Gaussian 09 GINC-KIMIK2029 CBGUSER 000074451 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.083 0 1 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:22NNNNNNCCCCHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s1s4;s2s5;s2s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16896.inp" -scrdir="/scratch/" chk=000074451.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 2 7 8 9 10 5 7 19 6 8 20 9 21 10 22 11 12 13 14 15 16 17 18 1.4663 1.4729 1.4719 1.4729 1.4722 1.4445 1.4713 1.0196 1.4457 1.4705 1.0196 1.4712 1.0196 1.4721 1.0197 1.0963 1.0994 1.0993 1.0964 1.0963 1.0995 1.0992 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 7 1 1 9 5 5 7 6 6 8 3 3 9 4 4 10 1 1 1 3 3 11 1 1 1 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 8 9 10 10 7 19 19 8 20 20 9 21 21 10 22 22 3 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 107.6626 107.5992 110.8433 107.6775 107.603 110.8593 108.1066 108.5875 109.0225 108.3819 109.3204 109.2825 108.1152 108.5753 109.0297 108.8241 109.3501 109.2575 110.7226 108.8846 112.0915 107.347 110.4265 107.1776 111.0118 112.2212 109.1525 110.2457 107.2855 106.7036 110.7213 108.8807 112.0869 107.3559 110.4329 107.1724 110.826 112.2381 109.2239 110.1907 107.3547 106.8031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 8 8 2 2 2 8 8 8 2 2 2 7 7 7 1 1 1 10 10 10 1 1 1 9 9 9 7 7 19 19 5 5 5 19 19 19 8 8 20 20 6 6 6 20 20 20 3 3 3 21 21 21 4 4 4 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 9 10 3 11 12 3 11 12 4 13 14 4 13 14 5 15 16 5 15 16 6 17 18 6 17 18 9 21 9 21 1 11 12 1 11 12 10 22 10 22 1 13 14 1 13 14 2 15 16 2 15 16 2 17 18 2 17 18 60.1646 179.7156 179.6866 -60.7624 -61.9788 -179.7752 61.8192 -179.4155 62.7881 -55.6175 62.1957 -61.677 -179.7473 179.6712 55.7985 -62.2719 -61.9748 -179.779 61.8272 -179.4338 62.7621 -55.6318 61.8575 -61.817 179.9323 179.362 55.6875 -62.5632 -60.5094 -178.6642 -178.6576 63.1877 62.3148 -178.9531 -62.4338 -179.8156 -61.0835 55.4358 58.9429 -60.3338 -60.0862 -179.3629 -61.2864 63.7061 179.5304 57.7666 -177.241 -61.4166 62.3069 -178.9611 -62.4394 -179.8292 -61.0972 55.4245 -61.2121 63.6293 179.5818 58.1224 -177.0362 -61.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 18012 LenC2= 3477 LenP2D= 12680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.08D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00688 0.01014 0.01173 0.01307 0.01501 0.02171 0.02280 0.02677 0.03090 0.03847 0.04080 0.05248 0.05489 0.05526 0.06097 0.06787 0.06943 0.06949 0.07108 0.07541 0.08347 0.08514 0.09396 0.09408 0.09815 0.09917 0.10072 0.10973 0.11537 0.12041 0.12217 0.14744 0.14847 0.15483 0.18471 0.19912 0.21169 0.22750 0.29792 0.32498 0.32742 0.33087 0.33567 0.33739 0.33761 0.33812 0.34092 0.34098 0.34196 0.34417 0.35496 0.35529 0.35790 0.36175 0.36444 0.38333 0.44263 0.44391 0.44403 0.44802 RFO step: Lambda=-4.69794653D-06. 1 2 3 0.00113308 0.00000151 0.00000000 0.00000162 0.00000105 0.00000105 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 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.89408 2.81452 2.84662 2.81453 2.84666 2.87289 2.81164 1.95987 2.74426 2.77765 1.94317 2.81163 1.95987 2.77756 1.94314 2.08757 2.11687 2.10388 2.08814 2.08757 2.11687 2.10388 2.08814 1.85524 1.83317 1.91047 1.85523 1.83312 1.91048 1.84135 1.82946 1.87607 1.97332 1.89570 1.97343 1.84137 1.82946 1.87605 1.97337 1.89571 1.97351 1.90779 1.87953 1.91985 1.88568 1.93926 1.93037 1.96531 1.92121 1.88033 1.88252 1.89849 1.91576 1.90778 1.87950 1.91986 1.88569 1.93928 1.93039 1.96529 1.92113 1.88038 1.88255 1.89854 1.91572 1.08532 3.10942 3.10944 -1.14965 -1.14061 3.09806 0.99310 -3.11196 1.12671 -0.97825 1.09986 -1.00135 -3.08987 3.08554 0.98433 -1.10418 -1.14062 3.09807 0.99311 -3.11191 1.12678 -0.97818 1.09992 -1.00126 -3.08972 3.08557 0.98438 -1.10408 -1.14752 -3.12548 -3.12549 1.17974 1.17345 -3.06911 -0.94858 3.11864 -1.12392 0.99661 0.78552 -1.41997 -1.41982 2.65787 -0.91347 1.20986 -2.99641 1.24984 -2.91003 -0.83310 1.17348 -3.06912 -0.94856 3.11867 -1.12393 0.99664 -0.91358 1.20966 -2.99660 1.24983 -2.91011 -0.83318 -0.00041 -0.00031 0.00008 -0.00031 0.00008 -0.00093 -0.00021 -0.00007 -0.00069 0.00002 0.00008 -0.00021 -0.00007 0.00003 0.00009 0.00005 0.00037 0.00021 0.00000 0.00005 0.00037 0.00021 0.00000 -0.00008 -0.00001 0.00012 -0.00008 0.00000 0.00012 0.00000 -0.00009 0.00007 0.00002 0.00004 0.00001 0.00000 -0.00008 0.00007 0.00002 0.00004 0.00001 0.00009 0.00002 -0.00001 -0.00006 -0.00001 -0.00003 0.00001 0.00003 -0.00008 -0.00008 0.00014 -0.00001 0.00009 0.00002 -0.00002 -0.00006 -0.00001 -0.00003 0.00001 0.00003 -0.00008 -0.00008 0.00013 -0.00001 -0.00007 0.00003 0.00003 0.00012 0.00001 0.00002 0.00005 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00007 -0.00009 -0.00002 0.00003 0.00001 0.00002 0.00005 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00007 -0.00009 -0.00002 0.00003 0.00007 0.00003 0.00003 -0.00002 0.00005 0.00009 0.00002 -0.00001 0.00003 -0.00005 0.00009 0.00004 0.00003 -0.00002 -0.00004 -0.00006 -0.00004 0.00004 0.00003 0.00004 0.00005 0.00010 0.00002 -0.00001 0.00003 -0.00005 -0.00004 -0.00005 -0.00003 0.00004 0.00003 0.00005 0.00007 -0.00056 0.00065 -0.00057 0.00062 -0.00001 -0.00004 0.00002 -0.00240 -0.00055 -0.00015 -0.00004 0.00002 -0.00050 -0.00015 0.00024 0.00012 0.00020 0.00002 0.00024 0.00012 0.00018 0.00004 -0.00027 -0.00008 -0.00023 -0.00027 -0.00008 -0.00025 0.00058 0.00028 -0.00043 0.00018 0.00193 0.00060 0.00059 0.00028 -0.00044 0.00022 0.00191 0.00056 0.00009 0.00012 0.00023 -0.00009 -0.00016 -0.00019 -0.00046 -0.00001 -0.00057 0.00079 0.00066 -0.00041 0.00008 0.00011 0.00024 -0.00008 -0.00016 -0.00019 -0.00047 -0.00006 -0.00056 0.00077 0.00071 -0.00038 0.00138 0.00094 0.00096 0.00052 -0.00049 -0.00050 -0.00048 -0.00015 -0.00016 -0.00014 -0.00017 -0.00086 -0.00001 -0.00063 -0.00132 -0.00047 -0.00052 -0.00053 -0.00051 -0.00017 -0.00018 -0.00016 -0.00021 -0.00082 0.00002 -0.00067 -0.00129 -0.00045 0.00178 0.00191 0.00190 0.00204 -0.00101 -0.00087 -0.00126 -0.00062 -0.00048 -0.00087 0.00178 -0.00060 -0.00063 -0.00302 -0.00099 -0.00075 -0.00043 0.00224 0.00248 0.00280 -0.00098 -0.00085 -0.00123 -0.00059 -0.00046 -0.00084 -0.00097 -0.00082 -0.00045 0.00224 0.00239 0.00276 -0.00091 -0.00058 0.00004 -0.00057 0.00007 -0.00279 -0.00045 -0.00026 -0.00125 -0.00002 0.00003 -0.00044 -0.00025 -0.00001 0.00004 -0.00006 0.00081 0.00028 -0.00004 -0.00006 0.00082 0.00029 -0.00006 0.00009 0.00082 0.00119 0.00010 0.00086 0.00121 -0.00016 -0.00066 0.00065 0.00016 0.00067 0.00033 -0.00018 -0.00065 0.00068 0.00009 0.00068 0.00032 0.00068 0.00063 -0.00009 -0.00064 0.00023 -0.00080 -0.00007 -0.00025 0.00027 -0.00092 0.00105 -0.00006 0.00073 0.00066 -0.00010 -0.00066 0.00020 -0.00081 -0.00004 -0.00013 0.00024 -0.00093 0.00092 -0.00004 -0.00181 0.00000 -0.00004 0.00177 0.00089 0.00093 0.00156 -0.00067 -0.00063 0.00001 -0.00137 0.00002 0.00007 -0.00031 0.00108 0.00113 0.00095 0.00097 0.00161 -0.00066 -0.00064 0.00000 -0.00139 -0.00008 -0.00010 -0.00030 0.00101 0.00099 -0.00024 -0.00065 -0.00062 -0.00103 0.00037 0.00113 -0.00013 -0.00018 0.00058 -0.00068 0.00122 0.00021 0.00014 -0.00087 -0.00019 -0.00119 -0.00119 0.00111 0.00011 0.00011 0.00029 0.00110 -0.00020 -0.00024 0.00057 -0.00073 -0.00012 -0.00096 -0.00102 0.00112 0.00029 0.00023 -0.00084 -0.00114 0.00070 -0.00114 0.00069 -0.00280 -0.00049 -0.00024 -0.00365 -0.00057 -0.00012 -0.00048 -0.00023 -0.00051 -0.00010 0.00018 0.00093 0.00048 -0.00002 0.00018 0.00094 0.00048 -0.00002 -0.00018 0.00074 0.00097 -0.00017 0.00077 0.00097 0.00042 -0.00038 0.00022 0.00034 0.00260 0.00093 0.00040 -0.00037 0.00024 0.00031 0.00260 0.00087 0.00077 0.00075 0.00014 -0.00072 0.00007 -0.00099 -0.00052 -0.00027 -0.00030 -0.00013 0.00170 -0.00046 0.00080 0.00077 0.00013 -0.00073 0.00005 -0.00100 -0.00051 -0.00020 -0.00032 -0.00016 0.00163 -0.00042 -0.00043 0.00094 0.00092 0.00229 0.00039 0.00042 0.00108 -0.00082 -0.00079 -0.00013 -0.00154 -0.00084 0.00006 -0.00094 -0.00024 0.00066 0.00043 0.00044 0.00110 -0.00083 -0.00082 -0.00016 -0.00159 -0.00091 -0.00008 -0.00097 -0.00028 0.00054 0.00154 0.00126 0.00128 0.00101 -0.00065 0.00026 -0.00139 -0.00080 0.00010 -0.00154 0.00300 -0.00039 -0.00049 -0.00389 -0.00118 -0.00194 -0.00162 0.00335 0.00259 0.00291 -0.00070 0.00025 -0.00144 -0.00084 0.00011 -0.00157 -0.00109 -0.00178 -0.00147 0.00336 0.00268 0.00299 2.89324 2.81338 2.84732 2.81339 2.84735 2.87009 2.81115 1.95964 2.74061 2.77708 1.94305 2.81115 1.95964 2.77705 1.94304 2.08775 2.11780 2.10436 2.08812 2.08775 2.11780 2.10436 2.08811 1.85506 1.83391 1.91144 1.85506 1.83389 1.91145 1.84177 1.82908 1.87629 1.97366 1.89830 1.97436 1.84177 1.82909 1.87629 1.97367 1.89831 1.97439 1.90857 1.88027 1.92000 1.88496 1.93933 1.92939 1.96479 1.92094 1.88004 1.88239 1.90019 1.91529 1.90858 1.88027 1.91999 1.88496 1.93932 1.92939 1.96479 1.92094 1.88006 1.88239 1.90018 1.91530 1.08489 3.11036 3.11036 -1.14736 -1.14022 3.09848 0.99418 -3.11278 1.12592 -0.97838 1.09832 -1.00219 -3.08981 3.08460 0.98409 -1.10353 -1.14019 3.09850 0.99421 -3.11273 1.12596 -0.97833 1.09833 -1.00217 -3.08980 3.08460 0.98410 -1.10354 -1.14598 -3.12421 -3.12420 1.18074 1.17280 -3.06886 -0.94998 3.11784 -1.12382 0.99507 0.78852 -1.42036 -1.42031 2.65399 -0.91465 1.20792 -2.99802 1.25318 -2.90744 -0.83019 1.17278 -3.06887 -0.94999 3.11784 -1.12382 0.99506 -0.91467 1.20788 -2.99806 1.25320 -2.90743 -0.83019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000931 0.000141 0.003935 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.444004e-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 R21 R22 R23 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 2 7 8 9 10 5 7 19 6 8 20 9 21 10 22 11 12 13 14 15 16 17 18 1.5315 1.4894 1.5064 1.4894 1.5064 1.5203 1.4879 1.0371 1.4522 1.4699 1.0283 1.4879 1.0371 1.4698 1.0283 1.1047 1.1202 1.1133 1.105 1.1047 1.1202 1.1133 1.105 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 7 1 1 9 5 5 7 6 6 8 3 3 9 4 4 10 1 1 1 3 3 11 1 1 1 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 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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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 8 8 2 2 2 8 8 8 2 2 2 7 7 7 1 1 1 10 10 10 1 1 1 9 9 9 7 7 19 19 5 5 5 19 19 19 8 8 20 20 6 6 6 20 20 20 3 3 3 21 21 21 4 4 4 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 9 10 9 10 3 11 12 3 11 12 4 13 14 4 13 14 5 15 16 5 15 16 6 17 18 6 17 18 9 21 9 21 1 11 12 1 11 12 10 22 10 22 1 13 14 1 13 14 2 15 16 2 15 16 2 17 18 2 17 62.1841 178.1565 178.1577 -65.87 -65.3522 177.5059 56.9005 -178.3022 64.5559 -56.0494 63.0172 -57.3733 -177.0363 176.7884 56.3979 -63.2651 -65.3528 177.5061 56.9009 -178.2991 64.5599 -56.0453 63.0209 -57.3682 -177.0278 176.7899 56.4007 -63.2589 -65.7478 -179.0766 -179.0773 67.594 67.2336 -175.8473 -54.3499 178.6851 -64.3958 57.1016 45.007 -81.3583 -81.3498 152.2849 -52.3378 69.3196 -171.6814 71.6103 -166.7322 -47.7332 67.2354 -175.8477 -54.3484 178.6868 -64.3963 57.103 -52.3444 69.3082 -171.6924 71.6103 -166.7371 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 0 132.083 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:22NNNNNNCCCCHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s1s4;s2s5;s2s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.466346 0.000000 2.422414 2.825867 0.000000 2.425058 2.830864 4.847422 0.000000 2.825966 2.422238 1.444504 5.059405 0.000000 2.825171 2.423975 5.055735 1.445657 4.846125 0.000000 1.472946 2.372843 1.471334 3.731641 2.360608 4.165991 0.000000 1.471864 2.371009 3.729378 1.470509 4.160483 2.364972 2.424612 0.000000 2.373037 1.472908 2.360612 4.171326 1.471181 3.731718 2.747993 3.665869 0.000000 2.371356 1.472223 4.160964 2.372852 3.729685 1.472119 3.666129 2.750982 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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 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 -14.01918 -14.01908 -14.01029 -14.01025 -14.00697 -14.00654 -9.94789 -9.94782 -9.94407 -9.94390 -0.95150 -0.90955 -0.86531 -0.80504 -0.74826 -0.68481 -0.64357 -0.60535 -0.57673 -0.51468 -0.50232 -0.46465 -0.44890 -0.44046 -0.43006 -0.42200 -0.41162 -0.39326 -0.38270 -0.37094 -0.34840 -0.33867 -0.32301 -0.27096 -0.23899 -0.21638 -0.16559 -0.15214 -0.13775 0.05473 0.05761 0.07205 0.07884 0.09514 0.10496 0.10618 0.10887 0.12425 0.13458 0.14196 0.14577 0.15848 0.17993 0.18422 0.18589 0.19276 0.20541 0.21306 0.21594 0.22238 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3.760643 1.469821 3.713964 2.802102 2.445928 0.000000 2.106764 3.382869 2.110012 4.066755 3.364510 4.850110 1.104694 2.693536 3.792937 4.509837 0.000000 2.148095 2.622841 2.160824 4.026947 2.594764 4.408902 1.120197 2.663296 3.157947 4.012852 1.829227 0.000000 2.158720 2.614980 4.044257 2.098527 4.281216 2.752014 2.669712 1.113323 3.979928 3.202527 3.045399 2.397123 0.000000 2.122323 3.379803 4.057679 2.104061 4.820681 3.373324 2.687346 1.104997 4.524572 3.795643 2.460449 3.026438 1.814532 0.000000 3.382850 2.106747 3.364523 4.850142 2.110016 4.066716 3.792933 4.509848 1.104694 2.693573 4.840344 3.962774 4.637954 5.427484 0.000000 2.622834 2.148101 2.594789 4.408935 2.160838 4.026906 3.157946 4.012840 1.120197 2.663290 3.962781 3.830201 4.543283 4.685522 1.829234 0.000000 2.614826 2.158684 4.281120 2.751941 4.044203 2.098508 3.979785 3.202396 2.669699 1.113325 4.637799 4.543177 3.889749 3.997601 3.045453 2.397074 0.000000 3.379793 2.122371 4.820712 3.373346 4.057720 2.104053 4.524608 3.795711 2.687359 1.104994 5.427511 4.685618 3.997860 4.837743 2.460478 3.026356 1.814510 0.000000 3.314758 3.766290 1.037121 5.753194 2.047788 6.032395 2.053505 4.491966 3.271370 5.163255 2.402208 2.408519 4.631371 4.670799 4.119953 3.546821 5.310379 5.749453 0.000000 2.830208 3.434718 5.196978 1.028282 5.553149 2.029682 4.180361 2.098184 4.613906 2.816758 4.327592 4.658218 2.978643 2.371527 5.277377 4.524445 2.716998 3.795100 6.090570 0.000000 3.766271 3.314743 2.047785 6.032424 1.037120 5.753141 3.271359 5.163236 2.053491 4.491978 4.119943 3.546794 5.310473 5.749406 2.402203 2.408530 4.631331 4.670813 2.334537 6.388499 0.000000 3.434717 2.830218 5.553178 2.029678 5.196984 1.028268 4.613922 2.816827 4.180379 2.098185 5.277400 4.524481 2.717152 3.795175 4.327594 4.658215 2.978657 2.371616 6.388529 2.833218 6.090570 0.000000 2.7084359 1.0649782 0.8101690 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 18012 LenC2= 3473 LenP2D= 12606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -487.243096075756 -487.276396206982 -0.033300131225 -487.331461959155 -0.055065752173 -487.333236336374 -0.001774377219 -487.334787253229 -0.001550916855 -487.334810691689 -0.000023438460 -487.334814816081 -0.000004124392 -487.334544885876 0.000269930205 -487.334545276436 -0.000000390561 -487.334545251233 0.000000025204 -487.334545304131 -0.000000052898 -487.334545304681 -0.000000000550 -487.334545304836 -0.000000000155 -487.334545304842 -0.000000000006 -487.334545305 14 4.857400673711e+02 -2.349851489760e+03 7.704618430501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31107027. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17183684e+00 1.65659946e-04 -2.76821809e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009685007 -0.016577459 -0.012785441 0.009932764 0.016954258 0.012750335 -0.004955869 -0.017439389 -0.024985099 -0.002018266 -0.015124259 0.023578322 -0.004741101 0.017438295 0.025001216 -0.002913395 0.016946681 -0.023285444 0.007362185 -0.007649973 -0.005573191 -0.006360238 -0.014378404 -0.011516366 0.007321320 0.007625581 0.005456624 -0.007027349 0.012243004 0.011545697 -0.002056182 -0.004214830 -0.005096162 -0.004476056 0.004106603 0.015799138 -0.003285610 0.004607488 0.009701462 0.004516174 -0.005740802 -0.004198159 -0.002032385 0.004232717 0.005106171 -0.004478121 -0.004092785 -0.015742863 -0.003199992 -0.004473616 -0.009777873 0.004343169 0.005593057 0.004236829 0.008052237 -0.003904347 0.004293792 -0.005841325 0.003019940 -0.008969414 0.008043751 0.003894145 -0.004278907 -0.005870719 -0.003065905 0.008739333 0.025001216 0.010378173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -487.348904533071 -487.348981887064 -0.000077353993 -487.348978529903 0.000003357161 -487.348988579913 -0.000010050011 -487.348988652480 -0.000000072566 -487.348988689586 -0.000000037106 -487.348988689784 -0.000000000198 -487.348988689853 -0.000000000069 -487.348988689868 -0.000000000015 -487.348988690 9 4.851274706529e+02 -2.331713183146e+03 7.619552497558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106023. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -14.017264 -14.017256 -14.015390 -14.015378 -14.009978 -14.009954 -9.948593 -9.948584 -9.946841 -9.946830 -0.927037 -0.891428 -0.844417 -0.796205 -0.744420 -0.681466 -0.632657 -0.590606 -0.564809 -0.507963 -0.487075 -0.461966 -0.434779 -0.434612 -0.419917 -0.413588 -0.402845 -0.384794 -0.384181 -0.368138 -0.340436 -0.333440 -0.307135 -0.266656 -0.231305 -0.200622 -0.183065 -0.156797 -0.153666 0.040269 0.055053 0.064328 0.070110 0.077294 0.097688 0.102724 0.106131 0.116785 0.120597 0.131763 0.141994 0.156770 0.170835 0.172767 0.183878 0.185369 0.200215 0.209016 0.213033 0.219763 0.228563 0.257190 0.281514 0.288314 0.311229 0.316503 0.324899 0.332790 0.373666 0.385774 0.397581 0.414942 0.416053 0.428539 0.464098 0.499190 0.516534 0.533312 0.548622 0.561321 0.577058 0.627285 0.647613 0.676040 0.697121 0.720254 0.723000 0.765425 0.783637 0.815299 0.835623 0.854973 0.886812 0.908919 0.939455 0.948358 0.962320 0.968019 0.982963 1.015567 1.046669 1.064312 1.072593 1.153320 1.172943 1.201905 1.243022 1.258684 1.331128 1.512656 1.521160 1.523982 1.582524 1.591853 22.487343 22.551015 22.583548 22.597676 31.452069 31.470609 31.490930 31.495394 31.531223 31.541174 22.048721 22.048269 22.049401 22.049055 22.049959 22.048994 15.957482 15.958424 15.957270 15.958502 1.716614 1.834035 2.006441 1.774219 1.850805 2.007543 1.636283 1.524159 1.629131 1.610662 1.272516 1.322242 1.469552 1.310922 1.151899 1.440442 1.360952 1.372170 1.611049 1.268035 1.660577 1.334700 1.555776 1.718203 1.640847 1.772018 1.970066 1.847230 1.768572 2.182056 1.318802 2.143368 1.330830 1.802625 1.255590 1.456043 1.411514 1.774712 1.713363 1.456701 1.661176 1.543488 1.905450 1.530188 1.577076 1.620329 1.451122 1.721562 1.614696 2.005961 2.094602 2.288778 1.591736 2.061357 1.443100 1.617624 1.485761 2.159621 1.289694 2.330987 2.178945 2.650027 1.693775 1.968986 2.174815 2.135851 2.162933 1.996005 1.882041 2.000456 2.043644 2.274178 2.150801 2.100674 2.232734 2.244987 2.340706 2.276501 2.484500 2.711754 2.598743 2.646187 2.924890 3.003763 2.997920 2.763663 2.796336 3.028143 2.803108 2.727357 2.531400 2.582441 2.807295 2.533427 2.699323 2.822020 2.817892 3.214179 4.061744 3.883999 3.625625 3.687148 3.955203 4.162714 57.389981 57.391825 57.403695 57.397736 80.088418 80.059396 80.055785 80.084021 80.059899 80.081754 4.851274706529D+02 PT529.300S Tue Jun 6 16:24:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N N N C C C C H H H H H H H H H H H H -0.049002 -0.048949 -0.306651 -0.253767 -0.306601 -0.256062 -0.363304 -0.455691 -0.363332 -0.454719 0.227036 0.201286 0.218898 0.233162 0.226974 0.201182 0.218715 0.233516 0.274393 0.274165 0.274349 0.274401 0.00000 -14.00995 -9.94859 -9.94858 -9.94684 -9.94683 -0.92704 -0.89143 -0.84442 -0.79620 -0.74442 -0.68147 -0.63266 -0.59061 -0.56481 -0.50796 -0.48707 -0.46197 -0.43478 -0.43461 -0.41992 -0.41359 -0.40285 -0.38479 -0.38418 -0.36814 -0.34044 -0.33344 -0.30713 -0.26666 -0.23131 -0.20062 -0.18307 -0.15680 -0.15367 0.04027 0.05505 0.06433 0.07011 0.07729 0.09769 0.10272 0.10613 0.11679 0.12060 0.13176 0.14199 0.15677 0.17083 0.17277 0.18388 0.18537 0.20022 0.20902 0.21303 0.21976 0.22856 0.25719 0.28151 0.28831 0.31123 0.31650 0.32490 0.33279 0.37367 0.38577 0.39758 0.41494 0.41605 0.42854 0.46410 0.49919 0.51653 0.53331 0.54862 0.56132 0.57706 0.62729 0.64761 0.67604 0.69712 0.72025 0.72300 0.76543 0.78364 0.81530 0.83562 0.85497 0.88681 0.90892 0.93946 0.94836 0.96232 0.96802 0.98296 1.01557 1.04667 1.06431 1.07259 1.15332 1.17294 1.20190 1.24302 1.25868 1.33113 1.51266 1.52116 1.52398 1.58252 1.59185 22.48734 22.55102 22.58355 22.59768 31.45207 31.47061 31.49093 31.49539 31.53122 31.54117 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 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-0.34420 -0.07885 0.17362 -0.08073 0.51616 -0.19118 -0.22651 -0.14886 0.00724 -0.30505 -0.46915 0.41882 0.37321 -0.28462 -0.48491 0.29230 -0.40350 0.81989 -1.14704 -0.41945 -0.38077 0.57488 0.44316 0.52200 0.33358 -0.98626 -0.33506 -0.43381 -0.99016 -1.31932 -0.28275 0.47121 -0.08228 -0.51394 -0.05022 -0.38497 -0.12375 0.00640 0.06425 -0.04287 -0.09086 0.07778 0.41032 0.21760 -0.13316 0.14979 -0.03434 -0.02175 0.00335 -0.01895 -0.04718 -0.01252 0.02074 -0.00040 -0.03367 -0.01002 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15979 0.83032 0.86646 0.81654 0.91195 0.82148 1.15901 0.04633 0.08109 0.37018 1.15979 0.83032 0.86647 0.81656 0.91194 0.82148 1.15900 0.04631 0.08109 0.37019 1.15973 0.83050 0.86933 0.83160 0.92742 0.82553 1.17221 0.13458 0.10743 0.44646 1.15945 0.83088 0.84910 0.73971 1.08866 0.86966 1.04506 0.31834 0.15756 0.22583 1.15973 0.83050 0.86933 0.83160 0.92745 0.82550 1.17221 0.13464 0.10738 0.44644 1.15945 0.83089 0.84909 0.73966 1.08848 0.86993 1.04502 0.31802 0.15794 0.22578 1.17436 0.81418 0.74123 0.63735 0.77737 0.89007 0.93725 0.02490 0.14472 0.21613 1.17438 0.81416 0.74128 0.62171 0.77212 0.89092 0.93944 0.05491 0.14693 0.24671 1.17436 0.81418 0.74123 0.63736 0.77737 0.89007 0.93725 0.02493 0.14468 0.21614 1.17438 0.81416 0.74128 0.62171 0.77214 0.89093 0.93943 0.05491 0.14695 0.24668 0.51407 0.26264 0.50639 0.29161 0.51048 0.27588 0.51412 0.26340 0.51407 0.26264 0.50639 0.29161 0.51048 0.27588 0.51412 0.26339 0.50677 0.22355 0.50268 0.21610 0.50677 0.22355 0.50268 0.21609 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 N N N N N N C C C C H H H H H H H H H H H H -0.063155 -0.063155 -0.304785 -0.284248 -0.304780 -0.284262 -0.357566 -0.402571 -0.357571 -0.402565 0.223291 0.202007 0.213645 0.222488 0.223293 0.202003 0.213641 0.222493 0.269675 0.281220 0.269674 0.281229 0.00000 8.20866261e-01 -4.95937736e-04 -1.38791880e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0864 -0.0013 -0.0004 2.0864 -62.1848 -51.8166 -64.5392 0.0063 -0.0003 -1.1353 -2.6713 7.6969 -5.0257 0.0063 -0.0003 -1.1353 59.2058 -0.0363 -0.0413 10.6235 -0.0322 -0.0414 -20.8674 0.0079 0.0005 -12.0475 -1193.7670 -483.8826 -125.6294 0.2391 0.0893 0.2157 18.1061 0.0424 -2.1924 -273.4865 -224.1753 -109.7759 9.0304 0.0184 0.0616 0 -487.3489887 6.9E-9 2.866E-4 -1.9860433,5.7224938,-3.7364505,0.0046529,-0.0002409,-0.8440492 C01 [X(C4H12N6)] 0.8208663 -0.0004959 -0.0001388 @ 0.000316145 0.000051552 0.000320579 0.000310943 -0.000051221 -0.000321599 -0.000083824 0.000605470 0.000446382 0.000085406 0.000906480 0.000097715 -0.000079511 -0.000604963 -0.000447789 0.000062414 -0.000909807 -0.000104684 -0.000128042 0.000568988 -0.000604673 -0.000253711 -0.000063942 -0.000289604 -0.000135499 -0.000570880 0.000608969 -0.000230445 0.000064205 0.000282058 0.000072061 -0.000064605 0.000019012 -0.000016238 -0.000076251 0.000369415 -0.000030120 0.000015360 0.000208269 0.000120884 -0.000020512 0.000048586 0.000074468 0.000064716 -0.000020202 -0.000014927 0.000075706 -0.000369061 -0.000034863 -0.000013775 -0.000208631 0.000120900 0.000019791 -0.000042304 -0.000030632 0.000100321 0.000002161 -0.000049001 -0.000078711 -0.000063641 -0.000028346 -0.000100200 -0.000001495 -0.000048064 0.000082278 0.000070535 132.083 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:22NNNNNNCCCCHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s1s4;s2s5;s2s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074451 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C4H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.083 0 1 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:22NNNNNNCCCCHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s1s4;s2s5;s2s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19013.inp" -scrdir="/scratch/" chk=000074451-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 000074451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 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| 0.000903 0.000285 0.002796 0.001591 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.280412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.2814783931 124 288 124 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 132.083 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:22NNNNNNCCCCHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s1s4;s2s5;s2s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531482 0.000000 2.428456 2.867812 0.000000 2.476238 2.881230 4.902518 0.000000 2.867788 2.428444 1.520267 5.115716 0.000000 2.881181 2.476199 5.115688 1.452201 4.902465 0.000000 1.489378 2.417413 1.487854 3.769729 2.394577 4.246824 0.000000 1.506369 2.410668 3.760628 1.469872 4.192168 2.437583 2.445900 0.000000 2.417405 1.489384 2.394591 4.246871 1.487851 3.769698 2.790067 3.713975 0.000000 2.410635 1.506390 4.192186 2.437574 3.760643 1.469821 3.713964 2.802101 2.445929 0.000000 2.106764 3.382869 2.110012 4.066755 3.364509 4.850110 1.104695 2.693536 3.792938 4.509837 0.000000 2.148096 2.622841 2.160825 4.026948 2.594764 4.408902 1.120197 2.663296 3.157947 4.012852 1.829227 0.000000 2.158720 2.614980 4.044257 2.098527 4.281216 2.752014 2.669712 1.113323 3.979928 3.202527 3.045399 2.397124 0.000000 2.122324 3.379803 4.057679 2.104061 4.820680 3.373324 2.687346 1.104997 4.524573 3.795643 2.460449 3.026438 1.814532 0.000000 3.382850 2.106747 3.364523 4.850142 2.110016 4.066716 3.792932 4.509848 1.104694 2.693573 4.840345 3.962775 4.637954 5.427484 0.000000 2.622834 2.148101 2.594789 4.408935 2.160837 4.026906 3.157945 4.012839 1.120197 2.663290 3.962781 3.830201 4.543283 4.685522 1.829234 0.000000 2.614827 2.158684 4.281120 2.751941 4.044203 2.098508 3.979785 3.202396 2.669700 1.113325 4.637799 4.543178 3.889749 3.997601 3.045453 2.397074 0.000000 3.379793 2.122371 4.820712 3.373346 4.057720 2.104054 4.524608 3.795711 2.687359 1.104994 5.427510 4.685618 3.997860 4.837743 2.460477 3.026355 1.814510 0.000000 3.314758 3.766290 1.037121 5.753194 2.047787 6.032394 2.053505 4.491966 3.271370 5.163255 2.402209 2.408518 4.631371 4.670799 4.119953 3.546820 5.310379 5.749453 0.000000 2.830209 3.434719 5.196978 1.028282 5.553149 2.029683 4.180362 2.098185 4.613907 2.816759 4.327592 4.658219 2.978644 2.371527 5.277377 4.524445 2.716999 3.795101 6.090570 0.000000 3.766271 3.314743 2.047786 6.032425 1.037120 5.753141 3.271359 5.163236 2.053491 4.491979 4.119943 3.546794 5.310473 5.749407 2.402203 2.408530 4.631332 4.670813 2.334537 6.388500 0.000000 3.434717 2.830218 5.553178 2.029678 5.196983 1.028267 4.613921 2.816827 4.180379 2.098185 5.277399 4.524481 2.717152 3.795174 4.327593 4.658215 2.978656 2.371616 6.388529 2.833218 6.090570 0.000000 C4H12N6 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 0 132.083 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:22NNNNNNCCCCHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s1s4;s2s5;s2s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7084361 1.0649782 0.8101690 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= 18012 LenC2= 3473 LenP2D= 12606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -487.266753607597 -487.296520021605 -0.029766414008 -487.346260103585 -0.049740081980 -487.347707849236 -0.001447745651 -487.349239269360 -0.001531420123 -487.349260267985 -0.000020998625 -487.349265003775 -0.000004735790 -487.348987426733 0.000277577042 -487.348987841212 -0.000000414479 -487.348987832839 0.000000008374 -487.348987859669 -0.000000026831 -487.348987860031 -0.000000000362 -487.348987860120 -0.000000000089 -487.348987860123 -0.000000000003 -487.348987860 14 4.851274664249e+02 -2.331713181587e+03 7.619552489085e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31106479. IVT= 66666 IEndB= 66666 NGot= 4160749568 MDV= 4130647778 LenX= 4130647778 LenY= 4130631961 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31106092. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 9.71D+01 2.70D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 8.23D+00 5.38D-01. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 2.45D-02 2.17D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 5.34D-06 3.10D-04. 37 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 6.01D-10 3.79D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 4.89D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 304 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.096 0.000 93.509 0.000 -0.630 63.707 144.502 0.000 156.788 0.000 3.798 111.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT459.700S Tue Jun 6 16:25:56 2017 -14.01726 -14.01726 -14.01539 -14.01538 -14.00998 -14.00995 -9.94859 -9.94858 -9.94684 -9.94683 -0.92704 -0.89143 -0.84442 -0.79620 -0.74442 -0.68147 -0.63266 -0.59061 -0.56481 -0.50796 -0.48707 -0.46197 -0.43478 -0.43461 -0.41992 -0.41359 -0.40285 -0.38479 -0.38418 -0.36814 -0.34044 -0.33344 -0.30713 -0.26666 -0.23131 -0.20062 -0.18307 -0.15680 -0.15367 0.04027 0.05505 0.06433 0.07011 0.07729 0.09769 0.10272 0.10613 0.11678 0.12060 0.13176 0.14199 0.15677 0.17083 0.17277 0.18388 0.18537 0.20022 0.20902 0.21303 0.21976 0.22856 0.25719 0.28151 0.28831 0.31122 0.31650 0.32490 0.33279 0.37367 0.38577 0.39758 0.41494 0.41605 0.42854 0.46410 0.49919 0.51654 0.53331 0.54862 0.56132 0.57706 0.62729 0.64761 0.67604 0.69712 0.72025 0.72300 0.76543 0.78364 0.81530 0.83562 0.85497 0.88681 0.90892 0.93946 0.94836 0.96232 0.96802 0.98296 1.01557 1.04667 1.06431 1.07259 1.15332 1.17294 1.20191 1.24302 1.25868 1.33113 1.51266 1.52116 1.52398 1.58252 1.59185 22.48734 22.55102 22.58355 22.59768 31.45207 31.47061 31.49093 31.49539 31.53122 31.54117 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 N N N N N N C C C C H H H H H H H H H H H H -0.063152 -0.063150 -0.304781 -0.284249 -0.304778 -0.284261 -0.357573 -0.402577 -0.357580 -0.402573 0.223293 0.202007 0.213648 0.222490 0.223295 0.202005 0.213644 0.222495 0.269675 0.281220 0.269674 0.281229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N N C C C C -0.063152 -0.063150 -0.035106 -0.003029 -0.035105 -0.003032 0.067727 0.033561 0.067719 0.033567 0.00000 8.20867366e-01 -2.23181285e-05 4.73639845e-05 9.80961108e+01 1.19518678e-04 9.35087961e+01 -2.63472211e-05 -6.30047735e-01 6.37070422e+01 -24.6615 -2.7332 -0.0005 -0.0001 0.0002 16.2918 132.9163 142.9090 268.3428 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 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