Gaussian 09 GINC-KIMIK2075 CBGUSER 000020666 EM64L-G09RevD.01 25-Apr-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 134.1353 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(4,5)/rA:22SONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s1s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23861.inp" -scrdir="/scratch/" chk=000020666.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 22 7 8 4 5 6 7 10 11 8 12 13 9 14 15 16 17 18 19 20 21 1.8164 1.3412 1.4281 1.4281 1.4695 1.4697 1.4613 1.526 1.0976 1.0926 1.526 1.0959 1.0978 1.5237 1.0984 1.0979 1.0971 1.0948 1.0946 1.0968 1.0949 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 4 4 5 3 3 3 7 7 10 3 3 3 8 8 12 3 3 3 9 9 14 2 2 2 4 4 16 2 2 2 5 5 18 1 1 1 6 6 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 8 5 6 6 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 96.6844 110.8217 110.0324 110.7954 110.7976 109.826 110.5327 112.5266 109.5497 105.7481 108.5201 109.8491 110.3498 110.2753 108.8855 109.3795 108.0634 109.8513 110.7725 109.1293 110.6581 108.9611 107.4061 110.37 109.4871 107.6328 111.7091 109.9413 107.5763 110.3814 107.688 109.4946 109.9057 111.6503 107.601 110.3433 108.559 104.6128 111.1695 113.3296 108.5339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 22 22 22 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 20 21 4 16 17 5 18 19 7 10 11 7 10 11 8 12 13 8 12 13 9 14 15 9 14 15 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 21 62.157 -175.7861 -60.0616 59.7784 -63.5841 179.7626 -59.7371 -179.7185 63.5641 56.6476 -64.3412 174.1557 179.518 58.5291 -62.9739 -56.6146 -176.6755 64.012 -179.4836 60.4555 -58.857 61.5222 -61.0323 -179.08 -176.052 61.3935 -56.6542 -58.0295 64.0327 -176.6132 63.5496 -174.3882 -55.0341 -179.6844 -57.6222 61.7319 57.9475 176.5841 -64.0919 178.8944 -62.469 56.855 -63.2189 55.4177 174.7417 -179.9861 59.5095 -63.0542 -57.364 -177.8683 59.5679 60.5132 -59.9912 177.4451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17247 LenC2= 3387 LenP2D= 11830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00343 0.00444 0.00757 0.01024 0.01421 0.02159 0.03324 0.04453 0.04604 0.04921 0.04981 0.05234 0.05436 0.05602 0.05681 0.05816 0.06328 0.06362 0.08683 0.08899 0.09043 0.09301 0.09444 0.10868 0.11172 0.11544 0.11660 0.12696 0.13194 0.13768 0.15144 0.16342 0.16493 0.18938 0.21303 0.21887 0.22069 0.24880 0.26268 0.28452 0.29670 0.30425 0.33580 0.33612 0.33932 0.33960 0.33990 0.34029 0.34158 0.34236 0.34280 0.34337 0.34394 0.34565 0.34809 0.35285 0.35990 0.39625 0.40288 RFO step: Lambda=-2.43238345D-08. 1 2 0.00090899 0.00000060 0.00000050 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.58533 2.62067 2.78144 2.78279 2.80882 2.81021 2.80152 2.90637 2.11635 2.08930 2.90623 2.09078 2.11511 2.90905 2.11690 2.08893 2.10036 2.08355 2.08349 2.10030 2.08121 2.08231 1.67758 1.91121 1.92246 1.97589 1.97184 1.91998 1.93900 1.91339 1.90392 1.90286 1.88402 1.91735 1.90127 1.94844 1.90960 1.90076 1.88589 1.94494 1.95401 1.89317 1.91555 1.88948 1.86362 1.94034 1.91513 1.84170 1.91050 1.94055 1.91462 1.93960 1.84249 1.91473 1.94052 1.91046 1.91507 1.95855 1.83037 1.88721 1.92435 1.96331 1.89425 1.13217 -3.06190 -1.04329 1.01353 -1.10239 3.11928 -1.01698 -3.12276 1.09813 0.99991 -1.11010 3.09222 -3.05668 1.11649 -0.96437 -1.00217 -3.09366 1.10830 3.05218 0.96069 -1.12053 1.37195 -0.78094 -2.83289 -2.71071 1.41959 -0.63236 -1.01281 1.10582 -3.05924 1.11815 -3.04641 -0.92828 -3.11150 -0.99287 1.12526 1.01829 3.06521 -1.09933 3.10469 -1.13157 0.98707 -1.12067 0.92626 3.04491 3.09235 1.05897 -1.05807 -1.01621 -3.04959 1.11657 1.01180 -1.02158 -3.13861 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00006 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00007 0.00006 -0.00003 0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00004 -0.00005 0.00005 0.00000 -0.00002 -0.00002 0.00083 0.00081 0.00079 -0.00008 -0.00004 -0.00007 0.00003 0.00006 0.00004 0.00010 0.00012 0.00013 0.00016 0.00017 0.00018 -0.00010 -0.00004 -0.00007 -0.00010 -0.00005 -0.00007 0.00067 0.00063 0.00063 0.00068 0.00064 0.00065 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00038 0.00042 0.00046 0.00044 0.00048 0.00052 0.00045 0.00049 0.00053 -0.00001 0.00006 0.00003 0.00005 0.00003 0.00011 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00007 0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00025 0.00014 -0.00008 -0.00010 0.00008 -0.00002 -0.00005 0.00002 0.00011 0.00000 -0.00006 -0.00002 0.00002 -0.00003 -0.00008 0.00011 0.00001 -0.00014 0.00008 0.00013 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00008 -0.00010 0.00004 0.00014 0.00007 -0.00006 -0.00007 0.00006 -0.00015 0.00014 0.00003 -0.00003 -0.00005 0.00001 0.00005 -0.00002 -0.00021 -0.00021 -0.00026 -0.00025 -0.00013 -0.00025 0.00031 0.00024 0.00013 0.00027 0.00017 0.00026 0.00024 0.00014 0.00023 -0.00016 -0.00006 -0.00006 -0.00003 0.00008 0.00007 0.00024 0.00033 0.00025 0.00011 0.00020 0.00013 -0.00005 -0.00011 0.00003 -0.00005 -0.00011 0.00003 -0.00006 -0.00013 0.00002 -0.00014 -0.00013 -0.00001 -0.00018 -0.00017 -0.00005 -0.00016 -0.00015 -0.00002 0.00053 0.00055 0.00054 0.00051 0.00053 0.00051 0.00045 0.00047 0.00045 -0.00008 0.00007 0.00000 0.00001 0.00000 0.00006 -0.00004 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00005 0.00005 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00023 0.00017 -0.00009 -0.00012 0.00015 -0.00003 -0.00006 0.00006 0.00011 0.00000 -0.00008 -0.00008 0.00001 0.00000 -0.00009 0.00015 0.00002 -0.00021 0.00014 0.00010 0.00001 0.00004 -0.00006 -0.00001 0.00001 -0.00009 -0.00013 0.00006 0.00017 0.00009 -0.00007 -0.00005 0.00003 -0.00016 0.00016 0.00007 -0.00008 0.00000 0.00000 0.00003 -0.00003 0.00062 0.00061 0.00053 -0.00032 -0.00017 -0.00032 0.00034 0.00030 0.00017 0.00037 0.00029 0.00039 0.00040 0.00031 0.00041 -0.00026 -0.00010 -0.00013 -0.00013 0.00002 0.00000 0.00091 0.00095 0.00089 0.00080 0.00085 0.00078 -0.00004 -0.00011 0.00005 -0.00005 -0.00013 0.00004 -0.00009 -0.00017 0.00000 -0.00011 -0.00012 0.00000 -0.00020 -0.00021 -0.00010 -0.00015 -0.00016 -0.00004 0.00092 0.00098 0.00100 0.00095 0.00101 0.00103 0.00090 0.00096 0.00098 3.58526 2.62074 2.78145 2.78280 2.80883 2.81027 2.80148 2.90639 2.11634 2.08930 2.90627 2.09079 2.11506 2.90899 2.11695 2.08892 2.10034 2.08352 2.08347 2.10027 2.08121 2.08232 1.67781 1.91137 1.92237 1.97577 1.97199 1.91995 1.93894 1.91345 1.90403 1.90286 1.88394 1.91727 1.90129 1.94844 1.90951 1.90091 1.88590 1.94472 1.95415 1.89328 1.91556 1.88952 1.86356 1.94033 1.91515 1.84161 1.91037 1.94061 1.91479 1.93970 1.84242 1.91468 1.94055 1.91030 1.91524 1.95862 1.83028 1.88721 1.92435 1.96334 1.89422 1.13279 -3.06129 -1.04277 1.01321 -1.10255 3.11896 -1.01664 -3.12247 1.09830 1.00028 -1.10982 3.09261 -3.05628 1.11680 -0.96396 -1.00243 -3.09376 1.10817 3.05204 0.96072 -1.12054 1.37285 -0.77999 -2.83201 -2.70991 1.42044 -0.63158 -1.01285 1.10571 -3.05919 1.11809 -3.04654 -0.92825 -3.11159 -0.99304 1.12525 1.01818 3.06510 -1.09933 3.10449 -1.13178 0.98698 -1.12081 0.92610 3.04487 3.09326 1.05994 -1.05707 -1.01526 -3.04858 1.11759 1.01270 -1.02062 -3.13763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.005411 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.878089e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 22 7 8 4 5 6 7 10 11 8 12 13 9 14 15 16 17 18 19 20 21 1.8973 1.3868 1.4719 1.4726 1.4864 1.4871 1.4825 1.538 1.1199 1.1056 1.5379 1.1064 1.1193 1.5394 1.1202 1.1054 1.1115 1.1026 1.1025 1.1114 1.1013 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 4 4 5 3 3 3 7 7 10 3 3 3 8 8 12 3 3 3 9 9 14 2 2 2 4 4 16 2 2 2 5 5 18 1 1 1 6 6 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 8 5 6 6 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 96.1181 109.5042 110.1491 113.2104 112.9783 110.0067 111.0963 109.629 109.0866 109.0258 107.9464 109.8562 108.935 111.6375 109.4123 108.9056 108.0533 111.4367 111.9567 108.4709 109.7531 108.2593 106.7778 111.1733 109.7291 105.5216 109.4636 111.1855 109.6996 111.131 105.5671 109.7057 111.1834 109.4613 109.7257 112.2166 104.8722 108.1289 110.257 112.4893 108.5328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 22 22 22 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 20 21 4 16 17 5 18 19 7 10 11 7 10 11 8 12 13 8 12 13 9 14 15 9 14 15 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 64.8687 -175.4337 -59.7763 58.0711 -63.1622 178.7213 -58.2689 -178.9212 62.9182 57.2907 -63.6043 177.1712 -175.1349 63.9701 -55.2544 -57.4204 -177.2536 63.5009 174.8768 55.0436 -64.2019 78.6067 -44.7446 -162.3128 -155.3121 81.3365 -36.2317 -58.0298 63.3589 -175.2816 64.0651 -174.5463 -53.1867 -178.2758 -56.8871 64.4724 58.3435 175.6237 -62.9868 177.8855 -64.8342 56.5552 -64.2094 53.0709 174.4603 177.1784 60.6744 -60.6227 -58.2244 -174.7284 63.9745 57.9719 -58.532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1353 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3.964593 2.180979 4.666776 4.921971 1.101328 4.389305 3.334075 3.921754 4.687826 3.104080 2.485294 4.422957 5.513723 5.881486 4.694517 0.000000 2.472831 5.280119 2.797486 2.933811 4.249805 2.209447 4.197552 5.188578 1.101912 3.481363 2.241462 4.620261 4.707305 2.584448 3.098293 4.201008 4.764093 6.214375 5.212126 1.788460 0.000000 1.386797 7.074282 4.390927 4.778437 5.453824 3.027384 6.288378 6.807710 2.466516 4.778291 4.395059 5.585657 5.497113 2.678566 3.388344 6.572798 6.827463 7.633919 7.080708 3.373273 2.691939 0.000000 3.9851534 0.5243332 0.4846646 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17247 LenC2= 3374 LenP2D= 11701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -763.715215555084 -763.752599664570 -0.037384109486 -763.847987696235 -0.095388031665 -763.850647138750 -0.002659442515 -763.855336427316 -0.004689288566 -763.855407244431 -0.000070817115 -763.855421598449 -0.000014354018 -763.855422257493 -0.000000659044 -763.855273372127 0.000148885367 -763.855273682496 -0.000000310369 -763.855273667198 0.000000015298 -763.855273701583 -0.000000034385 -763.855273701973 -0.000000000391 -763.855273702018 -0.000000000045 -763.855273702036 -0.000000000018 -763.855273702 15 7.616888257744e+02 -2.906158083475e+03 8.270171600786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31097518. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42185473e-01 -8.84034656e-03 -2.25821181e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037802082 0.010625934 0.017385985 0.028198089 -0.005282028 -0.017325754 -0.001916352 -0.000072087 0.007886710 0.010703205 -0.006775595 0.011769887 0.004652126 0.001019313 0.011007695 0.000685196 -0.003639810 0.014733023 -0.006196437 -0.010161374 -0.003056363 -0.001711141 0.015530225 -0.000076051 0.007453144 -0.003570080 -0.003334773 0.000399237 -0.001942096 -0.014171031 -0.007926071 -0.001793730 0.002493260 -0.004244190 0.005064891 0.003084355 0.002225778 0.002719727 -0.013785843 -0.003645049 0.000099253 -0.015072086 -0.001615462 0.004402086 0.001763161 -0.004443687 -0.000179928 0.010410926 0.003754383 -0.003604564 -0.004239684 0.005205186 0.001947427 -0.003842156 -0.003826081 0.001084399 0.010550812 -0.001085638 0.001523550 0.003488452 0.007353716 -0.005082758 0.000750273 0.003782132 -0.001912755 -0.020420798 0.037802082 0.009420080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.867928985970 -763.867932499778 -0.000003513808 -763.867932413163 0.000000086615 -763.867932572737 -0.000000159574 -763.867932575021 -0.000000002284 -763.867932575342 -0.000000000322 -763.867932575354 -0.000000000012 -763.867932575365 -0.000000000010 -763.867932575 8 7.609709513851e+02 -2.878732252224e+03 8.138103247408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31095293. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.079410 -18.760118 -14.000480 -9.941701 -9.940995 -9.931709 -9.930474 -9.926843 -9.926536 -7.681212 -5.704512 -5.699925 -5.689606 -0.933845 -0.846055 -0.726379 -0.701685 -0.658166 -0.600753 -0.589653 -0.545255 -0.506921 -0.453780 -0.437289 -0.423090 -0.418427 -0.403429 -0.390449 -0.371585 -0.356365 -0.352499 -0.339454 -0.325176 -0.317936 -0.303465 -0.288465 -0.258733 -0.207995 -0.200855 -0.175759 -0.000011 0.016507 0.053889 0.079495 0.092916 0.094739 0.105021 0.122636 0.127292 0.131579 0.136379 0.147353 0.158158 0.161987 0.175890 0.181419 0.191335 0.197438 0.202164 0.210204 0.213632 0.224839 0.246108 0.269603 0.296954 0.315557 0.316407 0.325880 0.330322 0.340926 0.363859 0.366591 0.375589 0.417753 0.418431 0.433469 0.449563 0.460534 0.480090 0.510605 0.566857 0.571890 0.591019 0.624436 0.721410 0.733712 0.777895 0.786847 0.843839 0.884662 0.894682 0.897975 0.920612 0.948511 0.954005 0.984474 0.990064 1.043791 1.050593 1.081676 1.096978 1.113667 1.128055 1.139297 1.186442 1.199341 1.235418 1.321754 1.475335 1.506103 1.703992 5.116362 5.147879 5.151699 7.329064 22.452710 22.528958 22.547644 22.593090 22.628897 22.645580 31.523675 41.521151 191.554874 121.096291 29.118335 22.049552 15.958534 15.958498 15.958466 15.957419 15.957448 15.957746 18.391431 17.451828 17.458915 17.473501 2.388833 1.821602 1.675711 1.500293 1.865410 1.832625 1.555363 1.487702 1.329314 1.168736 1.145082 1.285193 1.089512 1.291441 1.313654 1.435195 1.210750 1.499672 1.346603 1.261455 1.171055 1.417556 1.807145 2.032802 2.067588 2.007399 1.689819 1.767096 1.782625 1.970482 1.081312 1.222478 1.263410 1.420488 1.291212 1.578159 1.200950 1.246674 1.276038 1.378216 1.506964 1.392290 1.336873 1.411270 1.465901 1.112248 1.278846 1.229218 1.564843 1.227585 1.466933 1.671156 1.784341 1.699247 1.981400 1.493554 1.903114 1.584960 2.029114 2.218618 2.429642 1.975948 2.419207 2.220590 2.045827 1.975950 2.535462 2.435916 2.572885 1.944166 2.267918 2.651788 2.565563 2.570601 2.493164 2.747582 2.679020 2.930424 2.867770 2.994156 2.765098 2.880859 2.997036 3.082707 2.704581 2.499341 2.581140 2.724250 2.681898 2.638022 2.726965 2.785709 2.676970 2.634659 2.909934 3.180128 3.632034 5.182667 13.845782 13.889137 13.880246 29.674741 57.402541 57.409153 57.412344 57.374791 57.383488 57.389606 80.072637 105.847498 495.079789 7.609709513851D+02 PT683.800S 2017-04-25T15:13:25.000+02:00 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 S O N C C C C C C H H H H H H H H H H H H H 0.016666 -0.223329 -0.060343 -0.349410 -0.369420 -0.282810 -0.343584 -0.331426 -0.796815 0.195277 0.212651 0.219622 0.196154 0.180615 0.243979 0.196661 0.218163 0.218465 0.197230 0.291487 0.280152 0.090014 0.00000 -9.93171 -9.93047 -9.92684 -9.92654 -7.68121 -5.70451 -5.69993 -5.68961 -0.93384 -0.84606 -0.72638 -0.70169 -0.65817 -0.60075 -0.58965 -0.54525 -0.50692 -0.45378 -0.43729 -0.42309 -0.41843 -0.40343 -0.39045 -0.37158 -0.35637 -0.35250 -0.33945 -0.32518 -0.31794 -0.30347 -0.28847 -0.25873 -0.20799 -0.20086 -0.17576 -0.00001 0.01651 0.05389 0.07949 0.09292 0.09474 0.10502 0.12264 0.12729 0.13158 0.13638 0.14735 0.15816 0.16199 0.17589 0.18142 0.19133 0.19744 0.20216 0.21020 0.21363 0.22484 0.24611 0.26960 0.29695 0.31556 0.31641 0.32588 0.33032 0.34093 0.36386 0.36659 0.37559 0.41775 0.41843 0.43347 0.44956 0.46053 0.48009 0.51061 0.56686 0.57189 0.59102 0.62444 0.72141 0.73371 0.77789 0.78685 0.84384 0.88466 0.89468 0.89798 0.92061 0.94851 0.95401 0.98447 0.99006 1.04379 1.05059 1.08168 1.09698 1.11367 1.12805 1.13930 1.18644 1.19934 1.23542 1.32175 1.47534 1.50610 1.70399 5.11636 5.14788 5.15170 7.32906 22.45271 22.52896 22.54764 22.59309 22.62890 22.64558 31.52368 41.52115 191.55487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07941 -18.76012 -14.00048 -9.94170 -9.94100 -9.93171 -9.93047 -9.92684 -9.92654 -7.68121 -5.70451 -5.69993 -5.68961 -0.93384 -0.84606 -0.72638 -0.70169 -0.65817 -0.60075 -0.58965 -0.54525 -0.50692 -0.45378 -0.43729 -0.42309 -0.41843 -0.40343 -0.39045 -0.37158 -0.35637 -0.35250 -0.33945 -0.32518 -0.31794 -0.30347 -0.28847 -0.25873 -0.20799 -0.20086 -0.17576 -0.00001 0.01651 0.05389 0.07949 0.09292 0.09474 0.10502 0.12264 0.12729 0.13158 0.13638 0.14735 0.15816 0.16199 0.17589 0.18142 0.19133 0.19744 0.20216 0.21020 0.21363 0.22484 0.24611 0.26960 0.29695 0.31556 0.31641 0.32588 0.33032 0.34093 0.36386 0.36659 0.37559 0.41775 0.41843 0.43347 0.44956 0.46053 0.48009 0.51061 0.56686 0.57189 0.59102 0.62444 0.72141 0.73371 0.77789 0.78685 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74103 1.22739 0.97703 1.00973 1.07062 0.88529 1.79422 1.80938 1.79250 0.21227 0.20997 0.21162 0.63765 0.83173 0.62860 0.55280 0.94615 0.48625 1.13243 0.85935 0.95020 0.90156 1.15900 0.95400 1.28743 0.39249 0.16235 0.44798 1.15941 0.83091 0.83020 0.75087 0.89310 0.90097 1.21353 0.06229 0.04954 0.40411 1.17433 0.81420 0.73416 0.60911 0.89490 0.83672 0.90459 0.08639 0.10667 0.17787 1.17434 0.81421 0.73456 0.60714 0.85305 0.85191 0.92788 0.06918 0.12898 0.19352 1.17437 0.81420 0.73561 0.59834 0.79064 0.92605 0.90523 0.01139 0.13862 0.16619 1.17441 0.81415 0.74457 0.61345 0.82224 0.81818 0.94611 0.08579 0.11624 0.18221 1.17441 0.81415 0.74472 0.61141 0.89442 0.77886 0.91276 0.12565 0.09442 0.16228 1.17437 0.81418 0.71810 0.79214 0.77214 0.92745 0.92649 0.10180 0.23990 0.25390 0.50889 0.29707 0.51513 0.28097 0.51369 0.27177 0.50953 0.29675 0.51044 0.30482 0.51314 0.26108 0.51190 0.29416 0.51567 0.26906 0.51565 0.26915 0.51196 0.29386 0.50843 0.21088 0.51278 0.22488 0.49432 0.41278 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 S O N C C C C C C H H H H H H H H H H H H H -0.024234 -0.246789 -0.094933 -0.338944 -0.354764 -0.260650 -0.317346 -0.313077 -0.720473 0.194036 0.203896 0.214545 0.193717 0.184743 0.225771 0.193943 0.215266 0.215201 0.194178 0.280684 0.262336 0.092896 0.00000 4.28549910e-02 -8.17118697e-02 -2.64852175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1089 -0.2077 -0.6732 0.7129 -82.0169 -58.7984 -62.1174 3.8223 5.8497 1.0814 -14.3726 8.8458 5.5268 3.8223 5.8497 1.0814 127.1445 -6.8797 3.0231 46.0909 -1.0363 -12.1211 26.2257 -1.6345 1.4629 -2.3362 -2943.9053 -356.1823 -145.9006 73.4497 103.4515 24.4486 -0.3756 -4.1011 -4.7030 -484.7492 -421.4851 -89.4515 12.3075 -5.6461 7.6607 0 -763.8679326 5.009E-9 1.791E-5 -10.6857131,6.5766477,4.1090654,2.8418127,4.3490949,0.8039586 C01 [X(C6H13N1O1S1)] 0.042855 -0.0817119 -0.2648522 @ 0.000026833 0.000014653 0.000027432 0.000007238 -0.000023665 0.000001620 -0.000027637 -0.000010226 0.000039661 -0.000001024 -0.000001731 -0.000014981 0.000032540 0.000018512 -0.000036099 0.000005655 0.000002513 0.000022644 -0.000003222 -0.000056548 -0.000001444 0.000016142 0.000021127 0.000018606 0.000030723 0.000019577 -0.000002643 -0.000022700 0.000004415 -0.000000830 -0.000006725 -0.000001511 -0.000013017 0.000017119 -0.000003248 0.000010518 -0.000009877 -0.000004748 0.000017160 -0.000016096 0.000015006 -0.000009192 0.000005868 0.000006650 0.000007647 -0.000013096 0.000000154 -0.000019237 -0.000011112 0.000008957 -0.000022606 0.000008075 -0.000028085 -0.000018989 -0.000002468 -0.000026040 -0.000021982 -0.000001995 0.000012377 0.000007453 -0.000016671 0.000009829 0.000006963 -0.000017570 0.000022032 0.000001317 134.1353 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(4,5)/rA:22SONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s1s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000020666 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.1353 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(4,5)/rA:22SONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s1s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6742.inp" -scrdir="/scratch/" chk=000020666-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 (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| 0.000246 0.000053 0.022653 0.006193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.0830682132 124 280 124 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1353 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(4,5)/rA:22SONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s1s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.069242 0.000000 4.202740 2.907117 0.000000 4.892080 2.483363 1.486365 0.000000 5.289768 2.483251 1.487098 2.437936 0.000000 2.859732 4.317400 1.482499 2.478699 2.475996 0.000000 6.293225 1.471876 2.477681 1.537986 2.869097 3.822614 0.000000 6.600900 1.472587 2.475933 2.867666 1.537909 3.819253 2.404633 0.000000 1.897276 5.307554 2.497136 3.172951 3.792972 1.539400 4.467851 4.919132 0.000000 5.177862 2.768855 2.159125 1.119923 2.740812 2.796074 2.178551 3.305190 3.711046 0.000000 4.516848 3.427703 2.129726 1.105607 3.399205 2.699460 2.167120 3.857203 2.834103 1.799899 0.000000 5.225319 3.431733 2.122111 3.394162 1.106392 2.683512 3.858165 2.172630 3.929041 3.754328 4.230740 0.000000 5.583196 2.766619 2.166034 2.747886 1.119267 2.802236 3.307503 2.175633 4.288553 2.575127 3.765386 1.801219 0.000000 3.031746 4.609533 2.166701 2.667462 2.947057 1.120216 4.143581 4.325978 2.188667 2.526398 2.885623 3.316023 2.845071 0.000000 3.001264 4.810860 2.111433 3.397609 2.545929 1.105414 4.582017 3.998444 2.158246 3.679259 3.755226 2.290388 2.871214 1.786540 0.000000 6.365575 2.122796 2.752729 2.177139 3.283412 4.104634 1.111462 2.679509 4.473900 3.098391 2.478139 4.076933 3.996890 4.661985 4.808975 0.000000 6.984463 2.061707 3.442008 2.192419 3.851172 4.657205 1.102570 3.332441 5.217698 2.485013 2.549275 4.890874 4.093193 4.800008 5.507869 1.810300 0.000000 7.455853 2.062893 3.441097 3.851731 2.192299 4.654190 3.332669 1.102535 5.872181 4.093810 4.891038 2.557731 2.480981 5.070094 4.667811 3.665820 4.113019 0.000000 6.674125 2.123096 2.747202 3.277184 2.177019 4.097544 2.677274 1.111433 4.932411 3.991103 4.071583 2.482250 3.095985 4.825739 4.236645 2.469596 3.664964 1.810539 0.000000 2.425940 5.470195 2.763911 3.633702 3.964593 2.180978 4.666775 4.921971 1.101327 4.389305 3.334075 3.921754 4.687826 3.104080 2.485293 4.422958 5.513723 5.881486 4.694517 0.000000 2.472830 5.280119 2.797485 2.933811 4.249804 2.209447 4.197552 5.188578 1.101912 3.481363 2.241462 4.620260 4.707305 2.584447 3.098293 4.201008 4.764093 6.214375 5.212126 1.788459 0.000000 1.386797 7.074282 4.390926 4.778436 5.453823 3.027383 6.288377 6.807709 2.466516 4.778291 4.395059 5.585656 5.497112 2.678566 3.388343 6.572798 6.827463 7.633918 7.080707 3.373272 2.691939 0.000000 C6H13NOS 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 0 134.1353 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(4,5)/rA:22SONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s1s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.9851535 0.5243333 0.4846646 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17247 LenC2= 3374 LenP2D= 11701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -763.737774680409 -763.769618531729 -0.031843851320 -763.858958328716 -0.089339796987 -763.862074876718 -0.003116548003 -763.867711731529 -0.005636854811 -763.867829573205 -0.000117841676 -763.867848418985 -0.000018845780 -763.867849523405 -0.000001104419 -763.867884548486 -0.000035025081 -763.867884649645 -0.000000101159 -763.867884642452 0.000000007194 -763.867884679408 -0.000000036956 -763.867884680891 -0.000000001483 -763.867884680948 -0.000000000057 -763.867884680957 -0.000000000009 -763.867884681 15 7.609711766011e+02 -2.878732523455e+03 8.138103939602e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31095501. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31092156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.87D-15 1.45D-09 XBig12= 1.06D+02 3.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 1.57D+01 6.73D-01. 66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 7.53D-02 3.52D-02. 66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 1.98D-05 4.66D-04. 30 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 8.54D-10 5.23D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 8.10D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.000 0.408 80.759 -3.711 2.364 74.684 161.007 3.772 128.435 -4.403 7.311 130.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539.900S 2017-04-25T15:15:57.000+02:00 -88.07941 -18.76012 -14.00048 -9.94169 -9.94099 -9.93171 -9.93047 -9.92683 -9.92653 -7.68121 -5.70451 -5.69992 -5.68961 -0.93384 -0.84605 -0.72638 -0.70168 -0.65816 -0.60075 -0.58965 -0.54526 -0.50692 -0.45377 -0.43729 -0.42309 -0.41842 -0.40343 -0.39045 -0.37158 -0.35636 -0.35250 -0.33945 -0.32518 -0.31794 -0.30347 -0.28847 -0.25873 -0.20800 -0.20086 -0.17576 -0.00001 0.01651 0.05390 0.07950 0.09292 0.09474 0.10502 0.12264 0.12730 0.13159 0.13638 0.14736 0.15816 0.16199 0.17590 0.18142 0.19134 0.19744 0.20217 0.21021 0.21363 0.22484 0.24611 0.26961 0.29696 0.31557 0.31642 0.32589 0.33034 0.34093 0.36387 0.36660 0.37560 0.41776 0.41844 0.43348 0.44957 0.46055 0.48010 0.51061 0.56686 0.57189 0.59103 0.62446 0.72143 0.73372 0.77790 0.78684 0.84387 0.88466 0.89468 0.89798 0.92061 0.94851 0.95400 0.98448 0.99010 1.04381 1.05059 1.08168 1.09699 1.11367 1.12805 1.13929 1.18644 1.19935 1.23543 1.32176 1.47534 1.50611 1.70398 5.11636 5.14788 5.15171 7.32907 22.45272 22.52896 22.54765 22.59309 22.62890 22.64559 31.52367 41.52115 191.55487 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 S O N C C C C C C H H H H H H H H H H H H H -0.024238 -0.246849 -0.095007 -0.338859 -0.354649 -0.260548 -0.317225 -0.313034 -0.720466 0.193991 0.203869 0.214520 0.193678 0.184712 0.225749 0.193901 0.215230 0.215188 0.194151 0.280675 0.262322 0.092888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O N C C C C C C 0.068651 -0.246849 -0.095007 0.059001 0.053549 0.149913 0.091907 0.096305 -0.177469 0.00000 4.32604308e-02 9.48180151e-02 2.60401349e-01 1.14000280e+02 4.08122736e-01 8.07594063e+01 -3.71050787e+00 2.36405888e+00 7.46839021e+01 -24.7727 -8.2838 -0.0026 -0.0022 -0.0021 14.6537 50.8505 59.4443 100.7192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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