Gaussian 09 GINC-KIMIK2064 CBGUSER 000125088 EM64L-G09RevD.01 30-Jun-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 206.13659999999993 1 1 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,8,9,16,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.2,16.1/rA:24OO1NN2N1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;;s6;s6;s3s7;s6;s7;s9;s8;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18066.inp" -scrdir="/scratch/" chk=000125088.chk nprocshared=4 mem=3GB #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 000125088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 24 16 4 9 23 5 7 8 10 9 11 13 16 12 14 17 15 18 14 19 15 20 21 22 1.359 0.981 1.2319 1.4324 1.4166 1.0102 1.0874 1.4153 1.4044 1.4044 1.4045 1.4044 1.3952 1.4604 1.3951 1.3952 1.0874 1.3951 1.0851 1.3917 1.086 1.3917 1.0872 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 9 7 7 8 6 6 9 6 6 13 3 3 7 6 6 14 7 7 15 9 9 14 8 8 15 10 10 12 11 11 13 1 1 2 1 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 9 23 23 8 10 10 9 11 11 13 16 16 7 12 12 14 17 17 15 18 18 14 19 19 15 20 20 12 21 21 13 22 22 2 8 8 111.8712 122.0728 118.9879 118.9393 119.2693 119.275 121.4557 119.2763 119.2789 121.4448 120.6867 122.4439 116.8693 121.5687 117.7598 120.6715 120.6825 121.6151 117.7025 120.6747 123.0055 116.3198 120.0555 122.2138 117.7307 120.0382 120.7701 119.1916 120.0392 119.9356 120.0252 120.0522 119.9791 119.9687 122.5585 112.2493 125.1922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 3 3 4 4 5 5 19 19 -1 -2 181.1108 estimate D2E/DX2|estimate D2E/DX2 179.9914 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 24 24 4 4 23 23 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 16 16 6 6 13 13 3 3 7 7 6 6 17 17 7 7 18 18 9 9 19 19 8 8 20 20 1 1 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 8 7 12 7 12 9 11 9 11 13 16 13 16 14 17 14 17 3 12 3 12 15 18 15 18 15 20 15 20 1 2 1 2 14 19 14 19 12 21 12 21 13 22 13 22 10 21 10 21 11 22 11 22 0.0322 -179.9161 179.939 -0.0315 0.0209 -179.9497 -179.9765 -0.0128 0.0176 179.9813 0.0041 179.9688 -179.9899 -0.0252 -0.0166 -179.9874 179.9774 0.0066 -179.9879 -0.0182 0.0492 -179.9811 0.0116 -179.9801 179.9745 -0.0172 0.0062 179.9788 -179.9604 0.0122 89.9802 -89.9665 -90.0538 89.9995 179.9884 -0.0224 0.0176 -179.9933 0.0159 -179.9935 179.9878 -0.0216 -0.0014 179.9988 179.9909 -0.009 -0.0162 179.9932 179.9941 0.0035 -0.0076 179.9923 -179.9807 0.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5750 LenP2D= 19830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.23D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 78 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00362 0.00421 0.00582 0.00913 0.01069 0.01174 0.01645 0.01762 0.01925 0.01973 0.02030 0.02110 0.02131 0.02164 0.02181 0.02190 0.02229 0.02257 0.02298 0.02540 0.02633 0.05386 0.06477 0.12515 0.13846 0.15309 0.15757 0.15994 0.16072 0.16113 0.16511 0.21671 0.22174 0.22681 0.23005 0.24072 0.24596 0.25089 0.27413 0.28683 0.34957 0.35016 0.35222 0.35266 0.35319 0.35603 0.36294 0.38069 0.39286 0.40506 0.42491 0.43489 0.44490 0.45138 0.45563 0.45873 0.46041 0.47482 0.48317 0.51301 0.52951 0.56132 0.69442 0.80673 1.39165 RFO step: Lambda=-5.78884337D-08. 1 2 0.00085888 0.00000074 0.00000274 0.00000267 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.61630 1.88162 2.36968 5.97919 2.50504 1.97757 2.15843 2.73810 2.74629 2.69913 2.81897 2.66196 2.66015 2.84999 2.78433 2.70830 2.07326 2.67061 2.06667 2.62057 2.07221 2.68299 2.06391 2.06684 2.06830 1.93522 1.95826 0.03293 1.99110 2.07696 2.06484 2.14139 2.08395 2.10217 2.09707 2.07863 2.13092 2.07363 2.06080 2.15194 2.07045 2.14352 2.05715 2.08251 2.08887 2.07346 2.12086 2.10206 2.06444 2.11668 2.10912 2.07545 2.09861 2.10155 2.07304 2.10859 2.11061 2.08954 2.08303 2.14049 1.94064 2.20206 3.37229 3.13858 0.00000 3.14135 -3.13766 0.00262 -3.14030 -0.00002 -3.14116 -0.00006 0.00106 -3.14104 0.00027 -3.14147 3.14122 -0.00052 -0.00036 -3.14135 -3.14131 0.00089 3.13872 -0.00162 -0.00237 3.14047 -0.00032 3.14130 3.14076 -0.00080 -0.00009 -3.14138 -3.14154 0.00035 3.13808 -0.00377 -0.00366 3.13768 -3.13875 0.00198 0.00152 -3.14093 0.00024 -3.14102 3.14122 -0.00004 0.00051 -3.14140 -3.14112 0.00016 -0.00083 3.14043 -3.14154 -0.00028 -0.00030 -3.14158 3.14098 -0.00029 0.00007 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00014 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00020 0.00002 -0.00006 0.00076 0.00005 0.00005 -0.00008 0.00007 -0.00012 0.00002 0.00000 -0.00004 0.00009 0.00007 -0.00007 -0.00004 0.00001 0.00007 0.00002 0.00004 0.00000 -0.00009 0.00000 0.00001 0.00001 -0.00013 0.00004 -0.00019 -0.00022 0.00002 -0.00002 0.00001 0.00002 -0.00007 0.00005 0.00006 -0.00006 0.00001 -0.00009 0.00009 -0.00001 -0.00003 0.00006 -0.00003 0.00005 0.00007 -0.00011 -0.00001 0.00009 -0.00008 -0.00006 -0.00008 0.00014 0.00006 0.00001 -0.00006 0.00001 -0.00012 0.00011 0.00003 -0.00011 0.00008 -0.00011 0.00002 -0.00008 0.00022 0.00037 0.00050 0.00014 0.00027 0.00004 0.00002 -0.00039 -0.00042 0.00016 0.00035 0.00062 0.00081 0.00055 0.00053 0.00010 0.00008 0.00033 0.00021 0.00036 0.00024 -0.00007 -0.00002 -0.00010 -0.00005 -0.00029 -0.00016 -0.00048 -0.00035 0.00100 0.00131 0.00119 0.00150 -0.00031 -0.00037 -0.00018 -0.00024 -0.00052 -0.00025 -0.00050 -0.00023 -0.00005 -0.00020 -0.00011 -0.00026 0.00032 0.00005 0.00039 0.00011 0.00024 0.00039 0.00011 0.00026 0.00004 0.00001 0.00001 -0.00016 -0.00003 0.00002 -0.00002 0.00004 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00005 0.00023 0.00009 0.00034 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00006 -0.00006 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00043 0.00008 0.00003 0.00002 -0.00034 -0.00024 0.00000 0.00011 -0.00020 -0.00042 -0.00030 -0.00052 0.00038 0.00047 0.00048 0.00058 0.00056 0.00007 0.00045 -0.00004 0.00016 0.00006 0.00038 0.00029 0.00024 0.00020 0.00002 -0.00002 -0.00016 -0.00010 -0.00025 -0.00019 0.00057 0.00056 0.00066 0.00065 -0.00016 0.00004 -0.00006 0.00014 -0.00056 -0.00060 -0.00007 -0.00010 -0.00002 0.00000 0.00003 0.00005 0.00030 0.00033 0.00009 0.00013 -0.00002 -0.00004 -0.00008 -0.00011 0.00024 0.00003 -0.00005 0.00060 0.00003 0.00008 -0.00010 0.00011 -0.00008 0.00000 0.00001 -0.00003 0.00006 0.00007 -0.00006 -0.00002 0.00001 0.00005 0.00002 0.00002 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00018 0.00026 -0.00012 0.00014 0.00001 -0.00005 0.00003 0.00001 -0.00007 0.00006 0.00005 0.00000 -0.00005 -0.00010 0.00008 0.00003 -0.00001 0.00004 -0.00003 0.00004 0.00006 -0.00011 -0.00005 0.00008 -0.00003 -0.00006 -0.00007 0.00013 0.00007 -0.00002 -0.00005 0.00002 -0.00010 0.00008 -0.00001 -0.00011 0.00012 -0.00054 0.00010 -0.00005 0.00024 0.00003 0.00026 0.00015 0.00038 -0.00016 -0.00040 -0.00069 -0.00094 0.00054 0.00083 0.00110 0.00139 0.00111 0.00060 0.00055 0.00004 0.00050 0.00028 0.00074 0.00052 0.00017 0.00018 -0.00008 -0.00007 -0.00046 -0.00026 -0.00073 -0.00054 0.00157 0.00187 0.00185 0.00216 -0.00047 -0.00033 -0.00024 -0.00010 -0.00109 -0.00085 -0.00057 -0.00034 -0.00007 -0.00020 -0.00008 -0.00021 0.00062 0.00038 0.00047 0.00024 0.00022 0.00035 0.00003 0.00015 2.61654 1.88165 2.36963 5.97979 2.50507 1.97765 2.15833 2.73821 2.74621 2.69913 2.81898 2.66193 2.66021 2.85006 2.78428 2.70828 2.07326 2.67067 2.06669 2.62059 2.07222 2.68294 2.06391 2.06685 2.06831 1.93504 1.95852 0.03281 1.99124 2.07697 2.06479 2.14142 2.08395 2.10210 2.09713 2.07869 2.13092 2.07358 2.06069 2.15202 2.07048 2.14351 2.05719 2.08249 2.08891 2.07352 2.12075 2.10202 2.06452 2.11665 2.10907 2.07538 2.09874 2.10162 2.07302 2.10854 2.11063 2.08944 2.08311 2.14048 1.94053 2.20217 3.37175 3.13868 -0.00005 -3.14159 -3.13763 0.00288 -3.14015 0.00035 -3.14131 -0.00047 0.00036 3.14121 0.00081 -3.14064 -3.14086 0.00087 0.00075 -3.14075 -3.14076 0.00093 3.13921 -0.00134 -0.00163 3.14100 -0.00015 3.14148 3.14068 -0.00087 -0.00055 3.14154 3.14091 -0.00018 3.13965 -0.00189 -0.00181 3.13983 -3.13922 0.00165 0.00128 -3.14103 -0.00084 3.14131 3.14065 -0.00038 0.00044 3.14159 -3.14120 -0.00005 -0.00021 3.14081 -3.14107 -0.00005 -0.00008 -3.14123 3.14101 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000017 0.006989 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.338703e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 24 16 4 9 23 5 7 8 10 9 11 13 16 12 14 17 15 18 14 19 15 20 21 22 1.3845 0.9957 1.254 3.1641 1.3256 1.0465 1.1422 1.4489 1.4533 1.4283 1.4917 1.4086 1.4077 1.5082 1.4734 1.4332 1.0971 1.4132 1.0936 1.3867 1.0966 1.4198 1.0922 1.0937 1.0945 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 16 4 4 9 7 7 8 6 6 9 6 6 13 3 3 7 6 6 14 7 7 15 9 9 14 8 8 15 10 10 12 11 11 13 1 1 2 1 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 9 23 23 8 10 10 9 11 11 13 16 16 7 12 12 14 17 17 15 18 18 14 19 19 15 20 20 12 21 21 13 22 22 2 8 8 110.88 112.1999 1.8867 114.0815 119.0009 118.3066 122.6925 119.4013 120.4456 120.153 119.097 122.0926 118.8104 118.0749 123.2971 118.628 122.8145 117.8663 119.3192 119.6834 118.8004 121.5161 120.4395 118.2836 121.2769 120.8439 118.9145 120.2416 120.41 118.7766 120.8134 120.9291 119.722 119.3488 122.6409 111.1906 126.1685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 3 4 5 19 -1 193.2177 -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 24 24 4 4 23 23 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 16 16 6 6 13 13 3 3 7 7 6 6 17 17 7 7 18 18 9 9 19 19 8 8 20 1 1 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 16 16 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 8 7 12 7 12 9 11 9 11 13 16 13 16 14 17 14 17 3 12 3 12 15 18 15 18 15 20 15 20 1 2 1 2 14 19 14 19 12 21 12 21 13 22 13 22 10 21 10 21 11 22 11 0.0001 -180.0139 -179.7747 0.15 -179.9259 -0.0012 -179.9749 -0.0037 0.0605 180.0317 0.0156 -179.9929 -180.0214 -0.0299 -0.0207 -179.9861 -179.9839 0.0507 179.8353 -0.093 -0.136 179.9357 -0.0186 179.9834 179.9524 -0.0456 -0.0054 180.012 180.0029 0.0202 179.7987 -0.2159 -0.2098 179.7756 -179.8374 0.1136 0.0869 -179.9622 0.0139 180.0326 179.9788 -0.0025 0.0294 180.0112 -179.9727 0.0091 -0.0477 179.9332 -179.9972 -0.0163 -0.0173 -179.9992 179.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85941 0.95502 0.86778 1.12838 1.19962 1.14304 0.33296 0.43209 0.32905 1.13255 0.85911 0.98085 0.85649 1.16392 1.06307 1.14836 0.34477 0.34795 0.28313 1.15925 0.83101 0.83539 0.75335 0.77364 1.00830 1.25436 0.07760 0.19722 0.43467 1.15946 0.83074 0.88877 0.44180 0.98584 0.99065 1.03731 0.03846 0.21748 0.25607 1.16067 0.82916 0.98804 0.86186 0.97092 0.75305 0.91252 0.11512 0.09715 0.15525 1.17425 0.81371 0.75819 0.43967 0.92101 0.94009 0.79617 -0.17600 -0.14374 0.20485 1.17420 0.81375 0.75436 0.40004 0.90191 0.94828 0.81977 -0.16228 -0.16617 0.20012 1.17424 0.81377 0.76388 0.35707 0.91515 0.94245 0.79120 -0.21231 -0.04030 0.20120 1.17425 0.81387 0.76272 0.31309 0.81668 0.91876 0.88459 -0.16791 -0.10239 0.21147 1.17436 0.81391 0.75829 0.58413 0.95974 0.93574 0.72772 0.15282 0.07000 0.19959 1.17428 0.81403 0.74824 0.53736 0.93787 0.91867 0.79401 0.18494 0.00619 0.25661 1.17429 0.81404 0.75066 0.54801 0.95618 0.90797 0.78978 0.19941 0.02830 0.23720 1.17436 0.81399 0.75892 0.55531 0.96497 0.92257 0.74356 0.19297 0.02978 0.20736 1.17436 0.81407 0.75664 0.53923 0.91588 0.96611 0.74786 -0.01266 0.13491 0.21539 1.17439 0.81405 0.75982 0.53382 0.91976 0.96910 0.73156 -0.00073 0.14774 0.20622 1.17449 0.81377 0.80474 0.25319 0.88091 0.79792 0.81974 0.17040 0.20230 0.07099 0.51428 0.20709 0.52532 0.28401 0.51692 0.25047 0.51357 0.20643 0.51356 0.21693 0.51505 0.21586 0.47261 0.12297 0.47223 0.12005 -9.8511 -2.2012 1.4926 10.2037 -28.0966 -62.6205 -95.9066 5.7285 8.0050 2.8325 34.1113 -0.4126 -33.6987 5.7285 8.0050 2.8325 -134.1522 -9.7420 -0.8598 -5.7943 -16.2876 42.2455 -16.5296 0.5495 3.2479 14.7111 -2577.2857 -822.6075 -188.9268 157.2380 197.0374 -8.2154 2.9299 -1.0107 1.3598 -623.2400 -662.8511 -222.3619 67.4438 16.5377 5.6234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,8,9,16,3,1,2;4,5/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1;1.1,2.1/rA:24OO1N2N1N1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s6;s7;s9;s8;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315617 0.000000 7.299985 6.716550 0.000000 10.083298 9.008016 3.164050 0.000000 11.208107 10.069934 4.283950 1.142192 0.000000 3.754086 3.028235 3.729052 6.335355 7.456032 0.000000 4.883117 4.469360 2.417395 5.330550 6.472278 1.448939 0.000000 2.387642 2.465605 4.917803 7.718168 8.849593 1.453272 2.500642 0.000000 6.244643 5.451069 1.325609 3.864970 5.003391 2.539074 1.491735 3.864760 0.000000 4.389457 2.846117 4.183828 6.176561 7.226984 1.428316 2.470269 2.528718 2.858871 0.000000 5.018599 5.233549 2.823597 5.982203 7.107031 2.480361 1.408647 2.867869 2.514081 3.765126 0.000000 6.600166 5.291200 2.464275 3.737906 4.779754 2.909159 2.549970 4.362424 1.473406 2.447259 3.840212 0.000000 2.687603 3.688948 5.096250 8.149343 9.291281 2.466424 2.840540 1.407689 4.332257 3.791965 2.464859 5.197212 0.000000 5.821748 4.181999 3.706486 5.035267 6.015834 2.512510 2.892930 3.851311 2.482805 1.433170 4.301501 1.386748 4.978637 0.000000 4.105876 4.914808 4.236521 7.392588 8.519307 2.842776 2.439910 2.459008 3.808630 4.270136 1.413228 4.989746 1.419775 5.158584 0.000000 1.384484 1.253979 6.289355 8.900406 10.008461 2.591416 3.901375 1.508152 5.130402 3.026959 4.375443 5.316861 2.510442 4.459771 3.827170 0.000000 4.012092 2.042295 5.280937 7.166162 8.182172 2.169943 3.456880 2.737805 3.955972 1.097120 4.644316 3.431464 4.134283 2.190328 4.905355 2.637790 0.000000 6.080755 6.311130 2.464707 5.562855 6.642072 3.464171 2.159784 3.961470 2.705224 4.628856 1.093633 4.167979 3.463043 4.915375 2.192963 5.469072 5.587393 0.000000 7.687538 6.290768 2.724452 2.902353 3.848572 4.005613 3.536588 5.458885 2.214615 3.451561 4.721023 1.096565 6.264646 2.168987 5.961357 6.389933 4.348445 4.864522 0.000000 2.275056 3.941466 6.162831 9.235702 10.377259 3.455032 3.932675 2.158969 5.424404 4.680790 3.452114 6.262545 1.092174 5.953832 2.184161 2.687518 4.841333 4.365599 7.338216 0.000000 6.446373 4.527735 4.617222 5.389934 6.244675 3.483494 3.985822 4.709461 3.483872 2.181601 5.394470 2.161752 5.934005 1.093726 6.216865 5.062003 2.496917 5.998303 2.516313 6.856577 0.000000 4.708162 5.846712 4.886638 8.041084 9.141013 3.937245 3.430503 3.442130 4.686470 5.364612 2.174601 5.964811 2.176449 6.225618 1.094496 4.686545 5.983902 2.527621 6.885770 2.506308 7.293115 0.000000 8.206623 7.427910 1.046485 2.118413 3.238020 4.533075 3.344485 5.819227 1.996108 4.730559 3.869028 2.576322 6.102592 3.951928 5.281445 7.123253 5.810611 3.468489 2.387241 7.178529 4.687963 5.925527 0.000000 0.995711 2.418992 8.178558 10.865744 11.977508 4.538157 5.764423 3.267759 7.068349 4.954125 5.989367 7.286781 3.683052 6.377053 5.101565 1.972535 4.380628 7.059690 8.355083 3.219645 6.874238 5.687285 9.051638 0.000000 1.2430356 0.2402384 0.2013289 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5584 LenP2D= 19080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.85D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -736.958531234302 -734.316205727724 2.642325506578 -736.755175567411 -2.438969839687 -733.023249014600 3.731926552812 -737.330628434533 -4.307379419933 -737.308257773797 0.022370660736 -737.355729811002 -0.047472037205 -737.360324864780 -0.004595053778 -737.360865745494 -0.000540880714 -737.360913325810 -0.000047580317 -737.360928908371 -0.000015582561 -737.360929734295 -0.000000825924 -737.361113802293 -0.000184067998 -737.361113422228 0.000000380065 -737.361113893466 -0.000000471237 -737.361114072333 -0.000000178868 -737.361114144230 -0.000000071897 -737.361114148265 -0.000000004034 -737.361114148729 -0.000000000465 -737.361114148808 -0.000000000079 -737.361114148813 -0.000000000004 -737.361114148818 -0.000000000005 -737.361114149 22 7.349715085746e+02 -3.695843222165e+03 1.227308480030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.87570185e+00 -8.66020575e-01 5.87218763e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.006062742 -0.003110440 0.025736207 0.012159638 0.007452794 -0.026726933 -0.065083452 0.034339640 0.000428653 0.279111426 -0.131440262 -0.002068097 -0.200147640 0.087167721 0.001345475 0.002511905 0.013507175 -0.000015820 -0.009083072 -0.026680201 -0.000729505 0.004459422 -0.027870681 0.002990094 -0.018607173 0.046964970 0.000308386 -0.003871285 0.021727148 0.000159141 0.010037225 -0.019018908 0.000292400 -0.010432174 -0.003538184 -0.000008197 0.015469491 0.009128413 -0.000597727 0.015371815 0.009419386 -0.000051710 -0.019833538 -0.012514573 -0.000484200 0.004860826 0.010554192 -0.000591812 0.005718002 0.000030795 -0.000296244 -0.008046941 -0.005351456 0.000013946 -0.007589039 0.001968911 0.000053057 0.004844077 -0.000181419 0.000209645 -0.001061152 0.004607162 -0.000033421 0.000362642 -0.005139869 0.000082399 -0.017252087 -0.018581117 0.000295397 0.012163826 0.006558800 -0.000311135 0.279111426 0.046804092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -737.459218731508 -737.459315676233 -0.000096944726 -737.459312016305 0.000003659928 -737.459317160848 -0.000005144542 -737.459312019749 0.000005141099 -737.459311543721 0.000000476028 -737.459312166952 -0.000000623231 -737.459312160704 0.000000006248 -737.459312189728 -0.000000029024 -737.459312199204 -0.000000009476 -737.459312199920 -0.000000000715 -737.459312200011 -0.000000000091 -737.459312200012 -0.000000000001 -737.459312200006 0.000000000006 -737.459312200 14 7.339962582916e+02 -3.581844757686e+03 1.171398311734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.22520 0.84027 0.87398 0.73764 0.09392 0.10871 0.16131 0.49478 0.16348 0.50340 0.17395 0.50587 0.21076 0.50416 0.17798 0.50612 0.20823 0.50823 0.21064 0.48598 0.23155 0.46080 0.11649 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C H H H H H H H H -0.416230 -0.235384 -0.223661 0.033192 0.024032 0.299200 0.296704 0.119505 -0.042742 -0.299455 -0.343909 -0.252167 -0.295356 -0.196111 -0.172279 0.167075 0.341737 0.322646 0.283377 0.317858 0.285653 0.281130 0.282476 0.422710 1.00000 -2.58431392e-01 8.66882143e-02 3.52305795e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6569 0.2203 0.0895 0.6986 -36.1448 -70.4258 -89.1714 -9.1804 5.9872 -1.5837 29.1025 -5.1785 -23.9241 -9.1804 5.9872 -1.5837 47.3069 -19.2581 -9.5626 1.8941 13.5608 3.9625 -1.3393 2.7873 -1.1201 0.7638 -3564.4162 -930.7901 -142.8261 98.8409 -125.6295 -177.9884 -9.6561 -247.6803 17.3685 -951.2957 -802.9896 -220.6470 17.1554 -73.1053 -3.3771 0 -737.4593122 2.607E-9 3.165E-5 21.6370214,-3.8500619,-17.7869595,-6.8253767,4.4513254,-1.1774277 C01 [X(C11H8N3O2)] -0.2564645 0.0585624 -0.0238544 @ 0.000051968 -0.000056353 0.000011821 0.000008021 -0.000002137 0.000018855 0.000044139 -0.000008260 0.000010921 -0.000143770 0.000018801 -0.000010713 0.000135483 -0.000021784 0.000019222 0.000040905 0.000017175 0.000026940 -0.000029371 -0.000040444 0.000017850 -0.000038953 0.000000751 0.000014973 -0.000002878 0.000021556 0.000007467 -0.000003554 0.000004356 -0.000046949 0.000002583 0.000025079 -0.000022886 -0.000005586 0.000003887 -0.000020427 0.000020940 -0.000018075 -0.000010008 0.000006741 -0.000015471 0.000026850 0.000006612 0.000002212 0.000001919 -0.000044331 0.000061700 -0.000028867 0.000000284 0.000002071 -0.000010870 -0.000001664 -0.000012768 -0.000005186 -0.000003129 0.000000771 -0.000003769 0.000003381 0.000008586 -0.000009110 -0.000005429 0.000003570 0.000024800 -0.000003837 -0.000004322 -0.000002233 -0.000037845 -0.000007165 -0.000008422 -0.000000709 0.000016265 -0.000002177 206.13659999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,8,9,16,3,1,2;4,5/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1;1.1,2.1/rA:24OO1N2N1N1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s6;s7;s9;s8;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000125088 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 1 1 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,8,9,16,3,1,2;4,5/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1;1.1,2.1/rA:24OO1N2N1N1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s6;s7;s9;s8;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23836.inp" -scrdir="/scratch/" chk=000125088-Freq.chk nprocshared=4 mem=7GB #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 000125088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000040 0.080033 0.015019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.911605e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.9908885073 176 416 176 55 55 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,8,9,16,3,1,2;4,5/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1;1.1,2.1/rA:24OO1N2N1N1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s6;s7;s9;s8;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315617 0.000000 7.299985 6.716550 0.000000 10.083298 9.008016 3.164050 0.000000 11.208107 10.069934 4.283949 1.142192 0.000000 3.754087 3.028236 3.729052 6.335355 7.456031 0.000000 4.883117 4.469360 2.417395 5.330550 6.472278 1.448939 0.000000 2.387642 2.465605 4.917803 7.718168 8.849593 1.453272 2.500642 0.000000 6.244644 5.451070 1.325609 3.864970 5.003391 2.539074 1.491736 3.864760 0.000000 4.389457 2.846118 4.183828 6.176561 7.226984 1.428316 2.470268 2.528718 2.858871 0.000000 5.018599 5.233549 2.823598 5.982204 7.107032 2.480361 1.408648 2.867868 2.514082 3.765126 0.000000 6.600165 5.291200 2.464275 3.737906 4.779754 2.909158 2.549970 4.362424 1.473405 2.447258 3.840211 0.000000 2.687603 3.688948 5.096250 8.149343 9.291281 2.466424 2.840539 1.407689 4.332257 3.791965 2.464859 5.197211 0.000000 5.821749 4.182000 3.706486 5.035267 6.015834 2.512510 2.892930 3.851311 2.482805 1.433170 4.301501 1.386748 4.978637 0.000000 4.105876 4.914808 4.236521 7.392588 8.519306 2.842777 2.439910 2.459009 3.808630 4.270136 1.413227 4.989745 1.419776 5.158584 0.000000 1.384484 1.253979 6.289355 8.900406 10.008461 2.591416 3.901375 1.508152 5.130402 3.026960 4.375442 5.316861 2.510442 4.459772 3.827170 0.000000 4.012092 2.042296 5.280937 7.166162 8.182172 2.169943 3.456880 2.737805 3.955971 1.097121 4.644316 3.431464 4.134283 2.190328 4.905356 2.637791 0.000000 6.080755 6.311130 2.464708 5.562856 6.642072 3.464171 2.159785 3.961470 2.705224 4.628856 1.093634 4.167979 3.463044 4.915376 2.192963 5.469073 5.587394 0.000000 7.687539 6.290769 2.724452 2.902352 3.848571 4.005613 3.536588 5.458885 2.214615 3.451561 4.721024 1.096566 6.264646 2.168987 5.961357 6.389934 4.348445 4.864522 0.000000 2.275057 3.941467 6.162831 9.235703 10.377259 3.455032 3.932675 2.158970 5.424404 4.680790 3.452113 6.262545 1.092174 5.953832 2.184162 2.687518 4.841333 4.365599 7.338216 0.000000 6.446373 4.527735 4.617221 5.389934 6.244675 3.483494 3.985822 4.709461 3.483871 2.181600 5.394469 2.161753 5.934004 1.093726 6.216865 5.062003 2.496917 5.998303 2.516314 6.856577 0.000000 4.708162 5.846712 4.886638 8.041084 9.141012 3.937245 3.430503 3.442130 4.686470 5.364611 2.174601 5.964810 2.176449 6.225617 1.094495 4.686545 5.983902 2.527620 6.885770 2.506308 7.293114 0.000000 8.206623 7.427911 1.046484 2.118413 3.238020 4.533074 3.344485 5.819226 1.996108 4.730559 3.869028 2.576321 6.102591 3.951928 5.281444 7.123253 5.810610 3.468489 2.387241 7.178528 4.687963 5.925527 0.000000 0.995710 2.418991 8.178559 10.865744 11.977508 4.538157 5.764423 3.267759 7.068349 4.954125 5.989367 7.286781 3.683052 6.377053 5.101566 1.972534 4.380628 7.059690 8.355083 3.219646 6.874237 5.687285 9.051637 0.000000 C11H8N3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,8,9,16,3,1,2;4,5/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1;1.1,2.1/rA:24OO1N2N1N1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s6;s7;s9;s8;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2430357 0.2402384 0.2013289 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= 6328 NPrTT= 33256 LenC2= 5584 LenP2D= 19080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.85D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 167 167 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -737.282505871468 -737.261272844109 0.021233027359 -737.082393342331 0.178879501778 -737.339354809337 -0.256961467006 -737.345134487013 -0.005779677676 -737.402004894579 -0.056870407566 -737.437515868855 -0.035510974276 -737.456508884136 -0.018993015281 -737.458736590069 -0.002227705933 -737.459250609551 -0.000514019482 -737.459314662250 -0.000064052698 -737.459317329926 -0.000002667677 -737.459320670499 -0.000003340573 -737.459313096192 0.000007574308 -737.459312706744 0.000000389447 -737.459313210914 -0.000000504169 -737.459313188758 0.000000022156 -737.459313217685 -0.000000028928 -737.459313221993 -0.000000004307 -737.459313222083 -0.000000000090 -737.459313222095 -0.000000000012 -737.459313222100 -0.000000000005 -737.459313222 22 7.339961413613e+02 -3.581844404322e+03 1.171398061231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093528. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.87D-15 1.33D-09 XBig12= 1.60D+03 3.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.87D-15 1.33D-09 XBig12= 4.50D+02 3.85D+00. 72 vectors produced by pass 2 Test12= 8.87D-15 1.33D-09 XBig12= 1.83D+00 2.56D-01. 72 vectors produced by pass 3 Test12= 8.87D-15 1.33D-09 XBig12= 1.41D-03 5.87D-03. 65 vectors produced by pass 4 Test12= 8.87D-15 1.33D-09 XBig12= 3.52D-07 5.13D-05. 15 vectors produced by pass 5 Test12= 8.87D-15 1.33D-09 XBig12= 4.04D-11 1.02D-06. 2 vectors produced by pass 6 Test12= 8.87D-15 1.33D-09 XBig12= 5.50D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.265 9.089 166.531 0.131 0.035 53.169 625.036 10.984 457.905 0.431 0.069 80.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.100S 2017-07-18T10:48:17.000+02:00 -18.94938 -18.91025 -14.24301 -14.23667 -14.18298 -10.18803 -10.14119 -10.12114 -10.11676 -10.11309 -10.10925 -10.10834 -10.10117 -10.09026 -10.08254 -10.08183 -1.17790 -1.16093 -1.08069 -1.02353 -0.97167 -0.93163 -0.87913 -0.86459 -0.82312 -0.76688 -0.74598 -0.72860 -0.69184 -0.65378 -0.63331 -0.63090 -0.61793 -0.60286 -0.58170 -0.57112 -0.56173 -0.55542 -0.55128 -0.54040 -0.53988 -0.53477 -0.53402 -0.51509 -0.49272 -0.48463 -0.48460 -0.47783 -0.46916 -0.46649 -0.41799 -0.41103 -0.40225 -0.38798 -0.37575 -0.34433 -0.25777 -0.22376 -0.21218 -0.21023 -0.20175 -0.15479 -0.11867 -0.08522 -0.05134 -0.04500 -0.03918 -0.03492 -0.01943 -0.00541 0.00461 0.01393 0.02602 0.03176 0.03832 0.05305 0.06603 0.07831 0.08809 0.09109 0.10693 0.11398 0.12269 0.12361 0.13064 0.14024 0.15426 0.16418 0.17630 0.17651 0.18409 0.19262 0.20546 0.21089 0.21503 0.22380 0.22664 0.22764 0.23424 0.23581 0.24176 0.24946 0.26379 0.27103 0.27758 0.28742 0.28845 0.29537 0.29688 0.33558 0.34538 0.34788 0.35626 0.37896 0.39183 0.41251 0.41373 0.42251 0.43796 0.44941 0.45044 0.45449 0.47538 0.48438 0.49713 0.51955 0.52671 0.53953 0.55805 0.57403 0.60093 0.62034 0.64747 0.65835 0.66588 0.70050 0.72890 0.76193 0.80366 0.81083 0.82230 0.83716 0.86188 0.88512 0.90903 0.92312 0.94847 1.01495 1.02940 1.05484 1.08396 1.14732 1.17518 1.20556 1.23792 1.26859 1.31020 1.32398 1.48327 1.61079 22.06184 22.29649 22.34069 22.39650 22.41060 22.43813 22.46082 22.51334 22.53401 22.56632 22.60419 30.88499 31.35727 31.41377 41.32608 41.40712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C H H H H H H H H -0.416226 -0.235402 -0.223697 0.033192 0.024036 0.299129 0.296722 0.119534 -0.042577 -0.299488 -0.343991 -0.252266 -0.295350 -0.196102 -0.172274 0.167096 0.341748 0.322668 0.283404 0.317878 0.285658 0.281133 0.282465 0.422711 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C C C C 0.006485 -0.235402 0.058768 0.033192 0.024036 0.299129 0.296722 0.119534 -0.042577 0.042260 -0.021324 0.031138 0.022529 0.089556 0.108860 0.167096 1.00000 -2.55728684e-01 -6.58308580e-02 -5.59412304e-03 2.39264842e+02 9.08900346e+00 1.66530793e+02 1.31073604e-01 3.53984876e-02 5.31687707e+01 -7.6469 -0.0008 -0.0002 0.0006 3.1953 8.4367 19.5404 24.6487 39.6567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4006 24.6468 39.6530 63.4596 95.2962 107.5262 130.6421 139.3829 183.7850 206.2216 213.7701 314.2392 337.2250 366.4865 398.1095 444.8417 454.6844 481.6975 516.5710 542.0337 578.0249 603.7131 639.9139 653.9697 721.1590 749.4547 772.3193 819.7743 821.7581 863.6667 877.1948 954.0723 991.4122 1005.3575 1033.5501 1035.6547 1036.6443 1049.4386 1081.7839 1102.1602 1170.7031 1190.3250 1194.5786 1204.8382 1272.0446 1324.2473 1352.2260 1389.7953 1403.9608 1424.9944 1462.4336 1493.0428 1521.7276 1545.2439 1574.5405 1597.5405 1628.0968 2193.9874 3131.2638 3151.2037 3165.1975 3180.3011 3180.8639 3197.6609 3275.0855 3525.2348 9.0720 8.5177 10.6133 6.1308 12.4623 13.1782 11.2602 4.2796 4.0575 6.7324 4.5289 6.2353 8.0592 2.9130 6.9095 3.0911 3.4719 6.6900 5.3953 5.3448 6.4121 1.8075 4.6815 1.8216 2.4127 3.2035 5.5046 1.4552 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