Gaussian 09 GINC-KIMIK2069 CBGUSER 000221962 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:22O1ONCC3CCCCHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s4;s3;s2s8;s4;s8;s8;s6;s6;s6;s7;s7;s7;s3;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10887.inp" -scrdir="/scratch/" chk=000221962.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000221962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 1 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 (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 1 2 2 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 5 9 22 5 8 19 5 6 7 10 13 14 15 16 17 18 9 11 12 20 21 1.2186 1.4339 0.9757 1.4009 1.4787 1.0106 1.5355 1.5285 1.5297 1.1178 1.0951 1.096 1.1012 1.095 1.0999 1.0964 1.5376 1.1126 1.1189 1.1075 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 5 5 5 6 6 7 1 1 3 4 4 4 13 13 14 4 4 4 16 16 17 3 3 3 9 9 11 2 2 2 8 8 20 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 8 19 19 6 7 10 7 10 10 3 4 4 13 14 15 14 15 15 16 17 18 17 18 18 9 11 12 11 12 12 8 20 21 20 21 21 110.3993 120.6846 122.4239 116.8213 108.4745 107.9562 110.828 112.032 108.5673 108.9962 120.2474 124.6551 115.0975 111.4733 111.7068 111.0601 107.8815 107.5647 106.9327 112.0429 111.2396 111.1152 107.4905 107.6815 107.0361 112.153 109.2241 108.9857 109.8325 109.0562 107.4722 110.8515 102.7089 109.9373 111.1784 112.2843 109.4638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 8 8 19 19 5 5 5 19 19 19 6 6 7 7 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 3 3 3 11 11 11 12 12 12 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 5 5 5 5 8 8 8 8 8 8 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 9 9 9 9 9 8 20 21 1 4 1 4 9 11 12 9 11 12 1 3 1 3 1 3 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 20 21 2 20 21 2 20 21 71.447 -169.7236 -53.29 -0.7881 179.2537 -177.6437 2.3982 -89.5388 148.4614 31.3167 87.4872 -34.5126 -151.6573 -44.8868 135.0693 76.7162 -103.3278 -163.9839 15.9722 173.9826 -65.2381 54.0501 54.9145 175.6937 -65.018 -65.5072 55.272 174.5603 61.7639 -58.5841 -177.7305 -178.863 60.7889 -58.3574 -58.691 -179.039 61.8146 -79.0658 167.3534 44.3311 42.5864 -70.9944 165.9833 160.1195 46.5387 -76.4836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3108 LenP2D= 10983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00294 0.00315 0.00381 0.00406 0.00973 0.01039 0.01692 0.03658 0.04168 0.04264 0.04708 0.04943 0.05397 0.05499 0.05520 0.05604 0.05668 0.05704 0.06143 0.09497 0.11910 0.12733 0.13000 0.14972 0.15614 0.15998 0.16004 0.16010 0.16024 0.16102 0.16582 0.17145 0.17496 0.21256 0.22012 0.22214 0.24203 0.25811 0.28606 0.29336 0.29626 0.30777 0.31754 0.32006 0.32405 0.32932 0.33353 0.33562 0.33714 0.34034 0.34109 0.34220 0.34238 0.34465 0.41704 0.45654 0.46776 0.52346 0.81351 RFO step: Lambda=-5.06678729D-08. 1 2 3 0.00194058 0.00000164 0.00000000 0.00000126 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.39923 2.77986 1.87263 2.62632 2.79112 1.92890 2.90860 2.92806 2.92944 2.09757 2.08821 2.08865 2.08614 2.08956 2.08644 2.08829 2.91283 2.08675 2.09025 2.08337 2.09290 1.88468 2.12290 2.07757 2.07739 1.90694 1.90735 1.91131 1.93672 1.90106 1.90032 2.12114 2.13691 2.02513 1.92687 1.94870 1.91358 1.89014 1.89741 1.88593 1.95116 1.91434 1.92752 1.88607 1.88779 1.89559 1.96210 1.88686 1.89528 1.91091 1.90262 1.90535 1.95290 1.83322 1.94583 1.91449 1.91312 1.90223 1.17983 -3.02737 -0.96972 0.04892 -3.09532 3.07876 -0.06548 -1.43261 2.73923 0.67405 1.82072 -0.29063 -2.35580 -1.03503 2.10923 1.08707 -2.05186 -3.11590 0.02836 3.09689 -1.08259 1.00689 0.99265 3.09635 -1.09735 -1.09908 1.00462 3.09410 1.08343 -1.00831 -3.09695 -3.09576 1.09568 -0.99295 -1.00358 -3.09533 1.09922 -1.09853 -3.12578 1.06942 0.99896 -1.02829 -3.11628 3.08222 1.05496 -1.03302 -0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 0.00005 0.00001 -0.00013 -0.00001 0.00008 -0.00001 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00016 0.00004 0.00005 0.00002 0.00001 0.00007 0.00004 -0.00030 0.00026 -0.00002 0.00004 -0.00010 -0.00001 0.00003 0.00006 0.00003 0.00003 -0.00006 -0.00004 -0.00001 -0.00003 0.00004 0.00007 -0.00003 0.00002 0.00000 -0.00009 0.00004 0.00005 -0.00002 0.00017 -0.00005 0.00005 -0.00012 -0.00010 0.00005 0.00008 0.00009 -0.00010 -0.00023 0.00016 -0.00001 -0.00046 -0.00064 -0.00065 -0.00016 -0.00002 -0.00018 -0.00003 0.00042 0.00049 0.00043 0.00047 0.00054 0.00048 0.00075 0.00060 0.00075 0.00060 0.00078 0.00064 0.00007 0.00009 0.00002 0.00004 0.00005 -0.00001 -0.00005 -0.00003 -0.00010 0.00019 0.00012 0.00020 0.00019 0.00011 0.00020 0.00025 0.00018 0.00027 0.00040 0.00039 0.00044 0.00036 0.00035 0.00041 0.00029 0.00028 0.00033 -0.00002 -0.00004 -0.00002 0.00002 -0.00024 0.00003 -0.00007 -0.00007 0.00010 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00004 0.00007 0.00000 -0.00002 -0.00002 0.00002 -0.00024 -0.00004 -0.00001 -0.00002 0.00011 -0.00023 0.00011 0.00000 0.00009 -0.00007 0.00001 -0.00008 0.00007 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00005 0.00000 -0.00004 -0.00006 -0.00011 0.00012 -0.00002 0.00013 -0.00003 -0.00009 0.00000 -0.00007 0.00001 -0.00007 0.00012 0.00000 -0.00168 -0.00181 -0.00184 0.00061 0.00006 -0.00009 -0.00065 0.00023 0.00005 0.00010 0.00094 0.00076 0.00081 0.00137 0.00192 0.00129 0.00185 0.00113 0.00169 -0.00047 -0.00045 -0.00048 -0.00026 -0.00024 -0.00026 -0.00022 -0.00020 -0.00023 -0.00050 -0.00054 -0.00048 -0.00052 -0.00055 -0.00050 -0.00046 -0.00049 -0.00044 0.00016 0.00029 0.00026 0.00033 0.00046 0.00043 0.00028 0.00041 0.00038 0.00003 -0.00004 0.00003 0.00002 -0.00038 0.00002 0.00001 -0.00008 0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00009 0.00004 0.00003 0.00000 0.00002 -0.00017 0.00000 -0.00031 0.00024 0.00009 -0.00019 0.00001 -0.00001 0.00012 -0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00007 0.00004 0.00008 -0.00003 0.00008 -0.00001 -0.00004 0.00005 0.00000 -0.00009 0.00006 0.00007 0.00003 0.00001 -0.00014 -0.00004 0.00007 0.00002 -0.00009 -0.00030 0.00028 -0.00001 -0.00213 -0.00244 -0.00249 0.00045 0.00005 -0.00027 -0.00068 0.00065 0.00054 0.00053 0.00141 0.00130 0.00129 0.00211 0.00252 0.00204 0.00245 0.00191 0.00232 -0.00040 -0.00037 -0.00046 -0.00022 -0.00018 -0.00027 -0.00027 -0.00024 -0.00033 -0.00032 -0.00042 -0.00028 -0.00033 -0.00044 -0.00030 -0.00020 -0.00031 -0.00017 0.00055 0.00068 0.00070 0.00069 0.00081 0.00083 0.00057 0.00069 0.00071 2.39925 2.77982 1.87266 2.62635 2.79074 1.92892 2.90862 2.92799 2.92949 2.09759 2.08818 2.08865 2.08614 2.08953 2.08645 2.08830 2.91274 2.08679 2.09028 2.08338 2.09293 1.88451 2.12290 2.07726 2.07763 1.90703 1.90716 1.91132 1.93671 1.90117 1.90031 2.12118 2.13686 2.02514 1.92687 1.94868 1.91352 1.89018 1.89749 1.88590 1.95123 1.91434 1.92749 1.88612 1.88780 1.89550 1.96216 1.88693 1.89531 1.91092 1.90249 1.90531 1.95297 1.83324 1.94574 1.91419 1.91340 1.90222 1.17770 -3.02982 -0.97221 0.04937 -3.09527 3.07849 -0.06616 -1.43197 2.73977 0.67459 1.82212 -0.28932 -2.35450 -1.03292 2.11175 1.08910 -2.04941 -3.11399 0.03069 3.09649 -1.08296 1.00643 0.99244 3.09617 -1.09762 -1.09936 1.00438 3.09377 1.08312 -1.00873 -3.09723 -3.09609 1.09525 -0.99325 -1.00378 -3.09564 1.09905 -1.09798 -3.12511 1.07011 0.99965 -1.02748 -3.11545 3.08279 1.05565 -1.03231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.006559 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.756694e-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 1 2 2 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 5 9 22 5 8 19 5 6 7 10 13 14 15 16 17 18 9 11 12 20 21 1.2696 1.471 0.991 1.3898 1.477 1.0207 1.5392 1.5495 1.5502 1.11 1.105 1.1053 1.1039 1.1057 1.1041 1.1051 1.5414 1.1043 1.1061 1.1025 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 5 5 8 5 5 5 6 6 7 1 1 3 4 4 4 13 13 14 4 4 4 16 16 17 3 3 3 9 9 11 2 2 2 8 8 20 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 8 19 19 6 7 10 7 10 10 3 4 4 13 14 15 14 15 15 16 17 18 17 18 18 9 11 12 11 12 12 8 20 21 20 21 21 107.9842 121.6334 119.036 119.0259 109.2595 109.2832 109.5101 110.9659 108.9225 108.8804 121.5324 122.436 116.0314 110.4016 111.6522 109.6402 108.2972 108.7136 108.0557 111.793 109.6838 110.4389 108.0641 108.1625 108.6092 112.4203 108.1094 108.5915 109.487 109.0122 109.1684 111.8927 105.0358 111.4877 109.6919 109.6137 108.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 22 22 22 8 8 19 19 5 5 5 19 19 19 6 6 7 7 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 3 3 3 11 11 11 12 12 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 5 5 5 5 8 8 8 8 8 8 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 9 9 9 9 8 20 21 1 4 1 4 9 11 12 9 11 12 1 3 1 3 1 3 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 20 21 2 20 21 2 20 67.5994 -173.4556 -55.5608 2.8027 -177.3487 176.3999 -3.7516 -82.0828 156.9461 38.6204 104.3195 -16.6516 -134.9773 -59.303 120.8499 62.2843 -117.5628 -178.5279 1.6251 177.4389 -62.028 57.6908 56.8748 177.4079 -62.8733 -62.9728 57.5603 177.2791 62.0762 -57.7721 -177.442 -177.3737 62.778 -56.8919 -57.501 -177.3493 62.9808 -62.9412 -179.0942 61.273 57.2362 -58.9169 -178.5497 176.598 60.4449 -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 0 118.0697 AuxInfo=1/0/N:6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:22O1ONCC3CCCCHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s4;s3;s2s8;s4;s8;s8;s6;s6;s6;s7;s7;s7;s3;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624272 0.000000 2.273138 3.124706 0.000000 2.443528 5.255555 2.478926 0.000000 1.218579 4.211787 1.400861 1.535535 0.000000 2.899455 6.605545 3.626133 1.528550 2.486336 0.000000 3.121272 5.464974 3.368220 1.529704 2.479144 2.535884 0.000000 2.777984 2.447373 1.478691 3.868469 2.502618 4.870720 4.647855 0.000000 3.453640 1.433895 2.503045 4.644233 3.338132 5.823183 4.971949 1.537554 0.000000 3.317338 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 20 H 1S 2S 21 H 1S 2S 22 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 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 N 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13242 0.85926 0.96998 0.83082 1.28584 1.05975 1.07292 0.43678 0.31533 0.26338 1.13230 0.85954 0.94494 0.88960 1.15072 1.07393 1.23573 0.41417 0.28209 0.44613 1.15920 0.83114 0.82584 0.70820 0.97960 1.08402 1.03910 0.16560 0.36159 0.24591 1.17430 0.81413 0.72587 0.57259 0.86602 0.86941 0.89776 0.07673 0.06122 0.13118 1.17454 0.81402 0.79154 0.23955 0.87528 0.79953 0.81715 0.06266 0.10993 0.07231 1.17422 0.81434 0.72595 0.68680 0.87610 0.90759 0.93845 0.15330 0.18328 0.24433 1.17423 0.81432 0.72736 0.67976 0.92599 0.88303 0.91094 0.22914 0.15889 0.19350 1.17433 0.81428 0.73409 0.61790 0.80664 0.89420 0.93198 0.05910 0.15106 0.19341 1.17441 0.81427 0.75058 0.57806 0.90519 0.83006 0.85636 0.17242 0.13891 0.09490 0.51347 0.28427 0.50795 0.25910 0.50129 0.26236 0.51466 0.27002 0.51450 0.26355 0.50774 0.24403 0.51594 0.27267 0.50987 0.24744 0.51393 0.26188 0.50239 0.20579 0.51459 0.26767 0.51550 0.26345 0.49796 0.17276 1.3383 1.9115 2.4460 3.3805 -63.9484 -54.2962 -56.0479 4.5272 2.3997 -1.0179 -5.8509 3.8013 2.0496 4.5272 2.3997 -1.0179 57.7365 -9.8263 10.2817 -7.8285 -19.1141 -8.3797 -4.6098 0.6700 6.7094 -3.3165 -1876.3366 -347.6701 -194.2590 41.0410 86.4158 -53.2065 11.2733 39.6889 6.0351 -318.8724 -306.2131 -94.0195 5.5588 10.5213 -14.8623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:22O1ONCC3CCCCHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s4;s3;s2s8;s4;s8;s8;s6;s6;s6;s7;s7;s7;s3;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.352129 0.000000 2.321431 3.011872 0.000000 2.465198 5.010001 2.485583 0.000000 1.269615 3.952679 1.389791 1.539167 0.000000 3.024416 6.366687 3.556560 1.549465 2.518565 0.000000 3.048769 5.350861 3.531661 1.550192 2.519529 2.553987 0.000000 2.834442 2.496161 1.476997 3.877385 2.503251 4.803904 4.814495 0.000000 3.357499 1.471040 2.508796 4.645218 3.281975 5.789615 5.156665 1.541403 0.000000 3.346160 4.957166 2.528138 1.109989 2.177675 2.179082 2.179170 4.003768 4.847165 0.000000 3.858883 2.729837 2.101153 4.556617 3.359390 5.435063 5.616172 1.104262 2.175073 4.450639 0.000000 2.585706 3.436610 2.108726 4.137098 2.665912 4.763775 5.139849 1.106113 2.170312 4.469255 1.801386 0.000000 4.043948 7.187248 4.465015 2.194468 3.486545 1.105034 2.779646 5.798498 6.745173 2.540121 6.379661 5.835756 0.000000 3.359594 6.520287 3.536780 2.210484 2.800430 1.105266 3.525862 4.662933 5.873962 2.523923 5.129120 4.537208 1.791534 0.000000 2.743453 6.671360 3.982012 2.183890 2.733774 1.103939 2.816119 5.039847 5.915076 3.092733 5.808018 4.806697 1.795148 1.787916 0.000000 3.399096 4.698334 3.496108 2.213259 2.804231 3.527240 1.105746 4.684027 4.755548 2.525938 5.456535 5.197234 3.794195 4.390947 3.839323 0.000000 2.772725 5.681488 3.960774 2.185206 2.736284 2.816227 1.104095 5.052039 5.280051 3.093429 5.984421 5.191837 3.148508 3.838519 2.628040 1.788525 0.000000 4.062500 6.307478 4.445608 2.195616 3.487659 2.780582 1.105076 5.807538 6.211933 2.540769 6.534556 6.146154 2.548129 3.794302 3.149848 1.790434 1.794135 0.000000 3.223907 3.263791 1.020728 2.608281 2.085777 3.712937 3.712746 2.164811 3.163912 2.198264 2.337683 2.936613 4.457884 3.615819 4.379492 3.617891 4.380731 4.458086 0.000000 4.164811 2.054473 3.450710 5.675334 4.247999 6.725485 6.225598 2.176376 1.102474 5.886660 2.499916 2.503556 7.722172 6.724031 6.789250 5.840299 6.281421 7.292197 4.082013 0.000000 2.830873 2.141054 2.777829 4.424046 3.066886 5.546554 4.688367 2.179129 1.107517 4.845665 3.090130 2.496633 6.494254 5.798900 5.506343 4.306625 4.615126 5.780584 3.596167 1.799078 0.000000 4.089192 0.990954 2.718951 4.351027 3.522796 5.802040 4.557307 2.727130 2.011496 4.243771 3.090601 3.720115 6.530659 6.064086 6.173465 3.824303 4.985978 5.457818 2.849829 2.876117 2.369787 0.000000 3.0255082 0.7871444 0.7341427 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3115 LenP2D= 10994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.02D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.805476928200 -440.767041313971 0.038435614228 -440.982026956978 -0.214985643007 -440.989223268576 -0.007196311598 -441.070980350842 -0.081757082266 -441.073910097965 -0.002929747123 -441.074136268758 -0.000226170793 -441.074148614135 -0.000012345377 -441.074149575884 -0.000000961749 -441.074290838872 -0.000141262987 -441.074291021969 -0.000000183098 -441.074290992478 0.000000029491 -441.074291031731 -0.000000039254 -441.074291033977 -0.000000002245 -441.074291034109 -0.000000000132 -441.074291034109 0.000000000000 -441.074291034110 -0.000000000001 -441.074291034 17 4.392904977431e+02 -1.976735515021e+03 6.233010717310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24068117. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26518104e-01 7.52053856e-01 9.62333367e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002473570 -0.037743203 -0.057587929 -0.020129920 0.012648819 0.011667427 -0.007388330 -0.007195915 -0.004535496 -0.002379759 -0.001986603 0.006213162 -0.008313092 0.034489917 0.061020204 0.006320505 -0.004296016 -0.003591500 0.003410758 0.006323818 -0.006213490 0.004357234 -0.011218676 -0.006611355 -0.004631066 -0.012028963 -0.004923660 -0.002418202 -0.002081915 -0.005200374 0.000647470 0.003217235 -0.004400879 0.001989617 0.008304521 0.003812982 0.004975791 0.004595466 0.001941769 -0.000399102 -0.004331543 0.004405529 -0.001881220 0.000235499 -0.002419303 -0.005905014 0.004051719 0.001192207 -0.000260830 -0.002901360 -0.002737814 0.004875380 0.003050600 0.002335689 0.006432802 0.004882251 0.007210019 0.005920795 -0.002350029 -0.001490882 0.004811546 -0.005111811 -0.003482624 0.007491067 0.009446189 0.003396321 0.061020204 0.013418605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.082999306001 -441.083016160312 -0.000016854312 -441.083015973783 0.000000186529 -441.083016262418 -0.000000288635 -441.083016309088 -0.000000046669 -441.083016315603 -0.000000006515 -441.083016315951 -0.000000000348 -441.083016315958 -0.000000000007 -441.083016316 8 4.389238292144e+02 -1.973461212024e+03 6.219049923593e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24068337. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.03820 -0.00207 0.07419 0.00655 -0.01416 0.11019 -0.19331 0.31846 0.32083 0.08903 -1.60463 0.05851 -0.56670 0.53194 0.30543 -0.83318 0.28839 -0.61091 0.27179 0.49180 -0.11562 -0.07831 0.11411 0.11927 0.04829 -0.00190 -0.41446 0.00731 0.00604 0.09910 0.08199 -0.16890 0.00481 -0.02171 0.00166 0.02582 -0.00995 0.00101 0.01950 -0.04664 -0.01058 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 N 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 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 20 H 1S 2S 21 H 1S 2S 22 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 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 N 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13251 0.85919 0.97197 0.85641 1.27098 1.06173 1.04683 0.44868 0.36841 0.25413 1.13238 0.85949 0.94795 0.90723 1.13076 1.03107 1.26907 0.39496 0.28035 0.49386 1.15920 0.83114 0.82626 0.70850 0.99269 1.11211 0.99509 0.18453 0.40791 0.18101 1.17433 0.81413 0.72526 0.58637 0.85829 0.86374 0.89602 0.08026 0.06626 0.13415 1.17460 0.81405 0.79100 0.25737 0.86441 0.77076 0.82872 0.07067 0.12964 0.04559 1.17426 0.81435 0.72615 0.69143 0.86891 0.89737 0.93579 0.15504 0.17844 0.23892 1.17426 0.81435 0.72626 0.69051 0.91794 0.87511 0.90799 0.22164 0.15921 0.19283 1.17433 0.81428 0.73719 0.60449 0.80391 0.88963 0.94308 0.05640 0.14582 0.18949 1.17443 0.81429 0.74732 0.59271 0.92475 0.77442 0.88134 0.17447 0.10251 0.12749 0.51769 0.28813 0.51289 0.26349 0.50686 0.25533 0.51067 0.27524 0.51120 0.27346 0.50693 0.24756 0.51144 0.27920 0.50703 0.24712 0.51055 0.27375 0.49601 0.20032 0.51598 0.26261 0.51231 0.25436 0.48962 0.17520 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 O O N C C C C C C H H H H H H H H H H H H H -0.270838 -0.447106 -0.398450 -0.198804 0.253196 -0.680646 -0.680099 -0.358609 -0.313721 0.194183 0.223613 0.237811 0.214094 0.215346 0.245512 0.209363 0.245847 0.215705 0.303674 0.221414 0.233331 0.335186 0.00000 6.23248046e-01 2.50252932e-01 1.15503140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5841 0.6361 2.9358 3.3960 -62.7472 -54.2005 -57.0792 6.6188 3.0085 -1.8400 -4.7382 3.8085 0.9297 6.6188 3.0085 -1.8400 50.1155 -19.3400 17.9499 -2.9370 -28.9484 -8.5358 -2.4841 -4.0693 5.0867 0.4581 -1752.8062 -358.4423 -214.5199 44.7749 83.9663 -69.4118 18.7017 40.1633 10.2689 -326.7673 -304.4969 -100.8281 0.6750 13.4053 -18.4487 0 -441.0830163 8.887E-9 2.409E-5 -3.5227459,2.8315132,0.6912327,4.9209318,2.2367358,-1.3680176 C01 [X(C6H13N1O2)] 0.623248 0.2502529 1.1550314 @ 0.000007273 0.000011569 0.000004150 -0.000020897 0.000009720 -0.000026846 -0.000109473 -0.000020729 -0.000041450 0.000020908 -0.000074389 0.000023208 0.000007490 0.000001461 0.000000904 -0.000000431 0.000033734 -0.000007870 -0.000036531 0.000017405 -0.000010012 0.000071843 0.000041135 0.000036147 0.000032214 0.000011996 0.000004317 0.000003916 0.000004277 -0.000002382 0.000002476 -0.000018301 0.000005364 0.000004005 -0.000001773 -0.000002424 -0.000006000 0.000001400 -0.000007624 0.000001707 0.000000155 -0.000001789 -0.000005883 0.000002647 -0.000007007 0.000000955 0.000002262 -0.000001920 0.000004175 0.000003786 -0.000005291 0.000002004 0.000011378 -0.000002202 0.000015009 -0.000004839 0.000009847 0.000008948 -0.000010933 0.000022447 -0.000015833 0.000005492 -0.000013655 0.000012123 -0.000027454 0.000024086 118.0697 AuxInfo=1/0/N:6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:22O1ONCC3CCCCHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s4;s3;s2s8;s4;s8;s8;s6;s6;s6;s7;s7;s7;s3;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000221962 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:22O1ONCC3CCCCHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s4;s3;s2s8;s4;s8;s8;s6;s6;s6;s7;s7;s7;s3;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11423.inp" -scrdir="/scratch/" chk=000221962-Freq.chk nprocshared=4 mem=3GB #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 000221962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 1 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 (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| 0.000267 0.000054 0.077203 0.032009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.728062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.5493594573 116 268 116 36 36 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 22 22 22 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 0 118.0697 AuxInfo=1/0/N:6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:22O1ONCC3CCCCHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s4;s3;s2s8;s4;s8;s8;s6;s6;s6;s7;s7;s7;s3;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.352129 0.000000 2.321432 3.011871 0.000000 2.465198 5.010000 2.485582 0.000000 1.269616 3.952679 1.389791 1.539166 0.000000 3.024416 6.366686 3.556560 1.549465 2.518565 0.000000 3.048769 5.350861 3.531662 1.550192 2.519529 2.553986 0.000000 2.834442 2.496161 1.476997 3.877386 2.503252 4.803905 4.814496 0.000000 3.357500 1.471040 2.508797 4.645218 3.281976 5.789615 5.156665 1.541403 0.000000 3.346160 4.957166 2.528138 1.109988 2.177674 2.179081 2.179170 4.003768 4.847165 0.000000 3.858883 2.729836 2.101152 4.556616 3.359390 5.435063 5.616172 1.104262 2.175074 4.450639 0.000000 2.585705 3.436609 2.108726 4.137097 2.665912 4.763775 5.139848 1.106112 2.170313 4.469254 1.801386 0.000000 4.043948 7.187248 4.465015 2.194468 3.486545 1.105034 2.779646 5.798498 6.745173 2.540120 6.379660 5.835755 0.000000 3.359594 6.520287 3.536780 2.210484 2.800431 1.105266 3.525862 4.662933 5.873963 2.523923 5.129120 4.537208 1.791534 0.000000 2.743453 6.671360 3.982012 2.183890 2.733774 1.103939 2.816119 5.039847 5.915076 3.092733 5.808017 4.806697 1.795148 1.787915 0.000000 3.399096 4.698334 3.496108 2.213259 2.804231 3.527239 1.105746 4.684027 4.755548 2.525937 5.456535 5.197234 3.794195 4.390947 3.839323 0.000000 2.772725 5.681488 3.960775 2.185206 2.736284 2.816227 1.104095 5.052039 5.280051 3.093428 5.984420 5.191836 3.148508 3.838519 2.628040 1.788525 0.000000 4.062500 6.307478 4.445608 2.195617 3.487659 2.780582 1.105076 5.807539 6.211934 2.540769 6.534556 6.146154 2.548129 3.794302 3.149848 1.790434 1.794136 0.000000 3.223908 3.263791 1.020728 2.608280 2.085777 3.712936 3.712746 2.164812 3.163913 2.198263 2.337683 2.936614 4.457883 3.615819 4.379492 3.617891 4.380731 4.458086 0.000000 4.164811 2.054473 3.450710 5.675334 4.247999 6.725485 6.225598 2.176375 1.102474 5.886660 2.499916 2.503556 7.722171 6.724031 6.789249 5.840298 6.281421 7.292197 4.082013 0.000000 2.830873 2.141054 2.777830 4.424046 3.066886 5.546554 4.688367 2.179129 1.107517 4.845665 3.090130 2.496632 6.494253 5.798901 5.506343 4.306625 4.615126 5.780584 3.596167 1.799078 0.000000 4.089192 0.990953 2.718952 4.351027 3.522796 5.802041 4.557307 2.727131 2.011496 4.243771 3.090601 3.720115 6.530659 6.064087 6.173465 3.824303 4.985978 5.457818 2.849829 2.876117 2.369787 0.000000 C6H13NO2 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 0 118.0697 AuxInfo=1/0/N:6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:22O1ONCC3CCCCHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s4;s3;s2s8;s4;s8;s8;s6;s6;s6;s7;s7;s7;s3;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.0255078 0.7871444 0.7341427 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= 3240 NPrTT= 16159 LenC2= 3115 LenP2D= 10994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.02D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.817781167740 -440.724396562495 0.093384605245 -440.977276473780 -0.252879911285 -441.003051145277 -0.025774671497 -441.075917632212 -0.072866486935 -441.082528224135 -0.006610591923 -441.082940680626 -0.000412456491 -441.082956921482 -0.000016240855 -441.082958012358 -0.000001090877 -441.082988730769 -0.000030718411 -441.082988865794 -0.000000135025 -441.082988839732 0.000000026062 -441.082988872293 -0.000000032561 -441.082988873540 -0.000000001247 -441.082988873727 -0.000000000187 -441.082988873731 -0.000000000003 -441.082988874 16 4.389239940605e+02 -1.973461461995e+03 6.219051196032e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24068533. IVT= 60550 IEndB= 60550 NGot= 402653184 MDV= 379564344 LenX= 379564344 LenY= 379550447 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24066945. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 8.49D+01 3.65D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 1.86D+01 7.37D-01. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 2.61D-02 2.15D-02. 66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 6.80D-06 2.82D-04. 30 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 2.38D-10 1.92D-06. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 9.43D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.463 -3.805 70.221 -2.065 -2.555 70.922 128.501 -4.223 106.398 -11.526 -14.460 138.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT497.600S Fri Dec 1 08:39:26 2017 -18.75865 -18.73256 -14.03474 -9.99940 -9.94258 -9.93876 -9.92200 -9.89083 -9.88915 -0.94656 -0.92505 -0.84521 -0.73047 -0.68002 -0.62024 -0.59387 -0.54500 -0.52932 -0.45963 -0.44864 -0.43962 -0.40913 -0.39352 -0.37775 -0.36424 -0.35634 -0.34295 -0.34120 -0.32385 -0.31588 -0.29963 -0.29892 -0.27558 -0.23397 -0.21303 -0.20174 -0.02603 0.02962 0.05551 0.09532 0.10099 0.11034 0.11423 0.12017 0.12523 0.13407 0.14500 0.15825 0.16596 0.16953 0.17867 0.18679 0.18744 0.20341 0.20548 0.21546 0.24897 0.25341 0.27567 0.28372 0.29292 0.30651 0.32107 0.33075 0.33115 0.34429 0.35126 0.37498 0.39350 0.40907 0.42307 0.44344 0.47146 0.50280 0.51105 0.54024 0.59769 0.64932 0.65919 0.67066 0.69567 0.75827 0.78778 0.82475 0.84514 0.85842 0.88299 0.91261 0.91810 0.94683 0.97843 1.00244 1.01904 1.04717 1.06808 1.09641 1.10599 1.12308 1.13304 1.14204 1.16556 1.20531 1.23164 1.34684 1.44197 1.62239 1.73897 22.41375 22.47435 22.58013 22.59672 22.61641 22.65190 31.47433 41.47270 41.57544 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 O O N C C C C C C H H H H H H H H H H H H H -0.270854 -0.447122 -0.398428 -0.198705 0.253065 -0.680723 -0.679938 -0.358574 -0.313627 0.194168 0.223625 0.237777 0.214121 0.215354 0.245521 0.209316 0.245792 0.215671 0.303671 0.221395 0.233297 0.335198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.270854 -0.111923 -0.094756 -0.004537 0.253065 -0.005727 -0.009160 0.102828 0.141065 0.00000 -5.60761825e-01 9.84721525e-02 -1.20871107e+00 9.34634962e+01 -3.80515622e+00 7.02205037e+01 -2.06535920e+00 -2.55547390e+00 7.09218292e+01 -10.7509 -7.8603 -0.0008 -0.0007 0.0001 7.7626 18.7287 50.9047 69.4990 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 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1.0701 1.0950 6.0264 1.0817 1.0352 1.0373 1.0640 1.0599 1.1005 1.1018 1.0998 1.1008 1.1035 1.1001 1.0667 1.0773 0.0007 0.0076 0.0126 0.0211 0.0582 0.0251 0.0530 0.0629 0.1099 0.1423 0.0867 0.1657 0.3051 0.3628 0.2225 0.6942 1.8715 1.0266 1.0774 1.3599 0.9267 0.6145 0.8070 1.6258 1.5887 1.3178 1.2269 1.8256 1.1113 1.5250 1.6302 1.1496 1.3386 1.2164 1.7004 1.4361 1.3443 1.3288 1.3722 1.4007 1.3143 1.4233 2.0207 1.3419 1.3759 1.4376 9.2889 5.6157 5.4234 5.4463 5.6368 5.6551 6.1343 6.1542 6.1516 6.1953 6.2144 6.2150 7.9520 8.0409 0.1677 10.8553 3.1812 3.2842 1.5648 1.2955 5.0223 11.3835 51.4219 4.8346 113.8204 44.8589 6.3960 0.3784 52.7123 2.0563 3.0942 8.5395 19.3688 12.4894 16.7892 7.7824 0.2446 74.2769 10.5302 12.5376 11.6660 0.2472 29.5398 5.5439 67.3303 14.9070 0.3975 15.4406 9.9516 5.7107 25.2518 15.8705 11.7534 38.5675 4.8511 25.4053 164.2631 2.5899 10.0198 46.9479 119.1406 38.5400 37.5763 21.2098 30.7146 28.7669 26.4212 15.7664 51.3415 3.5971 36.6186 40.8352 1.0437 18.7527 8 8 7 6 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