Gaussian 09 GINC-KIMIK2031 CBGUSER 000044659 EM64L-G09RevD.01 11-May-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 214.20179999999993 0 1 AuxInfo=1/0/N:12,11,10,13,9,7,8,6,3,4,5,1,2/E:(6,7)(10,11)/CRV:4.3,8.2,10.1,11.1/rA:26SSOO1O1N2NNCCCCC3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s1s6;s9;s9;s10;s6s7s8;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4380.inp" -scrdir="/scratch/" chk=000044659.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 000044659 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 32 32 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 1 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 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 2 2 3 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 2 9 3 4 5 26 9 13 13 22 23 13 24 25 10 11 12 14 15 16 17 18 19 20 21 2.1003 1.8551 1.6305 1.4503 1.4498 0.9859 1.4729 1.2942 1.3754 1.0143 1.0141 1.3748 1.0125 1.0144 1.557 1.541 1.5285 1.0968 1.0981 1.0965 1.0929 1.0973 1.094 1.0938 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 9 13 13 22 13 13 24 1 1 1 6 6 10 9 9 9 12 12 14 9 9 9 16 16 17 10 10 10 19 19 20 6 6 7 1 2 2 2 2 2 2 3 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 3 4 5 4 5 5 26 13 22 23 23 24 25 25 6 10 11 10 11 11 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 105.6468 104.1304 107.3253 108.071 107.6128 107.6483 120.846 115.3188 123.3175 121.0552 121.5655 117.3792 122.3274 120.8943 116.4717 118.3732 106.6799 106.7343 106.1217 109.0865 109.6541 115.0939 110.0114 110.3493 106.4338 107.6837 106.8869 111.1874 114.1828 111.0304 106.4751 107.1134 106.4532 111.7349 111.5483 109.7409 108.6195 107.6044 107.4199 120.1199 128.4422 111.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 2 2 2 1 4 5 13 13 13 9 9 22 22 23 23 24 24 25 25 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 9 9 9 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 9 9 9 3 3 3 9 9 9 13 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 4 5 6 10 11 26 26 26 1 10 11 7 8 6 8 6 8 6 7 6 7 12 14 15 12 14 15 12 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 150.0001 -96.0845 35.7326 -56.6 62.8248 -179.9989 57.7318 -55.9785 172.2994 -62.2217 178.0639 59.9978 -179.1289 1.1886 0.1689 179.9018 -179.9434 -0.2106 7.761 -171.944 -178.8235 1.4716 175.2275 -64.5726 53.1249 -57.6874 62.5126 -179.7899 60.0016 -179.7985 -62.101 171.7536 51.2573 -69.093 42.7676 -77.7288 161.9209 -73.0551 166.4485 46.0982 58.3723 -63.4286 177.6459 -63.775 174.4242 55.4986 -178.1002 60.0989 -58.8267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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 26 26 26 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= 30691 LenC2= 5848 LenP2D= 18547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00141 0.00231 0.00326 0.00544 0.00813 0.01013 0.01483 0.01537 0.01778 0.02041 0.02719 0.02896 0.03239 0.03326 0.03958 0.04717 0.05114 0.05478 0.05586 0.05756 0.08595 0.08837 0.10783 0.12208 0.12967 0.13754 0.14343 0.15277 0.15441 0.15842 0.16016 0.16063 0.16106 0.16210 0.16305 0.16612 0.17027 0.17283 0.18059 0.18598 0.20664 0.20927 0.22104 0.22861 0.24639 0.28735 0.29001 0.29869 0.31533 0.33239 0.33876 0.34098 0.34268 0.34455 0.34587 0.34651 0.35314 0.37025 0.42518 0.44399 0.45265 0.45384 0.45514 0.50108 0.50705 0.53315 0.54910 0.57721 0.62230 0.78404 0.98449 RFO step: Lambda=-5.67904588D-08. 1 2 0.00074886 0.00000031 0.00000036 0.00000028 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 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 4.24399 7.79857 3.52443 3.09580 3.07295 1.89599 2.47551 2.56005 2.60019 1.92290 1.92159 2.55356 2.00173 1.93056 2.84988 2.85834 2.90196 2.10656 2.09855 2.08247 2.08519 2.10547 2.08518 2.08762 2.08676 1.10886 1.80261 1.99266 1.95311 1.80724 1.87937 2.00629 1.81909 2.34721 2.06472 2.13357 2.08313 2.13873 2.10892 2.02367 1.56678 2.01238 1.12417 2.07784 2.15365 2.05109 2.01634 1.83360 1.88557 1.91839 1.95600 1.84226 1.93549 1.96572 1.89039 1.92092 1.87497 1.87275 1.91670 1.95085 1.91954 1.88977 1.89258 1.89318 2.02962 2.15276 2.09649 -3.09964 -1.15009 1.16688 -1.71307 0.42250 2.34049 2.41771 0.33525 -1.79680 -0.82247 -2.90152 0.20149 -2.28153 0.95977 -0.06670 2.97861 3.13908 -0.09880 -0.16430 3.08066 2.80563 -0.23259 -1.77256 0.34437 2.30455 0.05868 2.17560 -2.14740 -3.04660 -0.92967 1.03051 -2.39400 1.72772 -0.34067 2.64522 0.48376 -1.58463 -0.53440 -2.69586 1.51893 1.02698 -1.07079 3.10842 -1.04359 -3.14136 1.03785 -3.08636 1.09906 -1.00492 -0.00003 -0.00001 -0.00002 0.00009 -0.00003 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00021 0.00005 0.00004 -0.00012 -0.00002 -0.00003 -0.00017 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00005 -0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00016 0.00011 -0.00001 0.00016 0.00006 -0.00015 0.00008 0.00022 0.00003 -0.00003 -0.00003 -0.00006 0.00000 0.00009 0.00007 -0.00012 -0.00007 0.00012 -0.00012 0.00000 -0.00001 -0.00005 0.00001 0.00008 0.00013 -0.00020 0.00004 0.00000 0.00001 -0.00003 0.00004 -0.00007 -0.00002 0.00000 0.00006 -0.00003 0.00001 -0.00001 0.00009 -0.00001 -0.00007 -0.00057 -0.00042 -0.00054 -0.00049 -0.00034 -0.00033 0.00034 0.00022 0.00027 0.00025 0.00031 0.00027 0.00027 0.00011 -0.00030 -0.00014 0.00021 0.00037 -0.00016 -0.00034 0.00001 -0.00017 -0.00017 -0.00010 -0.00035 -0.00008 -0.00001 -0.00026 -0.00003 0.00004 -0.00021 0.00054 0.00054 0.00062 0.00040 0.00041 0.00048 0.00036 0.00037 0.00044 0.00083 0.00088 0.00086 0.00083 0.00088 0.00086 0.00095 0.00100 0.00098 -0.00014 0.00009 -0.00005 0.00011 0.00001 0.00000 -0.00008 -0.00005 0.00004 0.00000 0.00000 0.00001 -0.00009 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00010 -0.00002 0.00007 0.00001 0.00001 -0.00013 0.00004 0.00009 0.00035 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00023 0.00014 0.00009 0.00000 0.00002 -0.00002 0.00005 -0.00005 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00008 0.00003 0.00000 0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00019 -0.00015 -0.00002 -0.00015 -0.00024 -0.00027 -0.00005 -0.00012 -0.00011 0.00001 -0.00001 -0.00006 -0.00002 0.00030 0.00010 -0.00021 -0.00013 -0.00044 -0.00028 0.00006 -0.00024 0.00010 0.00051 0.00051 0.00051 0.00030 0.00030 0.00030 0.00034 0.00035 0.00035 0.00021 0.00028 0.00023 0.00047 0.00053 0.00049 0.00042 0.00049 0.00044 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00022 -0.00012 0.00000 0.00015 -0.00011 -0.00002 -0.00011 -0.00022 0.00004 0.00000 0.00000 0.00007 -0.00014 -0.00003 -0.00004 0.00003 -0.00008 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00012 -0.00018 0.00017 0.00000 0.00018 -0.00008 -0.00011 0.00017 0.00057 0.00006 -0.00005 -0.00002 -0.00010 0.00003 0.00010 -0.00016 0.00002 0.00002 0.00012 -0.00011 -0.00002 0.00004 -0.00010 0.00000 0.00009 0.00011 -0.00018 0.00003 -0.00009 0.00004 -0.00002 0.00005 -0.00001 -0.00007 -0.00001 0.00005 0.00001 0.00002 0.00000 0.00008 -0.00002 -0.00007 -0.00076 -0.00057 -0.00057 -0.00064 -0.00058 -0.00060 0.00029 0.00010 0.00017 0.00026 0.00030 0.00021 0.00024 0.00041 -0.00021 -0.00036 0.00008 -0.00007 -0.00044 -0.00028 -0.00023 -0.00007 0.00034 0.00041 0.00016 0.00022 0.00030 0.00005 0.00031 0.00039 0.00014 0.00075 0.00082 0.00085 0.00087 0.00094 0.00097 0.00078 0.00085 0.00089 0.00083 0.00086 0.00084 0.00086 0.00089 0.00087 0.00095 0.00099 0.00096 4.24378 7.79845 3.52443 3.09595 3.07284 1.89597 2.47539 2.55983 2.60023 1.92289 1.92159 2.55362 2.00159 1.93054 2.84984 2.85837 2.90188 2.10659 2.09856 2.08246 2.08520 2.10549 2.08517 2.08763 2.08677 1.10874 1.80243 1.99283 1.95311 1.80742 1.87929 2.00618 1.81926 2.34778 2.06478 2.13352 2.08311 2.13863 2.10895 2.02376 1.56663 2.01240 1.12419 2.07796 2.15354 2.05107 2.01638 1.83350 1.88557 1.91848 1.95611 1.84208 1.93552 1.96564 1.89044 1.92090 1.87501 1.87274 1.91663 1.95084 1.91959 1.88978 1.89259 1.89318 2.02970 2.15274 2.09643 -3.10040 -1.15067 1.16631 -1.71371 0.42191 2.33989 2.41800 0.33534 -1.79663 -0.82220 -2.90121 0.20171 -2.28129 0.96018 -0.06690 2.97825 3.13916 -0.09887 -0.16474 3.08038 2.80540 -0.23267 -1.77222 0.34478 2.30471 0.05890 2.17590 -2.14736 -3.04628 -0.92929 1.03064 -2.39325 1.72854 -0.33982 2.64609 0.48470 -1.58366 -0.53362 -2.69501 1.51982 1.02780 -1.06992 3.10926 -1.04273 -3.14046 1.03872 -3.08541 1.10005 -1.00396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.002760 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.258485e-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 2 2 3 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 2 9 3 4 5 26 9 13 13 22 23 13 24 25 10 11 12 14 15 16 17 18 19 20 21 2.2458 4.1268 1.8651 1.6382 1.6261 1.0033 1.31 1.3547 1.376 1.0176 1.0169 1.3513 1.0593 1.0216 1.5081 1.5126 1.5356 1.1147 1.1105 1.102 1.1034 1.1142 1.1034 1.1047 1.1043 -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|-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 A38 A39 A40 A41 A42 2 1 1 1 3 3 4 2 9 13 13 22 13 13 24 1 1 1 6 6 10 9 9 9 12 12 14 9 9 9 16 16 17 10 10 10 19 19 20 6 6 7 1 2 2 2 2 2 2 3 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 3 4 5 4 5 5 26 13 22 23 23 24 25 25 6 10 11 10 11 11 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 63.533 103.2818 114.171 111.9048 103.5474 107.6798 114.9517 104.2262 134.4854 118.2998 122.2447 119.3547 122.5404 120.8321 115.9475 89.77 115.3007 64.4104 119.0513 123.3948 117.5188 115.5275 105.0574 108.0354 109.9155 112.0703 105.5537 110.8955 112.6275 108.3115 110.0607 107.4277 107.3006 109.8188 111.7754 109.9818 108.2758 108.4366 108.471 116.2889 123.344 120.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 9 2 2 2 1 4 5 13 13 13 9 9 22 22 23 23 24 24 25 25 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 9 9 9 14 14 14 15 15 1 1 1 1 1 1 2 2 2 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 9 9 9 3 3 3 9 9 9 13 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 4 5 6 10 11 26 26 26 1 10 11 7 8 6 8 6 8 6 7 6 7 12 14 15 12 14 15 12 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -177.5962 -65.8954 66.8575 -98.1517 24.2072 134.1001 138.5246 19.2081 -102.949 -47.1239 -166.2447 11.5447 -130.7221 54.991 -3.8213 170.6616 179.8562 -5.6608 -9.4136 176.5089 160.7508 -13.3267 -101.5601 19.7307 132.0408 3.3619 124.6527 -123.0372 -174.5571 -53.2663 59.0438 -137.1662 98.9913 -19.5188 151.5599 27.7173 -90.7928 -30.6191 -154.4617 87.0283 58.8415 -61.3516 178.0994 -59.7933 -179.9864 59.4646 -176.8355 62.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 214.20179999999993 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0.00260 0.00429 -0.02195 -0.01848 0.01496 -0.03747 0.02787 -0.01953 0.02952 -0.00149 0.00223 0.01298 -0.01590 0.07592 0.44683 0.52905 -0.45887 -0.18321 1.10290 -0.70749 0.23737 -0.03072 0.14631 -0.21005 -0.08815 0.09053 -0.02363 -0.04508 -0.00595 0.04125 0.02216 -0.04335 -0.01202 -0.04345 -0.00498 0.03519 0.00764 0.03922 -0.07334 -0.00629 0.01236 -0.00458 0.04101 0.07374 -0.02575 -0.00263 0.03105 -0.18939 0.01531 -0.22710 0.05780 0.05991 0.01818 0.01340 0.07534 0.04234 -0.01698 -0.07390 -0.01900 0.03352 -0.09275 0.17255 -0.22686 0.01150 -0.17842 -0.22359 -0.11202 -0.08157 0.14134 -0.49182 0.04179 -0.14897 0.34603 0.61686 -0.71851 1.04219 0.48638 -0.37566 -0.88998 -0.34058 0.13990 -0.29328 -0.15801 -0.35622 0.41774 -0.15780 0.12189 0.02902 -0.02269 -0.03591 0.04750 -0.00895 0.05043 0.07680 -0.01235 0.12829 0.00981 -0.04603 0.03837 -0.13649 -0.04246 -0.05904 -0.00511 -0.06002 -0.06374 0.11405 0.13397 -0.01111 0.02619 0.01268 -0.10334 0.04239 0.00015 -0.01416 -0.00182 0.00301 0.00263 0.00126 -0.00084 0.00246 -0.05129 0.00614 -0.00096 -0.02229 0.00828 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74110 1.22725 0.97868 1.00710 1.07936 0.85685 1.79271 1.80925 1.79458 0.21152 0.20897 0.21159 0.62855 0.84137 0.64509 0.42801 0.87524 0.58903 0.74098 1.22748 0.97518 1.00740 1.17131 0.44380 1.79958 1.79830 1.79998 0.20792 0.20822 0.20816 0.74447 0.72795 0.74396 0.40953 0.38033 0.43449 1.13236 0.85939 0.94212 0.94653 1.19252 1.14474 1.12110 0.42445 0.44125 0.37336 1.13259 0.85900 0.96407 1.00187 1.12370 1.04814 1.21990 0.37301 0.32874 0.44224 1.13263 0.85893 0.96977 1.01259 1.14517 1.18901 1.04598 0.39661 0.41614 0.30987 1.15958 0.83050 0.86307 0.73033 0.96583 0.94233 1.07013 0.19088 -0.00107 0.27041 1.15902 0.83141 0.81694 0.72514 1.17138 1.01215 0.98630 0.47689 0.23381 0.23836 1.15902 0.83141 0.81878 0.70953 1.15649 1.02987 0.98655 0.46360 0.26926 0.22225 1.17455 0.81393 0.72456 0.70318 0.78949 0.87013 0.84946 0.07316 0.13132 0.12198 1.17430 0.81412 0.72799 0.59210 0.89950 0.85299 0.90684 0.15148 0.05977 0.12458 1.17422 0.81425 0.72512 0.69457 0.89361 0.92822 0.90057 0.17079 0.20876 0.19861 1.17421 0.81433 0.72570 0.68301 0.89310 0.91606 0.91587 0.16799 0.21476 0.21694 1.17440 0.81456 0.78619 0.15274 0.82342 0.89744 0.83155 0.11386 0.04059 0.09027 0.51607 0.23094 0.51614 0.27511 0.50732 0.22718 0.51699 0.27204 0.51208 0.24786 0.51119 0.23390 0.51845 0.27050 0.51449 0.26984 0.48807 0.17509 0.49874 0.20594 0.49197 0.17017 0.49803 0.20135 0.46886 0.12733 4.3070 -2.8991 3.9314 6.5123 -89.2286 -85.3957 -88.8857 -6.1836 -8.3740 -2.7367 -1.3919 2.4410 -1.0490 -6.1836 -8.3740 -2.7367 63.0373 -38.4567 -30.4706 66.5694 -49.2442 16.0319 24.4376 -16.4347 -6.5966 14.8126 -2060.6951 -1125.4151 -597.3545 -8.2723 -115.4053 -156.0957 -2.1893 -14.5759 -0.8249 -503.1383 -383.2067 -278.8632 -5.2056 -3.8404 -23.4794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.20179999999993 AuxInfo=1/0/N:12,11,10,9,13,7,8,6;3,4,5,1,2/E:(6,7);(2,3)/CRV:4.3,5.3,8.2;2.1,3.1,4.1/rA:26S1SOO1O1N2NNC3CCCC3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s9;s9;s10;s6s7s8;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245824 0.000000 3.232137 1.865050 0.000000 3.277266 1.638228 2.755656 0.000000 3.226907 1.626136 2.822206 2.752404 0.000000 4.324737 4.030285 5.839082 4.316427 3.393175 0.000000 5.484665 5.787282 7.451716 6.440445 4.956599 2.319416 0.000000 3.231008 3.969185 5.496421 4.954054 3.511840 2.381947 2.363326 0.000000 4.126827 3.716605 5.571327 3.540111 3.545362 1.309983 3.493708 3.167006 0.000000 4.962321 3.888022 5.580365 3.225516 3.701109 2.430854 4.688960 4.484845 1.508093 0.000000 3.731804 3.979187 5.770834 3.688945 4.345668 2.486986 4.168711 3.437776 1.512567 2.582656 0.000000 5.778010 4.337218 5.844119 3.922373 3.618438 2.817254 4.822356 4.931300 2.574610 1.535649 3.956054 0.000000 4.191249 4.448517 6.153419 5.111508 3.776768 1.354719 1.375962 1.351283 2.457320 3.754605 3.113906 4.092575 0.000000 4.494585 3.214090 4.778577 2.226429 3.409016 3.129773 5.447310 4.775224 2.095345 1.114744 2.731976 2.183371 4.333200 0.000000 5.777900 4.854233 6.517529 3.970675 4.801515 3.152016 5.235951 5.288863 2.131802 1.110505 2.822001 2.207484 4.454432 1.771936 0.000000 4.533066 4.616957 6.327054 3.942681 5.122458 3.336988 5.072446 4.537200 2.165933 2.692829 1.101997 4.202490 4.123633 2.761120 2.521205 0.000000 4.012439 4.717570 6.491415 4.669410 4.990559 2.706827 3.751225 3.194652 2.188537 3.495970 1.103433 4.745850 2.902549 3.797446 3.669841 1.807252 0.000000 2.749059 3.197748 4.885121 3.018399 3.902174 3.003701 4.693094 3.368331 2.142004 3.051488 1.114167 4.369240 3.460510 2.813482 3.497319 1.786400 1.786098 0.000000 5.290772 3.706509 5.102935 3.644303 2.706794 2.781120 4.681742 4.502868 2.831890 2.173658 4.228831 1.103428 3.861207 2.514563 3.112094 4.690351 4.987906 4.426207 0.000000 6.447292 5.217643 6.781866 4.947393 4.329705 2.796241 4.404271 5.042307 2.881268 2.199387 4.328144 1.104723 3.983686 3.115744 2.595094 4.603432 4.925709 4.933095 1.789551 0.000000 6.522389 4.853794 6.157260 4.178557 4.251689 3.908265 5.912967 5.990388 3.510059 2.176370 4.752332 1.104267 5.193345 2.515314 2.533970 4.809113 5.631237 5.113574 1.790994 1.792432 0.000000 6.252140 6.299713 8.005983 6.779532 5.379849 2.479914 1.017553 3.266363 3.604427 4.585303 4.464271 4.554440 2.063063 5.490089 5.007176 5.227590 4.134707 5.152286 4.567050 3.930427 5.593982 0.000000 5.831865 6.391026 7.961284 7.194895 5.574104 3.262967 1.016862 2.616761 4.410853 5.667673 4.917062 5.806967 2.102448 6.374041 6.223978 5.855316 4.357273 5.350961 5.592054 5.391602 6.899233 1.756098 0.000000 2.181108 3.077445 4.574181 4.129532 2.964858 2.681449 3.340016 1.059271 3.084968 4.296136 3.155080 4.889751 2.118461 4.338159 5.153230 4.234706 3.128768 2.761011 4.413663 5.227310 5.869949 4.166005 3.671161 0.000000 3.730466 4.668088 5.997958 5.818693 4.134804 3.284318 2.595237 1.021610 4.171738 5.477464 4.404969 5.815250 2.069956 5.773553 6.286399 5.501146 4.038659 4.298006 5.309874 5.855369 6.878560 3.586026 2.450961 1.764295 0.000000 3.976541 2.324815 1.003313 2.604583 3.287861 6.238776 8.043384 6.220667 5.824504 5.582090 6.054234 5.813398 6.734302 4.674290 6.445001 6.463174 6.889342 5.211967 5.153814 6.827181 5.949342 8.510453 8.635785 5.310801 6.808999 0.000000 0.7426701 0.4243116 0.3449561 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 30691 LenC2= 5756 LenP2D= 18176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.21D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1382.52422084699 -1381.97986081247 0.544360034517 -1382.79011402987 -0.810253217401 -1380.04985002229 2.740264007578 -1383.10672002894 -3.056870006648 -1383.19931119402 -0.092591165081 -1383.23885248253 -0.039541288514 -1383.24183308411 -0.002980601572 -1383.24273061076 -0.000897526654 -1383.24277707002 -0.000046459264 -1383.24278304450 -0.000005974474 -1383.24281491616 -0.000031871657 -1383.24281420191 0.000000714248 -1383.24281540542 -0.000001203517 -1383.24281543043 -0.000000025010 -1383.24281551163 -0.000000081194 -1383.24281551840 -0.000000006768 -1383.24281551890 -0.000000000500 -1383.24281551899 -0.000000000090 -1383.24281551895 0.000000000041 -1383.24281551895 -0.000000000009 -1383.24281552 21 1.380391820784e+03 -5.638654245903e+03 1.689040826352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69449153e+00 -1.14057841e+00 1.54671630e+00 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 16 16 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022879093 -0.004679524 0.086641504 0.033606801 -0.008865159 0.053862517 -0.038706677 -0.069813574 0.032395504 -0.108924744 0.136746043 -0.021984562 0.073702632 -0.070616507 -0.131170874 -0.021366140 0.023015168 -0.002020677 0.012422930 -0.008013354 -0.017749928 0.000213719 -0.010896130 0.023609429 0.045612704 0.015138041 -0.046207546 -0.001174486 0.004047134 -0.003828926 -0.005663430 0.008259173 0.018597516 0.004472920 -0.000800383 -0.000834112 0.002435205 -0.011936707 0.000045360 -0.005309966 -0.006002442 -0.002015787 -0.004422846 -0.000347077 0.006779640 0.000435130 -0.000627629 -0.007327482 0.000770127 -0.005425937 0.004182670 -0.002598286 0.004894939 0.002994048 0.002063022 -0.005281730 -0.002150482 0.006196287 0.003027930 0.004032306 -0.003044163 0.005739648 -0.002592121 -0.003688620 0.004663069 0.000537947 0.000193246 -0.001347888 -0.000055163 -0.003892269 0.001476525 -0.001178971 -0.000467104 -0.002987609 0.000782393 -0.005745085 0.000633979 0.004655798 0.136746043 0.033223039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1383.36064884227 -1383.36067018265 -0.000021340384 -1383.36066868640 0.000001496248 -1383.36067049196 -0.000001805557 -1383.36067047254 0.000000019419 -1383.36067056988 -0.000000097340 -1383.36067057711 -0.000000007227 -1383.36067057721 -0.000000000103 -1383.36067057728 -0.000000000064 -1383.36067057728 -0.000000000009 -1383.36067058 10 1.378497924589e+03 -5.477559712930e+03 1.610343348984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 -88.280642 -88.046444 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0.22661 0.48987 0.18686 0.47633 0.15543 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 25 26 S S O O O N N N C C C C C H H H H H H H H H H H H H -0.323722 0.865451 -0.558100 -0.584171 -0.538764 -0.043017 -0.608636 -0.536852 0.225585 -0.464820 -0.736403 -0.674446 0.274891 0.309784 0.222798 0.244786 0.228298 0.297398 0.270929 0.198279 0.216152 0.354799 0.336092 0.332184 0.323269 0.368238 0.00000 4.41333248e+00 -8.26091384e-02 -7.23296617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.2176 -0.2100 -1.8384 11.3692 -77.5265 -84.2094 -101.8165 -18.8537 1.2328 4.4639 10.3243 3.6413 -13.9657 -18.8537 1.2328 4.4639 100.6931 8.1647 -117.0003 71.5282 0.6649 -70.3248 36.0777 23.7052 -45.3341 6.9281 -1913.8149 -1114.0006 -970.8461 -320.7553 120.9755 -164.7422 179.9265 250.0573 182.1881 -552.0082 -545.5827 -379.1566 108.5119 90.8078 -32.4120 0 -1383.3606706 8.387E-9 2.296E-5 7.6758777,2.7072503,-10.3831279,-14.0172637,0.9165669,3.3187794 C01 [X(C5H13N3O3S2)] 4.4133325 -0.0826091 -0.7232966 @ -0.000000076 0.000014862 -0.000009696 0.000010608 -0.000096547 -0.000020933 0.000024862 0.000008435 0.000007270 -0.000002998 0.000096028 0.000014375 -0.000009094 0.000001473 0.000034764 0.000011173 -0.000032637 0.000074642 -0.000001784 0.000001868 -0.000012115 -0.000039833 -0.000007965 0.000018670 0.000000337 -0.000004668 -0.000067720 -0.000001281 -0.000000499 -0.000022849 -0.000017327 0.000008852 0.000018777 -0.000000468 -0.000008753 -0.000000899 -0.000021613 0.000032722 0.000002932 0.000011887 0.000000462 0.000004300 -0.000001758 -0.000000672 -0.000003989 0.000006525 0.000003755 -0.000008636 0.000009975 0.000008747 -0.000007167 0.000005685 0.000005294 -0.000001263 -0.000001064 -0.000000482 0.000000998 0.000001279 -0.000009984 -0.000008955 0.000000397 -0.000006016 -0.000007998 -0.000003344 -0.000009062 -0.000003632 -0.000003239 -0.000003100 0.000009953 0.000029588 -0.000006768 -0.000027987 -0.000007051 0.000005400 0.000010801 -0.000001386 -0.000000746 0.000006358 214.20179999999993 AuxInfo=1/0/N:12,11,10,9,13,7,8,6;3,4,5,1,2/E:(6,7);(2,3)/CRV:4.3,5.3,8.2;2.1,3.1,4.1/rA:26S1SOO1O1N2NNC3CCCC3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s9;s9;s10;s6s7s8;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000044659 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C5H13N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.20179999999993 0 1 AuxInfo=1/0/N:12,11,10,9,13,7,8,6;3,4,5,1,2/E:(6,7);(2,3)/CRV:4.3,5.3,8.2;2.1,3.1,4.1/rA:26S1SOO1O1N2NNC3CCCC3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s9;s9;s10;s6s7s8;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6925.inp" -scrdir="/scratch/" chk=000044659-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 000044659 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 32 32 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 1 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 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| 0.000215 0.000054 0.125741 0.032772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.676456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.3577617451 172 388 172 60 60 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 26 26 26 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 0 0 214.20179999999993 AuxInfo=1/0/N:12,11,10,9,13,7,8,6;3,4,5,1,2/E:(6,7);(2,3)/CRV:4.3,5.3,8.2;2.1,3.1,4.1/rA:26S1SOO1O1N2NNC3CCCC3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s9;s9;s10;s6s7s8;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245825 0.000000 3.232138 1.865050 0.000000 3.277266 1.638227 2.755656 0.000000 3.226907 1.626136 2.822207 2.752404 0.000000 4.324738 4.030285 5.839082 4.316426 3.393175 0.000000 5.484664 5.787282 7.451716 6.440445 4.956599 2.319417 0.000000 3.231008 3.969185 5.496421 4.954053 3.511840 2.381947 2.363326 0.000000 4.126827 3.716604 5.571327 3.540110 3.545362 1.309982 3.493708 3.167006 0.000000 4.962321 3.888022 5.580365 3.225515 3.701108 2.430854 4.688961 4.484846 1.508093 0.000000 3.731803 3.979186 5.770833 3.688944 4.345667 2.486986 4.168711 3.437776 1.512567 2.582656 0.000000 5.778010 4.337218 5.844120 3.922373 3.618438 2.817254 4.822356 4.931300 2.574610 1.535650 3.956054 0.000000 4.191248 4.448517 6.153419 5.111507 3.776767 1.354719 1.375962 1.351283 2.457319 3.754605 3.113906 4.092575 0.000000 4.494585 3.214089 4.778576 2.226428 3.409016 3.129774 5.447310 4.775224 2.095345 1.114744 2.731975 2.183372 4.333200 0.000000 5.777900 4.854232 6.517529 3.970674 4.801515 3.152016 5.235952 5.288863 2.131802 1.110504 2.822001 2.207484 4.454432 1.771936 0.000000 4.533066 4.616957 6.327054 3.942680 5.122458 3.336988 5.072446 4.537200 2.165933 2.692829 1.101997 4.202491 4.123633 2.761120 2.521204 0.000000 4.012439 4.717570 6.491415 4.669410 4.990559 2.706827 3.751225 3.194652 2.188538 3.495970 1.103433 4.745851 2.902549 3.797446 3.669841 1.807253 0.000000 2.749059 3.197749 4.885121 3.018400 3.902174 3.003702 4.693094 3.368331 2.142004 3.051488 1.114166 4.369240 3.460510 2.813483 3.497319 1.786400 1.786098 0.000000 5.290772 3.706508 5.102935 3.644303 2.706793 2.781120 4.681742 4.502869 2.831890 2.173658 4.228831 1.103428 3.861207 2.514563 3.112094 4.690351 4.987907 4.426207 0.000000 6.447292 5.217643 6.781866 4.947392 4.329704 2.796241 4.404271 5.042307 2.881268 2.199388 4.328144 1.104722 3.983686 3.115745 2.595094 4.603432 4.925709 4.933096 1.789551 0.000000 6.522389 4.853793 6.157260 4.178557 4.251688 3.908264 5.912967 5.990387 3.510058 2.176369 4.752332 1.104267 5.193345 2.515315 2.533970 4.809112 5.631236 5.113574 1.790994 1.792432 0.000000 6.252140 6.299713 8.005984 6.779532 5.379849 2.479914 1.017553 3.266363 3.604427 4.585303 4.464271 4.554440 2.063063 5.490090 5.007177 5.227591 4.134707 5.152286 4.567050 3.930427 5.593982 0.000000 5.831864 6.391026 7.961283 7.194894 5.574104 3.262967 1.016861 2.616761 4.410852 5.667673 4.917061 5.806966 2.102448 6.374041 6.223977 5.855316 4.357272 5.350961 5.592055 5.391602 6.899232 1.756098 0.000000 2.181108 3.077446 4.574181 4.129532 2.964857 2.681449 3.340016 1.059270 3.084967 4.296136 3.155079 4.889751 2.118461 4.338159 5.153229 4.234706 3.128767 2.761011 4.413663 5.227309 5.869949 4.166005 3.671160 0.000000 3.730466 4.668088 5.997958 5.818693 4.134803 3.284318 2.595237 1.021610 4.171738 5.477464 4.404969 5.815250 2.069956 5.773553 6.286399 5.501147 4.038659 4.298006 5.309874 5.855369 6.878560 3.586026 2.450961 1.764295 0.000000 3.976542 2.324815 1.003313 2.604583 3.287861 6.238776 8.043384 6.220667 5.824504 5.582090 6.054233 5.813399 6.734302 4.674290 6.445001 6.463174 6.889342 5.211968 5.153814 6.827181 5.949342 8.510453 8.635785 5.310801 6.808999 0.000000 C5H13N3O3S2 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 0 0 214.20179999999993 AuxInfo=1/0/N:12,11,10,9,13,7,8,6;3,4,5,1,2/E:(6,7);(2,3)/CRV:4.3,5.3,8.2;2.1,3.1,4.1/rA:26S1SOO1O1N2NNC3CCCC3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s9;s9;s10;s6s7s8;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7426701 0.4243116 0.3449561 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= 30691 LenC2= 5756 LenP2D= 18176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.21D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1382.71099271416 -1382.75549250334 -0.044499789186 -1379.30751445863 3.447978044711 -1382.87568792037 -3.568173461739 -1382.86555177147 0.010136148903 -1383.30845862877 -0.442906857299 -1383.34561658131 -0.037157952546 -1383.34681975339 -0.001203172081 -1383.35858367743 -0.011763924036 -1383.35933754000 -0.000753862569 -1383.35951873316 -0.000181193167 -1383.35985238724 -0.000333654071 -1383.36020854411 -0.000356156872 -1383.36036241883 -0.000153874717 -1383.36038330070 -0.000020881871 -1383.36038720630 -0.000003905606 -1383.36063638552 -0.000249179221 -1383.36063673376 -0.000000348231 -1383.36063652899 0.000000204763 -1383.36063674216 -0.000000213171 -1383.36063678128 -0.000000039116 -1383.36063678159 -0.000000000307 -1383.36063678239 -0.000000000799 -1383.36063678246 -0.000000000075 -1383.36063678248 -0.000000000017 -1383.36063678252 -0.000000000036 -1383.36063678 26 1.378498235525e+03 -5.477560292016e+03 1.610343657962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281425. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.30D-15 1.23D-09 XBig12= 4.70D+02 1.08D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.30D-15 1.23D-09 XBig12= 3.98D+02 3.22D+00. 78 vectors produced by pass 2 Test12= 8.30D-15 1.23D-09 XBig12= 3.15D+00 2.53D-01. 78 vectors produced by pass 3 Test12= 8.30D-15 1.23D-09 XBig12= 2.48D-03 4.76D-03. 51 vectors produced by pass 4 Test12= 8.30D-15 1.23D-09 XBig12= 3.52D-07 7.66D-05. 9 vectors produced by pass 5 Test12= 8.30D-15 1.23D-09 XBig12= 3.08D-11 4.98D-07. 3 vectors produced by pass 6 Test12= 8.30D-15 1.23D-09 XBig12= 3.14D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.761 -9.441 154.810 -7.059 -1.382 108.669 284.174 -16.219 372.110 -33.019 -18.895 256.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166.300S 2017-05-11T03:40:13.000+02:00 -88.28063 -88.04644 -18.76801 -18.75032 -18.74948 -14.07550 -14.05824 -14.04394 -10.08050 -10.01011 -9.91523 -9.91102 -9.88040 -7.87019 -7.64548 -5.88966 -5.88892 -5.88767 -5.67461 -5.65790 -5.65644 -0.96604 -0.96270 -0.88233 -0.87904 -0.85750 -0.85534 -0.74193 -0.67937 -0.65060 -0.64799 -0.59125 -0.57252 -0.55503 -0.54459 -0.50968 -0.47596 -0.44576 -0.44141 -0.43843 -0.42506 -0.39651 -0.39168 -0.38616 -0.37902 -0.37629 -0.33373 -0.32604 -0.31641 -0.31439 -0.29745 -0.27846 -0.25328 -0.24671 -0.24172 -0.22946 -0.22780 -0.21558 -0.19155 -0.18233 -0.11722 -0.10548 -0.05400 -0.04584 0.00280 0.00634 0.03174 0.05104 0.06766 0.07930 0.08627 0.09856 0.11843 0.12259 0.12662 0.14084 0.14617 0.15056 0.17651 0.18371 0.19603 0.19674 0.20451 0.22317 0.23251 0.23843 0.24999 0.27198 0.28264 0.29344 0.30324 0.32461 0.33284 0.33812 0.35435 0.37542 0.38938 0.40283 0.42148 0.44892 0.44999 0.46971 0.47877 0.48357 0.49766 0.50163 0.50916 0.53067 0.53798 0.57977 0.59790 0.60851 0.62743 0.64076 0.65782 0.67406 0.67889 0.69673 0.72282 0.72850 0.75006 0.76327 0.78812 0.80021 0.82386 0.82570 0.84319 0.86445 0.87175 0.88596 0.92521 0.94071 0.94679 0.96197 1.01760 1.04905 1.05828 1.09454 1.11670 1.13317 1.14440 1.15700 1.20899 1.23536 1.23648 1.30769 1.31963 1.36418 1.44502 1.46896 1.61698 5.04298 5.06348 5.07383 5.16194 5.16853 5.20619 7.13237 7.35310 22.33192 22.41383 22.58860 22.61424 22.66664 31.36564 31.44960 31.49714 41.37798 41.40493 41.48959 191.32555 191.56870 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 25 26 S S O O O N N N C C C C C H H H H H H H H H H H H H -0.323812 0.865482 -0.558099 -0.584195 -0.538794 -0.043190 -0.608715 -0.536914 0.225765 -0.464741 -0.736466 -0.674512 0.275075 0.309754 0.222792 0.244794 0.228304 0.297417 0.270932 0.198283 0.216161 0.354789 0.336091 0.332275 0.323282 0.368241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O O N N N C C C C C -0.323812 0.865482 -0.189858 -0.584195 -0.538794 -0.043190 0.082165 0.118643 0.225765 0.067805 0.034050 0.010864 0.275075 0.00000 4.43457835e+00 -5.46067270e-01 2.13860440e-01 1.53761117e+02 -9.44133636e+00 1.54809544e+02 -7.05857850e+00 -1.38176648e+00 1.08668851e+02 -9.0597 0.0019 0.0022 0.0026 3.2881 8.6189 29.5557 40.8789 51.9755 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 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|A|A|A|A|A|A 29.0934 40.6999 51.9296 63.8471 84.7899 86.9288 101.7189 109.4942 117.8775 136.4618 138.8891 169.3862 194.8244 217.8311 226.4894 231.8160 281.1458 283.9722 326.2398 363.0110 398.5091 429.6637 445.5576 451.0283 517.6574 535.8118 545.5361 572.6167 605.2385 679.2018 720.8413 764.4254 806.4570 863.4513 906.0797 909.4837 979.7010 1003.5064 1031.3972 1053.8204 1066.4447 1070.9453 1108.2177 1127.0347 1204.5201 1268.6595 1368.4822 1394.7980 1396.4429 1427.1146 1434.6026 1462.3356 1469.2315 1483.2228 1501.1781 1549.2961 1627.5509 1652.9139 1713.4805 2883.6536 2910.9020 2925.0737 2987.7604 2992.9356 3049.5141 3087.2746 3099.7049 3112.5008 3459.5865 3553.2759 3569.9554 3700.4000 7.0307 11.2597 7.2099 3.1469 2.2364 4.1415 2.5966 2.7388 4.4068 1.6992 1.6264 2.5634 5.3477 3.0522 3.2290 1.3102 10.7909 18.5692 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