Gaussian 09 GINC-KIMIK2074 CBGUSER 000292770 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.0831 0 1 AuxInfo=1/0/N:10,7,6,9,8,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:20OO1NN2NC3CC3C3CC3HHHHHHHHH/rB:;;s3;;s3;s6;s1s6;s4s8;s7;s2s5s9;s7;s7;s3;s10;s10;s10;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31518.inp" -scrdir="/scratch/" chk=000292770.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 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 (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 5 5 5 6 6 7 7 7 8 9 10 10 10 8 18 11 4 6 14 9 11 19 20 7 8 10 12 13 9 11 15 16 17 1.3531 0.995 1.2164 1.3442 1.4057 1.0096 1.3737 1.3958 1.0054 1.0081 1.4819 1.4087 1.5282 1.1127 1.1115 1.4343 1.4856 1.097 1.096 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 3 11 11 19 3 3 7 6 6 6 10 10 12 1 1 6 4 4 8 7 7 7 15 15 16 2 2 5 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 6 14 14 9 19 20 20 7 8 8 10 12 13 12 13 13 6 9 9 8 11 11 15 16 17 16 17 17 5 9 9 110.6855 112.5292 120.957 126.5071 106.8563 122.3151 119.3408 116.5845 124.2955 104.898 130.7896 111.7061 109.4933 110.7132 110.0541 109.8913 104.7576 129.7984 123.4274 106.7207 108.9914 122.9077 128.0469 111.6513 111.3604 111.7815 107.5554 106.6191 107.6165 120.5183 124.66 114.806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 14 4 4 14 14 3 3 19 19 20 20 3 3 3 8 8 8 3 3 7 7 6 6 6 12 12 12 13 13 13 1 1 6 6 4 4 8 8 1 1 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 4 4 6 6 6 6 9 9 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 6 9 9 9 7 8 7 8 8 11 2 9 2 9 10 12 13 10 12 13 1 9 1 9 15 16 17 15 16 17 15 16 17 4 11 4 11 2 5 2 5 11.1263 -171.9011 0.6936 -178.424 -179.2739 -0.6271 -0.2154 178.4314 -0.4724 177.0481 170.8611 -10.5131 6.4925 -174.8817 94.1994 -143.6308 -28.6227 -84.0732 38.0966 153.1046 177.6631 0.301 -3.8135 178.8244 -61.9684 177.7856 57.3723 176.1844 55.9383 -64.4749 61.321 -58.925 -179.3383 -177.4764 5.1671 0.0953 -177.2612 -129.7878 51.6514 47.2346 -131.3262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3369 LenP2D= 12004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.63D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00393 0.00426 0.01013 0.01477 0.01501 0.01624 0.01758 0.01784 0.01926 0.03656 0.04032 0.04162 0.05068 0.05470 0.05545 0.05570 0.09695 0.13048 0.14675 0.15974 0.15994 0.16002 0.16008 0.16237 0.16482 0.22169 0.23977 0.24695 0.24964 0.25039 0.25365 0.26978 0.29722 0.31076 0.32334 0.32439 0.33997 0.34043 0.34133 0.34952 0.35224 0.37915 0.40335 0.44971 0.45569 0.46213 0.47119 0.47186 0.49754 0.50136 0.51269 0.55962 0.95978 RFO step: Lambda=-2.30779140D-06. 1 2 3 0.00194587 0.00000378 0.00000000 0.00000424 0.00000285 0.00000285 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 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 2.63262 1.87183 2.39610 2.59890 2.62959 1.92418 2.60531 2.61993 1.92840 1.92359 2.84345 2.66775 2.93774 2.09558 2.09247 2.70752 2.82014 2.08708 2.08821 2.08753 1.92568 1.98705 2.07682 2.21918 1.82229 2.09393 2.07202 2.11724 2.16870 1.82731 2.28604 1.98086 1.90499 1.91649 1.90730 1.91014 1.83862 2.23273 2.18850 1.86195 1.92617 2.09139 2.26562 1.93559 1.93210 1.93967 1.88921 1.87546 1.88980 2.15013 2.15487 1.97819 -0.05386 3.09436 0.00047 3.12565 -3.09706 -0.00199 0.06254 -3.12558 0.00127 -3.13840 -3.14014 0.00004 0.00135 3.14153 1.62916 -2.52219 -0.51486 -1.45280 0.67903 2.68636 -3.13335 0.00261 -0.04269 3.09326 -1.06705 3.11879 1.01800 3.08558 0.98824 -1.11255 1.08047 -1.01688 -3.11767 3.13363 -0.01013 -0.00250 3.13692 -3.13914 0.00387 0.00479 -3.13538 -0.00010 0.00025 -0.00068 0.00028 -0.00012 -0.00012 0.00027 0.00020 -0.00004 -0.00017 -0.00011 -0.00005 -0.00005 0.00003 -0.00001 -0.00008 -0.00021 -0.00008 -0.00007 -0.00008 0.00001 -0.00010 -0.00010 0.00020 -0.00002 0.00011 -0.00005 -0.00006 0.00001 0.00012 -0.00012 -0.00020 0.00012 0.00005 0.00001 0.00008 -0.00005 -0.00032 0.00025 0.00008 -0.00007 -0.00022 0.00029 0.00003 0.00009 0.00000 -0.00006 -0.00002 -0.00005 -0.00011 -0.00010 0.00021 -0.00005 0.00000 0.00010 0.00010 -0.00005 -0.00004 -0.00004 -0.00004 -0.00012 -0.00007 -0.00003 0.00003 -0.00002 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00009 0.00004 -0.00001 -0.00007 0.00005 -0.00001 -0.00030 0.00009 -0.00033 -0.00041 0.00011 -0.00005 0.00002 0.00016 -0.00005 -0.00009 -0.00008 -0.00009 -0.00010 0.00005 0.00001 0.00011 -0.00013 -0.00004 -0.00003 -0.00003 0.00007 0.00010 -0.00002 -0.00010 0.00004 0.00018 -0.00009 -0.00013 0.00014 -0.00008 -0.00006 -0.00013 0.00019 0.00004 0.00003 0.00005 -0.00018 -0.00019 0.00021 -0.00001 -0.00007 0.00003 0.00003 0.00004 0.00018 0.00006 -0.00011 -0.00009 -0.00010 -0.00012 -0.00002 0.00013 -0.00149 -0.00030 0.00186 0.00055 -0.00092 -0.00097 0.00052 0.00047 -0.00199 -0.00098 0.00029 0.00220 -0.00211 -0.00020 -0.00005 0.00004 -0.00005 0.00001 0.00009 0.00001 0.00069 -0.00032 0.00064 -0.00036 0.00016 0.00014 0.00011 -0.00002 -0.00003 -0.00007 0.00015 0.00014 0.00010 0.00051 -0.00063 0.00148 0.00034 -0.00265 -0.00457 -0.00141 -0.00333 0.00022 0.00031 -0.00014 0.00085 -0.00033 -0.00012 0.00044 0.00019 0.00001 -0.00017 -0.00015 -0.00001 0.00000 0.00002 -0.00003 -0.00029 -0.00038 -0.00013 -0.00010 -0.00015 0.00003 -0.00043 -0.00051 0.00098 0.00007 0.00032 -0.00021 -0.00011 -0.00009 0.00037 -0.00026 -0.00062 0.00046 0.00016 -0.00019 0.00031 -0.00008 -0.00082 0.00068 0.00014 -0.00015 -0.00078 0.00092 0.00007 0.00030 -0.00015 -0.00015 -0.00002 -0.00007 -0.00014 -0.00031 0.00045 -0.00538 -0.00481 -0.00033 0.00182 0.00025 0.00069 -0.00209 -0.00165 -0.00017 0.00010 -0.00052 -0.00127 0.00135 0.00060 0.00076 0.00043 0.00069 0.00017 -0.00016 0.00009 -0.00026 -0.00074 0.00024 -0.00024 0.00048 0.00042 0.00041 0.00045 0.00039 0.00037 0.00047 0.00042 0.00040 0.00012 -0.00019 0.00059 0.00028 0.00038 0.00113 0.00071 0.00147 -0.00008 0.00040 -0.00047 0.00044 -0.00022 -0.00017 0.00046 0.00035 -0.00004 -0.00026 -0.00023 -0.00010 -0.00010 0.00007 -0.00003 -0.00018 -0.00051 -0.00017 -0.00013 -0.00017 0.00010 -0.00032 -0.00054 0.00087 0.00011 0.00051 -0.00029 -0.00023 0.00005 0.00030 -0.00033 -0.00075 0.00065 0.00020 -0.00016 0.00036 -0.00026 -0.00102 0.00088 0.00013 -0.00021 -0.00074 0.00095 0.00011 0.00049 -0.00008 -0.00026 -0.00011 -0.00017 -0.00026 -0.00033 0.00058 -0.00687 -0.00511 0.00153 0.00236 -0.00067 -0.00028 -0.00158 -0.00118 -0.00217 -0.00088 -0.00023 0.00094 -0.00076 0.00040 0.00071 0.00047 0.00063 0.00018 -0.00007 0.00010 0.00043 -0.00106 0.00088 -0.00061 0.00063 0.00056 0.00051 0.00043 0.00036 0.00031 0.00063 0.00056 0.00051 0.00062 -0.00083 0.00208 0.00062 -0.00227 -0.00344 -0.00070 -0.00187 2.63254 1.87222 2.39563 2.59934 2.62937 1.92401 2.60577 2.62028 1.92836 1.92333 2.84322 2.66765 2.93764 2.09565 2.09244 2.70734 2.81963 2.08691 2.08808 2.08736 1.92578 1.98674 2.07628 2.22005 1.82240 2.09444 2.07173 2.11701 2.16875 1.82760 2.28571 1.98011 1.90564 1.91669 1.90714 1.91050 1.83836 2.23171 2.18938 1.86207 1.92596 2.09065 2.26657 1.93569 1.93258 1.93959 1.88896 1.87535 1.88963 2.14987 2.15454 1.97877 -0.06073 3.08925 0.00200 3.12802 -3.09773 -0.00227 0.06096 -3.12676 -0.00090 -3.13928 -3.14037 0.00097 0.00059 -3.14126 1.62987 -2.52172 -0.51423 -1.45263 0.67896 2.68645 -3.13292 0.00155 -0.04181 3.09265 -1.06642 3.11935 1.01851 3.08601 0.98859 -1.11225 1.08109 -1.01632 -3.11716 3.13426 -0.01096 -0.00043 3.13754 -3.14142 0.00043 0.00409 -3.13725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000680 0.000128 0.008357 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.416479e-06 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 5 5 5 6 6 7 7 7 8 9 10 10 10 8 18 11 4 6 14 9 11 19 20 7 8 10 12 13 9 11 15 16 17 1.3931 0.9905 1.268 1.3753 1.3915 1.0182 1.3787 1.3864 1.0205 1.0179 1.5047 1.4117 1.5546 1.1089 1.1073 1.4328 1.4924 1.1044 1.105 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 4 4 6 3 11 11 19 3 3 7 6 6 6 10 10 12 1 1 6 4 4 8 7 7 7 15 15 16 2 2 5 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 6 14 14 9 19 20 20 7 8 8 10 12 13 12 13 13 6 9 9 8 11 11 15 16 17 16 17 17 5 9 9 110.3332 113.8499 118.9927 127.1497 104.4097 119.9733 118.7177 121.3089 124.2572 104.697 130.9802 113.495 109.1479 109.8068 109.2804 109.4431 105.345 127.9259 125.3917 106.6816 110.3617 119.8278 129.8104 110.9009 110.701 111.135 108.244 107.4561 108.2777 123.1932 123.4648 113.342 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 18 18 6 14 4 4 14 14 3 3 19 19 20 20 3 3 3 8 8 8 3 3 7 7 6 6 6 12 12 12 13 13 13 1 1 6 6 4 4 8 1 1 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 8 8 4 4 6 6 6 6 9 9 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 6 9 9 9 7 8 7 8 8 11 2 9 2 9 10 12 13 10 12 13 1 9 1 9 15 16 17 15 16 17 15 16 17 4 11 4 11 2 5 2 -3.086 177.2938 0.027 179.0868 -177.4484 -0.1141 3.5834 -179.0823 0.0727 -179.8171 -179.9167 0.0022 0.0775 -180.0036 93.3441 -144.5108 -29.4996 -83.2395 38.9055 153.9168 -179.5275 0.1493 -2.4462 177.2306 -61.1377 178.6933 58.3269 176.7908 56.6218 -63.7445 61.9061 -58.263 -178.6293 179.5439 -0.5806 -0.1434 179.7322 -179.8598 0.2216 0.2747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,7,6,9,8,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:20OO1NN2NC3CC3C3CC3HHHHHHHHH/rB:;;s3;;s3;s6;s1s6;s4s8;s7;s2s5s9;s7;s7;s3;s10;s10;s10;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.261311 0.000000 3.563413 4.502878 0.000000 3.576664 3.515045 1.344226 0.000000 4.201866 2.269900 4.242410 3.010047 0.000000 2.501089 4.423790 1.405731 2.287150 4.620490 0.000000 3.244766 5.749145 2.553380 3.697950 6.069020 1.481920 0.000000 1.353068 3.180177 2.231334 2.286142 3.674781 1.408726 2.628347 0.000000 2.454801 2.396207 2.182850 1.373681 2.428003 2.281281 3.742811 1.434267 0.000000 3.850054 6.189482 3.415740 4.495367 6.932581 2.491334 1.528226 3.412689 4.507642 0.000000 3.097198 1.216396 3.608728 2.512211 1.395847 3.732649 5.159879 2.624934 1.485552 5.833042 0.000000 3.055467 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-0.00786 0.07017 0.00134 0.00900 0.00327 -0.05606 0.04945 -0.02910 -0.12058 0.33909 -0.92390 0.33698 -0.45868 -0.32349 -1.30838 0.82429 0.28730 -0.09078 -0.18134 0.25892 -0.87149 -0.13242 -0.30263 -0.23015 -0.02305 -0.01963 -0.00642 -0.02703 -0.11214 -0.81740 0.20137 -0.19766 0.21331 0.05599 0.22813 0.15584 -0.31582 -0.20925 0.35314 -0.28172 0.01508 0.20434 0.41858 -0.04946 0.01949 0.02485 0.01854 -0.26026 0.11526 0.19257 -0.15472 -0.05698 -0.81625 -0.00411 0.00549 -0.06939 0.12696 -0.40503 2.06529 0.16077 0.38694 -0.48987 0.59993 -0.85744 0.78635 -0.27698 1.45337 -0.07082 0.00958 0.04709 -0.03321 -0.17911 0.10640 -0.17590 -0.22841 -0.39929 -0.50754 -0.21032 -0.02266 -0.41887 0.15029 -0.04897 0.03041 0.04903 -0.06103 -0.02058 0.03506 0.00608 -0.03338 0.00155 0.00203 -0.03285 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13226 0.85946 0.95058 0.88057 1.12147 1.03119 1.32132 0.31784 0.25216 0.50238 1.13244 0.85925 0.97190 0.83998 1.29951 1.06308 1.04856 0.42218 0.26743 0.30907 1.15919 0.83108 0.83680 0.72531 0.94700 1.01053 1.13658 0.12186 0.20995 0.42055 1.15992 0.83016 0.89641 0.80639 0.85480 1.08180 0.92270 0.00370 0.21728 0.28573 1.15916 0.83127 0.83151 0.71801 0.97750 1.05119 1.11299 0.19517 0.31393 0.42168 1.17424 0.81420 0.74707 0.28173 0.92325 0.79873 0.88262 -0.11065 -0.04552 0.22991 1.17420 0.81428 0.71964 0.65001 0.87098 0.92803 0.89793 0.10004 0.24200 0.12313 1.17426 0.81402 0.76053 0.34809 0.93563 0.79065 0.87013 0.09617 0.05575 0.19963 1.17426 0.81406 0.76131 0.37674 0.91903 0.83552 0.86582 0.00669 0.04492 0.25711 1.17424 0.81435 0.72900 0.66396 0.91333 0.92368 0.88046 0.19339 0.22406 0.13702 1.17447 0.81401 0.79349 0.20457 0.90017 0.82434 0.79211 0.14222 0.08753 0.10038 0.50974 0.26956 0.50972 0.26489 0.49592 0.17836 0.51311 0.25895 0.51426 0.25790 0.51351 0.26433 0.48208 0.15712 0.49792 0.17846 0.49649 0.18198 -5.0314 2.5889 2.6300 6.2397 -50.1248 -62.2247 -68.8973 7.1863 4.9174 -1.3833 10.2908 -1.8091 -8.4817 7.1863 4.9174 -1.3833 40.6055 -6.2272 31.3449 -21.0683 23.0174 27.5438 -1.9817 -1.3075 18.0181 0.3235 -1620.0190 -424.3001 -194.9806 67.6431 63.7626 -14.1327 -9.7833 38.7735 -13.2211 -367.2664 -369.5488 -114.3884 -11.9979 25.1542 8.7650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,7,6,9,8,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:20OO1NN2NC3CC3C3CC3HHHHHHHHH/rB:;;s3;;s3;s6;s1s6;s4s8;s7;s2s5s9;s7;s7;s3;s10;s10;s10;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.083970 0.000000 3.584290 4.607700 0.000000 3.645649 3.654906 1.375276 0.000000 4.540755 2.335517 4.077278 2.728504 0.000000 2.520184 4.436710 1.391517 2.318469 4.629552 0.000000 3.255314 5.762364 2.560790 3.750221 6.132303 1.504689 0.000000 1.393123 3.109161 2.219463 2.308273 3.793320 1.411710 2.653882 0.000000 2.511099 2.433455 2.176189 1.378671 2.405992 2.281871 3.766060 1.432759 0.000000 3.874472 6.416128 3.464346 4.580717 6.864029 2.558500 1.554583 3.480623 4.569655 0.000000 3.195120 1.267962 3.600931 2.484873 1.386407 3.747909 5.202152 2.649123 1.492352 5.927967 0.000000 3.061580 5.867983 3.378440 4.421441 6.566805 2.142067 1.108933 2.881549 4.176041 2.187445 5.501115 0.000000 4.237327 6.548386 2.723046 4.054931 6.632239 2.149256 1.107285 3.476698 4.377896 2.188332 5.856056 1.762299 0.000000 4.551736 5.568088 1.018233 2.070189 4.774200 2.164356 2.886638 3.214159 3.137986 3.698742 4.494934 3.812718 2.673352 0.000000 4.501809 6.660463 3.327975 4.428190 6.786946 2.844104 2.204893 3.856815 4.668370 1.104436 6.025102 3.110445 2.551359 3.366560 0.000000 4.704550 7.423117 4.419691 5.611947 7.942304 3.507461 2.202800 4.458461 5.617088 1.105033 6.982354 2.513169 2.525244 4.531314 1.790260 0.000000 3.389174 5.962665 3.874043 4.750551 6.698920 2.826546 2.208041 3.306298 4.456565 1.104675 5.654028 2.565366 3.113232 4.325797 1.781025 1.790833 0.000000 0.990528 4.065567 3.901063 4.268897 5.481778 2.612124 2.852595 1.970007 3.314248 3.396261 4.159479 2.415616 3.870403 4.771223 4.212918 4.060899 2.907332 0.000000 4.957316 3.239344 3.667135 2.299241 1.020464 4.501164 5.988023 3.963271 2.534600 6.737674 2.092154 6.549853 6.343599 4.190171 6.539144 7.808698 6.719024 5.826904 0.000000 5.257437 2.575184 5.095105 3.744825 1.017918 5.607561 7.105300 4.677144 3.347533 7.810342 2.077132 7.492665 7.633335 5.782239 7.742464 8.891576 7.578259 6.230567 1.776817 0.000000 2.2616243 0.6852921 0.5544570 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3365 LenP2D= 11961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.63D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.795841978042 -547.583640562984 0.212201415057 -547.901316156380 -0.317675593396 -547.962349449401 -0.061033293021 -548.024752237005 -0.062402787604 -548.038519487586 -0.013767250581 -548.039822469695 -0.001302982109 -548.040020724443 -0.000198254748 -548.040033646731 -0.000012922289 -548.040034764919 -0.000001118188 -548.040073473190 -0.000038708271 -548.040073267085 0.000000206105 -548.040073636096 -0.000000369011 -548.040073654887 -0.000000018791 -548.040073664189 -0.000000009302 -548.040073665085 -0.000000000896 -548.040073665165 -0.000000000080 -548.040073665179 -0.000000000014 -548.040073665181 -0.000000000001 -548.040073665 19 5.460330604633e+02 -2.500071414961e+03 7.968147567887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97950788e+00 1.01854013e+00 1.03472875e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009006202 -0.033616285 0.005555273 0.010881065 -0.057323834 -0.042802995 -0.015675438 -0.026350366 0.007248653 0.034804481 0.012653885 -0.006556880 -0.006776095 0.003611747 -0.001473257 0.010260762 0.008036079 0.001531150 -0.005927047 0.000611429 0.010950423 0.003518555 0.032650014 -0.007423675 -0.019502917 0.005785218 0.003344155 -0.008244276 -0.003286250 -0.006353017 0.001381442 0.049699513 0.039187633 -0.000183122 0.000926358 -0.001695929 0.001552354 -0.001570009 -0.001186605 -0.001543183 0.007338249 -0.000754443 0.000693058 0.004240328 -0.002680086 -0.006151911 -0.001464515 0.001280244 0.002661499 -0.004339137 -0.001653504 0.005945502 -0.001000809 0.000549718 -0.007856040 0.009467448 0.007439910 0.009167513 -0.006069064 -0.004506768 0.057323834 0.016076358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -548.054351428905 -548.054521098630 -0.000169669725 -548.054522824153 -0.000001725523 -548.054522231050 0.000000593103 -548.054523287192 -0.000001056142 -548.054432781872 0.000090505320 -548.054432876926 -0.000000095054 -548.054432824072 0.000000052853 -548.054432891359 -0.000000067286 -548.054432892181 -0.000000000822 -548.054432892430 -0.000000000249 -548.054432892451 -0.000000000020 -548.054432892442 0.000000000009 -548.054432892 13 5.455819857244e+02 -2.491382644305e+03 7.927698886205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.797119 -18.715254 -14.084400 -14.035284 -14.000443 -9.994290 -9.969896 -9.955079 -9.938048 -9.934519 -9.909401 -0.984134 -0.967497 -0.926015 -0.812311 -0.771518 -0.738753 -0.694017 -0.606651 -0.599712 -0.564567 -0.511475 -0.487296 -0.482492 -0.464560 -0.433116 -0.417888 -0.410114 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6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13233 0.85939 0.95465 0.89440 1.11486 1.01351 1.31985 0.29977 0.27252 0.50876 1.13253 0.85918 0.97499 0.85908 1.28772 1.05305 1.03116 0.43049 0.23996 0.38316 1.15922 0.83105 0.83600 0.74269 0.93654 1.00739 1.13645 0.14086 0.19732 0.43195 1.15999 0.83006 0.90003 0.82045 0.84154 1.07025 0.92411 0.02608 0.21281 0.30215 1.15912 0.83131 0.82566 0.72764 0.98269 0.98191 1.17829 0.20893 0.19009 0.54119 1.17427 0.81421 0.74919 0.29265 0.91813 0.80201 0.87538 -0.12741 -0.04778 0.23744 1.17424 0.81428 0.71972 0.65913 0.85685 0.93156 0.89201 0.10364 0.23569 0.11993 1.17431 0.81401 0.75846 0.37445 0.93226 0.77738 0.86473 0.07224 0.04772 0.20961 1.17430 0.81401 0.76312 0.39750 0.91826 0.83214 0.85575 -0.00698 0.00443 0.25202 1.17427 0.81438 0.72749 0.67678 0.90841 0.92516 0.86400 0.19313 0.22909 0.12916 1.17453 0.81404 0.79033 0.22633 0.88825 0.85485 0.74589 0.15573 0.03275 0.16299 0.51108 0.26994 0.51126 0.26342 0.49198 0.18172 0.51017 0.26626 0.51029 0.26432 0.50994 0.26549 0.48691 0.16073 0.48492 0.17042 0.48967 0.18388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.370049 -0.251315 -0.419489 -0.087469 -0.626840 0.311913 -0.507050 -0.025174 -0.004556 -0.641870 0.154317 0.218976 0.225316 0.326291 0.223572 0.225385 0.224569 0.352357 0.344660 0.326458 0.00000 -2.26981549e+00 1.50857904e+00 2.28916724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7693 3.8344 0.5818 6.9517 -52.3737 -63.6348 -66.3755 10.5779 -2.3615 -1.0358 8.4210 -2.8402 -5.5808 10.5779 -2.3615 -1.0358 21.8902 16.3388 4.5483 -25.4916 32.6674 0.4623 2.5476 -2.6273 6.0503 -2.4345 -1677.5399 -475.0181 -143.9682 106.8930 -33.1940 18.6091 -6.9818 1.9043 -4.4691 -390.5422 -351.5586 -111.0450 -12.8034 -8.7671 -6.1541 0 -548.0544329 4.848E-9 2.034E-4 6.2607884,-2.1115912,-4.1491972,7.8644039,-1.7557355,-0.7700811 C01 [X(C6H9N3O2)] -2.2698155 1.508579 0.2289167 @ 0.000005138 0.000185916 -0.000052830 -0.000209991 0.000649140 -0.000026544 -0.000658890 -0.000020764 0.000069607 0.000319041 0.000287640 0.000279393 0.000237914 0.000094188 -0.000070404 0.000041501 0.000010950 -0.000229906 0.000136500 0.000000479 0.000073296 0.000268602 0.000085898 0.000126016 0.000055627 -0.000726497 -0.000311491 0.000101790 0.000006715 0.000049773 -0.000074521 -0.000425533 0.000143950 -0.000077574 -0.000010190 0.000016194 0.000001602 -0.000036982 0.000032186 0.000172592 -0.000030614 -0.000137145 -0.000030793 -0.000082320 0.000023507 0.000053462 0.000011921 -0.000081644 -0.000048210 0.000055142 0.000028603 -0.000221875 -0.000086995 0.000074025 0.000094622 -0.000004971 -0.000018025 -0.000166535 0.000036877 0.000011441 146.0831 AuxInfo=1/0/N:10,7,6,9,8,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:20OO1NN2NC3CC3C3CC3HHHHHHHHH/rB:;;s3;;s3;s6;s1s6;s4s8;s7;s2s5s9;s7;s7;s3;s10;s10;s10;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000292770 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:10,7,6,9,8,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:20OO1NN2NC3CC3C3CC3HHHHHHHHH/rB:;;s3;;s3;s6;s1s6;s4s8;s7;s2s5s9;s7;s7;s3;s10;s10;s10;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32120.inp" -scrdir="/scratch/" chk=000292770-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000733 0.000204 0.099989 0.037861 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.570169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.9763157841 128 300 128 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,7,6,9,8,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:20OO1NN2NC3CC3C3CC3HHHHHHHHH/rB:;;s3;;s3;s6;s1s6;s4s8;s7;s2s5s9;s7;s7;s3;s10;s10;s10;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.083970 0.000000 3.584291 4.607701 0.000000 3.645649 3.654906 1.375277 0.000000 4.540755 2.335516 4.077278 2.728504 0.000000 2.520185 4.436710 1.391517 2.318469 4.629551 0.000000 3.255314 5.762364 2.560790 3.750221 6.132303 1.504689 0.000000 1.393123 3.109161 2.219464 2.308273 3.793320 1.411711 2.653882 0.000000 2.511099 2.433456 2.176189 1.378670 2.405992 2.281871 3.766060 1.432759 0.000000 3.874472 6.416128 3.464345 4.580716 6.864029 2.558499 1.554584 3.480623 4.569655 0.000000 3.195121 1.267962 3.600932 2.484872 1.386407 3.747910 5.202152 2.649123 1.492353 5.927966 0.000000 3.061580 5.867983 3.378441 4.421442 6.566805 2.142067 1.108934 2.881549 4.176041 2.187446 5.501116 0.000000 4.237328 6.548386 2.723045 4.054931 6.632239 2.149256 1.107285 3.476698 4.377896 2.188332 5.856056 1.762299 0.000000 4.551737 5.568088 1.018233 2.070189 4.774200 2.164355 2.886638 3.214159 3.137986 3.698742 4.494934 3.812718 2.673352 0.000000 4.501809 6.660463 3.327975 4.428191 6.786946 2.844104 2.204894 3.856815 4.668370 1.104436 6.025102 3.110445 2.551359 3.366560 0.000000 4.704551 7.423117 4.419691 5.611947 7.942304 3.507462 2.202800 4.458461 5.617088 1.105034 6.982354 2.513169 2.525244 4.531314 1.790260 0.000000 3.389174 5.962664 3.874043 4.750551 6.698919 2.826546 2.208041 3.306297 4.456565 1.104675 5.654028 2.565365 3.113231 4.325797 1.781025 1.790833 0.000000 0.990528 4.065566 3.901063 4.268896 5.481778 2.612125 2.852596 1.970006 3.314248 3.396262 4.159479 2.415617 3.870404 4.771223 4.212918 4.060900 2.907332 0.000000 4.957316 3.239345 3.667135 2.299240 1.020464 4.501164 5.988023 3.963271 2.534600 6.737673 2.092154 6.549853 6.343598 4.190171 6.539143 7.808698 6.719024 5.826903 0.000000 5.257437 2.575184 5.095106 3.744824 1.017918 5.607561 7.105300 4.677144 3.347532 7.810341 2.077132 7.492665 7.633335 5.782240 7.742464 8.891576 7.578258 6.230566 1.776818 0.000000 C6H9N3O2 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 0 146.0831 AuxInfo=1/0/N:10,7,6,9,8,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:20OO1NN2NC3CC3C3CC3HHHHHHHHH/rB:;;s3;;s3;s6;s1s6;s4s8;s7;s2s5s9;s7;s7;s3;s10;s10;s10;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 2.2616238 0.6852921 0.5544570 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= 3570 NPrTT= 18403 LenC2= 3365 LenP2D= 11961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.63D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.807725246290 -547.183254031720 0.624471214570 -547.765470479856 -0.582216448136 -548.041838875239 -0.276368395382 -548.050508256157 -0.008669380918 -548.053035962119 -0.002527705963 -548.054285687052 -0.001249724932 -548.054447573742 -0.000161886690 -548.054507108705 -0.000059534964 -548.054510773511 -0.000003664806 -548.054431226749 0.000079546762 -548.054430054503 0.000001172246 -548.054431481503 -0.000001427001 -548.054431463014 0.000000018489 -548.054431493910 -0.000000030897 -548.054431495155 -0.000000001244 -548.054431495252 -0.000000000097 -548.054431495264 -0.000000000012 -548.054431495 18 5.455819992394e+02 -2.491382624866e+03 7.927698783475e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 2.08D+02 9.39D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 1.18D+02 2.06D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 5.50D-01 1.19D-01. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 2.64D-04 2.47D-03. 41 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 4.64D-08 2.33D-05. 5 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 3.20D-12 1.85D-07. 1 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 6.81D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 287 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.869 -1.166 96.386 4.996 -0.698 51.738 207.950 4.603 222.481 15.146 -2.694 77.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.600S Mon Apr 9 18:42:38 2018 -18.79712 -18.71525 -14.08440 -14.03528 -14.00044 -9.99429 -9.96989 -9.95508 -9.93805 -9.93452 -9.90940 -0.98413 -0.96750 -0.92601 -0.81231 -0.77152 -0.73875 -0.69402 -0.60665 -0.59971 -0.56457 -0.51147 -0.48730 -0.48249 -0.46456 -0.43312 -0.41789 -0.41011 -0.39366 -0.36317 -0.34255 -0.33955 -0.33269 -0.32914 -0.32309 -0.31033 -0.25697 -0.23059 -0.21060 -0.19577 -0.18635 -0.05732 -0.00836 0.01107 0.03915 0.07964 0.07995 0.09183 0.10169 0.11268 0.12750 0.13473 0.14079 0.14783 0.16005 0.17170 0.17430 0.19688 0.21730 0.23675 0.23866 0.24687 0.26725 0.27527 0.28731 0.29991 0.30852 0.31262 0.34791 0.35532 0.35971 0.37490 0.39484 0.40487 0.42197 0.43122 0.44181 0.45523 0.49341 0.49640 0.50455 0.52458 0.54606 0.55285 0.56867 0.59808 0.61081 0.64774 0.66928 0.71604 0.73621 0.77427 0.79372 0.80700 0.81145 0.82557 0.85674 0.88324 0.90179 0.97169 0.97463 0.98687 1.03231 1.04383 1.07171 1.07522 1.07683 1.10133 1.11955 1.12597 1.18017 1.28435 1.33411 1.38573 1.50167 1.70513 1.74170 22.30983 22.50831 22.56006 22.60875 22.62888 22.71651 31.41032 31.46851 31.54508 41.51278 41.57688 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 O O N N N C C C C C C H H H H H H H H H -0.370044 -0.251318 -0.419486 -0.087468 -0.626840 0.311928 -0.507070 -0.025190 -0.004545 -0.641873 0.154316 0.218977 0.225319 0.326292 0.223573 0.225386 0.224570 0.352355 0.344660 0.326458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.017689 -0.251318 -0.093194 -0.087468 0.044278 0.311928 -0.062773 -0.025190 -0.004545 0.031655 0.154316 0.00000 -2.25316341e+00 -1.53780484e+00 -1.96717359e-01 1.27868946e+02 -1.16644630e+00 9.63856389e+01 4.99591797e+00 -6.98054794e-01 5.17379342e+01 -11.2656 -5.7886 -0.0008 -0.0006 0.0002 12.4683 14.0726 61.7245 78.0030 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 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 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