Gaussian 09 GINC-KIMIK2133 CBGUSER 000000389 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.06569999999999 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17259.inp" -scrdir="/scratch/" chk=000000389.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 000000389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 21 9 7 17 18 8 19 20 6 7 10 11 8 12 13 9 14 15 16 1.3595 0.9809 1.2243 1.4626 1.0188 1.0193 1.4581 1.0192 1.0191 1.5351 1.5364 1.0975 1.0982 1.5295 1.0962 1.0968 1.5184 1.0964 1.0956 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 17 8 8 19 6 6 6 7 7 10 5 5 5 8 8 12 3 3 3 5 5 9 4 4 4 6 6 15 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 21 17 18 18 19 20 20 7 10 11 10 11 11 8 12 13 12 13 13 5 9 14 9 14 14 6 15 16 15 16 16 2 7 7 111.8504 110.3 109.5249 106.0335 109.6941 109.3609 106.2824 114.9748 108.6929 108.8599 109.2624 108.541 106.1478 110.9412 110.1939 109.7408 108.8523 109.76 107.2753 112.7663 108.0948 107.3448 112.2755 109.2022 106.8768 110.3488 109.3392 108.981 110.2108 110.1425 107.7662 122.5832 111.9767 125.44 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 18 18 18 19 19 19 20 20 20 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 3 3 5 5 14 14 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 7 5 9 14 5 9 14 6 15 16 6 15 16 8 12 13 8 12 13 8 12 13 3 9 14 3 9 14 3 9 14 4 15 16 4 15 16 4 15 16 1 2 1 2 1 2 0.0375 -179.8277 63.4246 -61.2979 -176.2601 -52.9112 -177.6337 67.4041 -60.6438 60.7334 178.2943 -176.838 -55.4608 62.1001 177.5917 56.968 -60.947 -59.6033 179.773 61.8581 55.6004 -65.0233 177.0617 -60.1975 62.2079 -179.4408 177.3031 -60.2915 58.0598 61.966 -175.6286 -57.2773 -179.6529 59.489 -59.2857 -58.2381 -179.0962 62.1291 58.897 -61.9611 179.2642 -174.9926 5.1468 59.9928 -119.8678 -59.7231 120.4164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2948 LenP2D= 10534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.48D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00304 0.00311 0.00372 0.00514 0.00907 0.01940 0.02336 0.02925 0.03349 0.03546 0.04238 0.04316 0.04642 0.04811 0.04916 0.05286 0.05666 0.06396 0.08318 0.08616 0.09438 0.12139 0.12402 0.12704 0.14412 0.15754 0.15993 0.16054 0.16668 0.17558 0.18682 0.20676 0.22222 0.22676 0.23856 0.25247 0.27551 0.29154 0.29668 0.31188 0.33871 0.33933 0.34016 0.34087 0.34160 0.34212 0.34278 0.37279 0.39327 0.42476 0.44454 0.44477 0.44547 0.46987 0.51667 0.94914 RFO step: Lambda=-4.50834788D-07. 1 2 3 0.00133978 0.00000143 0.00000000 0.00000124 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.64382 1.88127 2.36478 2.76566 1.93322 1.92863 2.79049 1.93747 1.93575 2.91491 2.97311 2.09298 2.09665 2.91506 2.09030 2.09843 2.87989 2.09500 2.11520 2.09361 1.90544 2.00340 2.01659 2.00852 1.98628 2.00027 1.95300 1.99566 1.92988 1.91083 1.89364 1.86316 1.86520 1.95964 1.92809 1.91852 1.89137 1.90327 1.85999 2.01531 1.88754 1.92640 1.90699 1.86030 1.86151 1.92986 1.98987 1.88365 1.89591 1.90131 1.86041 2.13202 1.94600 2.20479 -0.00094 -3.11491 1.65247 -0.48954 -2.51984 -0.74862 -2.89064 1.36225 -1.03266 1.10939 -3.11066 2.97160 -1.16953 0.89360 3.08088 0.96740 -1.08036 -1.05899 3.11072 1.06296 0.99155 -1.12193 3.11349 -1.03800 1.09364 3.09889 3.08233 -1.06921 0.93603 1.07784 -3.07370 -1.06846 -3.11523 0.97206 -1.04796 -0.98078 3.10651 1.08649 1.03732 -1.15857 3.10459 -2.83652 0.33410 1.23996 -1.87260 -0.76451 2.40612 0.00035 -0.00002 -0.00036 0.00008 0.00002 0.00002 0.00006 0.00003 0.00003 0.00000 -0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00082 0.00006 -0.00016 0.00014 0.00000 0.00001 0.00008 0.00000 0.00001 0.00002 -0.00036 -0.00004 -0.00005 -0.00007 0.00003 0.00002 -0.00018 0.00004 -0.00007 -0.00001 -0.00057 0.00002 -0.00029 -0.00008 -0.00021 -0.00020 -0.00002 -0.00029 0.00008 0.00003 0.00008 0.00003 0.00010 0.00021 0.00001 -0.00011 -0.00011 -0.00005 0.00004 -0.00006 -0.00014 -0.00015 0.00040 0.00022 -0.00028 -0.00017 -0.00007 -0.00005 0.00017 0.00009 0.00004 -0.00019 -0.00023 0.00042 -0.00038 -0.00032 0.00161 0.00124 0.00175 0.00208 0.00171 0.00222 0.00014 0.00019 0.00016 0.00057 0.00062 0.00060 -0.00020 -0.00021 -0.00020 -0.00025 -0.00027 -0.00025 -0.00007 -0.00008 -0.00006 -0.00042 -0.00034 -0.00035 -0.00038 -0.00029 -0.00031 -0.00054 -0.00046 -0.00048 0.00040 0.00047 0.00028 0.00047 0.00055 0.00036 0.00043 0.00051 0.00032 -0.00087 -0.00079 -0.00096 -0.00089 -0.00127 -0.00120 0.00025 -0.00005 -0.00030 0.00023 0.00005 0.00006 0.00018 0.00009 0.00008 0.00003 -0.00020 0.00001 0.00008 -0.00004 -0.00004 -0.00003 0.00010 0.00000 -0.00001 -0.00001 0.00018 -0.00012 0.00008 -0.00047 -0.00007 -0.00001 -0.00036 0.00029 -0.00037 0.00019 -0.00011 0.00023 -0.00025 -0.00020 0.00003 -0.00005 0.00008 0.00012 0.00003 -0.00047 0.00038 0.00006 0.00017 -0.00015 0.00004 0.00001 0.00001 0.00007 -0.00002 -0.00007 0.00000 0.00004 -0.00017 0.00014 0.00045 -0.00006 0.00106 0.00088 0.00058 0.00188 0.00169 0.00139 0.00069 0.00067 0.00073 0.00129 0.00127 0.00133 0.00046 0.00047 0.00045 0.00024 0.00025 0.00022 -0.00017 -0.00016 -0.00018 -0.00172 -0.00143 -0.00137 -0.00136 -0.00106 -0.00101 -0.00113 -0.00084 -0.00078 -0.00014 -0.00014 -0.00009 -0.00017 -0.00017 -0.00012 -0.00002 -0.00002 0.00002 -0.00064 -0.00117 -0.00041 -0.00094 -0.00035 -0.00088 0.00107 0.00001 -0.00046 0.00037 0.00005 0.00007 0.00026 0.00010 0.00009 0.00005 -0.00057 -0.00003 0.00003 -0.00011 -0.00001 -0.00002 -0.00008 0.00004 -0.00009 -0.00002 -0.00039 -0.00011 -0.00021 -0.00055 -0.00028 -0.00021 -0.00038 0.00000 -0.00029 0.00023 -0.00004 0.00026 -0.00015 0.00001 0.00004 -0.00016 -0.00003 0.00008 0.00007 -0.00053 0.00023 -0.00009 0.00057 0.00008 -0.00024 -0.00016 -0.00006 0.00002 0.00015 0.00001 0.00004 -0.00015 -0.00040 0.00056 0.00007 -0.00038 0.00268 0.00212 0.00232 0.00396 0.00340 0.00361 0.00083 0.00086 0.00090 0.00186 0.00190 0.00193 0.00026 0.00026 0.00025 -0.00001 -0.00001 -0.00002 -0.00023 -0.00023 -0.00024 -0.00214 -0.00177 -0.00172 -0.00173 -0.00136 -0.00132 -0.00167 -0.00130 -0.00125 0.00026 0.00034 0.00019 0.00030 0.00038 0.00023 0.00041 0.00048 0.00034 -0.00150 -0.00196 -0.00138 -0.00183 -0.00162 -0.00208 2.64489 1.88128 2.36432 2.76603 1.93327 1.92870 2.79075 1.93757 1.93584 2.91496 2.97254 2.09296 2.09668 2.91495 2.09029 2.09842 2.87981 2.09505 2.11511 2.09358 1.90504 2.00329 2.01638 2.00797 1.98600 2.00006 1.95262 1.99566 1.92958 1.91105 1.89360 1.86342 1.86505 1.95965 1.92813 1.91835 1.89134 1.90335 1.86005 2.01478 1.88777 1.92631 1.90756 1.86037 1.86127 1.92970 1.98982 1.88367 1.89606 1.90132 1.86046 2.13187 1.94560 2.20535 -0.00088 -3.11529 1.65515 -0.48742 -2.51752 -0.74466 -2.88724 1.36586 -1.03184 1.11026 -3.10976 2.97346 -1.16764 0.89553 3.08114 0.96766 -1.08011 -1.05900 3.11071 1.06294 0.99131 -1.12217 3.11325 -1.04014 1.09188 3.09716 3.08060 -1.07057 0.93472 1.07617 -3.07500 -1.06971 -3.11497 0.97240 -1.04777 -0.98048 3.10689 1.08672 1.03773 -1.15809 3.10493 -2.83803 0.33214 1.23858 -1.87443 -0.76613 2.40404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000055 0.004431 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.720829e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 21 9 7 17 18 8 19 20 6 7 10 11 8 12 13 9 14 15 16 1.399 0.9955 1.2514 1.4635 1.023 1.0206 1.4767 1.0253 1.0244 1.5425 1.5733 1.1076 1.1095 1.5426 1.1061 1.1104 1.524 1.1086 1.1193 1.1079 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 7 17 8 8 19 6 6 6 7 7 10 5 5 5 8 8 12 3 3 3 5 5 9 4 4 4 6 6 15 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 21 17 18 18 19 20 20 7 10 11 10 11 11 8 12 13 12 13 13 5 9 14 9 14 14 6 15 16 15 16 16 2 7 7 109.1735 114.7863 115.542 115.0797 113.8056 114.6071 111.8985 114.3429 110.5738 109.4824 108.4973 106.7512 106.8679 112.2792 110.4716 109.9228 108.3673 109.0495 106.5693 115.4687 108.1479 110.3746 109.2626 106.5872 106.6565 110.573 114.0114 107.9252 108.6274 108.9368 106.5939 122.1559 111.4978 126.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 21 21 17 17 17 18 18 18 19 19 19 20 20 20 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 3 3 5 5 14 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 7 5 9 14 5 9 14 6 15 16 6 15 16 8 12 13 8 12 13 8 12 13 3 9 14 3 9 14 3 9 14 4 15 16 4 15 16 4 15 16 1 2 1 2 1 -0.0541 -178.4712 94.6796 -28.0488 -144.3764 -42.893 -165.6214 78.051 -59.1673 63.5635 -178.2275 170.26 -67.0092 51.1997 176.5212 55.4278 -61.9003 -60.6754 178.2311 60.9031 56.8115 -64.282 178.39 -59.4733 62.6612 177.5532 176.6044 -61.2612 53.6308 61.7555 -176.11 -61.218 -178.4894 55.6949 -60.0436 -56.1944 177.9899 62.2514 59.4343 -66.3814 177.8801 -162.5208 19.1426 71.0442 -107.2924 -43.8031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.06569999999999 0.000000 2.267094 0.000000 3.629316 2.713276 0.000000 5.737883 5.850262 5.363927 0.000000 2.937290 3.511229 2.497775 3.811581 0.000000 3.627560 3.715725 3.074944 2.452885 1.535130 0.000000 2.387214 2.441389 1.462624 5.041198 1.536375 2.590118 0.000000 4.766136 5.195000 4.459468 1.458104 2.524791 1.529547 3.925738 0.000000 1.359476 1.224296 2.413388 5.424613 2.536660 3.115387 1.518421 4.522489 0.000000 2.634772 3.901658 3.428912 4.092773 1.097528 2.154337 2.162768 2.746051 2.779496 0.000000 3.905627 4.421156 2.755594 4.071055 1.098204 2.156992 2.153958 2.716845 3.468892 1.755292 0.000000 4.290011 3.801667 2.748971 2.677291 2.172542 1.096155 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13228 0.85945 0.95030 0.86671 1.24033 1.02348 1.21644 0.47416 0.21514 0.42665 1.13250 0.85918 0.97703 0.83547 1.03906 1.28793 1.06720 0.34736 0.43682 0.22500 1.15940 0.83095 0.84830 0.78046 1.19280 0.92520 0.94596 0.50241 0.17172 0.15146 1.15941 0.83098 0.84688 0.78774 0.93239 1.09430 1.03340 0.15083 0.36922 0.31476 1.17427 0.81419 0.72519 0.61907 0.85190 0.93048 0.89254 0.03773 0.21961 0.14480 1.17425 0.81422 0.72577 0.59834 0.86739 0.92481 0.88808 0.05884 0.17689 0.13098 1.17429 0.81407 0.73302 0.58673 0.90338 0.82475 0.89651 0.08405 0.08732 0.14545 1.17429 0.81427 0.73265 0.61347 0.85459 0.93933 0.85248 0.09661 0.25218 0.09802 1.17460 0.81390 0.81123 0.21162 0.76535 0.85119 0.84152 0.16828 0.12169 0.10173 0.51519 0.26198 0.51755 0.27064 0.51599 0.28185 0.51921 0.27151 0.51661 0.21291 0.52369 0.28730 0.52114 0.26432 0.50698 0.21801 0.51101 0.22922 0.51073 0.23911 0.51213 0.22499 0.47754 0.14139 -2.4993 1.9372 2.7693 4.2033 -58.6041 -47.3786 -60.3882 1.2764 1.3319 -3.5195 -3.1471 8.0784 -4.9313 1.2764 1.3319 -3.5195 -7.7579 16.4991 1.1608 6.4610 41.8699 29.3005 3.6187 -3.7366 -1.8653 3.4027 -1339.0293 -301.3537 -255.8952 -29.8752 -28.5483 63.7753 -6.8674 -1.8815 0.7094 -272.2131 -331.9778 -100.5810 -28.7403 11.9585 -12.9529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 0.000000 2.320968 0.000000 3.646191 2.775921 0.000000 5.963765 5.624850 5.445507 0.000000 3.029182 3.444529 2.568552 3.859617 0.000000 3.783476 3.538156 3.145048 2.482135 1.542506 0.000000 2.417131 2.479484 1.463522 5.098822 1.573302 2.618255 0.000000 4.957870 5.014909 4.553194 1.476664 2.561850 1.542583 3.985250 0.000000 1.399048 1.251387 2.419460 5.420326 2.525816 3.089009 1.523974 4.517737 0.000000 2.710987 3.825464 3.484659 4.193861 1.107559 2.192426 2.192632 2.827706 2.759042 0.000000 3.972622 4.384446 2.812210 4.140748 1.109498 2.179880 2.170823 2.780983 3.462419 1.780675 0.000000 4.428074 3.630696 2.812451 2.684520 2.190056 1.106139 2.843984 2.162972 3.433875 3.110138 2.552350 0.000000 3.373724 2.985598 3.516638 2.722595 2.186262 1.110443 2.887343 2.175043 2.766331 2.539459 3.100876 1.776849 0.000000 2.523947 3.225618 2.121491 5.977578 2.167992 3.530764 1.108629 4.728608 2.126053 2.435453 2.460243 3.847261 3.852481 0.000000 4.779852 5.307870 5.123405 2.185992 2.762351 2.176110 4.260953 1.119317 4.664205 2.566694 3.063958 3.083696 2.540425 4.843373 0.000000 5.591192 5.685758 4.671374 2.101186 2.797579 2.171685 4.249252 1.107889 5.094225 3.176587 2.557755 2.498267 3.086495 4.869634 1.785661 0.000000 3.867238 2.352136 1.023016 5.373143 3.113673 3.250054 2.108037 4.724027 2.487727 4.034458 3.541732 2.740309 3.393665 2.950075 5.383874 4.986438 0.000000 4.490281 3.752067 1.020587 5.401520 2.757900 3.301830 2.114601 4.502377 3.344355 3.770917 2.604645 2.812425 3.938083 2.602649 5.172736 4.383385 1.724321 0.000000 5.791936 5.360898 5.685808 1.025267 4.185928 2.737577 5.279280 2.110426 5.307298 4.429359 4.694527 3.013775 2.544624 6.211615 2.564158 2.991188 5.481282 5.810412 0.000000 6.863758 6.640869 6.350624 1.024352 4.659075 3.403480 5.996470 2.118851 6.390580 4.910886 4.792892 3.601154 3.710742 6.814019 2.594657 2.405108 6.328057 6.215978 1.698196 0.000000 0.995527 2.394992 4.364891 6.393109 3.887590 4.395997 3.283189 5.546387 1.965522 3.555807 4.891489 5.020671 3.766314 3.469538 5.338504 6.296384 4.399693 5.277631 6.068337 7.305056 0.000000 2.3951921 0.7842821 0.7316735 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2943 LenP2D= 10464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.73D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.810640823865 -456.903809158528 -0.093168334662 -456.982643425919 -0.078834267391 -456.340196365258 0.642447060661 -457.021849025041 -0.681652659784 -457.086576690832 -0.064727665790 -457.089597081938 -0.003020391106 -457.089771614353 -0.000174532415 -457.089791333172 -0.000019718819 -457.089852266928 -0.000060933756 -457.089851961292 0.000000305636 -457.089852396610 -0.000000435318 -457.089852411451 -0.000000014841 -457.089852418454 -0.000000007002 -457.089852418911 -0.000000000458 -457.089852418909 0.000000000002 -457.089852418922 -0.000000000012 -457.089852419 17 4.555233688520e+02 -2.019226770146e+03 6.315804352271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22518935. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.83288431e-01 7.62161070e-01 1.08951959e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005697586 0.015207245 0.028441108 0.012145446 0.003046206 -0.037156073 -0.000128062 -0.008475838 -0.003356649 -0.010724519 0.000180349 -0.009803928 -0.005150507 0.010248879 0.006395773 0.001492932 -0.003484735 0.008028006 0.002066943 -0.003072897 -0.001934157 0.006328687 -0.000347010 -0.001368227 -0.009174901 -0.018429322 0.010756557 0.000308878 0.005222606 0.004958193 -0.000798469 -0.006646412 0.002793473 -0.002668634 -0.004381845 -0.005460166 0.001819266 0.006941898 -0.004525068 0.002617281 0.000834014 0.007155272 0.007041841 0.006038600 0.014873924 -0.000998154 -0.006568795 0.003090585 0.003285551 0.003927340 -0.013220501 0.000852153 -0.010763006 0.006986086 0.005014321 0.006087495 -0.009898249 -0.013123322 -0.003184659 -0.000369811 0.005490857 0.007619886 -0.006386150 0.037156073 0.009124400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -457.101914354223 -457.102104482259 -0.000190128037 -457.102099744831 0.000004737428 -457.102106261801 -0.000006516970 -457.102317124243 -0.000210862442 -457.102317151744 -0.000000027501 -457.102317276071 -0.000000124327 -457.102317286907 -0.000000010836 -457.102317306604 -0.000000019697 -457.102317307145 -0.000000000541 -457.102317307177 -0.000000000031 -457.102317307170 0.000000000007 -457.102317307 12 4.549320591417e+02 -2.007765458701e+03 6.263337115286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22517968. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.816614 -18.772847 -13.970391 -13.968957 -10.040393 -9.949963 -9.919220 -9.902514 -9.890066 -1.022781 -0.942502 -0.809947 -0.794353 -0.705581 -0.656331 -0.593329 -0.543487 -0.524133 -0.470847 -0.441509 -0.425428 -0.423733 -0.410629 -0.398757 -0.388414 -0.369721 -0.360986 -0.343521 -0.326793 -0.304130 -0.300226 -0.290060 -0.279752 -0.238789 -0.175429 -0.171330 -0.055263 0.032114 0.064285 0.069924 0.102163 0.106024 0.115845 0.126501 0.137872 0.143375 0.155708 0.165904 0.173951 0.188818 0.197728 0.202473 0.212820 0.221834 0.233794 0.235999 0.271771 0.281566 0.303921 0.323615 0.332409 0.350122 0.380125 0.393449 0.401777 0.404630 0.418680 0.424716 0.466275 0.470748 0.485800 0.501762 0.521354 0.539814 0.592201 0.594577 0.624193 0.643250 0.678440 0.698202 0.766672 0.796947 0.800629 0.830948 0.841793 0.892954 0.923143 0.948319 0.964469 0.974312 0.982716 1.020469 1.024007 1.032142 1.069876 1.071751 1.137413 1.183863 1.219891 1.240029 1.340101 1.426759 1.453539 1.620049 1.710465 22.387550 22.523615 22.595294 22.641044 22.667518 31.468332 31.489922 41.455212 41.531474 29.116054 29.117086 22.049152 22.050111 15.957044 15.959016 15.960325 15.957726 15.957557 2.508899 2.847917 1.756637 1.774951 1.534111 1.635377 1.650060 1.660035 1.427766 1.288352 1.174081 1.516660 1.957857 1.175072 1.637064 1.506768 1.601377 1.486877 1.636763 1.624178 1.479869 1.311096 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13237 0.85936 0.95472 0.88742 1.22977 1.02836 1.18664 0.47282 0.24627 0.41594 1.13254 0.85915 0.97692 0.85291 1.05579 1.26245 1.05632 0.38293 0.44201 0.21922 1.15919 0.83131 0.82197 0.76158 1.21259 0.94539 0.94962 0.53777 0.21086 0.18893 1.15930 0.83121 0.83169 0.76585 0.93157 1.12440 1.02040 0.17027 0.41831 0.31939 1.17433 0.81420 0.72529 0.63529 0.83892 0.92102 0.88677 0.04715 0.21444 0.15154 1.17429 0.81424 0.72505 0.60518 0.85876 0.92052 0.88268 0.04267 0.20101 0.13126 1.17435 0.81411 0.73266 0.59023 0.89374 0.80757 0.89521 0.08514 0.05798 0.10204 1.17436 0.81431 0.73079 0.61899 0.84700 0.92583 0.84084 0.09145 0.22907 0.10588 1.17470 0.81388 0.81285 0.24842 0.73243 0.84275 0.83804 0.17346 0.12897 0.08078 0.51132 0.26630 0.51313 0.27893 0.51029 0.26805 0.51404 0.28416 0.51261 0.23020 0.51426 0.30827 0.51617 0.28121 0.49156 0.19723 0.50120 0.22664 0.50258 0.23637 0.50350 0.22308 0.47296 0.14800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C H H H H H H H H H H H H -0.413671 -0.240239 -0.619203 -0.572401 -0.408939 -0.355646 -0.153038 -0.378517 0.153715 0.222388 0.207941 0.221653 0.201796 0.257192 0.177463 0.202616 0.311209 0.272167 0.261045 0.273422 0.379047 0.00000 -7.68306045e-01 5.55180824e-01 7.19470379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9528 1.4111 1.8287 3.0247 -54.7363 -48.2898 -59.8791 1.6861 0.0211 -1.9832 -0.4345 6.0119 -5.5774 1.6861 0.0211 -1.9832 -9.2923 13.3910 -1.8389 9.4008 35.3035 11.5009 3.5967 -5.7865 -5.3045 7.7480 -1268.3934 -307.9260 -275.7804 0.4983 -16.4522 73.0124 2.5980 -5.8294 4.9170 -283.1368 -324.0253 -101.5889 -27.1416 3.6681 -18.6762 0 -457.1023173 6.272E-9 1.175E-4 -0.3230718,4.4697348,-4.146663,1.2535672,0.0156756,-1.4744585 C01 [X(C5H12N2O2)] -0.768306 0.5551808 0.7194704 @ 0.000081020 0.000265785 0.000252195 -0.000042140 -0.000011005 0.000360152 0.000023407 -0.000038961 0.000050151 -0.000002997 -0.000079606 -0.000025866 0.000067725 -0.000103231 -0.000083283 -0.000034004 0.000056452 -0.000026637 0.000030179 0.000205341 0.000094720 0.000062184 -0.000009793 0.000070577 -0.000031781 -0.000263987 -0.000643644 -0.000028457 0.000014735 0.000013135 -0.000005513 0.000012700 0.000040548 0.000004585 -0.000009242 0.000009864 -0.000001528 -0.000021152 0.000008621 -0.000019664 0.000012547 -0.000005647 -0.000020059 -0.000022724 -0.000011652 0.000017050 0.000000179 -0.000008354 -0.000011929 -0.000020290 -0.000017323 -0.000020014 -0.000018355 -0.000026791 -0.000005112 0.000007715 -0.000029966 -0.000036241 0.000026645 -0.000009301 -0.000026709 -0.000003753 -0.000011498 120.06569999999999 Gaussian 09 GINC-KIMIK2119 CBGUSER 000000389 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.06569999999999 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27937.inp" -scrdir="/scratch/" chk=000000389-Freq.chk nprocshared=8 mem=21GB #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 000000389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 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 (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| 0.000649 0.000118 0.023056 0.006823 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.096066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.3973728623 114 264 114 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 120.06569999999999 0.000000 2.320967 0.000000 3.646191 2.775920 0.000000 5.963764 5.624850 5.445507 0.000000 3.029181 3.444528 2.568552 3.859617 0.000000 3.783475 3.538155 3.145048 2.482135 1.542506 0.000000 2.417131 2.479483 1.463522 5.098822 1.573302 2.618255 0.000000 4.957870 5.014910 4.553195 1.476664 2.561850 1.542584 3.985251 0.000000 1.399048 1.251387 2.419459 5.420325 2.525816 3.089008 1.523974 4.517738 0.000000 2.710987 3.825464 3.484659 4.193861 1.107560 2.192427 2.192632 2.827707 2.759043 0.000000 3.972621 4.384445 2.812210 4.140748 1.109498 2.179880 2.170823 2.780983 3.462418 1.780676 0.000000 4.428074 3.630696 2.812451 2.684520 2.190057 1.106139 2.843985 2.162973 3.433875 3.110139 2.552349 0.000000 3.373724 2.985598 3.516638 2.722595 2.186262 1.110443 2.887343 2.175043 2.766331 2.539460 3.100875 1.776849 0.000000 2.523947 3.225618 2.121490 5.977578 2.167992 3.530763 1.108628 4.728609 2.126053 2.435454 2.460242 3.847261 3.852481 0.000000 4.779852 5.307870 5.123406 2.185993 2.762351 2.176111 4.260953 1.119317 4.664205 2.566695 3.063958 3.083697 2.540426 4.843374 0.000000 5.591192 5.685758 4.671375 2.101186 2.797580 2.171686 4.249253 1.107889 5.094225 3.176587 2.557755 2.498267 3.086495 4.869634 1.785662 0.000000 3.867238 2.352136 1.023016 5.373143 3.113674 3.250054 2.108038 4.724028 2.487727 4.034459 3.541732 2.740309 3.393665 2.950076 5.383875 4.986438 0.000000 4.490281 3.752067 1.020587 5.401520 2.757901 3.301831 2.114601 4.502378 3.344355 3.770918 2.604645 2.812425 3.938083 2.602650 5.172737 4.383385 1.724321 0.000000 5.791935 5.360897 5.685808 1.025267 4.185928 2.737576 5.279281 2.110425 5.307298 4.429358 4.694527 3.013775 2.544624 6.211614 2.564158 2.991188 5.481282 5.810412 0.000000 6.863758 6.640869 6.350625 1.024353 4.659075 3.403481 5.996470 2.118850 6.390580 4.910886 4.792893 3.601155 3.710743 6.814020 2.594657 2.405108 6.328057 6.215978 1.698196 0.000000 0.995527 2.394993 4.364890 6.393109 3.887590 4.395997 3.283190 5.546388 1.965522 3.555807 4.891489 5.020672 3.766314 3.469537 5.338505 6.296385 4.399693 5.277632 6.068337 7.305057 0.000000 C5H12N2O2 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 0 120.06569999999999 2.3951923 0.7842822 0.7316736 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= 3081 NPrTT= 15450 LenC2= 2943 LenP2D= 10464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.73D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.832051304832 -456.921317815678 -0.089266510847 -456.990982875170 -0.069665059492 -456.333005386657 0.657977488513 -457.034962744382 -0.701957357724 -457.098958602889 -0.063995858507 -457.101721128083 -0.002762525194 -457.102132885648 -0.000411757566 -457.102152619621 -0.000019733973 -457.102312690001 -0.000160070379 -457.102312614467 0.000000075534 -457.102312832578 -0.000000218111 -457.102312887421 -0.000000054843 -457.102312903338 -0.000000015916 -457.102312904075 -0.000000000737 -457.102312904095 -0.000000000020 -457.102312904099 -0.000000000004 -457.102312904 17 4.549320541211e+02 -2.007765465880e+03 6.263337259927e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22518160. IVT= 59368 IEndB= 59368 NGot= 2818572288 MDV= 2797025631 LenX= 2797025631 LenY= 2797012194 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22515184. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 9.09D+01 4.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 5.24D+01 2.32D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 4.50D-02 2.59D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 2.00D-05 4.06D-04. 30 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.18D-09 3.66D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 3.27D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.388 -3.973 70.561 1.385 -0.430 72.436 101.868 -9.463 111.345 4.640 1.940 139.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.400S 2017-04-15T01:13:39.000+02:00 -18.81661 -18.77285 -13.97039 -13.96895 -10.04039 -9.94996 -9.91922 -9.90251 -9.89007 -1.02278 -0.94250 -0.80995 -0.79435 -0.70558 -0.65633 -0.59333 -0.54349 -0.52413 -0.47085 -0.44151 -0.42543 -0.42373 -0.41063 -0.39876 -0.38841 -0.36972 -0.36099 -0.34352 -0.32679 -0.30413 -0.30023 -0.29006 -0.27975 -0.23879 -0.17543 -0.17133 -0.05526 0.03211 0.06428 0.06992 0.10216 0.10602 0.11585 0.12650 0.13787 0.14337 0.15571 0.16590 0.17395 0.18882 0.19773 0.20247 0.21282 0.22183 0.23379 0.23600 0.27177 0.28157 0.30392 0.32361 0.33240 0.35012 0.38013 0.39345 0.40178 0.40462 0.41868 0.42471 0.46627 0.47075 0.48580 0.50176 0.52136 0.53982 0.59220 0.59458 0.62419 0.64325 0.67844 0.69820 0.76667 0.79695 0.80063 0.83095 0.84179 0.89295 0.92314 0.94832 0.96447 0.97431 0.98271 1.02047 1.02401 1.03214 1.06988 1.07175 1.13741 1.18386 1.21989 1.24003 1.34010 1.42676 1.45354 1.62005 1.71046 22.38755 22.52361 22.59529 22.64104 22.66752 31.46833 31.48992 41.45521 41.53147 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 O O N N C C C C C H H H H H H H H H H H H -0.413671 -0.240232 -0.619202 -0.572391 -0.408846 -0.355707 -0.153046 -0.378530 0.153696 0.222375 0.207926 0.221661 0.201810 0.257188 0.177464 0.202619 0.311212 0.272167 0.261042 0.273419 0.379046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.034625 -0.240232 -0.035823 -0.037930 0.021455 0.067764 0.104142 0.001553 0.153696 0.00000 -7.65473574e-01 -5.20965344e-01 -7.47517807e-01 7.83875292e+01 -3.97309065e+00 7.05610893e+01 1.38460676e+00 -4.30415666e-01 7.24360816e+01 -24.7672 0.0006 0.0010 0.0010 3.7291 8.9258 44.7699 64.2805 68.3349 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 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 43.4633 64.1112 68.3267 114.1288 143.1664 210.1620 219.2023 242.6543 286.4518 315.7968 407.7346 424.6376 493.3809 526.6485 578.7534 597.0763 634.0195 718.0701 752.3591 800.4433 849.7404 918.3270 967.9373 1033.3652 1049.7584 1066.4141 1094.3377 1117.5513 1152.7073 1182.0463 1217.8739 1239.1499 1266.9310 1277.2315 1287.6154 1314.8539 1357.9185 1387.2952 1389.3368 1459.1685 1470.9406 1493.1669 1606.6343 1639.0319 1667.3086 2860.2052 2963.2365 2970.3305 2984.6331 3004.8474 3027.6930 3053.7734 3454.7370 3490.4696 3515.4435 3582.6526 3630.8843 4.7508 2.1555 3.9533 3.2173 2.8573 1.7745 1.5189 1.2209 3.5710 2.3471 3.5599 3.0345 1.8345 1.9589 2.3684 1.2893 1.7261 4.4382 1.1415 3.0495 1.4131 2.5812 1.8665 2.0511 2.3551 2.8266 2.0011 1.8423 1.2961 2.0018 1.5214 1.4468 1.5903 1.2185 1.1093 1.2706 1.4217 1.5856 1.6788 1.0933 1.0842 1.0891 1.3044 1.0943 3.8009 1.0716 1.0649 1.0659 1.0789 1.0848 1.0979 1.1015 1.0448 1.0450 1.0640 1.0976 1.0997 0.0053 0.0052 0.0109 0.0247 0.0345 0.0462 0.0430 0.0424 0.1726 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