Gaussian 09 GINC-KIMIK2020 CBGUSER 000156121 EM64L-G09RevD.01 30-Aug-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 162.07919999999996 0 1 AuxInfo=1/0/N:7,8,12,11,9,10,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:25OOO1O1NCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s3s6;s1s4s5;s2;s5;s7;s7;s7;s8;s8;s8;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22328.inp" -scrdir="/scratch/" chk=000156121.chk nprocshared=4 mem=7GB #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 000156121 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 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 6 10 9 11 9 10 10 12 19 7 8 9 13 14 15 16 17 18 20 21 22 23 24 25 1.4212 1.3713 1.3654 1.4313 1.2254 1.2266 1.379 1.4447 1.0154 1.5278 1.5254 1.5264 1.0971 1.094 1.0966 1.0952 1.0958 1.0964 1.0932 1.0941 1.0941 1.0926 1.0927 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 9 10 10 12 1 1 1 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 2 2 3 1 1 4 2 2 2 20 20 21 5 5 5 23 23 24 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 12 19 19 7 8 9 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 3 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 116.2629 115.6229 123.72 118.1515 118.1285 108.224 108.0383 109.9317 110.949 110.6988 108.9557 110.927 114.603 110.8787 105.7216 107.3078 107.0028 111.8204 110.919 110.747 108.6926 107.8491 106.6187 125.3907 110.5966 123.988 124.1732 110.0896 125.7371 108.1024 110.2228 110.2427 108.7188 108.7405 110.7455 108.1802 108.1844 111.3596 109.3289 109.8689 109.8684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 9 9 9 12 12 19 19 10 10 10 19 19 19 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 7 7 8 8 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 9 9 11 11 11 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 9 4 5 3 6 20 21 22 1 4 1 4 23 24 25 23 24 25 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 61.0061 -178.7889 -60.0063 0.0085 -179.9886 -0.0078 -178.2545 179.9797 61.2787 -61.2816 -179.9956 0.0073 0.0166 -179.9804 -120.6897 120.979 0.1436 59.298 -59.0332 -179.8687 161.2063 -79.1788 42.0783 42.8385 162.4534 -76.2895 -78.2582 41.3567 162.6138 179.1536 -59.3376 58.8403 -62.3663 59.1425 177.3204 59.7518 -178.7394 -60.5615 147.797 -30.4792 28.2835 -149.9927 -93.9858 87.7381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4595 LenP2D= 15733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.72D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00232 0.00407 0.01073 0.01230 0.01404 0.01645 0.01924 0.02108 0.02745 0.04549 0.05024 0.05526 0.05727 0.05791 0.05808 0.06337 0.06666 0.07453 0.07842 0.08762 0.10186 0.10752 0.14303 0.15677 0.15916 0.15976 0.15995 0.16000 0.16004 0.16016 0.16022 0.16070 0.16085 0.16161 0.16397 0.17094 0.17887 0.21796 0.22538 0.23856 0.25011 0.25241 0.26260 0.28142 0.29431 0.29969 0.30909 0.34042 0.34099 0.34145 0.34177 0.34231 0.34304 0.34343 0.34416 0.34462 0.34507 0.34549 0.35059 0.38820 0.40989 0.42277 0.45181 0.49051 0.49611 0.52618 0.87358 0.92859 RFO step: Lambda=-4.47931933D-08. 1 2 3 0.00135234 0.00000125 0.00000000 0.00000086 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.82762 2.67372 2.62816 2.80421 2.36089 2.38012 2.59639 2.76722 1.92761 2.90499 2.91571 2.92992 2.08285 2.07963 2.08710 2.08595 2.08475 2.08319 2.07649 2.08329 2.08465 2.08961 2.08973 2.08153 2.03521 2.01011 2.13049 2.04549 2.10576 1.92164 1.80385 1.88571 1.96329 1.99498 1.88316 1.92253 1.93304 1.90206 1.89258 1.90217 1.91120 1.92160 1.91056 1.92421 1.89823 1.90639 1.90253 2.15601 1.94224 2.18101 2.17445 1.89892 2.20980 1.82833 1.91400 1.92620 1.94208 1.94416 1.90793 1.94269 1.94282 1.88253 1.90179 1.89803 1.89485 1.24882 -2.93361 -0.94091 -0.04211 3.10420 0.06712 3.11766 -3.12179 1.07558 -1.02729 -3.13214 0.01429 -0.04805 3.09838 -2.11359 2.04417 -0.03280 1.08746 -1.03798 -3.11495 3.04920 -1.14034 0.96321 1.04752 3.14116 -1.03847 -1.10791 0.98573 3.08929 3.13032 -1.06700 1.02575 -1.08076 1.00510 3.09786 1.13578 -3.06155 -0.96879 2.56980 -0.66441 0.42413 -2.81008 -1.77385 1.27512 0.00005 0.00001 0.00003 0.00006 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00002 -0.00009 0.00006 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 -0.00009 -0.00004 -0.00010 0.00002 -0.00003 -0.00002 -0.00006 -0.00006 -0.00003 -0.00004 -0.00006 -0.00006 -0.00003 0.00003 -0.00002 0.00005 -0.00008 0.00005 0.00003 -0.00005 0.00013 -0.00004 -0.00004 -0.00002 -0.00004 0.00009 -0.00007 0.00025 -0.00014 -0.00009 0.00009 0.00008 -0.00022 -0.00005 0.00002 0.00009 0.00002 -0.00007 0.00006 -0.00006 0.00013 -0.00006 0.00000 -0.00009 -0.00005 0.00005 0.00008 0.00000 -0.00006 -0.00005 0.00005 0.00004 0.00001 0.00002 -0.00015 -0.00021 -0.00020 0.00081 0.00067 0.00029 0.00039 0.00028 0.00027 0.00036 0.00016 0.00002 0.00039 0.00026 -0.00008 -0.00005 -0.00007 -0.00031 -0.00029 -0.00031 -0.00118 -0.00084 -0.00094 -0.00111 -0.00077 -0.00087 -0.00102 -0.00068 -0.00078 -0.00120 -0.00116 -0.00114 -0.00121 -0.00118 -0.00115 -0.00131 -0.00128 -0.00125 -0.00087 -0.00076 -0.00097 -0.00087 -0.00088 -0.00077 0.00015 -0.00001 0.00006 0.00013 0.00001 0.00002 0.00004 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00005 0.00000 0.00004 0.00000 0.00004 0.00004 0.00002 0.00001 0.00004 0.00005 0.00002 -0.00022 0.00003 0.00001 0.00007 -0.00007 -0.00012 0.00008 -0.00018 0.00014 0.00007 0.00001 0.00005 0.00002 -0.00001 -0.00011 -0.00001 0.00006 -0.00001 0.00010 -0.00005 0.00000 -0.00011 0.00006 0.00004 0.00007 -0.00010 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00005 -0.00003 0.00000 0.00005 0.00005 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00060 -0.00046 -0.00048 0.00053 0.00084 -0.00020 -0.00005 0.00073 0.00080 0.00075 0.00007 0.00039 0.00020 0.00052 -0.00039 -0.00043 -0.00041 -0.00053 -0.00057 -0.00056 -0.00015 -0.00024 -0.00016 -0.00026 -0.00035 -0.00027 -0.00044 -0.00053 -0.00045 -0.00113 -0.00107 -0.00096 -0.00116 -0.00110 -0.00098 -0.00097 -0.00091 -0.00079 -0.00065 -0.00049 -0.00040 -0.00024 -0.00064 -0.00048 0.00027 -0.00002 -0.00003 0.00019 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00009 0.00002 -0.00006 0.00003 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00019 0.00001 0.00005 -0.00002 -0.00001 -0.00009 0.00003 -0.00005 0.00010 0.00002 -0.00001 0.00001 0.00011 -0.00008 0.00014 -0.00015 -0.00003 0.00008 0.00018 -0.00027 -0.00005 -0.00009 0.00016 0.00006 0.00000 -0.00004 -0.00009 0.00012 -0.00004 0.00000 -0.00015 0.00000 0.00001 0.00008 0.00005 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00075 -0.00066 -0.00068 0.00134 0.00151 0.00009 0.00035 0.00101 0.00107 0.00110 0.00023 0.00041 0.00060 0.00078 -0.00047 -0.00048 -0.00049 -0.00085 -0.00086 -0.00087 -0.00133 -0.00108 -0.00110 -0.00137 -0.00112 -0.00114 -0.00146 -0.00121 -0.00122 -0.00233 -0.00223 -0.00209 -0.00237 -0.00228 -0.00214 -0.00228 -0.00218 -0.00204 -0.00152 -0.00125 -0.00138 -0.00111 -0.00152 -0.00125 2.82790 2.67370 2.62813 2.80440 2.36088 2.38014 2.59638 2.76724 1.92760 2.90497 2.91570 2.92983 2.08286 2.07958 2.08713 2.08597 2.08473 2.08317 2.07647 2.08328 2.08461 2.08959 2.08972 2.08152 2.03501 2.01013 2.13054 2.04547 2.10574 1.92155 1.80388 1.88566 1.96339 1.99501 1.88315 1.92254 1.93315 1.90198 1.89272 1.90201 1.91118 1.92168 1.91074 1.92394 1.89818 1.90630 1.90269 2.15607 1.94224 2.18097 2.17436 1.89905 2.20977 1.82833 1.91386 1.92620 1.94210 1.94424 1.90798 1.94267 1.94283 1.88253 1.90180 1.89802 1.89485 1.24807 -2.93428 -0.94159 -0.04078 3.10571 0.06722 3.11801 -3.12078 1.07665 -1.02619 -3.13191 0.01470 -0.04745 3.09916 -2.11405 2.04369 -0.03329 1.08661 -1.03883 -3.11582 3.04787 -1.14143 0.96211 1.04615 3.14004 -1.03961 -1.10936 0.98452 3.08806 3.12799 -1.06923 1.02366 -1.08313 1.00283 3.09572 1.13350 -3.06373 -0.97083 2.56828 -0.66567 0.42275 -2.81119 -1.77537 1.27387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.004140 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.586295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 6 10 9 11 9 10 10 12 19 7 8 9 13 14 15 16 17 18 20 21 22 23 24 25 1.4963 1.4149 1.3908 1.4839 1.2493 1.2595 1.3739 1.4644 1.02 1.5373 1.5429 1.5504 1.1022 1.1005 1.1044 1.1038 1.1032 1.1024 1.0988 1.1024 1.1031 1.1058 1.1058 1.1015 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 9 10 10 12 1 1 1 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 2 2 3 1 1 4 2 2 2 20 20 21 5 5 5 23 23 24 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 12 19 19 7 8 9 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 3 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 116.6087 115.171 122.068 117.1979 120.6511 110.1019 103.3528 108.0432 112.4883 114.304 107.8969 110.1527 110.7552 108.9803 108.4369 108.9861 109.5038 110.0997 109.4669 110.2491 108.7608 109.228 109.007 123.53 111.2821 124.9626 124.5866 108.8004 126.6124 104.7556 109.6644 110.3631 111.2731 111.3923 109.3166 111.3079 111.3153 107.8611 108.9646 108.7489 108.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 11 11 9 9 9 12 12 19 19 10 10 10 19 19 19 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 7 7 8 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 9 9 11 11 11 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 9 4 5 3 6 20 21 22 1 4 1 4 23 24 25 23 24 25 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 3 2 3 2 71.5521 -168.0837 -53.9102 -2.4128 177.8573 3.8459 178.629 -178.8656 61.6265 -58.8594 -179.4583 0.8188 -2.7528 177.5242 -121.0995 117.1221 -1.8795 62.3067 -59.4716 -178.4733 174.7065 -65.3369 55.188 60.0185 179.9751 -59.5 -63.4784 56.4782 177.0031 179.3542 -61.1348 58.7714 -61.9228 57.5882 177.4944 65.0753 -175.4137 -55.5076 147.2387 -38.068 24.3008 -161.0059 -101.6342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:7,8,12,11,9,10,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:25OOO1O1NCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s3s6;s1s4s5;s2;s5;s7;s7;s7;s8;s8;s8;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.537669 0.000000 2.783093 2.303011 0.000000 2.296657 3.406478 3.100765 0.000000 2.254089 5.198910 4.070632 2.319929 0.000000 1.421228 2.379217 2.433657 2.701654 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AuxInfo=1/0/N:7,8,12,11,9,10,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:25OOO1O1NCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s3s6;s1s4s5;s2;s5;s7;s7;s7;s8;s8;s8;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626061 0.000000 2.868931 2.326922 0.000000 2.368835 3.437790 3.135433 0.000000 2.267724 5.250312 4.111384 2.353345 0.000000 1.496314 2.429693 2.486905 2.816585 3.653651 0.000000 2.486613 2.749145 3.758777 3.102156 4.306760 1.537257 0.000000 2.384525 3.316692 3.136629 4.287690 4.621284 1.542928 2.560907 0.000000 2.465762 1.390761 1.249330 2.791349 4.137151 1.550447 2.594029 2.500961 0.000000 1.414873 3.914550 3.123223 1.259507 1.373950 2.477356 3.097651 3.708396 2.896537 0.000000 4.833040 1.483923 2.729872 4.267442 6.171591 3.801415 4.214002 4.573695 2.427299 4.912358 0.000000 3.668280 6.194191 5.074861 2.911717 1.464352 4.946783 5.449831 6.036014 5.208511 2.483637 6.928801 0.000000 3.442619 2.568553 4.118954 3.971757 5.365880 2.178412 1.102194 2.813274 2.879269 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3.306863 5.723998 1.098829 7.760926 4.123203 4.459820 5.664258 4.838580 6.197284 5.579599 7.615412 0.000000 4.904711 2.125650 2.749697 3.884302 5.847318 4.156709 4.614811 5.143511 2.721230 4.679255 1.102431 6.399834 4.589152 4.331122 5.702377 5.112124 6.140059 5.265877 6.502341 1.817084 0.000000 5.159317 2.134994 2.674884 4.948254 6.583157 4.141624 4.824745 4.595533 2.712139 5.402822 1.103147 7.413001 4.566895 4.944937 5.870907 4.292492 5.679406 4.590429 7.015190 1.818967 1.799128 0.000000 4.297044 7.031429 6.066350 3.682141 2.131634 5.618045 5.934083 6.666226 6.082901 3.223866 7.861317 1.105774 7.013391 5.479112 5.882806 7.659072 6.650284 6.724017 2.585539 8.640643 7.365877 8.395938 0.000000 4.279649 6.724733 5.284282 3.649493 2.131775 5.575238 6.283921 6.551672 5.660818 3.201357 7.309921 1.105838 7.303864 5.910157 6.470611 7.535354 6.761716 6.352227 2.570528 8.216143 6.712159 7.677058 1.800111 0.000000 3.914540 5.814111 4.953978 2.442243 2.084961 4.958247 5.308097 6.237108 5.020942 2.534569 6.432601 1.101498 6.289696 4.684311 5.584425 7.105906 6.500164 6.311192 3.016838 7.189835 5.805035 7.025951 1.794163 1.792170 0.000000 1.3949578 0.6123433 0.5242407 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4580 LenP2D= 15629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.17D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.086239890583 -628.992329127222 0.093910763361 -629.306184304933 -0.313855177711 -629.343367932739 -0.037183627806 -629.419847304295 -0.076479371555 -629.425331501432 -0.005484197137 -629.426412162766 -0.001080661334 -629.426534662324 -0.000122499558 -629.426542454903 -0.000007792579 -629.426639800986 -0.000097346083 -629.426639989665 -0.000000188679 -629.426640046877 -0.000000057212 -629.426640096423 -0.000000049546 -629.426640106448 -0.000000010025 -629.426640107802 -0.000000001354 -629.426640107804 -0.000000000002 -629.426640107822 -0.000000000017 -629.426640107835 -0.000000000013 -629.426640108 18 6.273917029280e+02 -3.050429581429e+03 1.005862254317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96510435e-01 5.58018001e-01 -7.50531878e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017669888 0.021899726 0.028855112 0.005590381 0.013915151 -0.012685776 -0.001643077 -0.020203873 0.031142502 0.012708909 -0.038430481 -0.027308796 0.014201283 0.008553063 -0.000394642 0.025819903 0.004870371 -0.026389738 0.011190734 0.007102589 -0.020874075 -0.002977274 0.005677915 0.010631346 -0.011812110 0.012992593 -0.015577104 -0.035092875 0.007402671 0.019770605 0.014302232 -0.018542557 0.001742427 -0.002849089 0.002603144 0.002762343 0.004332944 0.002994320 0.000626145 -0.001952212 -0.003993151 0.003691356 -0.004286833 0.005990902 0.002132344 0.003831700 -0.001662496 -0.003574905 -0.002670656 0.003557095 -0.004409290 -0.000624803 -0.002043837 0.005823499 0.002333560 0.003680734 0.002812201 0.001912959 0.003304986 -0.005624359 -0.003498933 -0.005115274 0.003719242 0.001256691 -0.002903991 0.007366943 -0.009975230 -0.001387542 -0.005886844 -0.006403510 -0.008291820 0.004098868 0.003975195 -0.001970237 -0.002449405 0.038430481 0.012495793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -629.443094841075 -629.443215090683 -0.000120249608 -629.443214569606 0.000000521077 -629.443215552125 -0.000000982520 -629.443203813263 0.000011738863 -629.443203914902 -0.000000101639 -629.443203917617 -0.000000002715 -629.443203955576 -0.000000037960 -629.443203968923 -0.000000013347 -629.443203969288 -0.000000000365 -629.443203969310 -0.000000000022 -629.443203969325 -0.000000000015 -629.443203969 12 6.265740568510e+02 -3.020562726453e+03 9.915568745251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805650 -18.793619 -18.755430 -18.740063 -14.029427 -10.039564 -10.024312 -9.984363 -9.946914 -9.930291 -9.895371 -9.883625 -1.010469 -0.996100 -0.928396 -0.919424 -0.850240 -0.735525 -0.659724 -0.646828 -0.627484 -0.569612 -0.543484 -0.518686 -0.478475 -0.434515 -0.423660 -0.422301 -0.408274 -0.406421 -0.393445 -0.382666 -0.378815 -0.369049 -0.350830 -0.350038 -0.343934 -0.332496 -0.328233 -0.312984 -0.305841 -0.297373 -0.253686 -0.246681 -0.224411 -0.221677 -0.215916 -0.044538 0.000025 0.040160 0.055093 0.076216 0.094694 0.107174 0.109090 0.122164 0.126132 0.127430 0.145971 0.147950 0.159714 0.164244 0.173104 0.175994 0.179298 0.184819 0.195777 0.201583 0.214706 0.230213 0.234514 0.238112 0.247892 0.254398 0.262186 0.276711 0.286871 0.293751 0.304096 0.315225 0.327436 0.333932 0.349504 0.376632 0.382717 0.409235 0.423958 0.433092 0.446875 0.468559 0.495757 0.507865 0.519773 0.537342 0.557315 0.574615 0.595868 0.628395 0.680828 0.696159 0.755253 0.764935 0.800603 0.819889 0.832685 0.841859 0.857901 0.878692 0.894956 0.920922 0.928324 0.952106 0.964999 0.970628 1.029601 1.038727 1.052055 1.066011 1.086664 1.089577 1.104472 1.107365 1.116097 1.146939 1.182060 1.199492 1.257201 1.275895 1.383789 1.399669 1.684693 1.698852 1.757391 1.796282 22.350736 22.433267 22.508145 22.541382 22.569620 22.631792 22.651716 31.475013 41.512760 41.541314 41.564963 41.568873 29.115810 29.115755 29.116734 29.117528 22.046239 15.959572 15.956342 15.960545 15.958426 15.958278 15.955284 15.955494 2.419313 2.471731 2.797256 2.774124 2.054225 1.603811 1.642970 1.587351 1.388756 1.622057 1.765312 1.618684 1.759563 1.418561 1.472537 1.447471 1.249858 1.999049 1.490807 1.605576 1.693288 1.245539 1.292805 1.343894 1.258216 1.395490 1.472631 1.469970 2.029191 2.177653 2.319819 2.384733 2.421826 2.412387 1.964566 2.360979 2.396041 2.121675 1.868110 1.623640 1.401339 1.459440 1.282267 1.263544 1.513483 1.273190 1.349078 1.594755 1.259444 1.319646 1.057435 1.078510 1.110302 1.213560 1.597559 1.279788 1.338501 1.618590 1.432315 1.380994 1.674703 1.815652 1.784882 1.895206 1.991325 2.018010 1.475588 1.865085 1.612450 1.390449 2.548322 2.516317 2.151614 2.078950 2.188739 1.803644 2.037510 2.410514 1.885062 2.786311 2.685985 2.175117 2.254109 2.574126 2.368479 2.286004 2.413959 2.431569 2.625394 2.629567 2.816776 2.843113 2.761980 2.888075 2.984735 2.828295 2.978018 2.914197 2.798619 2.927290 2.818299 3.005723 2.689029 2.695844 2.539812 2.549926 2.651649 2.646391 2.704298 2.654102 2.646514 2.614894 2.745498 2.803767 3.149420 3.056673 3.247866 3.604976 5.104310 5.186112 5.409565 5.378670 57.398255 57.405155 57.391320 57.392904 57.405420 57.377078 57.396108 80.073675 105.847862 105.843784 105.845534 105.839732 6.265740568510D+02 PT1400.800S 2017-08-30T19:17:50.000+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 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.285726 -0.228404 -0.214129 -0.279195 -0.380478 0.278193 -0.750421 -0.750288 0.203649 0.331161 -0.520545 -0.619765 0.225807 0.286335 0.219797 0.228972 0.237708 0.246043 0.323290 0.234138 0.250283 0.235863 0.226335 0.231672 0.269704 0.00000 -10.03956 -10.02431 -9.98436 -9.94691 -9.93029 -9.89537 -9.88363 -1.01047 -0.99610 -0.92840 -0.91942 -0.85024 -0.73552 -0.65972 -0.64683 -0.62748 -0.56961 -0.54348 -0.51869 -0.47847 -0.43452 -0.42366 -0.42230 -0.40827 -0.40642 -0.39344 -0.38267 -0.37882 -0.36905 -0.35083 -0.35004 -0.34393 -0.33250 -0.32823 -0.31298 -0.30584 -0.29737 -0.25369 -0.24668 -0.22441 -0.22168 -0.21592 -0.04454 0.00003 0.04016 0.05509 0.07622 0.09469 0.10717 0.10909 0.12216 0.12613 0.12743 0.14597 0.14795 0.15971 0.16424 0.17310 0.17599 0.17930 0.18482 0.19578 0.20158 0.21471 0.23021 0.23451 0.23811 0.24789 0.25440 0.26219 0.27671 0.28687 0.29375 0.30410 0.31523 0.32744 0.33393 0.34950 0.37663 0.38272 0.40924 0.42396 0.43309 0.44687 0.46856 0.49576 0.50787 0.51977 0.53734 0.55731 0.57462 0.59587 0.62840 0.68083 0.69616 0.75525 0.76494 0.80060 0.81989 0.83269 0.84186 0.85790 0.87869 0.89496 0.92092 0.92832 0.95211 0.96500 0.97063 1.02960 1.03873 1.05206 1.06601 1.08666 1.08958 1.10447 1.10737 1.11610 1.14694 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13239 0.85929 0.94644 0.91222 1.00467 1.14610 1.26654 0.24307 0.35177 0.46002 1.13241 0.85926 0.95319 0.88975 1.11059 1.09936 1.20431 0.30444 0.30707 0.39907 1.13253 0.85913 0.97682 0.85552 1.16321 1.16253 1.05063 0.40422 0.36819 0.26105 1.13251 0.85920 0.97097 0.85910 1.22838 1.08945 1.06834 0.41186 0.31848 0.35886 1.15908 0.83130 0.81865 0.69687 0.96473 1.03503 1.12971 0.12836 0.23522 0.38245 1.17454 0.81385 0.75161 0.48870 0.68237 0.89137 0.91390 0.00623 0.03286 -0.01747 1.17421 0.81429 0.72538 0.70124 0.93856 0.94041 0.84535 0.21513 0.22336 0.12231 1.17423 0.81423 0.72680 0.70777 0.92206 0.87747 0.91745 0.20460 0.17024 0.20259 1.17466 0.81386 0.80686 0.26304 0.77105 0.84712 0.80819 0.12100 0.07582 0.09512 1.17453 0.81435 0.80285 0.12503 0.84560 0.81081 0.80708 0.04132 0.10660 0.12554 1.17437 0.81432 0.75203 0.67364 0.90055 0.76368 0.96437 0.17441 0.10138 0.18409 1.17424 0.81445 0.73175 0.69836 0.86990 0.86447 0.95645 0.14358 0.14735 0.20927 0.50761 0.26336 0.50621 0.22446 0.50880 0.27804 0.50828 0.27292 0.50852 0.25939 0.50743 0.24014 0.49062 0.18175 0.51335 0.25589 0.50904 0.23822 0.50970 0.25164 0.51155 0.26165 0.51118 0.25807 0.50462 0.22449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.322507 -0.259448 -0.233850 -0.297133 -0.381387 0.262031 -0.700260 -0.717430 0.223290 0.346282 -0.502837 -0.609826 0.229032 0.269339 0.213158 0.218796 0.232094 0.252424 0.327631 0.230762 0.252733 0.238664 0.226802 0.230755 0.270887 0.00000 -2.12931673e-01 5.40868921e-01 -2.92346342e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5412 1.3748 -0.0743 1.4793 -51.2552 -67.4545 -76.1398 -2.7782 -3.7285 0.6286 13.6946 -2.5047 -11.1900 -2.7782 -3.7285 0.6286 -29.5482 -7.9184 6.9997 12.8926 -22.0295 14.3856 -3.9660 5.7848 3.0643 2.7310 -1625.0869 -718.3333 -370.7661 -52.8030 -8.1026 -38.2627 10.3973 8.7139 16.4814 -388.9491 -370.8960 -188.1685 13.6284 -3.4295 -6.1973 0 -629.443204 8.005E-9 2.149E-5 10.1816242,-1.8621506,-8.3194735,-2.065528,-2.7720177,0.4673506 C01[X(C7H13N1O4)] -0.2129317 0.5408689 -0.0292346 @ -0.000045370 -0.000006604 0.000047735 -0.000026291 0.000035909 -0.000052474 0.000005938 0.000019089 -0.000038123 -0.000009860 0.000029696 0.000003561 0.000006473 -0.000003166 -0.000009859 0.000059968 -0.000016816 -0.000028450 -0.000027639 -0.000023460 0.000018244 -0.000014337 0.000020467 -0.000017343 -0.000026031 0.000016694 0.000074817 0.000024111 -0.000037236 -0.000008244 0.000039981 -0.000046339 0.000035437 -0.000005300 -0.000002660 0.000002757 0.000006864 0.000009789 -0.000005282 0.000003039 0.000003142 -0.000002443 0.000000845 0.000004690 0.000000300 0.000008216 -0.000001978 0.000016204 0.000016461 0.000000481 -0.000002574 -0.000004950 -0.000008553 -0.000000627 -0.000011536 0.000004334 -0.000013766 0.000003667 0.000003084 -0.000000697 0.000000693 0.000006083 -0.000011659 -0.000003693 0.000002092 -0.000005974 -0.000002343 -0.000002818 0.000002630 0.000002712 -0.000007800 -0.000000474 -0.000001616 0.000001880 -0.000003697 162.07919999999996 AuxInfo=1/0/N:7,8,12,11,9,10,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:25OOO1O1NCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s3s6;s1s4s5;s2;s5;s7;s7;s7;s8;s8;s8;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000156121 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:7,8,12,11,9,10,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:25OOO1O1NCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s3s6;s1s4s5;s2;s5;s7;s7;s7;s8;s8;s8;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18588.inp" -scrdir="/scratch/" chk=000156121-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 000156121 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 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 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| 0.000070 0.000022 0.016517 0.004481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.634001e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.9886103188 146 340 146 47 47 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:7,8,12,11,9,10,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:25OOO1O1NCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s3s6;s1s4s5;s2;s5;s7;s7;s7;s8;s8;s8;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626061 0.000000 2.868931 2.326921 0.000000 2.368834 3.437789 3.135432 0.000000 2.267724 5.250312 4.111384 2.353345 0.000000 1.496314 2.429692 2.486904 2.816585 3.653651 0.000000 2.486613 2.749145 3.758776 3.102155 4.306760 1.537257 0.000000 2.384525 3.316692 3.136629 4.287689 4.621284 1.542928 2.560907 0.000000 2.465761 1.390761 1.249329 2.791348 4.137150 1.550447 2.594029 2.500960 0.000000 1.414872 3.914550 3.123223 1.259507 1.373949 2.477356 3.097651 3.708397 2.896537 0.000000 4.833040 1.483923 2.729872 4.267441 6.171591 3.801414 4.214002 4.573695 2.427300 4.912359 0.000000 3.668281 6.194192 5.074862 2.911717 1.464353 4.946783 5.449831 6.036015 5.208511 2.483637 6.928802 0.000000 3.442618 2.568552 4.118953 3.971756 5.365879 2.178412 1.102194 2.813274 2.879269 4.108847 3.974700 6.496843 0.000000 2.790642 2.832252 3.935437 2.494809 4.102768 2.184783 1.100495 3.516075 2.833856 2.864052 4.146359 5.012925 1.786936 0.000000 2.683527 3.833510 4.604087 3.686289 4.391669 2.165034 1.104448 2.791972 3.529754 3.418214 5.307646 5.576852 1.796307 1.800692 0.000000 3.369765 3.167379 3.523849 4.970644 5.626910 2.183958 2.829740 1.103839 2.777812 4.596281 4.342368 7.005297 2.633746 3.831209 3.178262 0.000000 2.613349 4.254348 4.122227 4.745782 4.730011 2.175367 2.785400 1.103205 3.466440 4.004089 5.593721 6.180299 3.135681 3.796014 2.561187 1.794110 0.000000 2.604027 3.745908 2.870951 4.579207 4.612912 2.184772 3.512084 1.102379 2.698647 3.880870 4.776448 6.014478 3.827803 4.348551 3.784996 1.798662 1.795678 0.000000 2.337059 5.728039 4.427107 3.223826 1.020044 3.831001 4.615537 4.478723 4.501724 2.051675 6.719446 2.169753 5.667425 4.631349 4.541658 5.555072 4.434536 4.355762 0.000000 5.642849 2.059141 3.794315 4.977094 7.032641 4.487254 4.578995 5.233702 3.306864 5.723999 1.098830 7.760927 4.123204 4.459820 5.664259 4.838581 6.197285 5.579600 7.615413 0.000000 4.904711 2.125651 2.749697 3.884301 5.847318 4.156709 4.614810 5.143511 2.721230 4.679255 1.102431 6.399834 4.589151 4.331122 5.702377 5.112125 6.140059 5.265877 6.502341 1.817084 0.000000 5.159317 2.134994 2.674884 4.948254 6.583157 4.141624 4.824745 4.595533 2.712140 5.402823 1.103147 7.413001 4.566895 4.944938 5.870907 4.292492 5.679407 4.590430 7.015190 1.818967 1.799128 0.000000 4.297044 7.031430 6.066350 3.682141 2.131635 5.618046 5.934082 6.666227 6.082901 3.223866 7.861317 1.105774 7.013391 5.479113 5.882807 7.659073 6.650284 6.724018 2.585539 8.640644 7.365878 8.395939 0.000000 4.279649 6.724733 5.284282 3.649492 2.131775 5.575238 6.283920 6.551672 5.660817 3.201356 7.309920 1.105838 7.303863 5.910156 6.470611 7.535354 6.761716 6.352226 2.570528 8.216143 6.712158 7.677058 1.800111 0.000000 3.914540 5.814111 4.953978 2.442243 2.084962 4.958248 5.308097 6.237108 5.020942 2.534569 6.432601 1.101498 6.289696 4.684311 5.584426 7.105906 6.500164 6.311192 3.016837 7.189836 5.805035 7.025951 1.794164 1.792169 0.000000 C7H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:7,8,12,11,9,10,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:25OOO1O1NCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s2s3s6;s1s4s5;s2;s5;s7;s7;s7;s8;s8;s8;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3949580 0.6123433 0.5242407 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= 4851 NPrTT= 24601 LenC2= 4580 LenP2D= 15629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.17D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.106831726913 -628.951201093043 0.155630633870 -629.308498872415 -0.357297779372 -629.349070071958 -0.040571199543 -629.432835405944 -0.083765333986 -629.441823221482 -0.008987815538 -629.442998429074 -0.001175207592 -629.443194317687 -0.000195888613 -629.443209900008 -0.000015582321 -629.443208611269 0.000001288739 -629.443208574508 0.000000036761 -629.443208768440 -0.000000193932 -629.443208790209 -0.000000021769 -629.443208806364 -0.000000016155 -629.443208807665 -0.000000001302 -629.443208807698 -0.000000000033 -629.443208807685 0.000000000014 -629.443208808 17 6.265740356260e+02 -3.020562704945e+03 9.915568501922e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178156. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 1.21D+02 5.65D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 5.63D+01 2.38D+00. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 9.52D-02 3.16D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 3.71D-05 6.25D-04. 41 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 3.28D-09 8.01D-06. 4 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 2.65D-13 5.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.694 -0.332 92.461 -7.477 -2.194 81.206 172.854 4.849 150.089 -27.993 -8.754 150.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT903.900S 2017-08-30T19:21:50.000+02:00 -18.80565 -18.79361 -18.75543 -18.74007 -14.02943 -10.03956 -10.02431 -9.98436 -9.94692 -9.93029 -9.89537 -9.88363 -1.01047 -0.99610 -0.92840 -0.91942 -0.85024 -0.73553 -0.65972 -0.64683 -0.62748 -0.56961 -0.54348 -0.51869 -0.47848 -0.43451 -0.42366 -0.42230 -0.40827 -0.40642 -0.39344 -0.38267 -0.37882 -0.36905 -0.35083 -0.35004 -0.34393 -0.33250 -0.32823 -0.31298 -0.30584 -0.29737 -0.25369 -0.24668 -0.22441 -0.22168 -0.21592 -0.04454 0.00003 0.04016 0.05510 0.07622 0.09470 0.10717 0.10909 0.12217 0.12613 0.12743 0.14598 0.14795 0.15972 0.16425 0.17311 0.17601 0.17930 0.18482 0.19578 0.20158 0.21471 0.23024 0.23452 0.23811 0.24790 0.25440 0.26220 0.27671 0.28687 0.29375 0.30410 0.31523 0.32744 0.33393 0.34951 0.37663 0.38273 0.40923 0.42397 0.43311 0.44687 0.46857 0.49575 0.50787 0.51978 0.53736 0.55732 0.57461 0.59587 0.62839 0.68083 0.69616 0.75525 0.76495 0.80061 0.81989 0.83269 0.84186 0.85791 0.87869 0.89495 0.92093 0.92834 0.95212 0.96500 0.97063 1.02961 1.03872 1.05206 1.06602 1.08666 1.08958 1.10448 1.10737 1.11610 1.14694 1.18206 1.19950 1.25720 1.27590 1.38379 1.39968 1.68471 1.69885 1.75739 1.79629 22.35074 22.43327 22.50815 22.54138 22.56962 22.63179 22.65172 31.47501 41.51276 41.54131 41.56496 41.56887 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.322545 -0.259456 -0.233867 -0.297147 -0.381422 0.262107 -0.700298 -0.717455 0.223318 0.346315 -0.502829 -0.609768 0.229034 0.269344 0.213164 0.218796 0.232101 0.252427 0.327629 0.230761 0.252730 0.238661 0.226786 0.230742 0.270873 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 N C C C C C C C -0.322545 -0.259456 -0.233867 -0.297147 -0.053793 0.262107 0.011244 -0.014131 0.223318 0.346315 0.219322 0.118634 0.00000 2.07419085e-01 5.43571567e-01 1.45904610e-02 1.18694152e+02 -3.32181921e-01 9.24605420e+01 -7.47746973e+00 -2.19401158e+00 8.12055985e+01 -8.0392 -3.4222 0.0004 0.0007 0.0013 9.4807 25.9715 52.7708 93.7722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6736 52.7380 93.7586 101.7019 111.5919 122.7984 141.8805 163.6066 190.3923 214.4066 238.7103 256.3738 263.3220 305.9412 314.9095 339.4765 362.0889 413.2592 528.6837 573.2314 587.0339 669.9606 698.5191 710.6725 757.0245 826.9587 896.2722 929.2594 940.4435 948.6509 1009.0384 1094.7641 1112.8557 1113.3678 1126.4101 1145.7289 1147.9984 1158.8096 1210.1288 1221.1979 1249.4619 1374.8369 1392.1422 1420.2078 1430.5478 1451.4625 1451.6265 1461.1603 1463.9304 1464.8359 1468.8891 1484.5845 1488.4168 1516.5536 1640.1604 1672.6124 2979.1423 2998.5966 3005.0899 3005.9907 3056.3190 3099.3335 3106.0420 3109.7062 3112.2718 3112.7355 3126.6888 3150.8894 3578.3068 5.0352 3.9608 1.3296 1.0889 2.7890 3.5715 3.4111 3.5431 1.6500 1.5571 1.4252 3.8568 1.9312 3.2012 3.6237 4.8197 5.1199 3.6633 4.1120 1.1975 3.0542 5.8868 11.6598 6.8928 5.6798 3.8538 4.0157 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