 1.103093 4.756168 3.819893 4.946480 4.132164 2.499522 2.565885 4.102694 3.674425 1.804278 0.000000 5.022751 2.200958 2.819849 3.531195 4.261813 4.743661 1.106519 2.523850 2.632061 3.124967 3.806338 3.837803 4.979469 4.487586 4.960605 5.668972 0.000000 4.560423 2.193759 2.833395 2.833397 4.242673 4.242672 1.107212 3.098400 3.208369 2.596359 2.596356 3.208373 4.933417 4.821721 4.821711 4.933418 1.788196 0.000000 5.022743 2.200954 3.531195 2.819837 4.743662 4.261797 1.106518 2.523849 3.837807 3.806342 3.124952 2.632046 5.668974 4.960618 4.487563 4.979450 1.789615 1.788199 0.000000 C6H12O 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 88.06360000000001 4.3846136 2.1577307 1.5861034 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= 2211 NPrTT= 10914 LenC2= 2189 LenP2D= 8250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.08D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.471025684286 -310.518477546240 -0.047451861954 -310.629332516544 -0.110854970304 -310.629875373497 -0.000542856953 -310.632946367965 -0.003070994468 -310.633004063440 -0.000057695474 -310.633008903480 -0.000004840040 -310.632857473189 0.000151430291 -310.632857630226 -0.000000157037 -310.632857626988 0.000000003237 -310.632857641071 -0.000000014083 -310.632857641914 -0.000000000843 -310.632857641973 -0.000000000059 -310.632857641970 0.000000000003 -310.632857642 14 3.089938635531e+02 -1.378746051860e+03 4.313717609508e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10953047. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10952455. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.08D-15 1.67D-09 XBig12= 5.60D+01 2.36D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.08D-15 1.67D-09 XBig12= 7.15D+00 5.09D-01. 57 vectors produced by pass 2 Test12= 3.08D-15 1.67D-09 XBig12= 2.57D-02 3.62D-02. 57 vectors produced by pass 3 Test12= 3.08D-15 1.67D-09 XBig12= 5.39D-06 3.70D-04. 22 vectors produced by pass 4 Test12= 3.08D-15 1.67D-09 XBig12= 2.81D-10 2.28D-06. 1 vectors produced by pass 5 Test12= 3.08D-15 1.67D-09 XBig12= 7.92D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 251 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.068 0.000 69.111 -0.517 0.000 56.883 98.740 0.000 105.726 2.691 0.000 98.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360.700S 2017-06-13T10:31:30.000+02:00 -18.74940 -9.93302 -9.93300 -9.90320 -9.89025 -9.89024 -9.88272 -0.92048 -0.73241 -0.68295 -0.63107 -0.56533 -0.54409 -0.49630 -0.42164 -0.41333 -0.40029 -0.38860 -0.38400 -0.34590 -0.33344 -0.32486 -0.30795 -0.30595 -0.27968 -0.26969 -0.24450 -0.19279 0.06464 0.08445 0.10184 0.10746 0.11836 0.13162 0.13735 0.14539 0.14934 0.16264 0.18051 0.19202 0.19281 0.19396 0.19591 0.21105 0.22109 0.23341 0.24397 0.26502 0.28029 0.31072 0.31721 0.32349 0.32551 0.35027 0.36194 0.37066 0.38709 0.39455 0.44192 0.46268 0.47281 0.48338 0.52204 0.56627 0.60121 0.72295 0.80978 0.87518 0.90202 0.91961 0.93416 0.96001 1.00026 1.02121 1.03413 1.06790 1.08779 1.10879 1.11409 1.16889 1.17254 1.18416 1.21931 1.22962 1.36327 1.46273 1.71185 22.44530 22.56288 22.57772 22.64379 22.66648 22.67061 41.53390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.238786 -0.027446 -0.394920 -0.394919 -0.317649 -0.317650 -0.717507 0.192654 0.195074 0.205010 0.205011 0.195073 0.217859 0.173733 0.173734 0.217860 0.211525 0.209818 0.211525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.238786 0.165209 0.005164 0.005165 0.073943 0.073944 -0.084639 0.00000 6.85733167e-01 -3.90982100e-07 3.98342216e-01 7.00679277e+01 5.05590388e-05 6.91107837e+01 -5.17279064e-01 2.99997437e-05 5.68833364e+01 0.0005 0.0008 0.0010 2.9647 17.5957 20.9626 152.9169 201.6032 232.6062 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 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 152.9166 201.6001 232.5971 296.9054 326.9143 390.8558 432.0002 459.7536 575.5395 770.6704 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