Gaussian 09 GINC-KIMIK2125 CBGUSER 000075484 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,3,1,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OOOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s1;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9318.inp" -scrdir="/scratch/" chk=000075484.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 000075484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 12 12 12 6 16 11 12 8 17 11 6 7 11 8 9 13 10 10 14 15 18 19 20 1.3641 0.9701 1.3674 1.4316 1.3624 0.973 1.2369 1.3948 1.3949 1.4566 1.3948 1.3949 1.0868 1.3949 1.3949 1.0861 1.0866 1.094 1.094 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 8 6 6 7 1 1 5 5 5 9 3 3 6 7 7 10 8 8 9 2 2 4 2 2 2 18 18 19 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 16 12 17 7 11 11 5 8 8 9 13 13 6 10 10 10 14 14 9 15 15 4 5 5 18 19 20 19 20 20 110.865 116.7789 108.3076 120.005 120.9355 119.0595 120.318 119.6859 119.9961 119.9971 121.8307 118.1664 120.6276 119.3651 120.0073 120.0005 120.0222 119.9769 119.994 120.3713 119.6347 124.1514 111.4924 124.3562 110.1607 110.153 108.1429 110.6933 108.8147 108.8149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 11 11 11 17 17 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 13 13 3 3 6 6 7 7 14 14 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 11 11 12 12 12 8 8 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 8 4 5 18 19 20 6 10 1 8 1 8 9 13 9 13 2 4 2 4 3 10 3 10 10 14 10 14 9 15 9 15 8 15 8 15 -4.2288 175.6981 -0.0115 -179.9406 61.1483 -61.2445 179.954 0.0189 179.9802 179.9314 0.0047 -0.0985 179.9748 -0.0091 179.1006 -179.9798 -0.87 149.9629 -29.9661 -30.0668 150.0043 0.0332 -179.9278 179.9604 -0.0006 0.0094 179.7991 -179.1326 0.657 -179.9606 0.073 0.0009 -179.9655 -0.0053 179.9613 -179.7951 0.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3681 LenP2D= 13039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.09D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01029 0.01268 0.01798 0.02006 0.02125 0.02154 0.02156 0.02157 0.02158 0.02161 0.02163 0.02180 0.02205 0.04045 0.07523 0.10284 0.10775 0.14946 0.15553 0.15973 0.16000 0.16012 0.16091 0.16681 0.18858 0.21468 0.22164 0.23463 0.24603 0.24662 0.25025 0.25824 0.26807 0.30204 0.34345 0.34365 0.34502 0.35192 0.35245 0.35275 0.37456 0.39564 0.41607 0.42751 0.45109 0.46126 0.46518 0.46731 0.51388 0.52656 0.53392 0.54950 0.67380 0.80296 RFO step: Lambda=-1.86544466D-06. 1 2 3 0.00213787 0.00000288 0.00000000 0.00000153 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.62513 1.93336 2.60685 2.80600 2.63486 1.88076 2.42061 2.69469 2.69456 2.77491 2.68929 2.65441 2.06540 2.65348 2.68620 2.06796 2.06755 2.08328 2.08325 2.07575 1.87793 2.02427 1.89087 2.08313 2.04396 2.15609 2.16838 2.01645 2.09836 2.09055 2.07451 2.11812 2.08107 2.10940 2.09272 2.10860 2.09400 2.08058 2.09301 2.07242 2.11776 2.12360 2.00763 2.15196 1.92160 1.92217 1.82416 1.90825 1.94324 1.94325 -0.00056 3.14151 0.00273 -3.13952 1.05340 -1.05217 -3.14113 -0.00033 3.14138 -3.14105 0.00004 0.00231 -3.13979 -0.00025 -3.14158 3.13946 -0.00187 -3.14144 -0.00052 0.00199 -3.14027 0.00028 -3.14143 -3.14085 0.00062 -0.00019 -3.14087 3.14113 0.00045 3.14040 -0.00027 -0.00107 3.14144 0.00086 3.14152 3.14154 -0.00099 -0.00005 0.00020 -0.00013 0.00002 0.00018 0.00013 0.00042 -0.00021 -0.00006 -0.00014 0.00000 -0.00008 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00013 0.00012 0.00016 0.00011 -0.00046 0.00035 -0.00019 0.00019 0.00000 -0.00007 0.00000 0.00006 -0.00002 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00005 0.00025 -0.00029 0.00003 -0.00004 0.00006 -0.00003 -0.00002 0.00000 -0.00006 -0.00010 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00002 -0.00008 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00011 -0.00032 0.00028 0.00015 0.00010 0.00009 -0.00016 -0.00017 -0.00001 0.00009 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00063 -0.00004 0.00016 -0.00008 -0.00021 0.00030 -0.00024 0.00007 0.00017 0.00001 -0.00010 0.00010 0.00003 0.00007 -0.00010 0.00003 -0.00003 0.00001 -0.00002 -0.00004 0.00007 -0.00004 -0.00005 0.00010 0.00006 -0.00001 -0.00003 -0.00005 0.00001 0.00001 -0.00018 -0.00026 -0.00005 0.00046 -0.00016 -0.00013 -0.00012 0.00028 0.00009 -0.00041 -0.00034 -0.00064 -0.00056 0.00025 0.00020 0.00049 0.00044 0.00007 0.00059 -0.00017 0.00035 0.00004 0.00023 -0.00003 0.00016 0.00001 -0.00001 0.00006 0.00004 0.00029 0.00012 0.00010 -0.00007 -0.00019 -0.00001 -0.00016 0.00001 -0.00054 0.00162 -0.00111 -0.00011 0.00014 0.00003 0.00120 0.00023 0.00016 -0.00044 0.00024 0.00000 0.00003 -0.00004 0.00033 0.00004 0.00007 0.00006 0.00003 0.00011 0.00038 0.00059 0.00049 0.00053 -0.00114 0.00061 -0.00008 0.00050 -0.00042 -0.00032 0.00024 0.00007 -0.00016 0.00012 0.00004 -0.00003 0.00012 -0.00009 0.00020 -0.00008 -0.00012 0.00011 0.00127 -0.00138 -0.00005 -0.00008 0.00016 -0.00012 0.00000 0.00010 -0.00196 -0.00272 -0.00166 -0.00007 0.00108 0.00131 0.00114 -0.00078 -0.00083 -0.00054 0.00025 -0.00038 0.00041 -0.00022 -0.00059 -0.00039 -0.00076 -0.00208 -0.00046 -0.00192 -0.00029 0.00046 0.00051 -0.00027 -0.00022 0.00016 -0.00043 0.00053 -0.00005 0.00020 -0.00005 0.00015 -0.00010 -0.00012 0.00014 0.00046 0.00072 -0.00042 0.00130 -0.00084 0.00003 0.00024 0.00011 0.00104 0.00006 0.00015 -0.00034 0.00022 0.00001 0.00002 0.00001 0.00031 0.00004 0.00006 0.00005 0.00003 0.00008 -0.00025 0.00055 0.00065 0.00045 -0.00136 0.00091 -0.00032 0.00057 -0.00025 -0.00031 0.00014 0.00017 -0.00013 0.00019 -0.00007 0.00000 0.00009 -0.00009 0.00018 -0.00012 -0.00005 0.00007 0.00122 -0.00128 0.00001 -0.00009 0.00013 -0.00016 0.00001 0.00011 -0.00215 -0.00298 -0.00171 0.00039 0.00092 0.00117 0.00101 -0.00050 -0.00074 -0.00095 -0.00008 -0.00102 -0.00015 0.00003 -0.00039 0.00010 -0.00031 -0.00201 0.00013 -0.00209 0.00005 0.00050 0.00074 -0.00030 -0.00006 0.00017 -0.00044 0.00059 -0.00002 0.00049 0.00007 0.00025 -0.00017 -0.00031 0.00012 0.00030 0.00073 2.62471 1.93465 2.60601 2.80604 2.63509 1.88087 2.42166 2.69476 2.69471 2.77456 2.68952 2.65442 2.06542 2.65349 2.68651 2.06800 2.06761 2.08333 2.08328 2.07582 1.87767 2.02482 1.89152 2.08358 2.04260 2.15700 2.16806 2.01702 2.09811 2.09025 2.07465 2.11829 2.08094 2.10959 2.09265 2.10860 2.09409 2.08049 2.09318 2.07230 2.11771 2.12367 2.00884 2.15067 1.92161 1.92208 1.82429 1.90809 1.94325 1.94336 -0.00271 3.13853 0.00102 -3.13913 1.05432 -1.05100 -3.14012 -0.00083 3.14065 3.14118 -0.00004 0.00128 -3.13994 -0.00023 3.14121 3.13956 -0.00219 3.13973 -0.00039 -0.00009 -3.14022 0.00078 -3.14069 -3.14115 0.00057 -0.00003 -3.14131 -3.14146 0.00044 3.14090 -0.00020 -0.00082 3.14127 0.00055 -3.14155 -3.14135 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000463 0.000110 0.006320 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.022174e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 12 12 12 6 16 11 12 8 17 11 6 7 11 8 9 13 10 10 14 15 18 19 20 1.3892 1.0231 1.3795 1.4849 1.3943 0.9953 1.2809 1.426 1.4259 1.4684 1.4231 1.4047 1.093 1.4042 1.4215 1.0943 1.0941 1.1024 1.1024 1.0984 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 6 11 8 6 6 7 1 1 5 5 5 9 3 3 6 7 7 10 8 8 9 2 2 4 2 2 2 18 18 19 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 16 12 17 7 11 11 5 8 8 9 13 13 6 10 10 10 14 14 9 15 15 4 5 5 18 19 20 19 20 20 107.5972 115.9823 108.3389 119.3546 117.1103 123.535 124.2391 115.5339 120.227 119.7799 118.8607 121.3594 119.2364 120.8598 119.9038 120.8141 119.9775 119.2084 119.9205 118.7408 121.3387 121.6733 115.0285 123.2982 110.0993 110.1324 104.5169 109.3348 111.3393 111.3398 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 16 16 12 12 11 11 11 17 17 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 13 13 3 3 6 6 7 7 14 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 11 11 12 12 12 8 8 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 8 4 5 18 19 20 6 10 1 8 1 8 9 13 9 13 2 4 2 4 3 10 3 10 10 14 10 14 9 15 9 15 8 15 8 -0.0321 179.9954 0.1565 -179.8815 60.3554 -60.2851 -179.9736 -0.0189 179.988 180.0311 0.0023 0.1321 -179.8967 -0.0146 180.0005 179.8776 -0.1073 180.0087 -0.03 0.1143 -179.9244 0.0162 -179.9906 -179.9575 0.0358 -0.011 -179.9584 -180.0265 0.0261 179.9319 -0.0158 -0.0613 179.9911 0.0494 -180.0044 -180.0028 -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 = -0.0001|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,3,1,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OOOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s1;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.084693 0.000000 2.764450 5.922957 0.000000 2.728481 2.301912 5.211257 0.000000 2.393195 2.334715 3.664545 2.384365 0.000000 1.364126 3.583205 2.395344 2.933242 1.394832 0.000000 3.663951 2.713673 4.152031 3.564707 1.394883 2.416026 0.000000 2.385521 4.705334 1.362412 4.306270 2.415806 1.394755 2.789675 0.000000 4.153883 4.082368 3.654811 4.759010 2.415948 2.789771 1.394853 2.415983 0.000000 3.658974 4.904560 2.380295 5.056411 2.789699 2.416012 2.416010 1.394913 1.394908 0.000000 2.833145 1.367398 4.876452 1.236933 1.456591 2.481148 2.457864 3.756233 3.741004 4.246162 0.000000 5.036619 1.431572 7.185463 2.718712 3.662910 4.808460 4.121271 6.032648 5.500691 6.321611 2.383926 0.000000 4.562081 2.449797 5.238247 3.856753 2.173942 3.412857 1.086834 3.876042 2.134949 3.388177 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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 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 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 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 1.13214 0.85963 0.93596 0.88045 1.13469 1.06706 1.30548 0.31497 0.29736 0.51613 1.13231 0.85935 0.94875 0.87281 1.00912 1.20595 1.23831 0.15184 0.38238 0.43727 1.13224 0.85949 0.94730 0.88549 1.15243 1.02318 1.30871 0.38349 0.20769 0.51628 1.13246 0.85924 0.96720 0.86538 1.29239 1.06491 1.04612 0.43260 0.24619 0.36993 1.17416 0.81390 0.74892 0.40029 0.88812 0.94012 0.85700 -0.09081 -0.12302 0.24706 1.17427 0.81387 0.76616 0.29313 0.96252 0.78317 0.85181 0.07588 0.05727 0.20217 1.17433 0.81402 0.75181 0.54256 0.94876 0.91905 0.76802 0.10992 0.08676 0.23051 1.17430 0.81398 0.77365 0.25514 0.83978 0.90726 0.84545 0.04047 -0.02951 0.19888 1.17435 0.81415 0.75266 0.50312 0.91693 0.94324 0.77487 -0.06113 0.14258 0.24592 1.17433 0.81409 0.75385 0.51799 0.95683 0.90687 0.77690 0.14840 0.04597 0.23598 1.17451 0.81382 0.80229 0.22295 0.90898 0.82482 0.75887 0.06543 0.10537 0.15331 1.17428 0.81435 0.75143 0.65788 0.70357 0.97607 0.98870 0.05909 0.19083 0.19841 0.51600 0.22167 0.51937 0.24333 0.51402 0.22570 0.47163 0.13665 0.48407 0.13378 0.51413 0.24618 0.51385 0.24244 0.51533 0.24320 2.7032 1.2411 -0.8489 3.0933 -61.7647 -65.3605 -71.8178 1.3576 -2.7091 3.6730 4.5496 0.9538 -5.5034 1.3576 -2.7091 3.6730 65.4819 4.3796 0.9910 -19.9308 16.5275 -7.0725 1.5308 -3.9349 -2.9892 4.6636 -1791.8244 -626.8743 -105.4811 12.1813 -32.7722 12.3795 11.4728 6.4148 -3.5663 -406.4498 -345.9305 -141.4639 9.3290 -4.9166 5.4349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,3,1,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OOOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s1;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.256703 0.000000 2.703153 6.103082 0.000000 2.579879 2.323666 5.091015 0.000000 2.488423 2.402753 3.736323 2.421220 0.000000 1.389159 3.694137 2.430559 2.828452 1.425970 0.000000 3.763795 2.840433 4.235661 3.723154 1.425900 2.461723 0.000000 2.378930 4.872419 1.394305 4.251445 2.470196 1.423114 2.841431 0.000000 4.209090 4.244178 3.728198 4.869826 2.448632 2.822679 1.404653 2.446111 0.000000 3.676047 5.089924 2.433980 5.088123 2.841063 2.447323 2.457492 1.404163 1.421478 0.000000 2.881116 1.379486 4.899061 1.280934 1.468418 2.469425 2.550075 3.786793 3.818620 4.307758 0.000000 5.153074 1.484873 7.328544 2.713640 3.759393 4.898852 4.325290 6.189977 5.728837 6.534257 2.429522 0.000000 4.654994 2.503472 5.328491 4.054040 2.175369 3.446166 1.092962 3.934323 2.183002 3.455259 2.777517 3.918646 0.000000 5.302808 4.907785 4.606599 5.844458 3.442409 3.916942 2.169487 3.431054 1.094318 2.176306 4.713909 6.375916 2.520264 0.000000 4.533825 6.164604 2.656100 6.153541 3.935073 3.431808 3.453636 2.155498 2.198955 1.094100 5.401312 7.618087 4.369257 2.524614 0.000000 1.023089 3.689356 3.717660 1.678622 2.509058 1.958525 3.922365 3.232556 4.667560 4.402068 2.335605 4.365178 4.635813 5.749157 5.351967 0.000000 2.148008 6.072389 0.995256 4.705271 3.841773 2.420820 4.638547 1.951373 4.397484 3.242924 4.765885 7.159540 5.709543 5.365753 3.617104 3.158287 0.000000 5.166738 2.131964 7.470833 2.696285 4.098036 5.087179 4.813782 6.419527 6.186090 6.882183 2.725969 1.102426 4.517451 6.890836 7.966112 4.315291 7.219190 0.000000 5.165573 2.132365 7.472367 2.693749 4.099459 5.088129 4.817158 6.421747 6.190284 6.885950 2.725966 1.102406 4.521204 6.895943 7.970293 4.312553 7.219628 1.798720 0.000000 6.132769 2.056479 8.148077 3.779197 4.459138 5.726704 4.725100 6.928894 6.112005 7.090143 3.301048 1.098438 4.079811 6.599914 8.145265 5.401411 8.066306 1.817474 1.817463 0.000000 1.8525428 0.6292160 0.4711148 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3673 LenP2D= 12937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.46D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.569415755028 -609.645333085875 -0.075917330847 -609.721656391792 -0.076323305917 -609.180399704287 0.541256687504 -609.744498152004 -0.564098447717 -609.796609284432 -0.052111132427 -609.798736915371 -0.002127630939 -609.799072561723 -0.000335646352 -609.799081076558 -0.000008514835 -609.799086062643 -0.000004986086 -609.799064054170 0.000022008473 -609.799064090463 -0.000000036293 -609.799064117399 -0.000000026937 -609.799064163305 -0.000000045906 -609.799064169427 -0.000000006122 -609.799064169542 -0.000000000114 -609.799064169556 -0.000000000014 -609.799064169551 0.000000000005 -609.799064170 18 6.079217747323e+02 -2.817591881174e+03 9.051887918909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 4160749568 MDV= 4117275001 LenX= 4117275001 LenY= 4117256064 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06352872e+00 4.88306024e-01 -3.33987279e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.033230599 -0.022928859 -0.007894284 -0.007650868 0.017131332 -0.005004720 -0.022812989 -0.005340659 -0.002174498 0.017372925 -0.041801337 0.006659002 0.008237231 0.014830538 -0.001110107 0.014851367 0.004465813 0.004729352 -0.002131405 0.022509672 0.000506945 -0.003510738 0.010648428 0.000955452 0.002567693 0.008145224 0.001797078 -0.008887039 0.004756308 -0.000538052 -0.014903211 0.023823445 -0.005782782 0.021878016 -0.002717909 0.000412834 0.006367566 -0.001436342 -0.000923781 -0.001356368 0.005234571 0.000682448 -0.006140795 -0.002561588 -0.000680575 0.022629646 -0.008873758 0.007743856 0.002170965 -0.019731274 -0.001352951 0.002616762 -0.007206971 -0.000649895 0.003789391 -0.004783721 0.005090690 -0.001857550 0.005837087 -0.002466013 0.041801337 0.012058553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.822349156456 -609.822381585818 -0.000032429363 -609.822369956241 0.000011629578 -609.822383429250 -0.000013473009 -609.822383928483 -0.000000499233 -609.822383958962 -0.000000030479 -609.822383961825 -0.000000002863 -609.822383961956 -0.000000000131 -609.822383961967 -0.000000000011 -609.822383961969 -0.000000000002 -609.822383962 10 6.070571879094e+02 -2.796143098387e+03 8.950690790740e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 4160749568 MDV= 4117275001 LenX= 4117275001 LenY= 4117256064 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= 9316 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 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 -18.828003 -18.797370 -18.792092 -18.783314 -10.050516 -9.984402 -9.974242 -9.965168 -9.937838 -9.918537 -9.918004 -9.915197 -1.030702 -0.991160 -0.965540 -0.943970 -0.790063 -0.717788 -0.680764 -0.669799 -0.602199 -0.565322 -0.541796 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2.879238 2.875491 2.904706 2.567858 2.899724 3.038106 2.973807 2.508010 2.662684 2.726852 2.870662 2.845099 2.963232 2.761916 2.915912 2.819771 2.898618 5.071165 5.220354 5.277535 5.121365 57.410681 57.403000 57.393293 57.405713 57.405514 57.394992 57.395565 57.381759 105.848607 105.846021 105.845321 105.839710 6.070571879094D+02 PT708.400S 2017-06-10T09:46:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.443867 -0.238093 -0.416302 -0.276402 0.144272 0.019743 -0.345748 0.180596 -0.206701 -0.331213 0.169652 -0.514594 0.262330 0.237304 0.260277 0.391719 0.382149 0.239695 0.243708 0.241475 0.00000 -9.98440 -9.97424 -9.96517 -9.93784 -9.91854 -9.91800 -9.91520 -1.03070 -0.99116 -0.96554 -0.94397 -0.79006 -0.71779 -0.68076 -0.66980 -0.60220 -0.56532 -0.54180 -0.50629 -0.48564 -0.46403 -0.44176 -0.43960 -0.42595 -0.41553 -0.39457 -0.39199 -0.36618 -0.36001 -0.35183 -0.32665 -0.31711 -0.31593 -0.30916 -0.29581 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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 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 -18.82800 -18.79737 -18.79209 -18.78331 -10.05052 -9.98440 -9.97424 -9.96517 -9.93784 -9.91854 -9.91800 -9.91520 -1.03070 -0.99116 -0.96554 -0.94397 -0.79006 -0.71779 -0.68076 -0.66980 -0.60220 -0.56532 -0.54180 -0.50629 -0.48564 -0.46403 -0.44176 -0.43960 -0.42595 -0.41553 -0.39457 -0.39199 -0.36618 -0.36001 -0.35183 -0.32665 -0.31711 -0.31593 -0.30916 -0.29581 -0.27691 -0.25347 -0.22951 -0.19414 -0.09579 -0.03225 -0.00211 0.02561 0.03977 0.07979 0.10118 0.10978 0.12133 0.13395 0.14637 0.15579 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-0.01855 -0.01344 0.03737 0.01288 0.00603 0.00203 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 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 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 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 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 1.13226 0.85951 0.94025 0.90369 1.15431 1.03305 1.27766 0.35749 0.28789 0.51861 1.13238 0.85930 0.95131 0.89180 0.97757 1.18338 1.26030 0.16056 0.38318 0.46684 1.13230 0.85945 0.94825 0.89992 1.14611 1.00381 1.30729 0.39470 0.21812 0.52374 1.13248 0.85925 0.96293 0.88528 1.28345 1.03791 1.06687 0.46696 0.22504 0.42260 1.17423 0.81396 0.74505 0.44601 0.86984 0.92359 0.85429 -0.08324 -0.16857 0.26537 1.17438 0.81389 0.76488 0.35670 0.94833 0.77901 0.82123 0.07857 0.03529 0.21144 1.17437 0.81406 0.75069 0.56435 0.94299 0.90895 0.76112 0.09990 0.11052 0.23318 1.17438 0.81401 0.77193 0.29928 0.83585 0.88725 0.83182 0.03208 -0.04319 0.20607 1.17438 0.81419 0.75239 0.51679 0.90659 0.93663 0.77067 -0.05695 0.13223 0.25080 1.17437 0.81413 0.75355 0.53699 0.95065 0.89916 0.76815 0.14246 0.04255 0.24293 1.17460 0.81384 0.80298 0.23261 0.88884 0.82481 0.73726 0.03351 0.07645 0.17230 1.17437 0.81430 0.75281 0.67748 0.68318 0.96088 0.98292 0.07094 0.17930 0.20123 0.51200 0.22217 0.51501 0.25270 0.51039 0.23383 0.43843 0.15800 0.46993 0.14082 0.50933 0.24370 0.50931 0.24362 0.51253 0.24933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.464711 -0.266616 -0.433682 -0.342770 0.159456 0.016300 -0.360129 0.190528 -0.197735 -0.324929 0.242778 -0.497402 0.265832 0.232287 0.255783 0.403571 0.389245 0.246978 0.247077 0.238139 0.00000 1.16304289e+00 5.79158669e-01 -2.51700902e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9562 1.4721 -0.0640 3.3030 -60.7220 -66.3258 -71.5118 -0.0145 -0.4942 0.0454 5.4645 -0.1392 -5.3253 -0.0145 -0.4942 0.0454 77.2365 2.9002 8.5797 -21.0091 16.2489 0.7250 3.7623 -6.8497 4.0294 -1.3596 -1823.0398 -662.6852 -80.0103 -9.2038 20.8013 19.5514 -6.2679 31.9904 -7.7717 -433.1960 -357.3159 -145.8862 -2.3332 10.8726 0.4852 0 -609.822384 5.485E-9 1.211E-4 4.0627502,-0.1035213,-3.9592289,-0.0107849,-0.3673952,0.0337846 C01 [X(C8H8O4)] 1.1630429 0.5791587 -0.0251701 @ -0.000113377 0.000024762 0.000024706 -0.000050660 -0.000233145 -0.000061809 -0.000044000 -0.000039993 -0.000028234 -0.000044614 -0.000435670 -0.000010349 -0.000039600 0.000083691 -0.000091089 0.000150294 -0.000087180 0.000072156 -0.000110987 0.000034958 0.000003733 0.000009552 0.000228403 0.000021361 0.000062073 -0.000056812 -0.000090569 0.000055347 0.000023945 0.000059594 -0.000102868 0.000570035 0.000180738 0.000025424 0.000123402 0.000001061 -0.000002105 -0.000035241 -0.000007102 -0.000000556 -0.000006669 0.000024123 0.000001732 -0.000031369 -0.000015962 0.000206432 0.000037185 -0.000088834 -0.000016052 -0.000159902 0.000000166 0.000019473 -0.000004106 0.000028016 -0.000021396 -0.000011329 -0.000019863 0.000015887 -0.000024963 -0.000001846 160.08319999999998 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,3,1,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OOOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s1;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000075484 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,3,1,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OOOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s1;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12149.inp" -scrdir="/scratch/" chk=000075484-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 000075484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000565 0.000122 0.008309 0.002743 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.692008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.1944277383 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,3,1,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OOOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s1;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.256703 0.000000 2.703153 6.103083 0.000000 2.579879 2.323666 5.091015 0.000000 2.488423 2.402753 3.736324 2.421219 0.000000 1.389159 3.694137 2.430559 2.828452 1.425970 0.000000 3.763795 2.840433 4.235662 3.723153 1.425901 2.461723 0.000000 2.378930 4.872420 1.394305 4.251446 2.470197 1.423114 2.841431 0.000000 4.209091 4.244178 3.728198 4.869826 2.448632 2.822680 1.404652 2.446112 0.000000 3.676047 5.089924 2.433981 5.088123 2.841063 2.447324 2.457492 1.404163 1.421478 0.000000 2.881116 1.379487 4.899061 1.280933 1.468418 2.469425 2.550076 3.786794 3.818621 4.307758 0.000000 5.153074 1.484872 7.328544 2.713640 3.759392 4.898851 4.325290 6.189978 5.728837 6.534257 2.429522 0.000000 4.654994 2.503472 5.328491 4.054039 2.175369 3.446166 1.092961 3.934323 2.183001 3.455259 2.777518 3.918646 0.000000 5.302808 4.907785 4.606599 5.844458 3.442409 3.916943 2.169487 3.431055 1.094318 2.176306 4.713909 6.375916 2.520264 0.000000 4.533825 6.164604 2.656100 6.153540 3.935073 3.431809 3.453636 2.155498 2.198955 1.094100 5.401312 7.618086 4.369257 2.524614 0.000000 1.023089 3.689356 3.717660 1.678622 2.509058 1.958524 3.922365 3.232556 4.667560 4.402068 2.335604 4.365178 4.635812 5.749157 5.351966 0.000000 2.148007 6.072389 0.995256 4.705271 3.841772 2.420819 4.638546 1.951373 4.397484 3.242924 4.765885 7.159539 5.709542 5.365753 3.617103 3.158287 0.000000 5.166737 2.131964 7.470833 2.696285 4.098036 5.087178 4.813782 6.419527 6.186090 6.882182 2.725969 1.102427 4.517450 6.890835 7.966111 4.315291 7.219189 0.000000 5.165573 2.132365 7.472367 2.693748 4.099458 5.088128 4.817158 6.421747 6.190284 6.885950 2.725965 1.102406 4.521203 6.895942 7.970293 4.312553 7.219628 1.798721 0.000000 6.132769 2.056478 8.148077 3.779197 4.459138 5.726704 4.725100 6.928894 6.112005 7.090143 3.301048 1.098437 4.079812 6.599914 8.145265 5.401411 8.066305 1.817474 1.817463 0.000000 C8H8O4 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 0 160.08319999999998 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,3,1,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20OOOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s1;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.8525426 0.6292159 0.4711147 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= 3916 NPrTT= 20376 LenC2= 3673 LenP2D= 12937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.46D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.607797450331 -609.675497743666 -0.067700293336 -609.744002332077 -0.068504588411 -609.198348701485 0.545653630592 -609.766698029151 -0.568349327666 -609.818700918166 -0.052002889015 -609.821915457772 -0.003214539606 -609.822335083919 -0.000419626147 -609.822347300591 -0.000012216672 -609.822355298258 -0.000007997668 -609.822356386151 -0.000001087893 -609.822374762785 -0.000018376634 -609.822374805177 -0.000000042392 -609.822374825415 -0.000000020239 -609.822374869634 -0.000000044219 -609.822374875991 -0.000000006357 -609.822374876051 -0.000000000061 -609.822374876084 -0.000000000032 -609.822374876084 0.000000000000 -609.822374876 19 6.070572169334e+02 -2.796143071892e+03 8.950690523443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 3.48D+02 1.25D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 1.14D+02 2.76D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 8.66D-01 1.15D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 3.23D-04 2.22D-03. 47 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 5.19D-08 3.08D-05. 10 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 9.28D-12 3.41D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.19D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.041 1.299 116.522 0.027 0.002 45.552 273.419 -6.489 279.267 0.110 -0.024 65.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.800S 2017-06-10T09:51:41.000+02:00 -18.82800 -18.79737 -18.79209 -18.78331 -10.05052 -9.98440 -9.97424 -9.96517 -9.93784 -9.91853 -9.91800 -9.91519 -1.03070 -0.99116 -0.96554 -0.94397 -0.79006 -0.71779 -0.68076 -0.66980 -0.60220 -0.56532 -0.54180 -0.50629 -0.48564 -0.46403 -0.44176 -0.43960 -0.42595 -0.41553 -0.39457 -0.39199 -0.36618 -0.36001 -0.35183 -0.32665 -0.31711 -0.31593 -0.30916 -0.29581 -0.27691 -0.25347 -0.22951 -0.19415 -0.09579 -0.03226 -0.00212 0.02561 0.03977 0.07979 0.10118 0.10977 0.12133 0.13395 0.14637 0.15579 0.16129 0.16313 0.16773 0.19516 0.21146 0.21235 0.22327 0.23444 0.23857 0.25782 0.25806 0.27534 0.29479 0.29849 0.30144 0.32736 0.34097 0.35159 0.37317 0.37858 0.38473 0.39028 0.39618 0.40661 0.41081 0.43883 0.44272 0.46279 0.47693 0.49789 0.51512 0.52631 0.54294 0.59774 0.61042 0.63497 0.66320 0.68204 0.68520 0.71484 0.71902 0.73929 0.76548 0.79514 0.80410 0.82865 0.86574 0.89914 0.91407 0.95005 0.96884 0.98712 1.01806 1.02584 1.03269 1.06922 1.08620 1.09017 1.12978 1.14049 1.16677 1.21452 1.26473 1.42695 1.63015 1.71290 1.72921 1.75569 22.22748 22.48769 22.49729 22.54198 22.58854 22.64901 22.66907 22.76244 41.48646 41.52103 41.52875 41.53334 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 O O O O C C C C C C C C H H H H H H H H -0.464704 -0.266614 -0.433685 -0.342756 0.159487 0.016232 -0.360126 0.190556 -0.197743 -0.324927 0.242766 -0.497415 0.265835 0.232290 0.255781 0.403573 0.389243 0.246980 0.247085 0.238141 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 O C C C C C C C C -0.061131 -0.266614 -0.044441 -0.342756 0.159487 0.016232 -0.094291 0.190556 0.034547 -0.069146 0.242766 0.234792 0.00000 -1.17692759e+00 5.50957872e-01 1.08002936e-03 1.48041004e+02 1.29947689e+00 1.16521680e+02 2.67658340e-02 1.82338033e-03 4.55515875e+01 -8.2991 -0.0012 -0.0006 -0.0006 5.8154 11.3443 71.8386 90.3840 131.5004 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 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 71.8225 90.3600 131.4981 147.4246 160.0265 224.4230 278.9027 291.4343 321.2662 349.7811 427.1682 479.6623 481.1064 518.9106 559.8625 571.9574 614.9919 688.8058 736.0545 740.1089 795.7558 811.0127 851.2089 865.6672 903.8380 968.0826 976.5864 1055.5815 1114.5372 1127.5227 1153.2483 1170.1974 1188.3976 1226.4363 1287.8026 1301.9082 1371.0862 1415.2387 1431.2533 1452.5524 1453.2965 1462.5187 1466.8850 1563.6012 1605.7382 1638.2176 2993.7766 3010.3742 3114.8030 3150.0500 3156.4845 3171.5304 3184.4420 3500.8894 5.0540 1.1173 4.9694 4.1001 5.5500 4.5309 5.0724 5.5083 5.6741 4.9856 10.5808 3.9838 7.2896 1.1997 3.5391 4.9860 7.7440 6.8912 2.4583 6.4395 1.8975 6.2901 1.0761 7.2193 1.3893 1.3166 6.4621 2.0118 1.2595 2.4561 1.5426 1.1922 1.4957 3.2723 2.7947 2.2092 1.7151 2.5663 1.6159 5.2162 1.0493 1.0991 2.6030 5.0138 5.1412 5.5199 1.0681 1.0295 1.1049 1.0872 1.1053 1.0928 1.0984 1.0646 0.0154 0.0054 0.0506 0.0525 0.0837 0.1345 0.2325 0.2756 0.3450 0.3594 1.1375 0.5400 0.9941 0.1903 0.6536 0.9610 1.7256 1.9264 0.7847 2.0782 0.7079 2.4376 0.4594 3.1875 0.6687 0.7270 3.6312 1.3207 0.9218 1.8397 1.2088 0.9619 1.2446 2.8999 2.7308 2.2062 1.8996 3.0285 1.9503 6.4844 1.3058 1.3852 3.3001 7.2222 7.8103 8.7282 5.6403 5.4967 6.3161 6.3562 6.4882 6.4764 6.5624 7.6879 1.1485 0.5581 1.3291 0.7309 3.4875 2.3314 23.0413 0.9483 1.2845 15.0429 3.6669 23.8275 3.6580 141.6036 6.6266 34.4210 5.8158 0.1099 51.2158 2.5913 37.3768 17.4929 146.1477 10.6234 0.2748 0.7889 67.3624 60.0400 0.0483 144.8029 124.1279 37.1252 66.4707 12.0284 445.2498 183.7308 161.1548 92.8223 25.6157 144.2658 15.3527 0.4392 63.2087 62.7443 3.9348 78.3754 343.5382 23.2688 22.6878 7.4675 13.5038 3.6400 8.0128 72.1566 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 0.25 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 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