Gaussian 09 GINC-KIMIK2131 CBGUSER 000066330 EM64L-G09RevD.01 30-May-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,9,10,6,7,11,4,5,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s2s4;s4;s5;s1s3s4;s6;s7s9;s1;s11;s12;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16363.inp" -scrdir="/scratch/" chk=000066330.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 000066330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 6 6 7 7 9 9 10 11 11 11 12 12 13 13 8 11 5 21 8 5 6 8 7 9 14 10 15 10 16 17 12 18 19 13 20 22 23 1.3674 1.4317 1.363 0.9726 1.2371 1.395 1.3949 1.4563 1.3949 1.3949 1.0869 1.3949 1.0867 1.3947 1.0861 1.0861 1.4927 1.0962 1.0959 1.3376 1.0868 1.0846 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 2 2 4 4 4 9 5 5 10 1 1 3 6 6 10 7 7 9 1 1 1 12 12 18 11 11 13 12 12 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 21 6 8 8 4 7 7 9 14 14 10 15 15 3 4 4 10 16 16 9 17 17 12 18 19 18 19 19 13 20 20 22 23 23 116.794 109.0652 119.9958 120.8857 119.1186 120.8807 119.1248 119.9944 120.0 121.8149 118.1797 120.0057 120.7992 119.1951 124.1363 111.505 124.3587 120.0071 120.0196 119.973 119.9969 120.0032 119.9999 108.7489 109.2528 109.2372 111.4455 109.1263 109.0011 123.9518 117.3813 118.6665 120.4141 121.5748 118.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 21 21 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 14 14 5 5 15 15 6 6 16 16 1 1 18 18 19 19 11 11 20 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 8 8 11 11 11 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 3 4 12 18 19 4 7 2 7 2 7 9 14 9 14 1 3 1 3 10 15 10 15 10 16 10 16 9 17 9 17 7 17 7 17 13 20 13 20 13 20 22 23 22 23 0.0046 -179.9449 179.9984 -58.1628 60.9908 -179.9792 -0.045 179.9263 -0.0073 -0.0022 -179.9358 0.0045 179.1481 179.9343 -0.9222 149.878 -30.0715 -30.0512 149.9994 -179.9267 0.0713 0.008 -179.9939 -0.0024 179.8078 -179.1768 0.6334 -0.0059 -179.957 179.9959 0.0449 0.0032 179.9542 -179.8072 0.1439 120.1373 -60.1055 -0.3568 179.4003 -120.7856 58.9716 179.8786 -0.1395 0.1243 -179.8937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 25056 LenC2= 4463 LenP2D= 15288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.84D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00228 0.00338 0.01696 0.01764 0.01854 0.01971 0.02062 0.02156 0.02157 0.02160 0.02166 0.02181 0.02197 0.02276 0.03066 0.03684 0.05553 0.06285 0.06625 0.10746 0.13056 0.14411 0.15088 0.15809 0.15923 0.15993 0.16007 0.16045 0.16633 0.19861 0.20799 0.21546 0.21979 0.22035 0.23671 0.24701 0.25319 0.29348 0.31981 0.33623 0.34046 0.34610 0.34964 0.35120 0.35260 0.35307 0.35398 0.35413 0.35585 0.35878 0.39833 0.41064 0.41855 0.43983 0.45321 0.46969 0.47313 0.50226 0.52488 0.55376 0.59979 0.83821 RFO step: Lambda=-2.10708426D-09. 1 2 0.00145961 0.00000094 0.00000052 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67323 2.83312 2.63735 1.87323 2.36713 2.69949 2.68920 2.81757 2.68181 2.65917 2.06483 2.66042 2.07522 2.67449 2.06779 2.07008 2.84886 2.08122 2.08944 2.56236 2.07505 2.07033 2.07404 2.01581 1.92493 2.06179 2.12761 2.09362 2.07900 2.10786 2.09621 2.12496 2.05348 2.10474 2.10389 2.08451 2.09479 2.12866 1.92668 2.22783 2.08417 2.09748 2.10154 2.09533 2.08682 2.10104 1.93851 1.81535 1.88220 1.95450 1.93560 1.93311 2.15960 2.01938 2.10401 2.12234 2.12352 2.03730 0.02264 -3.11290 1.50159 -2.67607 -0.62267 3.12338 -0.00151 -3.11926 0.00575 0.04135 -3.11683 -0.00846 3.13784 3.11451 -0.02238 -2.91075 0.23733 0.25019 -2.88491 3.12553 -0.01454 0.00080 -3.13927 0.00448 -3.13505 3.14122 0.00169 -0.00494 3.13786 3.13512 -0.00527 0.00234 -3.14047 -3.14132 -0.00094 2.02519 -1.13747 0.00398 3.12451 -2.16523 0.95530 3.11348 -0.02096 -0.00607 -3.14051 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00010 -0.00017 -0.00005 -0.00005 -0.00006 0.00026 0.00014 -0.00016 -0.00004 -0.00029 -0.00017 0.00006 0.00007 0.00019 0.00019 -0.00168 -0.00176 -0.00181 -0.00188 0.00011 0.00010 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00009 0.00009 0.00006 0.00007 0.00010 0.00011 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00007 -0.00004 -0.00006 -0.00022 -0.00025 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00009 -0.00011 -0.00009 -0.00011 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00008 0.00007 0.00006 0.00010 0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00021 -0.00012 -0.00009 -0.00012 0.00004 -0.00012 -0.00021 -0.00005 -0.00034 -0.00018 0.00008 0.00005 0.00021 0.00018 -0.00177 -0.00187 -0.00190 -0.00200 0.00014 0.00012 -0.00001 -0.00004 -0.00005 -0.00006 -0.00002 -0.00002 0.00005 0.00003 0.00007 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00017 0.00017 0.00012 0.00012 0.00020 0.00020 0.00000 -0.00004 0.00001 -0.00004 2.67327 2.83308 2.63735 1.87324 2.36713 2.69951 2.68920 2.81755 2.68181 2.65916 2.06483 2.66041 2.07522 2.67450 2.06779 2.07008 2.84886 2.08122 2.08944 2.56236 2.07505 2.07033 2.07404 2.01577 1.92492 2.06178 2.12761 2.09364 2.07903 2.10783 2.09620 2.12497 2.05347 2.10474 2.10390 2.08450 2.09478 2.12861 1.92670 2.22786 2.08417 2.09747 2.10154 2.09532 2.08682 2.10104 1.93854 1.81537 1.88221 1.95449 1.93558 1.93307 2.15960 2.01939 2.10401 2.12233 2.12353 2.03731 0.02252 -3.11310 1.50147 -2.67616 -0.62279 3.12342 -0.00163 -3.11946 0.00570 0.04101 -3.11701 -0.00837 3.13790 3.11472 -0.02220 -2.91252 0.23546 0.24829 -2.88691 3.12567 -0.01442 0.00079 -3.13931 0.00443 -3.13511 3.14120 0.00167 -0.00490 3.13789 3.13519 -0.00521 0.00233 -3.14047 -3.14133 -0.00094 2.02536 -1.13730 0.00410 3.12463 -2.16503 0.95550 3.11349 -0.02100 -0.00607 -3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004301 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022930e-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 1 1 2 2 3 4 4 4 5 6 6 7 7 9 9 10 11 11 11 12 12 13 13 8 11 5 21 8 5 6 8 7 9 14 10 15 10 16 17 12 18 19 13 20 22 23 1.4146 1.4992 1.3956 0.9913 1.2526 1.4285 1.4231 1.491 1.4192 1.4072 1.0927 1.4078 1.0982 1.4153 1.0942 1.0954 1.5076 1.1013 1.1057 1.3559 1.0981 1.0956 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 2 2 4 4 4 9 5 5 10 1 1 3 6 6 10 7 7 9 1 1 1 12 12 18 11 11 13 12 12 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 21 6 8 8 4 7 7 9 14 14 10 15 15 3 4 4 10 16 16 9 17 17 12 18 19 18 19 19 13 20 20 22 23 23 115.4975 110.2905 118.132 121.9033 119.9558 119.1178 120.7715 120.1038 121.7511 117.6556 120.5927 120.5439 119.4337 120.0224 121.9631 110.3905 127.6454 119.414 120.1767 120.4092 120.0533 119.5661 120.3805 111.0683 104.0119 107.8419 111.9846 110.9016 110.759 123.7361 115.7022 120.5507 121.6011 121.6688 116.7289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 21 21 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 14 14 5 5 15 15 6 6 16 16 1 1 18 18 19 19 11 11 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 8 8 11 11 11 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 3 4 12 18 19 4 7 2 7 2 7 9 14 9 14 1 3 1 3 10 15 10 15 10 16 10 16 9 17 9 17 7 17 7 17 13 20 13 20 13 20 22 23 22 1.2972 -178.3558 86.0347 -153.3274 -35.6762 178.9564 -0.0867 -178.7202 0.3295 2.3691 -178.5813 -0.4847 179.7852 178.448 -1.2821 -166.7739 13.598 14.3348 -165.2933 179.0797 -0.833 0.046 -179.8668 0.2565 -179.6253 179.9789 0.0971 -0.2832 179.7859 179.629 -0.3019 0.1341 -179.9356 -179.9843 -0.0541 116.0347 -65.172 0.2279 179.0212 -124.0588 54.7345 178.3893 -1.2008 -0.3481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,10,6,7,11,4,5,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s2s4;s4;s5;s1s3s4;s6;s7s9;s1;s11;s12;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.094188 0.000000 2.301883 2.740201 0.000000 2.334656 2.399013 2.384271 0.000000 3.582554 1.362973 2.932598 1.394952 0.000000 2.714796 3.667243 3.565246 1.394918 2.416047 0.000000 4.704989 2.377829 4.305907 2.416002 1.394885 2.789647 0.000000 1.367398 2.843193 1.237084 1.456313 2.480397 2.458396 3.755773 0.000000 4.083265 4.152610 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0.24160 -0.25042 -0.30533 -0.23318 -0.76160 0.24993 -0.18935 -0.38155 -0.38716 0.83693 0.02816 -0.05794 -0.33423 -2.57352 -0.16121 0.16102 0.81571 -0.56277 2.74800 -0.38466 0.17973 -0.01633 0.16838 -0.00700 -0.02906 -0.00155 -0.04952 -0.02772 0.01206 -0.00531 0.05072 0.05254 0.00237 -0.00256 0.00326 0.00099 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85934 0.94691 0.87709 0.99255 1.21244 1.25388 0.13642 0.39077 0.44706 1.13226 0.85943 0.95133 0.88343 1.13439 1.04897 1.29421 0.30943 0.26815 0.49670 1.13251 0.85916 0.97583 0.85561 1.31378 1.05466 1.01755 0.43256 0.22078 0.35518 1.17419 0.81385 0.75256 0.41405 0.89997 0.93163 0.84416 -0.05552 -0.12450 0.22236 1.17437 0.81382 0.77708 0.29291 0.97350 0.78450 0.81001 -0.01495 0.01837 0.17157 1.17437 0.81396 0.75700 0.54015 0.95496 0.92006 0.74763 0.12147 0.05211 0.22360 1.17427 0.81411 0.74635 0.51734 0.91202 0.92990 0.82049 0.10732 0.12979 0.27589 1.17449 0.81385 0.80366 0.19851 0.88024 0.85418 0.76523 0.07342 0.09538 0.15706 1.17434 0.81415 0.75164 0.50916 0.91176 0.94258 0.78460 -0.04122 0.16480 0.24037 1.17441 0.81411 0.76022 0.49861 0.94410 0.92143 0.74999 0.11108 0.00846 0.21995 1.17430 0.81419 0.75057 0.61791 0.73120 0.92242 0.98409 0.02542 0.10975 0.19430 1.17444 0.81413 0.76444 0.42549 0.86323 0.81290 0.92116 0.07340 0.11241 0.10256 1.17445 0.81426 0.76075 0.55820 0.87733 0.82918 0.91538 0.18002 0.25131 0.20257 0.51519 0.21418 0.51794 0.25763 0.51958 0.24341 0.51976 0.24456 0.51546 0.25401 0.51481 0.25611 0.51924 0.24457 0.49387 0.14975 0.51747 0.25735 0.51771 0.25366 -1.6725 1.9363 -0.9946 2.7451 -52.9201 -76.6411 -76.4040 5.2341 2.5240 3.7102 15.7350 -7.9860 -7.7489 5.2341 2.5240 3.7102 -49.6048 15.0607 -0.0411 -27.6144 -10.7096 -6.7429 8.5516 -4.2869 -7.4887 -6.4964 -2831.3858 -747.3618 -136.5451 124.9339 63.1404 10.4163 20.5652 -7.8488 -6.0702 -552.1670 -545.7531 -158.0888 -0.3030 -4.7380 8.9498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,10,6,7,11,4,5,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s2s4;s4;s5;s1s3s4;s6;s7s9;s1;s11;s12;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.264894 0.000000 2.333732 2.773826 0.000000 2.386198 2.434886 2.464468 0.000000 3.723005 1.395627 3.030255 1.428508 0.000000 2.714869 3.720425 3.697381 1.423064 2.445965 0.000000 4.841392 2.447119 4.438496 2.467439 1.419153 2.811430 0.000000 1.414613 2.896429 1.252634 1.490995 2.552439 2.523316 3.845963 0.000000 4.116393 4.233328 4.916455 2.472408 2.837831 1.407173 2.445547 3.827244 0.000000 4.999806 3.732329 5.211482 2.851199 2.454927 2.437073 1.407831 4.341704 1.415282 0.000000 1.499222 5.256345 2.738680 3.770792 4.997669 4.204030 6.227044 2.464691 5.606544 6.481650 0.000000 2.478978 5.924284 3.307826 4.477770 5.681936 4.842280 6.886323 3.222416 6.206851 7.109373 1.507550 0.000000 3.528584 7.238135 4.661285 5.621908 6.897763 5.747911 8.023145 4.479976 7.053722 8.091788 2.526221 1.355940 0.000000 2.302562 4.589365 3.930526 2.159278 3.426623 1.092663 3.903966 2.694398 2.176943 3.433725 3.688077 4.272257 4.998690 0.000000 5.830606 2.683875 5.131808 3.458778 2.179827 3.909579 1.098159 4.729109 3.441233 2.176008 7.161994 7.814994 8.994533 5.002093 0.000000 4.732454 5.327532 5.849853 3.459945 3.932049 2.173812 3.439000 4.696470 1.094229 2.183603 6.178131 6.720524 7.403658 2.513305 4.347810 0.000000 6.063436 4.613059 6.289999 3.946601 3.443441 3.433651 2.168845 5.437095 2.184298 1.095437 7.552708 8.161459 9.102845 4.346724 2.497807 2.523158 0.000000 2.064014 6.082642 3.729630 4.423993 5.713427 4.613036 6.852725 3.293984 5.962990 6.960163 1.101332 2.174567 2.675007 3.929144 7.826875 6.397147 7.994415 0.000000 2.118014 4.982597 2.382556 3.996006 5.009125 4.730072 6.341678 2.557789 6.119624 6.810468 1.105682 2.164394 3.269922 4.419655 7.173176 6.816430 7.899707 1.816226 0.000000 2.852688 5.491602 2.935421 4.353122 5.387350 4.906545 6.615959 3.117739 6.225754 6.972877 2.216830 1.098071 2.134940 4.531128 7.467214 6.837493 8.021940 3.127885 2.553782 0.000000 5.237285 0.991273 3.729855 3.266335 1.972283 4.417430 2.482392 3.880644 4.673279 3.883574 6.245794 6.899628 8.212557 5.373759 2.286918 5.750982 4.586804 7.061627 5.944859 6.425816 0.000000 4.438904 7.869117 5.331561 6.338487 7.557926 6.457274 8.655431 5.244670 7.707186 8.721729 3.526888 2.143755 1.095570 5.736236 9.601769 8.030608 9.707052 3.768087 4.185828 2.488209 8.816967 0.000000 3.811217 7.843138 5.305382 6.069165 7.416924 6.043793 8.498254 4.983014 7.325523 8.460760 2.787872 2.146109 1.097535 5.175992 9.510425 7.573688 9.451296 2.476154 3.593124 3.120106 8.830353 1.867213 0.000000 1.6563422 0.4264696 0.3556860 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 25056 LenC2= 4458 LenP2D= 15252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.17D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.661190727767 -611.627005454336 0.034185273432 -611.801650849567 -0.174645395232 -611.853623422347 -0.051972572779 -611.916057957056 -0.062434534710 -611.919753845917 -0.003695888860 -611.920135185330 -0.000381339414 -611.920227853778 -0.000092668448 -611.920233405849 -0.000005552071 -611.920246993781 -0.000013587932 -611.920247033895 -0.000000040113 -611.920247145245 -0.000000111350 -611.920247177068 -0.000000031823 -611.920247181281 -0.000000004213 -611.920247181818 -0.000000000537 -611.920247181851 -0.000000000032 -611.920247181853 -0.000000000002 -611.920247182 17 6.098931839173e+02 -2.917507656907e+03 9.520759265164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58014146e-01 7.61800045e-01 -3.91306583e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005996269 0.025600836 -0.009452688 0.016552544 -0.020146054 -0.001423683 0.012535946 -0.025299120 0.007964185 0.013687446 0.004063149 -0.000461073 -0.011873190 0.002435165 0.002024855 -0.004359122 0.016320191 0.000913348 -0.011868926 0.008674787 -0.000845410 -0.012756573 -0.005611734 0.001653915 0.002066730 0.013973529 0.002948200 -0.009886595 0.001714021 -0.001689609 0.023750297 -0.008217542 0.001017758 -0.008194249 0.000422952 -0.004746396 0.009109943 0.004224411 0.005280472 0.006593641 -0.002904987 -0.000750521 -0.005796395 -0.005340546 -0.001635816 -0.000130810 0.005845866 0.000981102 -0.005829243 0.002579106 -0.000618894 0.002800499 -0.004093175 0.004703728 -0.001750404 -0.009322526 -0.001805156 -0.003950417 0.001275551 -0.007778860 -0.013526116 -0.009264006 -0.003639374 0.006688480 0.004326659 -0.000808934 0.002132783 -0.001256533 0.008168854 0.025600836 0.008823032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.933147448578 -611.933188568474 -0.000041119896 -611.933188310511 0.000000257964 -611.933188769126 -0.000000458615 -611.933188818297 -0.000000049171 -611.933188842846 -0.000000024550 -611.933188843818 -0.000000000971 -611.933188843848 -0.000000000030 -611.933188843858 -0.000000000010 -611.933188844 9 6.089870580001e+02 -2.899425361271e+03 9.436949843683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 V V V V -18.802493 -18.795308 -18.750519 -10.022817 -9.987441 -9.952680 -9.931064 -9.925523 -9.922252 -9.918142 -9.912559 -9.911026 -9.902546 -0.995748 -0.984165 -0.918281 -0.789554 -0.724143 -0.702816 -0.683791 -0.635696 -0.581686 -0.574755 -0.526497 -0.505939 -0.493617 -0.464148 -0.434429 -0.433036 -0.413121 -0.409212 -0.396482 -0.386980 -0.378506 -0.356580 -0.351032 -0.339798 -0.328059 -0.321260 -0.309965 -0.302265 -0.300405 -0.249693 -0.241419 -0.234835 -0.216012 -0.210365 -0.082226 -0.040970 -0.039026 0.001808 0.025866 0.067070 0.090929 0.104597 0.112783 0.118556 0.125248 0.126826 0.132504 0.149179 0.159875 0.166518 0.173210 0.193026 0.204562 0.210220 0.224097 0.248193 0.253925 0.258269 0.265107 0.266195 0.272978 0.293058 0.300172 0.306318 0.323806 0.329977 0.335423 0.340348 0.353424 0.357477 0.365204 0.375798 0.381768 0.382858 0.395392 0.403073 0.413516 0.420127 0.427330 0.459107 0.465356 0.469324 0.496994 0.505091 0.520059 0.545327 0.547155 0.570807 0.602183 0.609156 0.640085 0.670957 0.690561 0.701475 0.723731 0.733908 0.757152 0.798305 0.809018 0.829792 0.849763 0.881821 0.897693 0.916566 0.942505 0.956650 0.958352 0.992905 1.026074 1.074086 1.088725 1.113272 1.122074 1.142153 1.178100 1.203993 1.219412 1.258778 1.315716 1.336106 1.452088 1.701053 1.721162 1.760990 22.248902 22.375101 22.493157 22.553820 22.565384 22.575956 22.653206 22.674260 22.681892 22.760641 41.509448 41.528014 41.563359 29.116348 29.115863 29.116740 15.956557 15.956393 15.958627 15.953518 15.956126 15.954620 15.954520 15.955644 15.956870 15.957054 2.467493 2.582957 2.812674 1.561474 1.581770 1.646597 1.745953 1.677000 1.563951 1.705838 1.613697 1.353562 1.602899 1.541811 1.355896 1.271213 1.337607 1.458667 1.314711 2.108429 1.274405 1.440473 1.607170 1.653981 1.536796 1.309157 2.017852 1.496991 1.938924 2.120153 1.283219 1.442415 2.481349 1.677565 1.801594 1.554702 1.508585 1.937654 1.509055 1.951700 1.689623 1.840473 1.419516 1.229858 1.168207 1.189436 1.304291 1.574986 1.715008 1.754385 1.899495 1.575881 1.513548 1.170624 1.037395 1.401249 1.396749 1.425263 1.501902 1.463191 1.462502 1.384999 1.712299 1.234728 1.421047 1.758605 1.550071 1.697519 1.601588 1.779526 2.033264 2.001918 1.541308 1.748324 1.892439 1.707049 1.834003 2.042587 1.876097 2.063500 2.068787 1.690092 2.117695 2.080994 2.199107 2.483970 1.631077 2.939762 2.489859 2.668146 2.088591 2.445526 2.897789 2.595421 2.600729 2.618586 2.496441 2.550211 2.668981 2.791571 2.940981 2.978094 2.820649 2.975222 2.933364 2.848713 2.857054 2.932943 2.951472 2.570369 2.771491 2.760144 2.648456 2.813954 2.693033 3.018266 2.797901 2.867797 2.893712 2.852359 2.909852 5.066518 5.088021 5.295628 57.410806 57.399154 57.406959 57.398180 57.399601 57.401239 57.394898 57.394946 57.395464 57.381331 105.846096 105.848256 105.840710 6.089870580001D+02 PT3722.100S 2017-05-30T23:52:06.000+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 O O O C C C C C C C C C C H H H H H H H H H H -0.248776 -0.378307 -0.217617 0.127263 0.198819 -0.305313 -0.427484 0.183977 -0.252191 -0.202348 -0.324153 -0.064159 -0.563442 0.270628 0.224435 0.237010 0.235675 0.230522 0.229078 0.236181 0.356384 0.225183 0.228636 0.00000 -9.95268 -9.93106 -9.92552 -9.92225 -9.91814 -9.91256 -9.91103 -9.90255 -0.99575 -0.98417 -0.91828 -0.78955 -0.72414 -0.70282 -0.68379 -0.63570 -0.58169 -0.57475 -0.52650 -0.50594 -0.49362 -0.46415 -0.43443 -0.43304 -0.41312 -0.40921 -0.39648 -0.38698 -0.37851 -0.35658 -0.35103 -0.33980 -0.32806 -0.32126 -0.30996 -0.30227 -0.30040 -0.24969 -0.24142 -0.23484 -0.21601 -0.21036 -0.08223 -0.04097 -0.03903 0.00181 0.02587 0.06707 0.09093 0.10460 0.11278 0.11856 0.12525 0.12683 0.13250 0.14918 0.15988 0.16652 0.17321 0.19303 0.20456 0.21022 0.22410 0.24819 0.25392 0.25827 0.26511 0.26620 0.27298 0.29306 0.30017 0.30632 0.32381 0.32998 0.33542 0.34035 0.35342 0.35748 0.36520 0.37580 0.38177 0.38286 0.39539 0.40307 0.41352 0.42013 0.42733 0.45911 0.46536 0.46932 0.49699 0.50509 0.52006 0.54533 0.54716 0.57081 0.60218 0.60916 0.64008 0.67096 0.69056 0.70147 0.72373 0.73391 0.75715 0.79831 0.80902 0.82979 0.84976 0.88182 0.89769 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.57814 0.86873 0.79612 0.93613 0.17045 0.21901 0.23911 0.51106 0.20976 0.51272 0.26745 0.51499 0.25102 0.51520 0.25277 0.51423 0.26610 0.50640 0.25380 0.51275 0.23521 0.48443 0.15961 0.51237 0.26677 0.51253 0.27085 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 O O O C C C C C C C C C C H H H H H H H H H H -0.291653 -0.387496 -0.223769 0.123427 0.186287 -0.296878 -0.391809 0.202700 -0.249376 -0.193086 -0.363900 -0.029378 -0.555051 0.279184 0.219834 0.233989 0.232029 0.219663 0.239804 0.252041 0.355959 0.220858 0.216621 0.00000 -8.60377466e-01 6.25242415e-01 2.16949426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1869 1.5892 0.5514 2.7590 -53.1292 -75.6180 -76.0040 5.1775 5.5983 0.6511 15.1212 -7.3676 -7.7536 5.1775 5.5983 0.6511 -50.9209 -1.1014 12.2212 -29.7895 -5.0793 -7.3405 3.3568 -4.9937 13.4795 -17.1292 -2831.0655 -652.2997 -243.8583 163.2696 52.3696 54.0324 -68.4838 -14.0693 -90.2022 -563.8147 -531.6467 -148.7426 2.9106 9.3269 40.1278 0 -611.9331888 7.176E-9 4.654E-6 11.2422461,-5.4776233,-5.7646228,3.8493416,4.1622321,0.4841092 C01 [X(C10H10O3)] -0.8603775 0.6252424 0.2169494 @ 0.000006516 0.000005186 0.000005870 0.000000932 0.000004053 -0.000009200 -0.000003927 0.000010245 0.000005390 0.000008258 0.000006370 0.000004242 -0.000004024 -0.000001782 0.000001676 -0.000000064 -0.000009423 -0.000002660 0.000004310 0.000001508 -0.000000942 -0.000012455 -0.000014157 -0.000013539 -0.000000660 -0.000001577 0.000001286 0.000001477 0.000002634 0.000002267 -0.000009010 0.000007068 -0.000006665 -0.000000396 -0.000003718 0.000000460 0.000002299 -0.000001559 0.000003513 0.000003026 -0.000000014 0.000003996 -0.000000501 0.000001604 -0.000001853 0.000001488 -0.000000719 0.000003572 0.000000636 -0.000000159 0.000002134 0.000001093 -0.000004362 -0.000000660 0.000000198 -0.000003644 0.000000539 0.000000402 0.000003502 -0.000000307 0.000001548 -0.000000067 0.000000466 -0.000000374 0.000000655 0.000000208 -0.000000771 -0.000001647 0.000000206 168.10519999999997 AuxInfo=1/0/N:13,12,9,10,6,7,11,4,5,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s2s4;s4;s5;s1s3s4;s6;s7s9;s1;s11;s12;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000066330 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,9,10,6,7,11,4,5,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s2s4;s4;s5;s1s3s4;s6;s7s9;s1;s11;s12;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10813.inp" -scrdir="/scratch/" chk=000066330-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 000066330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000086 0.000027 0.074590 0.029866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.617652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.8101308253 150 352 150 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 23 23 23 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,10,6,7,11,4,5,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s2s4;s4;s5;s1s3s4;s6;s7s9;s1;s11;s12;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.264893 0.000000 2.333732 2.773826 0.000000 2.386198 2.434885 2.464469 0.000000 3.723005 1.395627 3.030256 1.428507 0.000000 2.714869 3.720425 3.697382 1.423064 2.445965 0.000000 4.841392 2.447119 4.438497 2.467439 1.419153 2.811430 0.000000 1.414613 2.896428 1.252634 1.490995 2.552439 2.523317 3.845963 0.000000 4.116393 4.233328 4.916456 2.472407 2.837831 1.407173 2.445547 3.827244 0.000000 4.999805 3.732329 5.211482 2.851199 2.454928 2.437073 1.407832 4.341704 1.415281 0.000000 1.499222 5.256345 2.738680 3.770792 4.997670 4.204030 6.227044 2.464691 5.606544 6.481650 0.000000 2.478978 5.924283 3.307826 4.477770 5.681936 4.842280 6.886324 3.222416 6.206852 7.109373 1.507550 0.000000 3.528584 7.238135 4.661284 5.621908 6.897763 5.747910 8.023144 4.479975 7.053722 8.091787 2.526221 1.355940 0.000000 2.302563 4.589365 3.930527 2.159279 3.426624 1.092664 3.903966 2.694398 2.176944 3.433725 3.688077 4.272257 4.998690 0.000000 5.830605 2.683875 5.131809 3.458777 2.179827 3.909579 1.098159 4.729109 3.441232 2.176008 7.161994 7.814994 8.994533 5.002093 0.000000 4.732454 5.327532 5.849854 3.459945 3.932049 2.173813 3.439000 4.696470 1.094230 2.183602 6.178131 6.720524 7.403658 2.513305 4.347810 0.000000 6.063436 4.613059 6.290000 3.946601 3.443441 3.433651 2.168845 5.437095 2.184298 1.095437 7.552709 8.161460 9.102845 4.346725 2.497806 2.523158 0.000000 2.064015 6.082641 3.729630 4.423993 5.713427 4.613036 6.852724 3.293985 5.962990 6.960162 1.101332 2.174567 2.675007 3.929144 7.826875 6.397147 7.994415 0.000000 2.118014 4.982597 2.382556 3.996006 5.009124 4.730072 6.341678 2.557789 6.119624 6.810468 1.105681 2.164393 3.269921 4.419655 7.173176 6.816430 7.899706 1.816226 0.000000 2.852687 5.491601 2.935421 4.353123 5.387350 4.906544 6.615959 3.117739 6.225754 6.972877 2.216830 1.098071 2.134940 4.531128 7.467213 6.837493 8.021940 3.127885 2.553782 0.000000 5.237285 0.991274 3.729855 3.266336 1.972283 4.417430 2.482392 3.880644 4.673279 3.883575 6.245795 6.899629 8.212557 5.373759 2.286918 5.750983 4.586804 7.061627 5.944858 6.425816 0.000000 4.438904 7.869117 5.331561 6.338488 7.557926 6.457274 8.655432 5.244671 7.707186 8.721728 3.526889 2.143755 1.095571 5.736237 9.601769 8.030609 9.707052 3.768088 4.185828 2.488208 8.816967 0.000000 3.811217 7.843137 5.305381 6.069165 7.416924 6.043793 8.498254 4.983014 7.325523 8.460759 2.787871 2.146108 1.097534 5.175991 9.510424 7.573688 9.451296 2.476154 3.593124 3.120105 8.830353 1.867213 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,10,6,7,11,4,5,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:23OOO1C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s2s4;s4;s5;s1s3s4;s6;s7s9;s1;s11;s12;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6563422 0.4264696 0.3556860 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= 25056 LenC2= 4458 LenP2D= 15252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.17D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.684719641745 -611.620841785958 0.063877855788 -611.805228415339 -0.184386629382 -611.860385864816 -0.055157449477 -611.927475148667 -0.067089283851 -611.932519276635 -0.005044127967 -611.932990177855 -0.000470901220 -611.933104841796 -0.000114663941 -611.933115031792 -0.000010189996 -611.933198040155 -0.000083008362 -611.933197980551 0.000000059604 -611.933198228050 -0.000000247499 -611.933198242795 -0.000000014745 -611.933198282437 -0.000000039642 -611.933198283203 -0.000000000766 -611.933198283234 -0.000000000031 -611.933198283235 -0.000000000001 -611.933198283 17 6.089869623396e+02 -2.899425268075e+03 9.436949766266e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 4160749568 MDV= 4096527650 LenX= 4096527650 LenY= 4096504709 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861807. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.23D+02 1.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.12D+02 2.17D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 4.82D-01 8.18D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 2.19D-04 1.44D-03. 49 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 3.66D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 2.81D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 6.94D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.782 6.645 124.609 -3.172 -2.891 63.099 287.159 13.409 282.590 -10.581 -14.127 96.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT581.800S 2017-05-30T23:53:34.000+02:00 -18.80249 -18.79531 -18.75052 -10.02282 -9.98744 -9.95268 -9.93106 -9.92552 -9.92225 -9.91814 -9.91256 -9.91103 -9.90255 -0.99575 -0.98417 -0.91828 -0.78956 -0.72414 -0.70282 -0.68379 -0.63570 -0.58169 -0.57475 -0.52650 -0.50594 -0.49362 -0.46415 -0.43443 -0.43304 -0.41312 -0.40921 -0.39648 -0.38698 -0.37851 -0.35658 -0.35103 -0.33980 -0.32806 -0.32126 -0.30996 -0.30226 -0.30041 -0.24969 -0.24141 -0.23484 -0.21601 -0.21036 -0.08223 -0.04097 -0.03903 0.00181 0.02587 0.06707 0.09093 0.10460 0.11279 0.11856 0.12525 0.12683 0.13250 0.14918 0.15988 0.16652 0.17321 0.19302 0.20457 0.21022 0.22410 0.24822 0.25393 0.25830 0.26514 0.26620 0.27299 0.29306 0.30016 0.30632 0.32382 0.32996 0.33541 0.34036 0.35343 0.35747 0.36521 0.37582 0.38178 0.38286 0.39537 0.40307 0.41350 0.42013 0.42735 0.45910 0.46535 0.46933 0.49700 0.50509 0.52005 0.54532 0.54713 0.57081 0.60219 0.60914 0.64015 0.67094 0.69056 0.70147 0.72373 0.73392 0.75716 0.79831 0.80904 0.82979 0.84976 0.88182 0.89770 0.91658 0.94250 0.95667 0.95837 0.99291 1.02608 1.07409 1.08875 1.11328 1.12212 1.14218 1.17810 1.20401 1.21943 1.25879 1.31572 1.33610 1.45210 1.70103 1.72119 1.76098 22.24890 22.37510 22.49315 22.55382 22.56538 22.57595 22.65321 22.67426 22.68189 22.76064 41.50945 41.52801 41.56336 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 O O O C C C C C C C C C C H H H H H H H H H H -0.291670 -0.387533 -0.223755 0.123306 0.186374 -0.296778 -0.391853 0.202724 -0.249386 -0.193087 -0.363920 -0.029388 -0.555039 0.279164 0.219859 0.234004 0.232032 0.219660 0.239803 0.252045 0.355960 0.220847 0.216631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.291670 -0.031573 -0.223755 0.123306 0.186374 -0.017614 -0.171995 0.202724 -0.015382 0.038945 0.095544 0.222657 -0.117561 0.00000 8.71045587e-01 -6.47671373e-01 4.09821048e-03 1.73781850e+02 6.64543197e+00 1.24609499e+02 -3.17174069e+00 -2.89104909e+00 6.30991088e+01 -7.8588 -0.0003 -0.0001 0.0005 4.1561 8.6811 21.5105 46.4019 51.9739 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 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