Gaussian 09 GINC-KIMIK2131 CBGUSER 000070467 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,4,5,6,3,7,8,2,1/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,10.1/rA:26O1CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s8;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30718.inp" -scrdir="/scratch/" chk=000070467.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070467 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R25 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 7 3 4 5 7 6 11 12 13 14 15 16 17 18 8 19 20 9 10 21 22 23 24 25 26 1.2271 1.5483 1.5351 1.5374 1.5268 1.5074 1.0951 1.0996 1.0948 1.0948 1.0968 1.0957 1.0963 1.0963 1.3467 1.0893 1.1049 1.5024 1.5057 1.0948 1.0949 1.0947 1.0959 1.0898 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 3 3 3 4 4 5 2 2 2 6 6 11 2 2 2 13 13 14 2 2 2 16 16 17 3 3 8 1 1 2 6 6 9 8 8 8 21 21 22 8 8 8 24 24 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 5 7 7 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 2 20 20 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 111.8591 109.0273 109.2806 108.9992 110.7357 106.7941 114.5829 110.2914 109.1449 111.5742 106.3375 104.294 111.3939 112.148 110.7726 108.6101 107.2682 106.4008 111.2261 111.172 111.3739 107.9384 107.8746 107.0684 127.9797 114.6513 117.3648 124.6206 120.0039 115.375 125.2872 120.37 114.3403 110.3883 111.5539 110.4719 107.7942 108.7098 107.8166 109.6149 115.5465 109.6999 106.5474 107.8648 107.2705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 4 4 5 5 2 2 11 11 12 12 3 3 19 19 6 6 6 10 10 10 6 6 6 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 20 1 20 1 20 8 19 8 19 8 19 9 10 9 10 21 22 23 21 22 23 24 25 26 24 25 26 62.9898 -63.8985 -177.9152 -176.3867 56.725 -57.2918 -59.9999 173.1118 59.0951 57.5921 -64.3805 176.9054 -63.0477 174.9797 56.2656 179.7525 57.7799 -60.9342 -62.1657 177.519 58.2055 60.1968 -60.1185 -179.432 179.8701 59.5548 -59.7587 123.653 -56.6013 -0.0028 179.7429 -118.5491 61.1966 -94.7686 84.449 31.458 -149.3244 144.5728 -36.2096 -179.9946 -0.6002 0.8061 -179.7995 -120.3976 -0.5734 119.3351 60.1759 -179.9999 -60.0915 -123.9907 -3.6292 117.7465 55.4668 175.8283 -62.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4129 LenP2D= 14533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.94D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00108 0.00260 0.00283 0.00314 0.00460 0.00720 0.01324 0.01578 0.02994 0.04009 0.04172 0.04298 0.05117 0.05374 0.05476 0.05532 0.05570 0.05598 0.06190 0.06907 0.07070 0.07247 0.07332 0.09216 0.12868 0.15017 0.15216 0.15645 0.15935 0.15987 0.15999 0.16000 0.16002 0.16009 0.16017 0.16027 0.16038 0.16066 0.16161 0.16376 0.16549 0.21300 0.22184 0.23108 0.24226 0.26008 0.28568 0.28874 0.29274 0.30187 0.32105 0.32472 0.32999 0.33488 0.33820 0.34002 0.34070 0.34102 0.34137 0.34181 0.34204 0.34228 0.34274 0.34279 0.34286 0.34694 0.35032 0.35648 0.35846 0.59103 0.88365 RFO step: Lambda=-9.13978699D-09. 1 2 3 0.00104798 0.00000107 0.00000000 0.00000103 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.36692 2.97560 2.91171 2.94726 2.89439 2.86217 2.08919 2.10202 2.08973 2.08477 2.08618 2.08918 2.08782 2.09185 2.57874 2.08260 2.12779 2.87460 2.86999 2.09451 2.08554 2.09448 2.09410 2.08218 2.09415 1.95521 1.88969 1.87695 1.93987 1.94652 1.85107 1.99399 1.87543 1.87953 1.94579 1.90819 1.85466 1.92634 1.93494 1.93300 1.89176 1.89678 1.87965 1.91506 1.93909 1.94928 1.88659 1.88230 1.88951 2.23757 2.00414 2.04146 2.20370 2.10269 1.97668 2.10532 2.18016 1.99770 1.93643 1.95268 1.93826 1.88608 1.85958 1.88729 1.92890 1.97872 1.92748 1.88229 1.85895 1.88275 1.05123 -1.11723 -3.10877 -3.08670 1.02803 -0.96351 -1.09359 3.02113 1.02960 1.10679 -0.98953 -3.07504 -1.00979 -3.10612 1.09156 -3.07148 1.11538 -0.97013 -1.04380 -3.12900 1.04250 1.11074 -0.97446 -3.08615 -3.05392 1.14407 -0.96762 2.22910 -0.92857 0.07894 -3.07873 -2.03531 1.09020 -2.12297 1.02443 0.00740 -3.12839 2.05287 -1.08291 -3.13297 0.00865 0.00271 -3.13885 -2.11666 -0.00887 2.10175 1.02490 3.13270 -1.03987 -2.11139 0.00419 2.11932 1.03023 -3.13737 -1.02225 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00012 0.00001 0.00002 -0.00011 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00014 0.00000 0.00007 0.00000 0.00006 0.00002 -0.00001 -0.00008 0.00003 0.00006 -0.00001 0.00001 -0.00003 0.00001 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 0.00004 -0.00004 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00009 0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00041 -0.00043 -0.00041 -0.00050 -0.00052 -0.00050 -0.00045 -0.00046 -0.00045 -0.00056 -0.00051 -0.00056 -0.00047 -0.00042 -0.00047 -0.00053 -0.00048 -0.00053 -0.00047 -0.00043 -0.00045 -0.00064 -0.00060 -0.00062 -0.00055 -0.00052 -0.00054 -0.00071 -0.00061 -0.00062 -0.00052 -0.00067 -0.00057 -0.00001 0.00008 -0.00008 0.00001 -0.00003 0.00006 0.00004 0.00015 -0.00005 0.00006 0.00117 0.00118 0.00120 0.00107 0.00109 0.00111 0.00132 0.00137 0.00133 0.00142 0.00147 0.00143 0.00000 0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00007 -0.00011 0.00005 0.00000 0.00013 0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00004 0.00001 -0.00002 -0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00074 0.00070 0.00073 0.00076 0.00072 0.00074 0.00082 0.00077 0.00080 0.00002 -0.00003 0.00000 0.00007 0.00002 0.00005 -0.00012 -0.00017 -0.00014 0.00010 0.00008 0.00013 0.00009 0.00007 0.00012 0.00020 0.00018 0.00023 -0.00055 -0.00044 -0.00047 -0.00036 -0.00062 -0.00051 0.00012 0.00010 0.00015 0.00013 0.00016 0.00013 0.00003 -0.00007 0.00005 -0.00005 0.00067 0.00062 0.00064 0.00076 0.00071 0.00073 0.00107 0.00102 0.00104 0.00097 0.00092 0.00095 0.00001 0.00014 0.00000 -0.00003 -0.00012 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00013 -0.00007 -0.00005 0.00005 0.00006 0.00015 0.00003 -0.00009 -0.00001 0.00008 -0.00002 0.00001 -0.00003 0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00008 0.00002 -0.00001 -0.00005 -0.00002 -0.00002 0.00033 0.00027 0.00031 0.00026 0.00020 0.00024 0.00037 0.00031 0.00036 -0.00054 -0.00054 -0.00056 -0.00040 -0.00040 -0.00042 -0.00065 -0.00065 -0.00067 -0.00037 -0.00035 -0.00032 -0.00055 -0.00053 -0.00050 -0.00035 -0.00033 -0.00031 -0.00126 -0.00105 -0.00110 -0.00089 -0.00128 -0.00107 0.00011 0.00018 0.00008 0.00014 0.00012 0.00019 0.00007 0.00008 0.00001 0.00001 0.00184 0.00181 0.00184 0.00184 0.00180 0.00184 0.00239 0.00239 0.00237 0.00239 0.00240 0.00238 2.36693 2.97574 2.91171 2.94723 2.89427 2.86213 2.08919 2.10202 2.08974 2.08476 2.08619 2.08917 2.08783 2.09185 2.57873 2.08260 2.12778 2.87460 2.86997 2.09451 2.08554 2.09447 2.09412 2.08219 2.09415 1.95508 1.88962 1.87691 1.93992 1.94658 1.85121 1.99402 1.87535 1.87951 1.94587 1.90817 1.85467 1.92631 1.93497 1.93304 1.89176 1.89676 1.87963 1.91509 1.93910 1.94928 1.88656 1.88233 1.88948 2.23753 2.00415 2.04149 2.20371 2.10267 1.97669 2.10536 2.18014 1.99769 1.93639 1.95268 1.93825 1.88608 1.85960 1.88732 1.92898 1.97874 1.92747 1.88225 1.85893 1.88273 1.05156 -1.11696 -3.10846 -3.08644 1.02822 -0.96327 -1.09322 3.02145 1.02995 1.10625 -0.99007 -3.07560 -1.01019 -3.10651 1.09114 -3.07213 1.11473 -0.97080 -1.04417 -3.12934 1.04218 1.11019 -0.97499 -3.08665 -3.05427 1.14374 -0.96792 2.22784 -0.92962 0.07785 -3.07962 -2.03660 1.08913 -2.12286 1.02460 0.00747 -3.12825 2.05300 -1.08272 -3.13290 0.00873 0.00272 -3.13885 -2.11482 -0.00706 2.10359 1.02674 3.13451 -1.03803 -2.10900 0.00658 2.12169 1.03262 -3.13498 -1.01987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.004816 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.171919e-08 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 R25 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 7 3 4 5 7 6 11 12 13 14 15 16 17 18 8 19 20 9 10 21 22 23 24 25 26 1.2525 1.5746 1.5408 1.5596 1.5316 1.5146 1.1056 1.1123 1.1058 1.1032 1.104 1.1055 1.1048 1.107 1.3646 1.1021 1.126 1.5212 1.5187 1.1084 1.1036 1.1084 1.1081 1.1018 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 3 3 3 4 4 5 2 2 2 6 6 11 2 2 2 13 13 14 2 2 2 16 16 17 3 3 8 1 1 2 6 6 9 8 8 8 21 21 22 8 8 8 24 24 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 5 7 7 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 2 20 20 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 112.0254 108.2711 107.5415 111.1466 111.5275 106.0584 114.2474 107.4545 107.689 111.4854 109.3312 106.2645 110.371 110.8641 110.7527 108.3897 108.6778 107.6958 109.725 111.1017 111.6855 108.0939 107.848 108.2609 128.2033 114.8288 116.9671 126.2629 120.4752 113.2555 120.626 124.9141 114.4598 110.9491 111.8801 111.0541 108.0647 106.5459 108.1338 110.518 113.3724 110.4367 107.8475 106.5102 107.8736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 4 4 5 5 2 2 11 11 12 12 3 3 19 19 6 6 6 10 10 10 6 6 6 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 20 1 20 1 20 8 19 8 19 8 19 9 10 9 10 21 22 23 21 22 23 24 25 26 24 25 60.2309 -64.0126 -178.1194 -176.855 58.9015 -55.2053 -62.6582 173.0983 58.9915 63.4144 -56.696 -176.187 -57.857 -177.9674 62.5417 -175.9828 63.9068 -55.5842 -59.8054 -179.2783 59.7307 63.6405 -55.8324 -176.8234 -174.9765 65.5506 -55.4403 127.7181 -53.2031 4.5232 -176.3981 -116.6148 62.464 -121.6374 58.6952 0.4239 -179.2435 117.621 -62.0464 -179.506 0.4957 0.1553 -179.843 -121.2759 -0.508 120.4214 58.7226 179.4905 -59.5801 -120.9736 0.2401 121.4281 59.028 -179.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,10,4,5,6,3,7,8,2,1/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,10.1/rA:26O1CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s8;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442430 0.000000 3.503200 1.548332 0.000000 2.800017 1.535120 2.554186 0.000000 3.424208 1.537364 2.512547 2.501344 0.000000 3.667438 2.571283 1.507403 3.111425 3.890015 0.000000 1.227056 1.526777 2.507891 2.519388 2.459860 3.026627 0.000000 4.511536 3.498555 2.566031 3.490250 4.843575 1.346738 4.101799 0.000000 5.307757 4.824600 3.962853 4.726076 6.250670 2.531561 5.132252 1.502450 0.000000 5.262679 3.812235 3.037688 3.395874 4.926806 2.476159 4.825791 1.505724 2.527722 0.000000 4.440547 2.184667 1.095149 2.836494 2.725964 2.164637 3.462248 2.796600 4.274562 2.751481 0.000000 3.868401 2.173313 1.099634 3.495742 2.714535 2.100953 2.727864 3.326335 4.581608 3.969121 1.732976 0.000000 3.887016 2.186655 2.799820 1.094847 2.781743 3.454560 3.480676 3.598163 4.916058 3.049132 2.642345 3.795228 0.000000 2.746029 2.195968 2.864493 1.094766 3.474496 2.851568 2.777643 2.956703 3.960664 3.023013 3.275327 3.862947 1.778261 0.000000 2.772490 2.180331 3.508933 1.096795 2.718028 4.123558 2.782512 4.528182 5.672345 4.418357 3.818705 4.330438 1.764813 1.754861 0.000000 4.368284 2.187176 2.781647 2.756777 1.095687 4.214402 3.436115 4.981997 6.462062 4.757249 2.542072 3.089473 2.586689 3.791372 3.058436 0.000000 3.375562 2.186976 3.481669 2.755595 1.096320 4.734945 2.702828 5.642013 6.992638 5.699609 3.755115 3.720697 3.147175 3.748544 2.514494 1.772678 0.000000 3.815331 2.189472 2.751717 3.471285 1.096277 4.156949 2.707520 5.282579 6.654394 5.546053 3.044592 2.493422 3.792421 4.342733 3.736826 1.771925 1.763312 0.000000 3.551556 3.079498 2.197376 3.818976 4.386317 1.089263 3.003775 2.085372 2.727720 3.455744 3.056478 2.359122 4.359038 3.487342 4.711434 4.903561 5.166534 4.470567 0.000000 2.020463 2.235523 2.798922 3.520635 2.778898 3.371623 1.104861 4.619686 5.602439 5.487170 3.785844 2.562834 4.384578 3.818761 3.814393 3.799384 3.106234 2.567372 3.103514 0.000000 5.396503 5.170518 4.583233 4.767536 6.642288 3.238570 5.439758 2.145197 1.094751 2.794096 4.896031 5.337381 4.968084 3.843650 5.598254 6.858483 7.262990 7.178198 3.481229 6.062650 0.000000 5.157200 5.032255 4.191174 5.157677 6.483711 2.683913 5.034922 2.159836 1.094913 3.477109 4.714826 4.615459 5.533412 4.393262 6.052214 6.848554 7.206027 6.760522 2.421143 5.354143 1.769160 0.000000 6.342422 5.629835 4.580099 5.559048 6.966291 3.233878 6.068516 2.146195 1.094685 2.794698 4.699017 5.123855 5.590373 4.870319 6.554352 7.059319 7.785607 7.327200 3.478939 6.473585 1.779228 1.769360 0.000000 6.309811 4.792649 3.821990 4.459993 5.811819 3.206587 5.823491 2.139151 2.748027 1.095864 3.378554 4.613411 4.010829 4.115443 5.480526 5.538069 6.647889 6.353806 4.102830 6.397754 3.099039 3.757591 2.564970 0.000000 5.181659 3.323543 2.630471 2.958890 4.178692 2.663433 4.588629 2.206824 3.501294 1.089777 2.045331 3.579772 2.374672 2.951293 3.973759 3.840733 4.976748 4.831586 3.746942 5.239527 3.822141 4.345513 3.789559 1.751798 0.000000 5.307540 4.162955 3.751131 3.350798 5.325425 3.172176 5.099247 2.140019 2.805041 1.095584 3.565494 4.775496 3.004346 2.780966 4.223274 5.181282 5.935531 6.087564 4.076265 5.913820 2.626601 3.798308 3.188247 1.771399 1.759784 0.000000 2.0185511 0.7844431 0.6969777 -9.89223 -9.88533 -9.88377 -9.88109 -9.87432 -0.97009 -0.76245 -0.73069 -0.65894 -0.62653 -0.62112 -0.58837 -0.56813 -0.48582 -0.46337 -0.42579 -0.41833 -0.40869 -0.39542 -0.38537 -0.38122 -0.35456 -0.34866 -0.34257 -0.33738 -0.32738 -0.32542 -0.31614 -0.31021 -0.30330 -0.29137 -0.28139 -0.20592 -0.19730 -0.06635 -0.00640 0.08091 0.09399 0.10824 0.11237 0.11479 0.11862 0.12059 0.12985 0.14317 0.15039 0.16083 0.16167 0.16555 0.18443 0.18895 0.19058 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125 126 127 128 129 130 131 132 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 -18.76292 -9.97867 -9.91982 -9.90366 -9.90048 -9.89223 -9.88533 -9.88377 -9.88109 -9.87432 -0.97009 -0.76245 -0.73069 -0.65894 -0.62653 -0.62112 -0.58837 -0.56813 -0.48582 -0.46337 -0.42579 -0.41833 -0.40869 -0.39542 -0.38537 -0.38122 -0.35456 -0.34866 -0.34257 -0.33738 -0.32738 -0.32542 -0.31614 -0.31021 -0.30330 -0.29137 -0.28139 -0.20592 -0.19730 -0.06635 -0.00640 0.08091 0.09399 0.10824 0.11237 0.11479 0.11862 0.12059 0.12985 0.14317 0.15039 0.16083 0.16167 0.16555 0.18443 0.18895 0.19058 0.19527 0.21195 0.21353 0.22059 0.22549 0.22995 0.23438 0.25496 0.25540 0.28000 0.28988 0.29647 0.30595 0.32389 0.33484 0.35361 0.35922 0.36295 0.36804 0.38402 0.39479 0.40899 0.42038 0.42814 0.45995 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0.14459 0.09304 0.02860 0.07594 -0.07489 0.04196 0.00265 0.03838 -0.02139 0.07135 -0.04167 0.00712 0.07838 0.00074 -0.01177 0.00448 -0.00947 0.02792 -0.03626 0.02099 0.07965 0.02855 0.00673 0.01046 0.04321 -0.01255 -0.03886 -0.01691 -0.00645 -0.00673 0.03538 -0.03679 -0.02231 0.09563 0.03417 -0.01785 0.02205 -0.06067 -0.02556 -0.00830 0.05725 0.02775 0.04007 0.03684 0.02623 0.00874 -0.00902 -0.01060 0.02841 -0.03243 0.05889 0.03083 0.00110 -0.01721 0.01025 -0.07966 0.05510 0.02184 -0.04140 0.06243 0.01616 0.00064 0.02585 -0.01943 0.15019 -0.01195 0.05523 0.06866 0.09283 -0.00373 0.15289 -0.06443 -0.25185 0.04610 -0.28681 0.01710 0.18625 0.61360 -0.28385 -0.21189 -0.34894 -0.58852 0.32240 -0.07046 0.53674 -0.04504 0.42024 -0.40979 -0.00119 -0.54345 -0.24175 0.14682 0.11960 -0.03364 0.01310 -0.00200 0.00118 0.01032 -0.00095 0.00307 0.00203 0.00516 -0.00076 -0.00134 -0.00002 0.00038 0.00076 0.00006 -0.00012 0.00019 0.00030 -0.00007 0.00344 -0.00020 -0.00219 -0.00281 -0.00315 -0.00176 0.02091 -0.01590 -0.01393 -0.01623 0.01765 -0.02893 -0.00236 0.01882 0.01135 0.00190 -0.09111 -0.03096 0.00677 0.04124 0.09897 0.07482 0.03884 0.05084 -0.04771 0.04045 0.00676 0.02832 -0.01201 0.09285 -0.05274 0.03383 0.21574 -0.48276 -0.59038 -0.11039 -0.31105 0.29359 -0.36871 0.03975 1.07591 0.24127 -0.04195 0.22684 0.21060 -0.23715 -0.29140 0.17221 -0.24701 -0.84762 0.77895 -0.51062 0.05670 1.19835 -0.30471 -0.09546 0.33417 -0.62958 -0.09877 -0.19059 0.32849 0.18809 0.34843 -0.19443 0.21279 0.26552 -0.04703 -0.22400 -0.07989 0.06447 0.66948 0.31226 -0.11378 0.14364 -0.07955 -0.32623 0.39459 -0.13106 -0.25901 0.68894 -0.12819 0.16287 0.00533 0.31602 0.71384 -0.01936 0.34419 0.13621 -0.27202 -0.00421 -0.98485 0.10682 1.02520 0.15404 0.94972 0.51071 -0.31182 -1.08062 0.68541 0.47797 0.37739 1.03620 -0.49980 0.06085 -0.87404 0.62461 -0.87308 0.49620 -0.26565 0.82366 -0.02740 0.21274 0.06582 0.03570 -0.05189 0.00491 -0.00379 -0.07408 0.02897 -0.07943 0.03914 -0.07881 -0.01936 0.00302 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85916 0.97926 0.84977 0.98603 1.17753 1.21505 0.35331 0.29948 0.31491 1.17436 0.81399 0.73496 0.45705 0.85400 0.86173 0.87553 0.00004 -0.03433 -0.01892 1.17426 0.81413 0.72410 0.65913 0.87141 0.91104 0.90073 0.10625 0.21015 0.17236 1.17421 0.81427 0.72461 0.70260 0.93377 0.92840 0.86427 0.21020 0.22322 0.13686 1.17423 0.81425 0.72538 0.70027 0.89550 0.89784 0.92708 0.17934 0.20233 0.22164 1.17438 0.81403 0.74661 0.49366 0.88261 0.88175 0.84665 0.08094 0.19552 0.20975 1.17466 0.81380 0.79975 0.48030 0.67969 0.88277 0.91640 0.16491 0.09234 0.12359 1.17445 0.81406 0.75846 0.35156 0.89021 0.85397 0.81489 -0.01328 -0.12122 0.08058 1.17418 0.81429 0.72678 0.71490 0.90465 0.90954 0.93177 0.19114 0.19175 0.23285 1.17417 0.81426 0.72579 0.72096 0.93353 0.90007 0.91330 0.23522 0.17516 0.20696 0.51732 0.25053 0.51687 0.27448 0.51578 0.28850 0.51267 0.23950 0.51267 0.26451 0.51309 0.25752 0.51369 0.25293 0.51465 0.27033 0.52226 0.25379 0.51883 0.31318 0.51216 0.26461 0.51422 0.25257 0.51231 0.26710 0.51308 0.26983 0.51922 0.24597 0.51217 0.26536 0.9239 -2.5382 1.2210 2.9642 -60.8906 -67.2133 -62.5671 5.5118 -4.3598 3.4026 2.6664 -3.6563 0.9899 5.5118 -4.3598 3.4026 -0.5440 -2.0150 3.8543 10.6450 -3.8418 3.5498 -5.9296 6.5185 7.4636 -5.1407 -1583.0083 -536.7823 -324.4874 -17.3840 11.4982 1.5864 1.4205 3.2342 -9.8680 -383.1127 -323.5963 -142.7139 6.7020 -1.7784 -4.9497 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,4,5,6,3,7,8,2,1/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,10.1/rA:26O1CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s8;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486802 0.000000 3.560319 1.574620 0.000000 2.870877 1.540811 2.583266 0.000000 3.454501 1.559620 2.540020 2.557413 0.000000 3.747157 2.594666 1.514595 3.112268 3.923916 0.000000 1.252519 1.531644 2.505825 2.540080 2.469799 3.041984 0.000000 4.914764 3.722574 2.590875 3.844087 5.010372 1.364609 4.338060 0.000000 5.577737 4.952748 3.963475 4.949390 6.360016 2.508205 5.256116 1.521173 0.000000 6.011950 4.335051 3.171059 4.268875 5.350826 2.557553 5.329150 1.518736 2.556105 0.000000 4.487461 2.178530 1.105554 2.828941 2.725629 2.177806 3.451090 2.763821 4.274201 2.763108 0.000000 3.889398 2.186580 1.112341 3.520133 2.700504 2.155620 2.701534 3.275745 4.541063 3.896554 1.774370 0.000000 3.961918 2.187058 2.860516 1.105840 2.788923 3.512082 3.498670 3.979366 5.206410 3.991628 2.659762 3.842851 0.000000 2.912836 2.191343 2.812954 1.103213 3.522429 2.756815 2.833639 3.285691 4.149055 3.892456 3.176919 3.828430 1.791567 0.000000 2.748118 2.190493 3.544929 1.103957 2.831941 4.100940 2.766445 4.883668 5.881098 5.349223 3.844318 4.357048 1.795415 1.782187 0.000000 4.421104 2.195112 2.764237 2.830769 1.105544 4.204714 3.442950 5.075010 6.527487 5.092188 2.485343 3.027163 2.611144 3.826204 3.237175 0.000000 3.433652 2.212190 3.519652 2.789294 1.104828 4.781058 2.764503 5.873938 7.154230 6.248438 3.743551 3.732481 3.093593 3.820058 2.614407 1.789293 0.000000 3.798945 2.221183 2.793970 3.528192 1.106961 4.205181 2.688878 5.383240 6.710566 5.805638 3.089728 2.487674 3.824249 4.383008 3.831137 1.788227 1.792330 0.000000 3.256233 2.907732 2.215933 3.506964 4.310735 1.102066 2.764894 2.107291 2.659460 3.526320 3.129162 2.572862 4.167905 3.039227 4.318668 4.825717 5.050223 4.488307 0.000000 2.065706 2.230607 2.733157 3.541762 2.771208 3.336772 1.125976 4.699947 5.601170 5.731927 3.723814 2.451295 4.390784 3.853920 3.833340 3.765009 3.193497 2.515416 2.964044 0.000000 5.969043 5.418700 4.623746 5.095787 6.858660 3.246265 5.797946 2.179009 1.108368 2.824947 4.832572 5.361381 5.274086 4.176913 5.958717 6.972117 7.565744 7.351676 3.441954 6.307709 0.000000 5.119000 4.972923 4.143809 5.080281 6.444272 2.631935 4.945059 2.187055 1.103622 3.514488 4.706576 4.609352 5.553667 4.239131 5.905263 6.790984 7.172779 6.724162 2.305897 5.227204 1.790273 0.000000 6.544173 5.798603 4.617263 5.918576 7.115186 3.242618 6.128944 2.180320 1.108352 2.833060 4.823478 5.036561 6.093821 5.187948 6.895661 7.215518 7.987632 7.367716 3.435877 6.338731 1.776687 1.791043 0.000000 6.929888 5.260582 3.931118 5.339842 6.196025 3.278861 6.193258 2.171251 2.819866 1.108150 3.499052 4.442131 5.054129 4.974904 6.430114 5.898876 7.157920 6.524213 4.163495 6.458570 3.177614 3.833440 2.644932 0.000000 5.927088 3.896031 2.774978 3.913645 4.650445 2.738990 5.106693 2.201888 3.525192 1.101842 2.033999 3.487975 3.455855 3.826320 4.993700 4.228053 5.571486 5.116111 3.828616 5.493327 3.842093 4.371293 3.850498 1.786195 0.000000 6.384252 4.838731 3.939871 4.411900 5.901755 3.280349 5.862155 2.170241 2.815129 1.108176 3.517548 4.807321 4.033843 3.908836 5.413714 5.603638 6.685388 6.507226 4.162867 6.423907 2.630711 3.825406 3.182686 1.775959 1.786512 0.000000 2.0297789 0.7096212 0.6161370 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4101 LenP2D= 14327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.98D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.860251353459 -426.968988686671 -0.108737333212 -427.089009091411 -0.120020404740 -426.500061586091 0.588947505321 -427.094357873860 -0.594296287770 -427.160260974200 -0.065903100340 -427.160483718416 -0.000222744216 -427.160525037678 -0.000041319262 -427.160526511355 -0.000001473677 -427.160576126849 -0.000049615494 -427.160576224373 -0.000000097524 -427.160576226755 -0.000000002382 -427.160576310595 -0.000000083839 -427.160576314734 -0.000000004140 -427.160576315091 -0.000000000356 -427.160576315104 -0.000000000014 -427.160576315099 0.000000000005 -427.160576315 17 4.253914751583e+02 -2.086232320966e+03 6.872575170398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.63482787e-01 -9.98604589e-01 4.80362249e-01 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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004235371 0.029164921 -0.025460535 -0.000558114 -0.004826973 -0.008604840 0.005908015 0.005026036 0.009603283 -0.001322078 0.003860227 -0.003951282 -0.006733679 0.000032230 0.004580870 -0.005083994 0.009353086 0.007479460 0.007565239 -0.022053635 0.011450970 0.000298313 -0.015551017 -0.006887065 -0.006845724 0.004546741 0.006259351 0.007447229 -0.002017207 -0.002339324 0.000010544 -0.006711062 -0.005325535 -0.005834311 0.000463079 0.006279554 0.002389540 -0.006221844 0.000741572 0.004337040 0.003279551 0.000480674 -0.005086890 0.001617520 -0.002111114 0.002802158 -0.005211903 -0.001116093 -0.004436955 0.000422090 -0.004346087 -0.001788500 -0.000605333 0.007414887 -0.000958460 0.007904057 0.003940120 -0.002838927 -0.001580953 0.013047153 0.003545410 0.001713494 -0.007345453 -0.000738351 0.005443253 0.003391445 0.007946920 -0.002798895 0.000120679 0.008659361 -0.003194438 -0.001043590 -0.006692245 -0.002108669 0.002106261 0.002243830 0.000055643 -0.008365360 0.029164921 0.007351643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -427.168263539957 -427.168269686537 -0.000006146580 -427.168269654981 0.000000031556 -427.168269700074 -0.000000045093 -427.168269703437 -0.000000003362 -427.168269703980 -0.000000000543 -427.168269704064 -0.000000000084 -427.168269704055 0.000000000009 -427.168269704 8 4.248599590376e+02 -2.059774160315e+03 6.743306229887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.764902 -9.982624 -9.925542 -9.910716 -9.906663 -9.898451 -9.892843 -9.891166 -9.887471 -9.879368 -0.956116 -0.757829 -0.727251 -0.655059 -0.624203 -0.622163 -0.587831 -0.565957 -0.479670 -0.464446 -0.421091 -0.417859 -0.403039 -0.391979 -0.381859 -0.379233 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15.959116 15.957909 15.957187 15.956608 15.955702 15.956215 15.956403 15.956440 2.683337 1.394335 1.451705 1.413380 1.350076 1.335034 1.481391 1.529642 1.394353 1.258686 1.111239 1.084376 1.116397 1.074840 1.097644 1.580253 1.216171 1.284707 1.005940 1.172190 1.204791 1.446861 1.319036 1.265805 1.285557 1.334541 1.439624 1.434789 1.935229 2.054663 1.416426 1.102241 1.033206 1.123649 1.149529 1.062805 1.230094 1.101527 1.022877 0.962574 1.027277 1.037079 0.900709 1.001497 1.237541 1.098018 1.124269 1.207106 1.275450 1.126685 1.151306 1.421148 1.270509 1.231831 1.631451 1.353526 1.367861 1.274788 1.495885 1.879811 1.447613 1.128536 1.411364 1.806324 1.702347 1.786588 2.326621 1.524020 1.642598 2.304964 1.634189 1.853267 1.986636 2.260249 1.896909 2.290854 2.313204 2.852449 2.162994 1.978435 2.834147 2.158686 1.975281 2.355821 2.170944 2.503823 2.708956 3.001369 3.037633 2.947823 3.162835 3.112682 2.952129 3.029602 2.569375 2.943982 2.661915 2.691929 2.628945 2.608059 2.629012 2.601359 2.601095 2.625912 2.646848 2.719075 2.654089 2.851671 2.650804 2.912048 2.775365 5.049320 57.408664 57.406136 57.407350 57.383657 57.397591 57.399047 57.397983 57.375849 57.397699 105.845348 4.248599590376D+02 PT1215.700S Fri Jun 9 04:51:46 2017 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 26 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.167014 0.281597 -0.543553 -0.712409 -0.737879 -0.325899 -0.128207 0.396317 -0.791851 -0.799417 0.232152 0.208642 0.195715 0.247833 0.222821 0.229388 0.233389 0.215019 0.223956 0.167988 0.223225 0.233212 0.220595 0.217092 0.234816 0.222471 0.00000 -9.89845 -9.89284 -9.89117 -9.88747 -9.87937 -0.95612 -0.75783 -0.72725 -0.65506 -0.62420 -0.62216 -0.58783 -0.56596 -0.47967 -0.46445 -0.42109 -0.41786 -0.40304 -0.39198 -0.38186 -0.37923 -0.35335 -0.35270 -0.33920 -0.33642 -0.32535 -0.32292 -0.31912 -0.31545 -0.30030 -0.29676 -0.28338 -0.20515 -0.19942 -0.07220 -0.01113 0.07748 0.08918 0.10379 0.10693 0.11216 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-0.07378 0.04302 0.07051 0.07287 -0.01845 -0.02262 0.00268 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13257 0.85912 0.98151 0.85745 0.95869 1.12740 1.27209 0.34542 0.27694 0.36969 1.17440 0.81400 0.73151 0.48243 0.84369 0.85345 0.87239 0.00010 -0.00845 -0.02132 1.17430 0.81414 0.72249 0.67818 0.85779 0.90163 0.90123 0.09599 0.17547 0.17607 1.17423 0.81430 0.72347 0.71087 0.93287 0.92507 0.85432 0.23381 0.21507 0.13026 1.17427 0.81427 0.72403 0.71194 0.89357 0.88541 0.92000 0.18711 0.19379 0.21475 1.17442 0.81404 0.74785 0.50519 0.89104 0.89734 0.80376 0.03786 0.17657 0.23991 1.17472 0.81381 0.79807 0.49197 0.65356 0.86264 0.93323 0.17347 0.07714 0.14036 1.17449 0.81408 0.75684 0.38398 0.89770 0.86684 0.77322 -0.02678 -0.17101 0.16277 1.17423 0.81431 0.72557 0.72496 0.90541 0.89599 0.91906 0.20879 0.18739 0.22747 1.17421 0.81430 0.72369 0.72863 0.92215 0.88824 0.91489 0.24177 0.16925 0.21524 0.51395 0.27323 0.50978 0.28816 0.51015 0.29267 0.50846 0.24828 0.50889 0.26470 0.50922 0.26709 0.50988 0.25678 0.50985 0.27891 0.51616 0.25822 0.51014 0.33229 0.50753 0.27477 0.51137 0.25654 0.50752 0.27639 0.50726 0.27077 0.51361 0.26146 0.50733 0.27023 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 26 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.180876 0.257805 -0.497272 -0.714286 -0.719146 -0.287974 -0.118973 0.367881 -0.783187 -0.792368 0.212813 0.202058 0.197178 0.243257 0.226405 0.223692 0.233336 0.211245 0.225626 0.157564 0.217692 0.232095 0.216094 0.221976 0.224929 0.222436 0.00000 5.55563274e-01 -1.15600696e+00 3.37803492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4121 -2.9383 0.8586 3.3712 -61.9102 -68.0148 -62.4634 6.6715 -3.4443 1.9328 2.2193 -3.8853 1.6660 6.6715 -3.4443 1.9328 12.4919 -4.9335 2.0671 16.4079 -11.6584 1.3218 -5.3307 5.3177 2.8136 -2.5885 -1799.2917 -585.1443 -287.8537 34.9795 22.8629 51.7346 -1.7588 8.2496 -9.3205 -441.8641 -346.1492 -142.1101 0.8182 6.2995 1.7940 0 -427.1682697 4.208E-9 9.584E-6 1.6499814,-2.8886349,1.2386534,4.9600758,-2.5607559,1.4369538 C01 [X(C9H16O1)] 0.5555633 -1.156007 0.3378035 @ 0.000006377 0.000005092 0.000000590 -0.000058814 0.000003104 -0.000013839 0.000020522 0.000010419 0.000010271 0.000009706 -0.000003727 0.000000133 0.000030487 0.000004698 -0.000005332 0.000004519 -0.000004799 0.000006896 0.000015915 -0.000000993 0.000000294 0.000000904 0.000015465 -0.000004611 0.000007828 -0.000012713 -0.000005272 -0.000004335 -0.000003436 -0.000003714 -0.000002322 -0.000008861 -0.000004112 -0.000003916 -0.000001482 -0.000003339 -0.000006302 0.000003574 0.000002168 -0.000002136 0.000004933 0.000001161 -0.000000870 0.000006989 -0.000000760 -0.000005313 0.000001699 0.000002760 -0.000002902 0.000005979 0.000000738 -0.000007329 0.000002875 0.000001418 0.000004352 -0.000002595 0.000003530 0.000001013 0.000001279 0.000000789 -0.000005977 -0.000002729 0.000001704 0.000004431 -0.000002592 0.000004327 -0.000000222 -0.000005973 -0.000001618 -0.000001372 -0.000009567 0.000006009 -0.000006469 -0.000001765 -0.000003560 0.000002227 -0.000004875 0.000003369 124.09570000000001 AuxInfo=1/0/N:9,10,4,5,6,3,7,8,2,1/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,10.1/rA:26O1CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s8;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000070467 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,4,5,6,3,7,8,2,1/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,10.1/rA:26O1CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s8;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21862.inp" -scrdir="/scratch/" chk=000070467-Freq.chk nprocshared=8 mem=31GB #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 000070467 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000160 0.000043 0.083315 0.033899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.851507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.4152917489 132 304 132 39 39 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 26 26 26 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,4,5,6,3,7,8,2,1/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,10.1/rA:26O1CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s8;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486803 0.000000 3.560320 1.574621 0.000000 2.870877 1.540812 2.583266 0.000000 3.454501 1.559620 2.540021 2.557413 0.000000 3.747157 2.594666 1.514595 3.112269 3.923915 0.000000 1.252519 1.531644 2.505825 2.540080 2.469798 3.041983 0.000000 4.914764 3.722574 2.590875 3.844088 5.010372 1.364610 4.338060 0.000000 5.577737 4.952749 3.963475 4.949391 6.360016 2.508205 5.256116 1.521173 0.000000 6.011950 4.335051 3.171058 4.268875 5.350825 2.557553 5.329149 1.518735 2.556105 0.000000 4.487462 2.178530 1.105554 2.828941 2.725629 2.177806 3.451090 2.763821 4.274201 2.763108 0.000000 3.889399 2.186580 1.112342 3.520134 2.700504 2.155620 2.701534 3.275745 4.541063 3.896554 1.774371 0.000000 3.961917 2.187058 2.860516 1.105839 2.788922 3.512082 3.498669 3.979366 5.206410 3.991628 2.659762 3.842851 0.000000 2.912835 2.191343 2.812955 1.103213 3.522429 2.756815 2.833639 3.285691 4.149055 3.892457 3.176919 3.828430 1.791567 0.000000 2.748118 2.190493 3.544929 1.103957 2.831941 4.100940 2.766445 4.883668 5.881098 5.349222 3.844318 4.357049 1.795414 1.782187 0.000000 4.421104 2.195112 2.764237 2.830769 1.105544 4.204713 3.442950 5.075010 6.527487 5.092188 2.485343 3.027163 2.611144 3.826204 3.237175 0.000000 3.433653 2.212190 3.519653 2.789294 1.104828 4.781058 2.764503 5.873938 7.154230 6.248438 3.743552 3.732482 3.093592 3.820058 2.614407 1.789293 0.000000 3.798946 2.221183 2.793971 3.528193 1.106961 4.205181 2.688877 5.383241 6.710566 5.805638 3.089729 2.487674 3.824249 4.383008 3.831138 1.788228 1.792330 0.000000 3.256234 2.907731 2.215932 3.506964 4.310734 1.102065 2.764894 2.107291 2.659459 3.526319 3.129162 2.572862 4.167905 3.039227 4.318667 4.825716 5.050223 4.488307 0.000000 2.065706 2.230607 2.733157 3.541762 2.771207 3.336772 1.125976 4.699948 5.601170 5.731927 3.723814 2.451296 4.390783 3.853919 3.833340 3.765008 3.193497 2.515415 2.964044 0.000000 5.969043 5.418700 4.623745 5.095787 6.858660 3.246266 5.797945 2.179009 1.108369 2.824947 4.832572 5.361381 5.274085 4.176913 5.958717 6.972117 7.565744 7.351676 3.441955 6.307709 0.000000 5.119000 4.972923 4.143808 5.080281 6.444271 2.631935 4.945058 2.187055 1.103621 3.514487 4.706576 4.609352 5.553666 4.239131 5.905262 6.790984 7.172779 6.724162 2.305897 5.227204 1.790273 0.000000 6.544173 5.798604 4.617263 5.918577 7.115186 3.242618 6.128944 2.180320 1.108352 2.833060 4.823478 5.036560 6.093821 5.187949 6.895661 7.215518 7.987632 7.367716 3.435877 6.338731 1.776688 1.791044 0.000000 6.929889 5.260583 3.931118 5.339843 6.196025 3.278863 6.193259 2.171252 2.819867 1.108150 3.499052 4.442131 5.054130 4.974905 6.430114 5.898876 7.157921 6.524214 4.163495 6.458570 3.177615 3.833440 2.644932 0.000000 5.927089 3.896031 2.774978 3.913645 4.650445 2.738991 5.106693 2.201888 3.525193 1.101842 2.033999 3.487975 3.455855 3.826321 4.993700 4.228053 5.571486 5.116111 3.828616 5.493327 3.842094 4.371293 3.850498 1.786195 0.000000 6.384252 4.838732 3.939871 4.411900 5.901755 3.280350 5.862155 2.170241 2.815129 1.108176 3.517548 4.807320 4.033843 3.908836 5.413714 5.603638 6.685388 6.507227 4.162866 6.423906 2.630711 3.825405 3.182686 1.775958 1.786512 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,4,5,6,3,7,8,2,1/E:(1,2)(3,4)/CRV:5.3,7.3,8.3,10.1/rA:26O1CCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s8;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0297787 0.7096212 0.6161371 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= 4278 NPrTT= 21168 LenC2= 4101 LenP2D= 14327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.98D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.881867197981 -426.983743748558 -0.101876550577 -427.082483614555 -0.098739865997 -426.397861665322 0.684621949233 -427.091335583539 -0.693473918218 -427.168005078608 -0.076669495069 -427.168113339970 -0.000108261362 -427.168166082456 -0.000052742486 -427.168174584724 -0.000008502267 -427.168263423868 -0.000088839144 -427.168262968476 0.000000455392 -427.168263658743 -0.000000690267 -427.168263681647 -0.000000022904 -427.168263690220 -0.000000008573 -427.168263690631 -0.000000000410 -427.168263690691 -0.000000000061 -427.168263690689 0.000000000002 -427.168263691 17 4.248599711003e+02 -2.059774075507e+03 6.743305489674e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 4160749568 MDV= 4122145592 LenX= 4122145592 LenY= 4122127727 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714849. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 1.49D+02 7.28D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 3.73D+01 2.06D+00. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 4.79D-02 2.55D-02. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 7.60D-06 3.06D-04. 30 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 6.79D-10 2.64D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 2.77D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.83D-15 Solved reduced A of dimension 345 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.760 1.182 95.667 -7.034 1.207 84.024 188.600 13.727 162.617 -16.715 8.766 143.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT595.500S Fri Jun 9 04:53:08 2017 -18.76491 -9.98263 -9.92554 -9.91072 -9.90666 -9.89845 -9.89284 -9.89117 -9.88747 -9.87937 -0.95612 -0.75783 -0.72725 -0.65506 -0.62420 -0.62216 -0.58783 -0.56596 -0.47967 -0.46444 -0.42109 -0.41786 -0.40304 -0.39198 -0.38186 -0.37923 -0.35335 -0.35270 -0.33920 -0.33642 -0.32535 -0.32292 -0.31913 -0.31545 -0.30030 -0.29675 -0.28338 -0.20515 -0.19942 -0.07221 -0.01113 0.07748 0.08918 0.10379 0.10694 0.11216 0.11518 0.12171 0.12883 0.13416 0.13925 0.15176 0.15316 0.16133 0.17666 0.18057 0.18511 0.19168 0.20232 0.20575 0.21415 0.21822 0.22504 0.23319 0.24259 0.24624 0.27214 0.27542 0.28904 0.30721 0.31642 0.32345 0.34939 0.34975 0.36044 0.37280 0.37526 0.38961 0.39676 0.40802 0.41324 0.42758 0.46236 0.47434 0.49341 0.51128 0.51935 0.52999 0.53945 0.55831 0.61405 0.63754 0.67622 0.72801 0.74711 0.76912 0.83593 0.84119 0.86658 0.92123 0.94600 0.96173 0.96312 1.00499 1.02509 1.05635 1.05890 1.07339 1.09937 1.10932 1.12513 1.13052 1.14450 1.16718 1.17115 1.23282 1.25600 1.28144 1.32556 1.35647 1.41075 1.66651 22.38913 22.47780 22.55729 22.60596 22.63103 22.64606 22.65599 22.67259 22.75958 41.51977 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 26 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.180845 0.257930 -0.497129 -0.714259 -0.719227 -0.288069 -0.119137 0.367938 -0.783264 -0.792385 0.212775 0.202014 0.197160 0.243237 0.226392 0.223711 0.233354 0.211263 0.225630 0.157609 0.217711 0.232115 0.216115 0.221986 0.224934 0.222443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.180845 0.257930 -0.082341 -0.047470 -0.050899 -0.062439 0.038472 0.367938 -0.117323 -0.123023 0.00000 -5.84131046e-01 -1.11802261e+00 -4.09482593e-01 1.22759600e+02 1.18221841e+00 9.56668579e+01 -7.03442460e+00 1.20722619e+00 8.40238603e+01 -13.6653 -4.5923 -0.0004 0.0004 0.0006 8.1998 26.1822 56.6131 59.2163 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 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|A|A|A 25.7448 56.5978 59.0693 103.0629 120.1272 166.1932 187.1208 223.7569 237.7173 245.2842 291.8064 298.8421 321.8040 367.0335 390.6699 434.5765 471.4104 518.7608 596.3009 755.2468 773.1263 841.3438 885.0211 904.0670 906.2373 943.0006 948.4354 975.3490 994.3019 1012.1224 1030.8435 1082.6479 1121.8651 1138.0960 1156.4416 1192.7987 1227.1394 1290.2794 1296.1723 1367.3774 1374.7337 1382.7902 1389.8228 1396.3247 1400.5054 1449.7325 1455.6683 1459.9683 1463.4240 1468.6132 1473.3457 1476.2162 1476.6997 1483.5792 1640.4433 1696.7987 2818.6360 2946.8118 2959.5632 2966.4111 2971.6295 2987.5845 3031.0378 3034.8054 3037.8169 3066.7930 3070.7458 3079.1347 3082.5996 3084.1212 3094.8085 3096.2237 2.9980 5.1423 2.6952 2.0932 1.1035 1.1372 1.1578 1.0645 2.9880 2.4619 3.1262 2.6939 2.0116 2.1330 2.1605 2.3485 2.6771 2.7270 3.3670 3.3151 2.2695 1.8032 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