Gaussian 09 GINC-KIMIK2027 CBGUSER 000171336 EM64L-G09RevD.01 24-Sep-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 204.16219999999993 0 1 AuxInfo=1/0/N:14,9,13,11,10,7,8,12,6,5,4,2,3,1/CRV:1.3,3.3,7.3,8.3,10.2,11.1/rA:26SOOO1N2NCC3CCCC3C3C3HHHHHHHHHHHH/rB:;;;s3;;s2;s1s5s7;s7;s1s2;s6;s3s4s6;s11;s13;s7;s9;s9;s9;s10;s10;s11;s11;s6;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20316.inp" -scrdir="/scratch/" chk=000171336.chk nprocshared=4 mem=7500MB #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 000171336 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 1 1 2 2 3 3 4 5 6 6 6 7 7 7 9 9 9 10 10 11 11 11 13 13 14 14 8 10 7 10 5 12 12 8 11 12 23 8 9 15 16 17 18 19 20 13 21 22 14 24 25 26 1.739 1.8067 1.4314 1.4292 1.4019 1.3683 1.2273 1.2872 1.4445 1.3798 1.0156 1.5039 1.521 1.0949 1.0946 1.0949 1.0955 1.0944 1.0931 1.4978 1.0948 1.0958 1.338 1.0871 1.0844 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 8 7 5 3 11 11 12 2 2 2 8 8 9 1 1 5 7 7 7 16 16 17 1 1 1 2 2 19 6 6 6 13 13 21 3 3 4 11 11 14 13 13 25 1 2 3 5 6 6 6 7 7 7 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 13 13 13 14 14 14 10 10 12 8 12 23 23 8 9 15 9 15 15 5 7 7 16 17 18 17 18 18 2 19 20 19 20 20 13 21 22 21 22 22 4 6 6 14 24 24 25 26 26 90.0264 110.2709 108.9568 108.5077 123.4759 118.3604 118.1587 107.4385 110.5296 108.0251 111.5021 109.4384 109.8145 123.3079 112.2791 124.4106 111.128 110.4121 111.624 108.8158 107.8208 106.888 109.049 110.1346 110.7991 109.1033 108.9343 108.7902 111.6129 107.2821 108.9196 109.4069 111.5501 107.9094 125.066 109.5146 125.4192 123.9829 117.4138 118.6005 120.4312 121.5287 118.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 8 8 8 10 10 10 7 7 7 12 5 5 3 3 12 12 12 23 23 23 11 11 23 23 2 2 9 9 15 15 2 2 2 8 8 8 15 15 15 6 6 21 21 22 22 11 11 24 24 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 8 8 10 10 10 7 7 7 10 10 10 5 12 12 8 8 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 5 7 2 19 20 8 9 15 1 19 20 8 4 6 1 7 13 21 22 13 21 22 3 4 3 4 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 14 24 14 24 14 24 25 26 25 26 178.4784 -0.9747 19.8674 -99.8263 139.7594 33.277 -88.5851 151.2494 -34.6117 85.7183 -155.6493 179.9956 0.1333 179.9962 0.6126 179.9992 -90.0057 150.1554 33.5986 89.1681 -30.6708 -147.2276 -179.8637 -0.0014 0.961 -179.1767 -17.9273 162.6268 103.3265 -76.1195 -134.9795 45.5746 -177.4691 -56.6225 62.1251 63.0939 -176.0595 -57.312 -58.3821 62.4646 -178.7879 119.2018 -61.4134 -122.2195 57.1653 -2.9007 176.4841 179.7043 -0.3774 0.3263 -179.7554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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= 31704 LenC2= 5514 LenP2D= 17879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.96D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00244 0.00476 0.00750 0.01213 0.01303 0.01388 0.01622 0.01659 0.01703 0.01972 0.02908 0.03011 0.04565 0.04931 0.05128 0.05561 0.05858 0.06071 0.06598 0.06736 0.07603 0.08061 0.09486 0.10164 0.10218 0.11572 0.13307 0.15467 0.15817 0.15907 0.15967 0.15995 0.16046 0.16060 0.16147 0.18454 0.19417 0.21326 0.22062 0.22262 0.22801 0.24591 0.24984 0.25303 0.26410 0.29006 0.30739 0.31348 0.32748 0.33851 0.34195 0.34243 0.34253 0.34287 0.34298 0.34365 0.34563 0.34894 0.35342 0.35488 0.36145 0.36565 0.39027 0.39363 0.45133 0.46816 0.48057 0.50928 0.58519 0.79869 0.91989 RFO step: Lambda=-1.45997397D-08. 1 2 3 0.00209687 0.00000200 0.00000000 0.00000126 0.00000005 0.00000005 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 R26 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 A43 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 3.45194 3.66239 2.79827 2.72034 2.78060 2.74406 2.34896 2.46514 2.79090 2.60079 1.92861 2.90753 2.91025 2.08080 2.08559 2.08482 2.08684 2.08635 2.07493 2.87383 2.09204 2.08423 2.56083 2.07961 2.07098 2.07239 1.52987 1.91762 1.95386 1.91281 2.11388 2.10223 2.06140 1.84948 1.96712 1.83318 1.95225 1.92264 1.93391 2.24807 1.96228 2.07281 1.90667 1.91643 1.95170 1.90102 1.88417 1.90299 1.86399 1.86597 1.90389 1.97600 1.88981 1.96066 1.97291 1.88129 1.87671 1.92561 1.91934 1.88519 2.19967 1.85012 2.23331 2.16301 2.02850 2.09167 2.12316 2.11947 2.04049 3.13691 0.00374 0.41063 -1.70957 2.44945 0.74434 -1.39628 2.77968 -0.74522 1.30373 -2.79335 3.12766 -0.02776 3.10102 -0.03308 3.09964 -1.61837 2.53193 0.50340 1.40679 -0.72609 -2.75463 3.06073 -0.09400 0.03292 -3.12180 -0.40330 2.74578 1.74674 -1.38738 -2.37739 0.77169 -3.07205 -0.98831 1.12650 1.12922 -3.07022 -0.95541 -1.02349 1.06026 -3.10812 2.06283 -1.07577 -2.11248 1.03211 -0.03474 3.10985 3.13851 -0.01608 -0.00618 3.12241 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00019 -0.00003 -0.00009 -0.00002 0.00020 -0.00006 0.00005 -0.00008 -0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00006 0.00003 -0.00002 0.00004 0.00003 0.00000 0.00003 0.00000 0.00001 0.00005 0.00008 -0.00007 -0.00011 0.00007 -0.00001 -0.00002 -0.00001 -0.00004 0.00007 -0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00007 0.00006 0.00004 0.00004 -0.00024 0.00007 0.00000 0.00010 -0.00005 -0.00001 -0.00010 0.00000 -0.00010 0.00009 0.00011 -0.00006 -0.00005 -0.00005 0.00006 -0.00001 0.00012 0.00014 -0.00022 -0.00033 -0.00012 -0.00015 -0.00011 -0.00009 0.00024 0.00039 0.00013 -0.00066 -0.00124 -0.00117 -0.00023 -0.00025 -0.00007 -0.00005 0.00002 0.00037 0.00040 0.00047 -0.00012 -0.00005 -0.00055 -0.00048 -0.00002 0.00000 -0.00007 -0.00006 -0.00011 -0.00009 0.00004 0.00004 0.00001 0.00008 0.00008 0.00006 0.00007 0.00007 0.00005 0.00205 0.00183 0.00206 0.00183 0.00189 0.00166 -0.00036 -0.00015 -0.00013 0.00008 0.00003 0.00009 0.00002 0.00004 0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00008 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00005 0.00003 -0.00002 0.00004 0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 0.00009 0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00002 0.00006 0.00010 -0.00003 -0.00001 -0.00008 0.00011 0.00008 0.00006 -0.00004 -0.00007 0.00002 -0.00019 -0.00049 -0.00039 0.00005 0.00001 0.00029 0.00033 0.00032 0.00054 0.00059 0.00058 -0.00012 -0.00002 -0.00037 -0.00027 -0.00015 -0.00012 -0.00014 -0.00010 -0.00008 -0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00083 0.00093 0.00081 0.00091 0.00079 0.00088 0.00018 -0.00020 0.00009 -0.00030 -0.00010 -0.00010 -0.00001 -0.00006 -0.00002 0.00027 -0.00006 0.00004 -0.00008 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00003 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00007 -0.00003 0.00007 0.00003 -0.00004 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00006 0.00005 0.00001 0.00002 0.00001 -0.00014 0.00010 -0.00001 0.00011 -0.00011 -0.00001 -0.00009 -0.00003 -0.00010 0.00013 0.00010 -0.00010 -0.00001 -0.00004 0.00006 -0.00003 0.00019 0.00024 -0.00025 -0.00034 -0.00020 -0.00004 -0.00003 -0.00003 0.00021 0.00032 0.00016 -0.00086 -0.00173 -0.00156 -0.00018 -0.00024 0.00021 0.00029 0.00034 0.00091 0.00099 0.00104 -0.00024 -0.00007 -0.00092 -0.00076 -0.00017 -0.00012 -0.00021 -0.00016 -0.00018 -0.00014 0.00006 0.00006 0.00004 0.00010 0.00009 0.00008 0.00006 0.00006 0.00004 0.00289 0.00276 0.00287 0.00274 0.00268 0.00255 -0.00018 -0.00035 -0.00005 -0.00021 3.45185 3.66229 2.79825 2.72029 2.78059 2.74433 2.34891 2.46518 2.79083 2.60076 1.92861 2.90751 2.91027 2.08080 2.08560 2.08483 2.08686 2.08639 2.07495 2.87380 2.09208 2.08425 2.56082 2.07962 2.07098 2.07240 1.52990 1.91765 1.95379 1.91277 2.11396 2.10226 2.06136 1.84946 1.96709 1.83320 1.95227 1.92266 1.93392 2.24808 1.96228 2.07280 1.90669 1.91643 1.95169 1.90101 1.88417 1.90298 1.86405 1.86602 1.90390 1.97602 1.88983 1.96052 1.97302 1.88128 1.87682 1.92550 1.91933 1.88509 2.19965 1.85003 2.23344 2.16311 2.02840 2.09167 2.12312 2.11953 2.04046 3.13710 0.00398 0.41038 -1.70991 2.44925 0.74430 -1.39631 2.77965 -0.74502 1.30405 -2.79319 3.12680 -0.02949 3.09946 -0.03326 3.09940 -1.61816 2.53222 0.50374 1.40770 -0.72511 -2.75358 3.06049 -0.09407 0.03200 -3.12256 -0.40346 2.74566 1.74652 -1.38754 -2.37757 0.77155 -3.07199 -0.98825 1.12654 1.12932 -3.07013 -0.95533 -1.02342 1.06031 -3.10808 2.06571 -1.07301 -2.10961 1.03485 -0.03206 3.11240 3.13833 -0.01643 -0.00623 3.12220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.009378 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.220018e-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 R26 1 1 2 2 3 3 4 5 6 6 6 7 7 7 9 9 9 10 10 11 11 11 13 13 14 14 8 10 7 10 5 12 12 8 11 12 23 8 9 15 16 17 18 19 20 13 21 22 14 24 25 26 1.8267 1.9381 1.4808 1.4395 1.4714 1.4521 1.243 1.3045 1.4769 1.3763 1.0206 1.5386 1.54 1.1011 1.1036 1.1032 1.1043 1.1041 1.098 1.5208 1.1071 1.1029 1.3551 1.1005 1.0959 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 8 7 5 3 11 11 12 2 2 2 8 8 9 1 1 5 7 7 7 16 16 17 1 1 1 2 2 19 6 6 6 13 13 21 3 3 4 11 11 14 13 13 25 1 2 3 5 6 6 6 7 7 7 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 13 13 13 14 14 14 10 10 12 8 12 23 23 8 9 15 9 15 15 5 7 7 16 17 18 17 18 18 2 19 20 19 20 20 13 21 22 21 22 22 4 6 6 14 24 24 25 26 26 87.6549 109.8717 111.9478 109.5958 121.1165 120.4491 118.1093 105.9675 112.7078 105.0338 111.8556 110.1593 110.805 128.8048 112.4302 118.7633 109.2441 109.8036 111.824 108.9207 107.9548 109.0331 106.7986 106.9125 109.0851 113.2164 108.2784 112.3377 113.0396 107.7899 107.5276 110.3293 109.97 108.0133 126.032 106.0042 127.9591 123.9313 116.2244 119.844 121.648 121.4366 116.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 10 10 8 8 8 10 10 10 7 7 7 12 5 5 3 3 12 12 12 23 23 23 11 11 23 23 2 2 9 9 15 15 2 2 2 8 8 8 15 15 15 6 6 21 21 22 22 11 11 24 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 8 8 10 10 10 7 7 7 10 10 10 5 12 12 8 8 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 5 7 2 19 20 8 9 15 1 19 20 8 4 6 1 7 13 21 22 13 21 22 3 4 3 4 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 14 24 14 24 14 24 25 26 25 179.7319 0.214 23.5275 -97.9514 140.3431 42.6475 -80.0008 159.2639 -42.698 74.6985 -160.0471 179.2017 -1.5907 177.6754 -1.8952 177.5965 -92.7259 145.069 28.8427 80.6029 -41.6021 -157.8285 175.367 -5.3857 1.8864 -178.8662 -23.1072 157.3213 100.0806 -79.4909 -136.2142 44.2144 -176.0157 -56.626 64.5438 64.6998 -175.9105 -54.7408 -58.6414 60.7483 -178.0819 118.1913 -61.6368 -121.0362 59.1357 -1.9907 178.1812 179.8235 -0.9212 -0.3543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.16219999999993 AuxInfo=1/0/N:14,9,13,11,10,7,8,12,6,5,4,2,3,1/CRV:1.3,3.3,7.3,8.3,10.2,11.1/rA:26SOOO1N2NCC3CCCC3C3C3HHHHHHHHHHHH/rB:;;;s3;;s2;s1s5s7;s7;s1s2;s6;s3s4s6;s11;s13;s7;s9;s9;s9;s10;s10;s11;s11;s6;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.644251 0.000000 2.690043 4.489946 0.000000 4.896324 6.113777 2.303900 0.000000 2.671962 3.583013 1.401897 2.549141 0.000000 4.660863 6.718365 2.244413 2.317917 3.481011 0.000000 2.696090 1.431426 3.643174 4.924291 2.471137 5.870440 0.000000 1.739003 2.366643 2.183523 3.828624 1.287185 4.427481 1.503910 0.000000 3.611685 2.426849 4.372329 5.380019 3.191704 6.492137 1.521030 2.500434 0.000000 1.806676 1.429175 4.286042 6.279527 3.780634 6.399800 2.347141 2.508208 3.127877 0.000000 6.105353 8.108357 3.627556 2.895082 4.737113 1.444531 7.187268 5.790262 7.739600 7.838785 0.000000 4.057014 5.722806 1.368303 1.227258 2.254741 1.379783 4.718689 3.377681 5.312300 5.634370 2.487820 0.000000 6.806127 8.691924 4.394319 3.545641 5.425145 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1.67420 0.24268 0.90821 -0.04334 0.06360 0.11553 -0.00022 -0.00139 0.00015 -0.00073 -0.05168 -0.01367 0.01923 0.00002 0.00142 -0.06291 -0.00421 0.05931 -0.01649 0.00467 0.00160 -0.00094 -0.01184 -0.00016 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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 0.74105 1.22734 0.97761 1.00735 1.09414 0.80395 1.79282 1.79534 1.80936 0.21101 0.21087 0.20869 0.63862 0.66668 0.84575 0.33158 0.43201 0.86300 1.13234 0.85940 0.94619 0.89018 1.19420 0.98352 1.26001 0.39525 0.14774 0.40030 1.13239 0.85920 0.95916 0.89628 0.99517 1.13933 1.29281 0.19430 0.34174 0.46675 1.13249 0.85921 0.97598 0.83382 1.28275 1.05050 1.06598 0.42507 0.22100 0.38342 1.16008 0.82982 0.92505 0.78230 0.86693 1.01512 0.93284 -0.03764 0.13184 0.25080 1.15907 0.83126 0.82270 0.67349 0.96024 0.98124 1.19907 0.10472 0.15260 0.47805 1.17437 0.81403 0.74998 0.51157 0.78842 0.84727 0.95026 0.03083 -0.00325 0.14818 1.17437 0.81392 0.77670 0.51422 0.93094 0.86304 0.82224 0.05079 0.13751 0.26995 1.17420 0.81433 0.72966 0.67092 0.93455 0.91398 0.88713 0.22163 0.19734 0.13912 1.17432 0.81414 0.74171 0.75213 0.87154 0.82690 0.93897 0.10106 0.13255 0.24136 1.17424 0.81425 0.73608 0.65572 0.77316 0.97898 0.92323 0.05686 0.24896 0.12344 1.17440 0.81437 0.80316 0.08258 0.82658 0.87969 0.80921 0.10671 0.07991 0.14319 1.17447 0.81416 0.76509 0.40664 0.79964 0.93105 0.86040 0.16127 0.07904 0.02244 1.17445 0.81427 0.76078 0.56238 0.80200 0.92870 0.89040 0.22399 0.16046 0.23437 0.51617 0.20734 0.50935 0.24026 0.51171 0.24211 0.51378 0.26452 0.51746 0.21803 0.51477 0.20329 0.51782 0.25741 0.51181 0.23614 0.49619 0.18895 0.52079 0.25773 0.51811 0.26246 0.51653 0.25038 -0.8080 3.3597 -1.7089 3.8550 -76.0057 -87.1031 -89.0996 5.3040 3.3554 -0.8360 8.0638 -3.0336 -5.0302 5.3040 3.3554 -0.8360 51.6705 -16.7360 7.3932 0.1152 9.8366 -19.4093 27.1334 -11.7921 2.7968 -1.4193 -5489.4740 -667.4250 -290.5445 -28.0885 127.6401 66.4208 1.9961 -21.9631 0.7365 -889.6192 -921.7771 -158.5373 -4.8212 -29.4388 29.6491 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 0 204.16219999999993 AuxInfo=1/0/N:14,9,13,11,10,7,8,12,6,5,4,2,3,1/CRV:1.3,3.3,7.3,8.3,10.2,11.1/rA:26SOOO1N2NCC3CCCC3C3C3HHHHHHHHHHHH/rB:;;;s3;;s2;s1s5s7;s7;s1s2;s6;s3s4s6;s11;s13;s7;s9;s9;s9;s10;s10;s11;s11;s6;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.727810 0.000000 2.943323 4.638308 0.000000 5.251603 6.321455 2.403576 0.000000 2.832862 3.600340 1.471433 2.756990 0.000000 4.911615 6.883991 2.259360 2.354523 3.590609 0.000000 2.801578 1.480780 3.730949 5.097717 2.449610 5.972394 0.000000 1.826689 2.411116 2.270319 4.048168 1.304498 4.529480 1.538596 0.000000 3.691717 2.514972 4.449977 5.587080 3.203121 6.572784 1.540038 2.550132 0.000000 1.938053 1.439542 4.572749 6.632357 3.911367 6.716293 2.390428 2.608280 3.124167 0.000000 6.383759 8.296397 3.676408 2.919839 4.892056 1.476882 7.325913 5.934422 7.882744 8.184527 0.000000 4.393618 5.930804 1.452093 1.243018 2.422992 1.376276 4.870498 3.555997 5.464697 5.994904 2.485182 0.000000 7.029387 8.868723 4.459707 3.672475 5.624958 2.500385 8.008520 6.633953 8.780587 8.823558 1.520765 3.354152 0.000000 7.954761 9.513459 5.289986 3.993492 6.238087 3.564726 8.588681 7.338140 9.381311 9.644306 2.539651 4.067453 1.355133 0.000000 3.643897 2.061800 4.076042 5.020670 2.676333 6.225946 1.101110 2.178863 2.188329 3.277930 7.480259 5.012098 8.033928 8.449648 0.000000 4.260801 3.452418 4.270861 4.970793 3.010998 6.214363 2.170289 2.826043 1.103649 4.080969 7.412915 5.036243 8.376387 8.899634 2.509080 0.000000 4.543889 2.749695 5.502604 6.531747 4.192510 7.641411 2.177180 3.500961 1.103241 3.559150 8.935500 6.495319 9.795988 10.337918 2.530886 1.795777 0.000000 3.451440 2.841583 4.541934 5.948137 3.557795 6.595908 2.203565 2.786977 1.104310 2.922495 7.947433 5.647258 8.946366 9.679626 3.114985 1.785765 1.797572 0.000000 2.493973 2.131725 5.023659 7.057842 4.372631 7.122000 2.806860 3.122877 2.969154 1.104051 8.591363 6.425155 9.380428 10.253632 3.818634 3.958053 3.342802 2.428399 0.000000 2.520565 2.066246 5.319260 7.447322 4.779282 7.377430 3.314736 3.501825 4.155588 1.098005 8.837486 6.750857 9.353672 10.186097 4.040443 5.138865 4.457658 3.977829 1.829211 0.000000 6.828896 8.944070 4.323172 3.855109 5.628537 2.099009 8.013986 6.578805 8.475968 8.683917 1.107061 3.304308 2.169818 3.260468 8.280864 8.023985 9.555821 8.411902 9.003134 9.326922 0.000000 6.843390 8.509279 3.968804 2.550232 4.955565 2.092549 7.394416 6.124059 7.819670 8.533812 1.102928 2.583652 2.162143 2.655594 7.467182 7.211992 8.837921 7.957379 8.895850 9.276027 1.788071 0.000000 4.453831 6.715996 2.311539 3.226200 3.777032 1.020577 5.980268 4.461490 6.630357 6.350842 2.179552 2.063802 3.005789 4.228719 6.368811 6.422447 7.713564 6.527318 6.745333 6.927377 2.436790 3.000905 0.000000 6.952027 8.955860 4.707014 4.431509 5.969159 2.868699 8.254286 6.823671 9.130751 8.792036 2.236705 3.873006 1.100481 2.128780 8.340015 8.847165 10.153914 9.238405 9.391420 9.210934 2.592453 3.126820 3.012199 0.000000 8.585676 10.094282 6.077953 4.906707 6.992662 4.473711 9.258006 8.033604 10.160041 10.248978 3.541179 4.964316 2.143804 1.095917 9.058895 9.730147 11.088341 10.498530 10.933303 10.707581 4.184645 3.749336 5.025361 2.477905 0.000000 8.270506 9.638804 5.453939 3.713109 6.238585 3.845245 8.587588 7.436316 9.262669 9.878712 2.795135 4.100677 2.142253 1.096663 8.384298 8.669844 10.186912 9.618327 10.441362 10.506906 3.568737 2.450837 4.682003 3.114003 1.868596 0.000000 1.5548417 0.2252241 0.2104897 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= 165 165 165 165 165 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 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= 31704 LenC2= 5451 LenP2D= 17547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.34D-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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1043.99800114602 -1043.84558727553 0.152413870485 -1044.19221819778 -0.346630922250 -1044.22315392157 -0.030935723784 -1044.28655605897 -0.063402137405 -1044.29615651845 -0.009600459477 -1044.29727050436 -0.001113985916 -1044.29738237123 -0.000111866867 -1044.29739777079 -0.000015399560 -1044.29752988185 -0.000132111059 -1044.29752872295 0.000001158903 -1044.29753032001 -0.000001597065 -1044.29753028916 0.000000030854 -1044.29753033541 -0.000000046252 -1044.29753033902 -0.000000003609 -1044.29753033915 -0.000000000135 -1044.29753033914 0.000000000015 -1044.29753033912 0.000000000016 -1044.29753034 18 1.041547410966e+03 -4.451317149860e+03 1.368726759099e+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= 983040000 MDV= 872245702 LenX= 872245702 LenY= 872215677 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. -3.17909819e-01 1.32181767e+00 -6.72316423e-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 25 26 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.022772157 0.047114429 -0.009918442 -0.012948405 0.006432968 0.024707345 -0.006257535 0.033715627 -0.006961826 0.010002781 -0.030589661 0.002673797 -0.021079118 -0.036406038 0.012896858 -0.022372923 0.010561456 -0.003525812 0.006794384 -0.024526464 -0.003236356 -0.000687149 -0.008139733 0.001710816 -0.003050029 -0.006191227 -0.008510425 -0.037001326 0.006845097 -0.003934655 0.004701491 -0.001975074 -0.002193922 0.049149915 0.004564884 -0.006268110 0.002431178 0.002708977 -0.001554172 0.006507012 -0.006624001 0.005691889 -0.001247735 -0.001895270 0.005381111 0.004175450 -0.003975229 -0.000710126 -0.004127157 -0.003071252 0.003491528 0.000828964 0.004423583 -0.005374926 -0.001475906 0.002318580 -0.009153493 -0.001063459 0.002117560 0.004429097 0.003566108 0.004046346 -0.007006531 0.001667507 -0.005081376 0.000143281 -0.003469311 0.003981085 -0.000088996 -0.002519507 0.008877496 0.002045639 0.004413966 -0.001424836 0.007057846 0.000288646 -0.007807925 -0.001791415 0.049149915 0.013414598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.32291405679 -1044.32292395406 -0.000009897267 -1044.32292387188 0.000000082178 -1044.32292400480 -0.000000132916 -1044.32292402276 -0.000000017964 -1044.32292402623 -0.000000003474 -1044.32292402648 -0.000000000247 -1044.32292402652 -0.000000000038 -1044.32292402649 0.000000000027 -1044.32292403 9 1.040325636970e+03 -4.391322841140e+03 1.339660491755e+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= 983040000 MDV= 872245702 LenX= 872245702 LenY= 872215677 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110943 -18.825277 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0.474029 0.498797 0.508065 0.528106 0.540644 0.545471 0.567461 0.570499 0.587657 0.606601 0.609089 0.638769 0.652212 0.678045 0.698993 0.728315 0.763114 0.788037 0.807748 0.815326 0.845543 0.851718 0.854294 0.886276 0.902885 0.917465 0.931085 0.947514 0.985052 0.998457 1.005983 1.028428 1.044292 1.068720 1.079779 1.085599 1.107548 1.164304 1.181680 1.197926 1.279002 1.309478 1.342105 1.425272 1.433843 1.625278 1.638754 1.673860 5.103291 5.117766 5.177416 7.394074 22.342252 22.392419 22.400260 22.488712 22.565721 22.574813 22.607962 22.670918 31.466103 31.481996 41.475023 41.488520 41.529886 191.643601 121.096070 29.116427 29.117618 29.117439 22.046975 22.045974 15.959499 15.958277 15.959473 15.953199 15.958701 15.957287 15.956298 15.957110 18.392956 17.454790 17.459691 17.472870 2.420719 2.426876 2.643534 2.087448 2.191882 1.855157 1.692842 1.889159 1.609052 1.640154 1.797222 1.687608 1.519024 1.506249 1.671582 1.326235 1.781344 1.502086 1.334311 1.536211 1.665119 1.814552 1.216215 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22.60796 22.67092 31.46610 31.48200 41.47502 41.48852 41.52989 191.64360 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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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0.01319 -0.00398 -0.00240 -0.01147 0.02069 -0.00908 0.01684 -0.00739 0.03460 -0.06476 -0.02013 0.00926 0.03440 0.04992 0.05139 -0.03885 0.12900 -0.01882 -0.00581 -0.00421 -0.01346 0.00291 -0.00383 0.02659 -0.01076 -0.00063 0.01054 -0.00683 0.01063 0.00579 0.01337 0.02569 -0.11376 -0.00343 0.02298 0.07201 -0.58361 0.22530 -0.59555 -0.20815 0.02234 -0.24326 0.27848 -0.06403 -0.32178 0.01697 0.07423 -0.02946 1.61342 0.45778 -0.16465 0.11602 -0.39173 0.22554 0.02233 -0.27185 0.23133 0.38073 1.18322 0.81963 -0.07111 0.12372 0.02585 -0.40582 0.06827 0.09819 -0.07876 -0.64258 -0.14569 0.16973 -0.38703 0.28898 -0.40876 -0.09915 -0.76281 -0.56966 -0.61243 2.10699 -1.36130 -0.30841 -0.54954 -1.08430 -0.33049 -0.15665 -0.40129 -0.37359 0.31602 -0.55819 -0.04749 0.18405 0.28389 0.09091 -0.16270 -0.00444 -0.55512 0.23098 0.46384 0.23551 -0.25619 -0.19520 -0.22306 0.46557 0.23127 -0.11432 0.58773 -0.92032 0.03648 -0.46126 -0.12933 -0.10056 -0.03256 -1.79479 1.91359 -0.49613 0.02523 -1.94086 1.46193 0.81481 -0.07832 0.01134 0.03152 0.09021 -0.00013 -0.00179 0.00167 -0.00355 -0.04601 -0.02337 0.01907 -0.00016 -0.00219 -0.05879 -0.00498 0.06491 -0.01261 0.00393 0.00196 -0.00180 -0.00701 -0.00073 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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 1.22726 0.97873 1.00710 1.09438 0.84063 1.79161 1.79285 1.80963 0.21187 0.21180 0.20921 0.61245 0.62667 0.84145 0.40065 0.45915 0.90264 1.13243 0.85932 0.95271 0.90246 1.20248 0.98335 1.21568 0.40705 0.16794 0.39350 1.13256 0.85909 0.96569 0.92538 0.95095 1.11381 1.28874 0.22591 0.37481 0.48681 1.13254 0.85916 0.97915 0.84169 1.26366 1.04012 1.07613 0.42728 0.22655 0.38889 1.16025 0.82969 0.93453 0.80604 0.82653 1.01174 0.91730 -0.02087 0.17183 0.26695 1.15911 0.83125 0.82299 0.69042 0.95132 0.98207 1.18969 0.11360 0.15932 0.46783 1.17449 0.81400 0.75032 0.55416 0.77182 0.84179 0.92185 0.04597 0.02317 0.12842 1.17454 0.81395 0.77404 0.53437 0.90369 0.83812 0.79695 0.03658 0.12660 0.25890 1.17423 0.81437 0.72833 0.68179 0.92879 0.91333 0.87563 0.21591 0.20251 0.13472 1.17449 0.81414 0.74411 0.75116 0.82555 0.79883 0.93505 0.13654 0.11146 0.23486 1.17430 0.81427 0.73389 0.67345 0.75496 0.97308 0.91721 0.05920 0.22661 0.13539 1.17454 0.81438 0.80463 0.11801 0.80574 0.86669 0.78876 0.09546 0.06982 0.14853 1.17451 0.81421 0.76449 0.42648 0.79308 0.92525 0.84937 0.16474 0.07957 0.02429 1.17448 0.81430 0.76027 0.57627 0.79581 0.92774 0.87697 0.22804 0.16678 0.21655 0.51282 0.21125 0.50511 0.24313 0.50810 0.24965 0.50985 0.26778 0.51204 0.22814 0.51165 0.21377 0.51210 0.26010 0.50822 0.24191 0.49076 0.18585 0.51488 0.27008 0.51261 0.26937 0.51116 0.26138 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 O O O N N C C C C C C C C H H H H H H H H H H H H 0.240803 -0.216920 -0.323750 -0.235171 0.096003 -0.367608 -0.025987 -0.257738 -0.669609 -0.526194 -0.462346 0.313430 -0.015986 -0.537207 0.275923 0.251757 0.242252 0.222377 0.259818 0.274576 0.227801 0.249869 0.323392 0.215039 0.218018 0.227459 0.00000 -3.14395930e-01 1.20007093e+00 -6.98911527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7991 3.0503 -1.7765 3.6192 -70.7061 -88.0409 -90.0183 5.2827 4.0002 -0.6975 12.2157 -5.1191 -7.0965 5.2827 4.0002 -0.6975 42.0225 -18.7238 3.1848 -0.6460 12.5634 -18.9832 30.3845 -12.1628 2.9106 -4.6568 -5664.7727 -707.4761 -326.7707 -28.0880 160.0139 99.2561 -15.9399 -3.0168 -18.4203 -943.7476 -980.2596 -168.5551 -1.4932 -25.7327 37.0623 0 -1044.322924 4.94E-9 1.245E-5 9.0820614,-3.8059523,-5.2761091,3.9275798,2.9740488,-0.518603 C01 [X(C8H12N2O3S1)] -0.3143959 1.2000709 -0.6989115 @ 0.000020623 -0.000012270 -0.000001488 -0.000001759 0.000000795 -0.000007967 -0.000045394 -0.000013549 0.000016380 -0.000001900 -0.000007099 0.000001943 0.000034496 0.000002687 -0.000007499 0.000006152 0.000015733 -0.000001725 0.000009416 -0.000011427 0.000011240 -0.000016228 0.000047899 -0.000003166 -0.000004264 -0.000006845 -0.000017394 -0.000024153 -0.000020404 0.000010953 -0.000020421 0.000005484 0.000009546 0.000035979 -0.000004937 -0.000003424 0.000008178 -0.000008413 0.000002745 0.000011129 0.000006647 -0.000009478 0.000002453 -0.000004146 -0.000002192 0.000001650 -0.000002451 -0.000001515 -0.000001098 -0.000002831 0.000001134 0.000001606 0.000005007 -0.000000574 -0.000005225 0.000001729 -0.000004228 -0.000000318 0.000002960 0.000006292 0.000008965 0.000005292 -0.000000565 0.000000580 -0.000000652 -0.000002659 -0.000006129 -0.000001937 -0.000008299 -0.000012634 0.000004974 0.000007352 0.000000628 0.000000886 0.000002699 -0.000002331 -0.000003133 0.000001889 204.16219999999993 AuxInfo=1/0/N:14,9,13,11,10,7,8,12,6,5,4,2,3,1/CRV:1.3,3.3,7.3,8.3,10.2,11.1/rA:26SOOO1N2NCC3CCCC3C3C3HHHHHHHHHHHH/rB:;;;s3;;s2;s1s5s7;s7;s1s2;s6;s3s4s6;s11;s13;s7;s9;s9;s9;s10;s10;s11;s11;s6;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000171336 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16219999999993 0 1 AuxInfo=1/0/N:14,9,13,11,10,7,8,12,6,5,4,2,3,1/CRV:1.3,3.3,7.3,8.3,10.2,11.1/rA:26SOOO1N2NCC3CCCC3C3C3HHHHHHHHHHHH/rB:;;;s3;;s2;s1s5s7;s7;s1s2;s6;s3s4s6;s11;s13;s7;s9;s9;s9;s10;s10;s11;s11;s6;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5931.inp" -scrdir="/scratch/" chk=000171336-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 000171336 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000041 0.035921 0.014060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.722546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.0137478831 172 396 172 57 57 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 0 204.16219999999993 AuxInfo=1/0/N:14,9,13,11,10,7,8,12,6,5,4,2,3,1/CRV:1.3,3.3,7.3,8.3,10.2,11.1/rA:26SOOO1N2NCC3CCCC3C3C3HHHHHHHHHHHH/rB:;;;s3;;s2;s1s5s7;s7;s1s2;s6;s3s4s6;s11;s13;s7;s9;s9;s9;s10;s10;s11;s11;s6;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.727811 0.000000 2.943323 4.638308 0.000000 5.251604 6.321455 2.403576 0.000000 2.832862 3.600340 1.471433 2.756991 0.000000 4.911615 6.883991 2.259360 2.354523 3.590610 0.000000 2.801578 1.480779 3.730949 5.097718 2.449611 5.972395 0.000000 1.826690 2.411116 2.270319 4.048169 1.304498 4.529480 1.538596 0.000000 3.691718 2.514972 4.449977 5.587080 3.203122 6.572783 1.540039 2.550132 0.000000 1.938053 1.439543 4.572749 6.632357 3.911368 6.716294 2.390427 2.608280 3.124167 0.000000 6.383759 8.296397 3.676408 2.919839 4.892056 1.476882 7.325914 5.934422 7.882744 8.184527 0.000000 4.393618 5.930803 1.452093 1.243019 2.422992 1.376277 4.870498 3.555997 5.464697 5.994904 2.485182 0.000000 7.029387 8.868723 4.459706 3.672475 5.624957 2.500385 8.008520 6.633953 8.780587 8.823558 1.520765 3.354152 0.000000 7.954761 9.513459 5.289986 3.993491 6.238087 3.564726 8.588682 7.338140 9.381311 9.644306 2.539651 4.067453 1.355133 0.000000 3.643898 2.061800 4.076042 5.020670 2.676333 6.225947 1.101110 2.178864 2.188329 3.277931 7.480259 5.012098 8.033928 8.449648 0.000000 4.260801 3.452418 4.270861 4.970794 3.010999 6.214364 2.170289 2.826043 1.103649 4.080969 7.412915 5.036243 8.376387 8.899634 2.509080 0.000000 4.543890 2.749695 5.502604 6.531748 4.192511 7.641412 2.177180 3.500962 1.103242 3.559150 8.935500 6.495319 9.795988 10.337918 2.530887 1.795776 0.000000 3.451440 2.841583 4.541934 5.948137 3.557795 6.595908 2.203565 2.786977 1.104310 2.922494 7.947433 5.647257 8.946366 9.679626 3.114985 1.785765 1.797572 0.000000 2.493973 2.131725 5.023659 7.057842 4.372631 7.122000 2.806859 3.122876 2.969154 1.104050 8.591363 6.425155 9.380428 10.253631 3.818634 3.958053 3.342801 2.428399 0.000000 2.520565 2.066247 5.319260 7.447323 4.779283 7.377430 3.314736 3.501825 4.155589 1.098005 8.837486 6.750857 9.353671 10.186097 4.040443 5.138865 4.457659 3.977829 1.829211 0.000000 6.828896 8.944070 4.323172 3.855108 5.628537 2.099008 8.013986 6.578805 8.475968 8.683917 1.107061 3.304308 2.169818 3.260468 8.280864 8.023986 9.555821 8.411902 9.003133 9.326922 0.000000 6.843390 8.509280 3.968804 2.550232 4.955565 2.092550 7.394417 6.124059 7.819669 8.533812 1.102929 2.583653 2.162143 2.655594 7.467183 7.211992 8.837921 7.957379 8.895850 9.276027 1.788071 0.000000 4.453831 6.715996 2.311540 3.226201 3.777032 1.020577 5.980269 4.461491 6.630358 6.350843 2.179552 2.063803 3.005789 4.228719 6.368812 6.422448 7.713565 6.527318 6.745333 6.927377 2.436790 3.000905 0.000000 6.952027 8.955859 4.707014 4.431508 5.969158 2.868699 8.254286 6.823670 9.130750 8.792036 2.236704 3.873005 1.100480 2.128779 8.340014 8.847165 10.153914 9.238405 9.391420 9.210933 2.592453 3.126820 3.012198 0.000000 8.585676 10.094282 6.077953 4.906707 6.992662 4.473711 9.258006 8.033604 10.160041 10.248978 3.541178 4.964316 2.143804 1.095917 9.058896 9.730148 11.088341 10.498530 10.933302 10.707581 4.184644 3.749336 5.025361 2.477904 0.000000 8.270506 9.638803 5.453938 3.713108 6.238584 3.845244 8.587588 7.436316 9.262669 9.878712 2.795135 4.100677 2.142253 1.096663 8.384297 8.669844 10.186911 9.618326 10.441361 10.506906 3.568736 2.450837 4.682002 3.114002 1.868596 0.000000 C8H12N2O3S 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 0 204.16219999999993 AuxInfo=1/0/N:14,9,13,11,10,7,8,12,6,5,4,2,3,1/CRV:1.3,3.3,7.3,8.3,10.2,11.1/rA:26SOOO1N2NCC3CCCC3C3C3HHHHHHHHHHHH/rB:;;;s3;;s2;s1s5s7;s7;s1s2;s6;s3s4s6;s11;s13;s7;s9;s9;s9;s10;s10;s11;s11;s6;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5548414 0.2252241 0.2104897 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= 31704 LenC2= 5451 LenP2D= 17547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.34D-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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1044.04575307175 -1043.83472329234 0.211029779416 -1044.20678949319 -0.372066200857 -1044.23917033753 -0.032380844339 -1044.30580568848 -0.066635350945 -1044.32110731051 -0.015301622031 -1044.32277406192 -0.001666751410 -1044.32291422206 -0.000140160139 -1044.32294999414 -0.000035772081 -1044.32295141372 -0.000001419584 -1044.32292457278 0.000026840944 -1044.32292411614 0.000000456637 -1044.32292478575 -0.000000669608 -1044.32292481154 -0.000000025794 -1044.32292483698 -0.000000025439 -1044.32292483828 -0.000000001298 -1044.32292483831 -0.000000000033 -1044.32292483834 -0.000000000028 -1044.32292484 18 1.040325633265e+03 -4.391322959058e+03 1.339660653072e+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=113281502. 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= 8.09D-15 1.23D-09 XBig12= 2.56D+02 8.56D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.09D-15 1.23D-09 XBig12= 1.13D+02 2.35D+00. 78 vectors produced by pass 2 Test12= 8.09D-15 1.23D-09 XBig12= 9.57D-01 1.17D-01. 78 vectors produced by pass 3 Test12= 8.09D-15 1.23D-09 XBig12= 6.34D-04 3.07D-03. 53 vectors produced by pass 4 Test12= 8.09D-15 1.23D-09 XBig12= 8.48D-08 3.05D-05. 8 vectors produced by pass 5 Test12= 8.09D-15 1.23D-09 XBig12= 1.41D-11 4.40D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.23D-09 XBig12= 1.74D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.292 -11.437 125.510 -3.535 8.898 86.753 279.909 -39.911 263.472 -0.765 39.990 145.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948S 2017-09-24T20:47:02.000+02:00 -88.11093 -18.82527 -18.79986 -18.74725 -14.05982 -14.03534 -10.04389 -9.99085 -9.98696 -9.97754 -9.94741 -9.91353 -9.90502 -9.90103 -7.71176 -5.73421 -5.73050 -5.72148 -1.01782 -0.97992 -0.94875 -0.86437 -0.82023 -0.72447 -0.72083 -0.70597 -0.64092 -0.62967 -0.57378 -0.54660 -0.52614 -0.50861 -0.48125 -0.46194 -0.44291 -0.43158 -0.42285 -0.41352 -0.40269 -0.39716 -0.39252 -0.38272 -0.37372 -0.36064 -0.35239 -0.34400 -0.33192 -0.32262 -0.31596 -0.29719 -0.25878 -0.24780 -0.24084 -0.23920 -0.22851 -0.22556 -0.20903 -0.05362 -0.03981 -0.03360 -0.01026 -0.00175 0.03408 0.05251 0.06346 0.08680 0.09726 0.10844 0.11470 0.11791 0.12278 0.12469 0.13795 0.14642 0.15471 0.16122 0.16521 0.16996 0.17469 0.19616 0.21243 0.21596 0.23018 0.23354 0.25140 0.25474 0.25587 0.27305 0.28720 0.29170 0.29823 0.30996 0.31802 0.32292 0.33698 0.34018 0.34917 0.35899 0.36408 0.37644 0.38026 0.38914 0.40402 0.42329 0.44503 0.45487 0.47403 0.49879 0.50806 0.52810 0.54065 0.54546 0.56745 0.57049 0.58766 0.60662 0.60908 0.63875 0.65221 0.67804 0.69899 0.72831 0.76311 0.78804 0.80775 0.81531 0.84554 0.85172 0.85429 0.88627 0.90288 0.91746 0.93110 0.94752 0.98505 0.99845 1.00598 1.02843 1.04430 1.06870 1.07978 1.08559 1.10755 1.16430 1.18168 1.19793 1.27900 1.30947 1.34210 1.42528 1.43386 1.62528 1.63879 1.67387 5.10330 5.11777 5.17743 7.39408 22.34226 22.39242 22.40026 22.48871 22.56572 22.57481 22.60796 22.67091 31.46610 31.48200 41.47503 41.48852 41.52989 191.64361 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 O O O N N C C C C C C C C H H H H H H H H H H H H 0.240767 -0.216930 -0.323748 -0.235177 0.096017 -0.367603 -0.025987 -0.257718 -0.669760 -0.526163 -0.462410 0.313459 -0.015942 -0.537248 0.275926 0.251786 0.242292 0.222418 0.259835 0.274565 0.227812 0.249882 0.323390 0.215029 0.218027 0.227484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N N C C C C C C C C 0.240767 -0.216930 -0.323748 -0.235177 0.096017 -0.044213 0.249938 -0.257718 0.046736 0.008238 0.015284 0.313459 0.199087 -0.091738 0.00000 3.53895928e-01 -1.12993549e+00 -7.90721984e-01 1.89292061e+02 -1.14372150e+01 1.25510341e+02 -3.53513962e+00 8.89786259e+00 8.67533385e+01 -15.8890 -2.9533 -0.0020 -0.0004 0.0011 6.1514 17.7171 29.8521 43.4358 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 16.2592 29.5246 43.4341 53.6125 67.7997 78.6291 110.3977 174.5925 190.9307 204.4029 225.4943 237.2337 295.2319 331.5613 350.5672 397.6804 433.8372 467.3522 512.9859 530.4574 542.8829 577.4569 603.0164 655.7896 666.5989 689.7345 722.1344 802.7329 840.8559 870.2833 915.8370 927.1121 944.3389 960.2023 969.7695 999.2084 1008.8221 1048.5845 1050.5294 1095.6488 1141.9110 1147.9747 1174.1801 1176.4662 1264.3387 1268.4601 1284.5208 1289.5770 1312.5959 1346.1308 1380.9528 1430.1661 1449.4011 1452.4952 1464.8327 1475.3007 1477.9432 1580.8315 1660.5239 1727.4900 2994.8757 2997.8942 3020.4291 3077.3214 3077.9296 3089.7360 3101.3250 3105.0393 3105.7571 3140.8565 3201.8404 3568.3668 4.0075 5.3049 5.4506 4.4791 4.2759 4.0106 3.4812 4.1297 5.2875 2.2535 1.2328 4.4130 4.7905 4.0604 2.7541 2.7194 3.1067 6.8854 6.3609 1.1994 6.8039 5.3489 5.5757 2.3403 3.8680 6.8315 4.8189 3.2554 3.6271 7.7494 1.8478 1.5565 2.1352 1.4284 1.9917 1.2185 2.3291 4.8722 3.2752 2.0933 2.8828 2.1859 2.0410 1.3104 1.2252 1.3888 1.2182 1.2389 1.1962 1.2152 1.2034 1.1744 1.1245 1.0779 1.0498 1.0570 1.6256 11.7684 4.6652 10.4463 1.0353 1.0643 1.0599 1.0917 1.0901 1.0694 1.0973 1.0913 1.1008 1.1068 1.1151 1.0775 0.0006 0.0027 0.0061 0.0076 0.0116 0.0146 0.0250 0.0742 0.1136 0.0555 0.0369 0.1463 0.2460 0.2630 0.1994 0.2534 0.3445 0.8861 0.9862 0.1988 1.1815 1.0509 1.1946 0.5930 1.0127 1.9148 1.4806 1.2359 1.5109 3.4581 0.9132 0.7883 1.1219 0.7759 1.1036 0.7168 1.3966 3.1563 2.1296 1.4806 2.2148 1.6973 1.6579 1.0686 1.1539 1.3166 1.1842 1.2139 1.2143 1.2974 1.3521 1.4153 1.3918 1.3399 1.3272 1.3555 2.0920 17.3276 7.5789 18.3672 5.4710 5.6356 5.6973 6.0909 6.0848 6.0151 6.2183 6.1992 6.2562 6.4331 6.7354 8.0837 1.5589 1.9108 4.6227 1.3200 2.0330 0.8950 0.1549 0.5513 0.0768 5.5505 0.9941 2.5529 21.6541 0.4863 0.1880 2.3991 6.2561 1.0790 1.8643 131.3020 25.8180 50.8769 24.2044 2.1793 34.8730 22.8128 8.3824 9.4338 162.5493 389.4715 27.6552 8.7174 2.0801 37.2926 124.9757 11.2462 59.4148 139.9007 75.9759 3.1826 32.5961 8.6262 228.1653 56.9878 68.3542 3.3113 17.1716 1.4160 1.2498 1.2660 23.8444 9.1539 39.0830 0.9237 10.1345 13.3250 366.4211 70.5851 5.8546 228.7676 8.4765 43.1292 56.5743 0.9895 0.4330 15.7284 20.5548 12.9869 17.9288 10.2943 23.4277 29.3192 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.01 0.10 -0.02 0.03 0.01 0.00 0.06 -0.04 -0.01 0.03 0.16 0.02 0.05 -0.08 0.00 0.11 -0.10 0.02 0.02 -0.08 0.00 0.02 -0.03 0.06 -0.10 -0.15 -0.04 -0.04 0.10 -0.01 0.10 -0.03 0.00 0.06 0.02 0.03 -0.10 -0.08 0.06 -0.22 0.08 0.03 0.09 -0.14 0.09 -0.11 -0.23 0.07 -0.11 -0.18 0.06 -0.19 -0.09 -0.02 -0.13 0.10 -0.08 -0.01 0.18 -0.02 0.23 -0.11 -0.02 0.13 0.13 0.01 0.14 -0.23 0.03 -0.14 -0.26 0.09 -0.37 0.04 0.06 -0.19 0.25 0.01 -0.02 0.07 0.12 0.02 -0.15 0.01 -0.02 0.19 0.03 0.01 0.12 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