Gaussian 09 GINC-KIMIK2030 CBGUSER 000132101 EM64L-G09RevD.01 15-Jul-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 162.1454 0 1 AuxInfo=1/0/N:10,8,9,11,7,5,6,4,2,3,1/CRV:7.3,9.1,10.1,11.3/rA:26S3O1O1NCC3CCCCCHHHHHHHHHHHHHHH/rB:;s1;;s1;s2s4s5;s4;s5;s4;s7;s1;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31887.inp" -scrdir="/scratch/" chk=000132101.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132101 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 11 6 6 7 9 6 8 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4931 1.8329 1.807 1.2359 1.3985 1.4604 1.4581 1.5271 1.5271 1.0919 1.5148 1.0925 1.0962 1.0948 1.0962 1.0953 1.0934 1.093 1.094 1.0947 1.0943 1.0945 1.0909 1.0924 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 3 3 5 6 6 7 1 1 1 6 6 8 2 2 4 4 4 4 10 10 13 5 5 5 15 15 16 4 4 4 18 18 19 7 7 7 21 21 22 1 1 1 24 24 25 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 11 11 7 9 9 6 8 12 8 12 12 4 5 5 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 106.6387 107.9516 95.0044 125.3856 119.3393 115.156 108.8335 109.6704 105.4578 111.2353 111.6129 109.8542 122.9383 119.5904 117.4692 111.4916 110.3968 108.6639 109.7113 110.1448 106.2947 111.1091 111.2895 111.2549 107.2232 107.9841 107.7999 109.1499 111.8994 108.9574 108.6204 109.6296 108.5605 111.3649 111.5491 110.254 107.5612 107.8717 108.0903 111.4117 110.4331 107.8515 110.4126 108.0758 108.547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 11 11 11 3 3 3 5 5 5 7 7 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 8 8 12 12 1 1 1 6 6 6 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 8 12 6 8 12 24 25 26 24 25 26 2 5 2 5 10 13 14 10 13 14 18 19 20 18 19 20 2 4 2 4 2 4 15 16 17 15 16 17 15 16 17 21 22 23 21 22 23 21 22 23 -170.4306 67.6768 -50.5565 -59.9993 178.108 59.8747 -179.5421 57.373 -61.0901 71.1581 -51.9267 -170.3898 175.8253 -4.702 -0.0049 179.4677 -90.0093 32.2084 148.4119 85.9752 -151.8071 -35.6036 114.7405 -5.5165 -125.5705 -61.5044 178.2386 58.1846 -31.0609 149.4481 89.8761 -89.6149 -147.0393 33.4696 179.4892 60.0781 -60.1606 59.0447 -60.3664 179.3949 -65.0425 175.5464 55.3077 -61.5291 58.6575 178.7616 175.8591 -63.9543 56.1498 59.1866 179.3732 -60.5227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 156 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= 5050 NPrTT= 24585 LenC2= 4824 LenP2D= 16223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.79D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00242 0.00349 0.00458 0.00554 0.00664 0.00894 0.01114 0.02339 0.03665 0.03930 0.04249 0.05079 0.05516 0.05542 0.05633 0.05737 0.05752 0.06952 0.07429 0.07479 0.07678 0.07833 0.08450 0.09672 0.11828 0.12979 0.13363 0.14949 0.15631 0.16000 0.16001 0.16003 0.16017 0.16054 0.16090 0.16109 0.16240 0.16937 0.17482 0.18717 0.20752 0.22250 0.23094 0.24993 0.25251 0.26097 0.27602 0.29156 0.30698 0.31551 0.33637 0.34134 0.34198 0.34211 0.34273 0.34293 0.34323 0.34338 0.34391 0.34418 0.34468 0.34576 0.34702 0.35028 0.35356 0.36216 0.37852 0.39003 0.46519 0.59275 0.91461 RFO step: Lambda=-1.97867152D-07. 1 2 3 0.00253195 0.00000403 0.00000000 0.00000372 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.16791 3.75652 3.63420 2.41529 2.62545 2.79974 2.78891 2.88241 2.90203 2.08627 2.92030 2.08384 2.09212 2.09006 2.08626 2.08959 2.09027 2.07966 2.09064 2.08667 2.08792 2.08842 2.07773 2.07989 2.07801 1.75815 1.81560 1.68542 2.17255 2.07276 2.03771 1.88983 1.83074 1.77673 2.00174 2.00216 1.93901 2.13160 2.09274 2.05882 1.97859 1.91078 1.87640 1.92142 1.91359 1.85876 1.93926 1.93652 1.90348 1.88693 1.88931 1.90753 1.93675 1.88761 1.92675 1.90706 1.89815 1.90729 1.94317 1.93851 1.92371 1.88591 1.88382 1.88676 1.89626 1.87116 1.83956 1.97276 1.94765 1.92958 -2.96875 1.16954 -0.85247 -1.12442 3.01387 0.99186 2.99489 0.85748 -1.19875 1.20021 -0.93719 -2.99342 3.13135 -0.01895 0.00996 -3.14034 -1.68327 0.46952 2.48200 1.43849 -2.69191 -0.67942 2.09560 0.00408 -2.08179 -1.02735 -3.11886 1.07845 -0.50981 2.64029 1.52752 -1.60557 -2.48026 0.66984 -2.97444 1.20890 -0.89320 1.23788 -0.86197 -2.96407 -1.06797 3.11537 1.01327 -1.01612 1.08642 -3.10611 3.12014 -1.06051 1.03014 1.08078 -3.09987 -1.00921 -0.00019 -0.00005 0.00009 -0.00007 -0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 -0.00006 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00018 0.00063 0.00046 0.00021 0.00000 0.00000 0.00017 -0.00017 0.00023 0.00000 0.00011 0.00006 0.00005 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 0.00005 0.00004 0.00003 0.00013 0.00006 -0.00005 -0.00005 0.00004 0.00003 0.00000 -0.00017 0.00018 -0.00021 0.00016 0.00005 0.00016 0.00000 -0.00016 0.00005 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00019 -0.00017 0.00005 -0.00004 0.00039 -0.00002 -0.00016 -0.00006 0.00005 0.00022 -0.00003 -0.00002 -0.00004 -0.00005 -0.00013 0.00007 0.00010 0.00006 -0.00016 0.00018 -0.00001 -0.00016 0.00006 0.00009 -0.00017 0.00017 0.00010 -0.00010 0.00025 0.00018 0.00078 0.00096 0.00077 0.00065 0.00083 0.00064 0.00078 0.00093 -0.00002 0.00014 -0.00032 -0.00034 -0.00037 0.00046 0.00045 0.00042 0.00280 0.00265 0.00268 0.00206 0.00192 0.00195 -0.00045 -0.00061 -0.00079 -0.00094 -0.00076 -0.00091 -0.00178 -0.00149 -0.00139 -0.00155 -0.00126 -0.00116 -0.00164 -0.00135 -0.00125 -0.00054 -0.00052 -0.00056 -0.00050 -0.00047 -0.00051 -0.00051 -0.00049 -0.00053 -0.00039 -0.00007 0.00009 -0.00007 -0.00006 0.00001 -0.00003 0.00001 0.00006 -0.00005 -0.00002 -0.00002 -0.00004 0.00000 0.00003 -0.00008 -0.00006 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00016 0.00021 -0.00007 0.00026 -0.00015 -0.00009 -0.00004 -0.00009 -0.00009 -0.00022 0.00026 0.00016 -0.00030 0.00001 0.00029 0.00000 0.00025 -0.00009 0.00000 -0.00010 -0.00007 -0.00001 -0.00012 0.00023 -0.00011 0.00007 -0.00007 -0.00029 -0.00001 0.00020 0.00027 0.00008 -0.00025 0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00013 0.00014 -0.00017 -0.00006 0.00014 0.00008 0.00026 0.00059 0.00048 0.00049 0.00082 0.00072 0.00094 0.00101 0.00094 0.00076 0.00083 0.00075 0.00037 0.00063 -0.00052 -0.00026 0.00009 0.00028 0.00028 0.00096 0.00115 0.00115 0.00416 0.00400 0.00419 0.00333 0.00317 0.00337 -0.00173 -0.00199 -0.00199 -0.00225 -0.00173 -0.00199 -0.00081 -0.00059 -0.00057 -0.00058 -0.00036 -0.00035 -0.00089 -0.00067 -0.00066 -0.00029 -0.00035 -0.00033 -0.00062 -0.00067 -0.00065 -0.00047 -0.00053 -0.00051 -0.00021 0.00055 0.00055 0.00014 -0.00006 0.00001 0.00014 -0.00016 0.00028 -0.00004 0.00009 0.00004 0.00001 0.00000 0.00007 -0.00013 -0.00006 -0.00001 0.00007 0.00001 0.00000 0.00001 0.00007 0.00002 0.00001 0.00029 0.00027 -0.00012 0.00021 -0.00012 -0.00006 -0.00003 -0.00025 0.00008 -0.00044 0.00042 0.00021 -0.00013 0.00000 0.00013 0.00005 0.00019 -0.00010 0.00000 -0.00009 -0.00006 -0.00020 -0.00029 0.00029 -0.00014 0.00045 -0.00009 -0.00045 -0.00007 0.00025 0.00050 0.00004 -0.00027 -0.00002 -0.00007 -0.00008 0.00002 0.00009 0.00006 -0.00030 0.00032 -0.00018 -0.00022 0.00020 0.00017 0.00008 0.00076 0.00059 0.00039 0.00107 0.00089 0.00172 0.00196 0.00171 0.00141 0.00165 0.00139 0.00115 0.00157 -0.00054 -0.00012 -0.00023 -0.00006 -0.00008 0.00143 0.00160 0.00157 0.00695 0.00665 0.00688 0.00539 0.00509 0.00532 -0.00218 -0.00259 -0.00278 -0.00319 -0.00249 -0.00290 -0.00258 -0.00207 -0.00196 -0.00213 -0.00162 -0.00151 -0.00253 -0.00202 -0.00191 -0.00083 -0.00087 -0.00088 -0.00111 -0.00115 -0.00116 -0.00099 -0.00102 -0.00104 3.16770 3.75707 3.63475 2.41543 2.62539 2.79975 2.78905 2.88226 2.90232 2.08623 2.92038 2.08388 2.09213 2.09006 2.08632 2.08946 2.09021 2.07965 2.09071 2.08668 2.08792 2.08843 2.07780 2.07990 2.07802 1.75843 1.81587 1.68531 2.17276 2.07264 2.03765 1.88979 1.83049 1.77681 2.00131 2.00258 1.93922 2.13146 2.09274 2.05895 1.97865 1.91096 1.87629 1.92141 1.91350 1.85870 1.93906 1.93623 1.90377 1.88678 1.88976 1.90744 1.93630 1.88754 1.92700 1.90755 1.89819 1.90701 1.94315 1.93844 1.92364 1.88593 1.88392 1.88682 1.89596 1.87148 1.83938 1.97254 1.94785 1.92975 -2.96867 1.17030 -0.85188 -1.12403 3.01494 0.99276 2.99661 0.85944 -1.19704 1.20162 -0.93554 -2.99203 3.13250 -0.01738 0.00942 -3.14046 -1.68350 0.46946 2.48192 1.43992 -2.69031 -0.67785 2.10255 0.01073 -2.07491 -1.02196 -3.11377 1.08377 -0.51199 2.63770 1.52474 -1.60876 -2.48275 0.66693 -2.97702 1.20682 -0.89516 1.23575 -0.86359 -2.96558 -1.07050 3.11335 1.01136 -1.01695 1.08555 -3.10699 3.11902 -1.06166 1.02898 1.07979 -3.10089 -1.01025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000028 0.008409 0.002532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.630656e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 11 6 6 7 9 6 8 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.6764 1.9879 1.9231 1.2781 1.3893 1.4816 1.4758 1.5253 1.5357 1.104 1.5454 1.1027 1.1071 1.106 1.104 1.1058 1.1061 1.1005 1.1063 1.1042 1.1049 1.1051 1.0995 1.1006 1.0996 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 3 3 5 6 6 7 1 1 1 6 6 8 2 2 4 4 4 4 10 10 13 5 5 5 15 15 16 4 4 4 18 18 19 7 7 7 21 21 22 1 1 1 24 24 25 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 11 11 7 9 9 6 8 12 8 12 12 4 5 5 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 100.7344 104.026 96.5676 124.478 118.7602 116.7523 108.2792 104.8937 101.7993 114.6914 114.7152 111.0969 122.1314 119.9051 117.9615 113.365 109.4794 107.5095 110.0891 109.6407 106.4989 111.1113 110.9546 109.0615 108.1129 108.2495 109.2935 110.9674 108.152 110.3947 109.2664 108.756 109.2794 111.3354 111.0685 110.2207 108.0546 107.9351 108.1034 108.6475 107.2094 105.3989 113.0309 111.5923 110.5569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 11 11 11 3 3 3 5 5 5 7 7 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 8 8 12 12 1 1 1 6 6 6 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 6 8 12 6 8 12 24 25 26 24 25 26 2 5 2 5 10 13 14 10 13 14 18 19 20 18 19 20 2 4 2 4 2 4 15 16 17 15 16 17 15 16 17 21 22 23 21 22 23 21 22 -170.0969 67.0099 -48.8428 -64.4246 172.6822 56.8295 171.5943 49.1298 -68.6834 68.7672 -53.6973 -171.5105 179.4133 -1.0856 0.5707 -179.9282 -96.4443 26.9015 142.2082 82.4194 -154.2348 -38.9281 120.0689 0.2338 -119.2777 -58.8626 -178.6977 61.7908 -29.21 151.2774 87.5203 -91.9923 -142.1086 38.3788 -170.4227 69.2648 -51.1764 70.9251 -49.3874 -169.8285 -61.1902 178.4973 58.0562 -58.2191 62.2473 -177.9668 178.7706 -60.763 59.0229 61.9242 -177.6093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.1454 AuxInfo=1/0/N:10,8,9,11,7,5,6,4,2,3,1/CRV:7.3,9.1,10.1,11.3/rA:26S3O1O1NCC3CCCCCHHHHHHHHHHHHHHH/rB:;s1;;s1;s2s4s5;s4;s5;s4;s7;s1;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901402 0.000000 1.493094 4.343876 0.000000 3.986905 2.315785 5.067874 0.000000 1.832926 2.392358 2.675106 2.501568 0.000000 2.738374 1.235926 3.974229 1.398480 1.527068 0.000000 4.614121 3.668884 5.353813 1.460356 2.954943 2.540405 0.000000 2.752420 3.226917 3.201440 3.311919 1.527052 2.520528 3.600353 0.000000 5.133976 2.794712 6.358275 1.458058 3.851307 2.465742 2.463498 4.595758 0.000000 4.923879 4.408015 5.524255 2.459273 3.618143 3.356843 1.514766 4.610065 3.226609 0.000000 1.807000 3.123514 2.675390 3.902818 2.683786 2.982519 4.506543 4.093292 4.832948 4.315380 0.000000 2.370385 3.235069 2.784086 2.663805 1.091906 2.180029 2.594152 2.157947 4.095770 2.934197 2.766214 0.000000 4.336668 3.939156 4.844574 2.106690 2.584427 2.720334 1.092457 2.909591 3.350884 2.145752 4.574321 2.117709 0.000000 5.637334 4.373674 6.390643 2.087820 3.916153 3.356424 1.096234 4.313475 2.549730 2.154066 5.568186 3.631312 1.751349 0.000000 3.740377 3.634969 4.194496 3.111574 2.175913 2.774243 3.155998 1.094779 4.327401 4.378517 4.859496 2.542975 2.383917 3.644408 0.000000 2.953877 3.085984 3.585029 3.763122 2.179229 2.787976 4.357904 1.096181 4.840707 5.456289 4.457180 3.075817 3.812577 4.992619 1.763754 0.000000 2.953781 4.186922 2.857950 4.255865 2.178121 3.479997 4.315845 1.095287 5.608526 5.155720 4.432911 2.483985 3.461109 5.053662 1.771623 1.770684 0.000000 5.594456 3.482914 6.776803 2.089835 4.437902 3.141161 2.729990 5.388148 1.093402 2.968319 4.943133 4.486307 3.772435 2.806210 5.162758 5.739371 6.334754 0.000000 5.090553 2.369351 6.453226 2.123554 4.081182 2.561419 3.411506 4.811421 1.093030 4.158267 4.833506 4.555858 4.181718 3.592055 4.699425 4.826650 5.870996 1.775792 0.000000 5.938473 3.592590 7.099437 2.087872 4.474831 3.204329 2.702093 4.926278 1.094015 3.691335 5.819331 4.704160 3.514041 2.344158 4.430758 5.149082 5.942122 1.787762 1.775624 0.000000 5.561638 4.643487 6.313874 2.749659 4.373659 3.785366 2.168214 5.453895 3.013756 1.094722 4.704770 3.832935 3.065337 2.504565 5.226473 6.194801 6.099745 2.405381 3.929472 3.511076 0.000000 4.180795 4.177032 4.700076 2.730274 3.194270 3.183318 2.170144 4.405401 3.684133 1.094252 3.398035 2.415584 2.529079 3.074618 4.432371 5.260419 4.847191 3.452525 4.431290 4.363919 1.765978 0.000000 5.665648 5.421742 6.042467 3.404243 4.332593 4.304706 2.154107 5.146467 4.167821 1.094454 5.133384 3.490832 2.460225 2.496348 4.808979 6.091134 5.537123 3.897890 5.160745 4.452386 1.769639 1.771714 0.000000 2.427901 2.539126 3.610936 3.515138 2.960013 2.673099 4.377945 4.396326 4.163277 4.253102 1.090931 3.215820 4.673199 5.355200 5.055301 4.632945 4.959725 4.226880 4.019183 5.210819 4.424712 3.489156 5.211321 0.000000 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0.22245 -1.12647 1.43959 1.12343 0.66280 0.76745 -0.82061 -0.22737 0.34496 -0.00223 -0.43625 -1.36755 -0.95831 0.10978 0.48165 0.27870 -0.19301 0.25772 0.02242 0.00633 0.02951 0.07653 -0.10644 0.06872 0.01826 -0.12217 -0.00571 0.02845 0.01148 0.01666 0.00777 0.03238 0.01671 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74111 1.22723 0.97890 1.00467 1.14299 0.70718 1.79469 1.80646 1.79441 0.21047 0.20799 0.21013 0.66441 0.82242 0.66832 0.29464 0.50144 0.33603 1.13244 0.85924 0.96756 0.84769 1.29109 1.06163 1.05573 0.43722 0.23975 0.36177 1.13258 0.85915 0.95352 1.05263 1.08166 1.12140 1.17876 0.41682 0.41926 0.49177 1.15918 0.83110 0.82121 0.67866 0.95643 0.98763 1.14095 0.05731 0.11194 0.37523 1.17424 0.81393 0.71059 0.74297 0.84933 0.92998 0.88813 0.10827 0.22277 0.11034 1.17449 0.81406 0.78510 0.22583 0.86456 0.85460 0.78296 0.04890 0.05926 0.13984 1.17426 0.81427 0.73556 0.61612 0.95623 0.79425 0.91192 0.19642 0.05148 0.12856 1.17419 0.81429 0.72308 0.69355 0.94046 0.94673 0.84326 0.21908 0.22384 0.10529 1.17420 0.81435 0.73399 0.69178 0.84788 0.93100 0.93410 0.13444 0.18947 0.18457 1.17420 0.81435 0.72856 0.66035 0.93162 0.90331 0.89714 0.22079 0.16700 0.15471 1.17415 0.81421 0.72610 0.79468 0.94803 0.94737 0.87108 0.21804 0.22665 0.14887 0.51577 0.19216 0.52140 0.23670 0.51812 0.25760 0.51294 0.26616 0.50953 0.24011 0.50873 0.22410 0.51718 0.25614 0.50673 0.20996 0.51615 0.25612 0.51428 0.26197 0.51489 0.26461 0.51276 0.25854 0.50425 0.21057 0.50847 0.24130 0.50670 0.22125 6.2542 -1.6688 0.1552 6.4748 -84.9256 -81.6592 -69.5256 -6.5052 -3.5605 -1.5593 -6.2221 -2.9557 9.1779 -6.5052 -3.5605 -1.5593 126.5469 -4.5513 -6.6935 25.5921 28.9459 9.0097 2.8232 2.9977 -7.2429 4.4747 -2033.6374 -596.3535 -538.8429 -60.6347 -29.3450 10.0749 2.4738 1.0912 9.0190 -414.8114 -364.6096 -189.3509 0.3217 4.8114 5.4412 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 0 162.1454 AuxInfo=1/0/N:10,8,9,11,7,5,6,4,2,3,1/CRV:7.3,9.1,10.1,11.3/rA:26S3O1O1NCC3CCCCCHHHHHHHHHHHHHHH/rB:;s1;;s1;s2s4s5;s4;s5;s4;s7;s1;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.983553 0.000000 1.676387 4.556019 0.000000 4.119776 2.335100 5.231289 0.000000 1.987864 2.429830 2.829002 2.498807 0.000000 2.860103 1.278117 4.150962 1.389326 1.525307 0.000000 4.781089 3.709722 5.491193 1.481557 2.945998 2.540802 0.000000 2.806994 3.302000 3.204363 3.393258 1.535690 2.577187 3.641671 0.000000 5.246974 2.787251 6.538107 1.475826 3.859652 2.466043 2.518238 4.697543 0.000000 5.226004 4.562044 5.780295 2.529650 3.721490 3.462445 1.545355 4.721360 3.296462 0.000000 1.923134 3.368238 2.841027 4.172547 2.919682 3.251847 4.805885 4.272047 5.083086 4.721470 0.000000 2.463324 3.297437 2.813847 2.746435 1.104008 2.225656 2.692818 2.190365 4.186138 3.097888 2.912205 0.000000 4.451975 3.945758 4.902535 2.121461 2.527724 2.686278 1.102719 2.900362 3.406370 2.185122 4.811115 2.181815 0.000000 5.781984 4.380354 6.508183 2.099442 3.883267 3.332172 1.107100 4.318809 2.613788 2.182637 5.876436 3.729951 1.770615 0.000000 3.826501 3.854250 4.126661 3.317051 2.192064 2.943085 3.233135 1.106015 4.594002 4.458627 5.086777 2.556721 2.363231 3.697229 0.000000 3.051503 3.101109 3.722335 3.739431 2.188563 2.777835 4.299041 1.104000 4.822686 5.506591 4.673672 3.109031 3.715716 4.865238 1.789219 0.000000 2.839478 4.187015 2.641791 4.360710 2.165687 3.505026 4.443624 1.105763 5.725322 5.331989 4.445299 2.505483 3.576032 5.174255 1.792192 1.802283 0.000000 5.786983 3.554329 7.026820 2.137726 4.501203 3.203585 2.801443 5.520157 1.106124 3.049315 5.263164 4.616171 3.847235 2.887369 5.418359 5.766650 6.482463 0.000000 5.073996 2.267438 6.542352 2.097896 4.015142 2.493104 3.433393 4.864529 1.100511 4.200179 4.939044 4.550623 4.190901 3.647595 4.959790 4.782157 5.896964 1.799433 0.000000 6.050580 3.537668 7.280362 2.130721 4.490774 3.192806 2.814375 5.035007 1.106320 3.805346 6.089863 4.844119 3.635954 2.468737 4.725775 5.091432 6.104751 1.798445 1.799738 0.000000 5.850135 4.786312 6.584700 2.803337 4.466046 3.880284 2.202065 5.565439 3.064300 1.104217 5.104963 3.978254 3.109654 2.552332 5.342177 6.236942 6.262081 2.466519 3.964570 3.600392 0.000000 4.538255 4.403677 4.993361 2.829891 3.350945 3.349350 2.199195 4.545974 3.780263 1.104878 3.833897 2.571887 2.545770 3.107416 4.513275 5.385182 5.011135 3.562714 4.488180 4.496512 1.787814 0.000000 6.005855 5.576760 6.321102 3.474052 4.454598 4.411515 2.188620 5.256216 4.234001 1.105147 5.574775 3.693544 2.522005 2.509676 4.837579 6.134218 5.751807 3.972399 5.207082 4.561541 1.786677 1.789119 0.000000 2.501898 2.781879 3.777622 3.736544 3.123350 2.908130 4.610914 4.554050 4.376308 4.573179 1.099488 3.294448 4.842497 5.605554 5.298865 4.819443 4.962772 4.505577 4.103749 5.432717 4.750029 3.829959 5.553278 0.000000 2.482401 3.918821 2.926113 4.096978 2.945847 3.448511 4.395954 4.334369 5.128099 4.054495 1.100629 2.524363 4.365908 5.495002 4.991408 4.965760 4.446136 5.188248 5.214703 6.109110 4.522156 3.050172 4.786295 1.834974 0.000000 2.455756 4.241899 3.063886 5.258815 3.889856 4.290192 5.897753 5.113440 6.107144 5.736204 1.099637 3.884380 5.872961 6.972578 6.006862 5.448161 5.134353 6.250811 5.876208 7.131533 6.085922 4.789357 6.549245 1.818771 1.808464 0.000000 1.3655338 0.5596930 0.5393154 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= 147 147 147 147 147 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 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= 5050 NPrTT= 24585 LenC2= 4792 LenP2D= 15984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.21D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -877.747248320333 -877.396647697020 0.350600623313 -877.930589883808 -0.533942186787 -878.031656233726 -0.101066349918 -878.185803340320 -0.154147106593 -878.190905302026 -0.005101961706 -878.197281119822 -0.006375817796 -878.197619859190 -0.000338739368 -878.197637388352 -0.000017529162 -878.197638618126 -0.000001229775 -878.197618624152 0.000019993975 -878.197618853307 -0.000000229155 -878.197618825075 0.000000028232 -878.197618874186 -0.000000049111 -878.197618876144 -0.000000001958 -878.197618876323 -0.000000000178 -878.197618876346 -0.000000000023 -878.197618876362 -0.000000000016 -878.197618876357 0.000000000005 -878.197618876 19 8.760158603826e+02 -3.657573548931e+03 1.107821438801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46057776e+00 -6.56546313e-01 6.10427094e-02 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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.053581106 0.135417061 0.033152851 -0.006199284 0.047945904 0.019441907 -0.101363922 -0.113529813 -0.046149729 -0.013614884 0.012506070 -0.003483465 0.036091072 -0.006315488 -0.018543184 0.015060141 -0.042368968 -0.018499835 -0.005073422 -0.000202212 -0.004086168 -0.003693353 0.001867926 -0.003485074 0.001805777 0.002256230 0.001162427 0.003850542 -0.009382582 0.005810742 0.009592576 -0.011469013 0.037046709 -0.000329963 -0.009422983 0.000274355 -0.004467770 -0.001095092 -0.006079539 0.005752988 0.001301208 -0.002748590 0.005588419 -0.001848854 -0.003022844 -0.001006980 0.005935864 0.000283865 -0.004637143 -0.004295353 -0.000813756 0.007165737 -0.001344126 0.007084857 -0.005858416 0.002554084 0.000550160 0.007665072 0.001710553 -0.003689277 0.004273435 0.001005798 0.004720209 -0.006171042 -0.000788471 0.002272943 0.001823573 -0.007157477 -0.001095633 0.003167092 0.004568534 -0.000796576 0.002518110 -0.007266695 -0.000994687 -0.005519463 -0.000582103 0.001687333 0.135417061 0.027111227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.237877777160 -878.237887700576 -0.000009923415 -878.237883489501 0.000004211075 -878.237887997327 -0.000004507826 -878.237888151850 -0.000000154523 -878.237888154810 -0.000000002960 -878.237888157010 -0.000000002200 -878.237888157037 -0.000000000027 -878.237888157054 -0.000000000017 -878.237888157 9 8.748044090750e+02 -3.604632347111e+03 1.082334223160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -88.178320 -18.740482 -18.715311 -14.048182 -10.010990 -9.958202 -9.948455 -9.933952 -9.920646 -9.911164 -9.903715 -7.774601 -5.794958 -5.793548 -5.787360 -0.954356 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74122 1.22707 0.98127 1.00361 1.14188 0.79725 1.79350 1.80251 1.79319 0.21121 0.20915 0.21099 0.63878 0.76084 0.63903 0.39992 0.55254 0.39794 1.13252 0.85919 0.97004 0.86768 1.28801 1.03370 1.05355 0.45336 0.25375 0.38063 1.13286 0.85903 0.97149 1.03477 1.06394 1.02210 1.16614 0.45867 0.41843 0.51492 1.15922 0.83109 0.82279 0.68873 0.95642 0.98327 1.12887 0.06018 0.12813 0.36815 1.17442 0.81396 0.71662 0.74885 0.79763 0.91534 0.86798 0.12623 0.21311 0.10857 1.17454 0.81411 0.78621 0.24173 0.85905 0.84718 0.77502 0.02941 0.05291 0.15778 1.17432 0.81429 0.73386 0.63550 0.95119 0.78412 0.89690 0.18388 0.05206 0.13245 1.17422 0.81432 0.72271 0.70518 0.93732 0.94316 0.83336 0.22002 0.21769 0.09880 1.17424 0.81437 0.73218 0.70383 0.85105 0.91632 0.92453 0.13802 0.17932 0.19081 1.17425 0.81439 0.72724 0.67269 0.92586 0.88980 0.89115 0.22353 0.16190 0.16261 1.17431 0.81427 0.72900 0.79919 0.94322 0.93281 0.81153 0.21896 0.22532 0.15418 0.50962 0.20639 0.51702 0.24464 0.51369 0.26524 0.50826 0.27812 0.50663 0.24644 0.50155 0.22459 0.51142 0.26447 0.50228 0.21262 0.51061 0.26126 0.51024 0.26787 0.50982 0.27110 0.50820 0.26539 0.50262 0.22521 0.50422 0.23780 0.50436 0.22793 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 N C C C C C C C H H H H H H H H H H H H H H H 0.698127 -0.292438 -0.642351 -0.126837 -0.482715 0.262074 -0.358571 -0.666780 -0.624670 -0.643431 -0.802795 0.283993 0.238340 0.221074 0.213625 0.246927 0.273856 0.224108 0.285098 0.228135 0.221890 0.219072 0.226410 0.272166 0.257986 0.267708 0.00000 2.47929740e+00 -6.87475474e-01 1.95012137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3017 -1.7474 0.4957 6.5583 -84.6253 -81.9992 -69.3783 -7.2802 -4.8609 -1.4470 -5.9577 -3.3316 9.2893 -7.2802 -4.8609 -1.4470 130.5821 -12.3835 -4.1689 25.2482 28.3613 14.4816 2.7994 1.6051 -6.0738 4.5842 -2175.9299 -632.5612 -568.0527 -50.4219 -34.8801 20.7165 -8.0734 4.0551 0.6841 -441.4629 -390.6463 -198.3315 -2.7489 5.0777 8.3984 0 -878.2378882 7.249E-9 4.557E-5 -4.4294232,-2.476958,6.9063812,-5.4126368,-3.6139869,-1.0758207 C01 [X(C7H15N1O2S1)] 2.4792974 -0.6874755 0.1950121 @ -0.000102872 -0.000130398 -0.000154263 0.000026984 -0.000062955 -0.000021840 0.000111383 0.000139188 0.000056701 -0.000026544 0.000026187 0.000040047 0.000001841 -0.000012260 0.000079445 -0.000002123 0.000023423 -0.000073690 -0.000009629 0.000005506 0.000018363 -0.000036357 -0.000036973 0.000004000 0.000009225 0.000018886 0.000000188 -0.000001234 0.000009033 -0.000019224 0.000040428 -0.000052936 0.000177206 -0.000030164 0.000016337 -0.000003788 0.000023800 -0.000007736 -0.000005944 -0.000019968 -0.000000315 0.000034956 -0.000003499 0.000009479 0.000004978 -0.000000169 -0.000004220 0.000000135 0.000033981 0.000018148 -0.000012036 -0.000012840 -0.000009218 -0.000031934 0.000007415 -0.000014459 -0.000016081 -0.000024433 0.000033567 0.000000408 -0.000000071 0.000000380 0.000000023 0.000021696 0.000007484 0.000002199 -0.000004187 0.000008030 0.000016693 -0.000007066 -0.000000373 -0.000048539 0.000010575 0.000016955 0.000002737 -0.000006173 -0.000000759 -0.000050741 162.1454 AuxInfo=1/0/N:10,8,9,11,7,5,6,4,2,3,1/CRV:7.3,9.1,10.1,11.3/rA:26S3O1O1NCC3CCCCCHHHHHHHHHHHHHHH/rB:;s1;;s1;s2s4s5;s4;s5;s4;s7;s1;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000132101 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:10,8,9,11,7,5,6,4,2,3,1/CRV:7.3,9.1,10.1,11.3/rA:26S3O1O1NCC3CCCCCHHHHHHHHHHHHHHH/rB:;s1;;s1;s2s4s5;s4;s5;s4;s7;s1;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15147.inp" -scrdir="/scratch/" chk=000132101-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 000132101 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000072 0.120244 0.033688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534768e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.2558502815 148 336 148 48 48 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 0 162.1454 AuxInfo=1/0/N:10,8,9,11,7,5,6,4,2,3,1/CRV:7.3,9.1,10.1,11.3/rA:26S3O1O1NCC3CCCCCHHHHHHHHHHHHHHH/rB:;s1;;s1;s2s4s5;s4;s5;s4;s7;s1;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.983553 0.000000 1.676387 4.556019 0.000000 4.119775 2.335100 5.231289 0.000000 1.987864 2.429830 2.829002 2.498806 0.000000 2.860103 1.278118 4.150962 1.389325 1.525307 0.000000 4.781089 3.709722 5.491193 1.481557 2.945998 2.540802 0.000000 2.806993 3.302000 3.204362 3.393258 1.535690 2.577186 3.641671 0.000000 5.246974 2.787252 6.538107 1.475826 3.859652 2.466043 2.518238 4.697543 0.000000 5.226004 4.562045 5.780295 2.529650 3.721490 3.462445 1.545355 4.721361 3.296462 0.000000 1.923134 3.368238 2.841026 4.172547 2.919682 3.251848 4.805886 4.272047 5.083086 4.721470 0.000000 2.463323 3.297437 2.813847 2.746435 1.104009 2.225657 2.692819 2.190365 4.186139 3.097888 2.912205 0.000000 4.451974 3.945759 4.902534 2.121462 2.527724 2.686279 1.102720 2.900363 3.406370 2.185122 4.811115 2.181815 0.000000 5.781984 4.380354 6.508183 2.099442 3.883267 3.332172 1.107100 4.318810 2.613788 2.182638 5.876437 3.729952 1.770616 0.000000 3.826500 3.854250 4.126660 3.317051 2.192063 2.943085 3.233136 1.106015 4.594002 4.458627 5.086776 2.556721 2.363231 3.697229 0.000000 3.051503 3.101109 3.722336 3.739431 2.188563 2.777835 4.299042 1.104000 4.822686 5.506591 4.673672 3.109032 3.715717 4.865238 1.789219 0.000000 2.839477 4.187014 2.641791 4.360710 2.165687 3.505025 4.443624 1.105763 5.725322 5.331989 4.445299 2.505482 3.576031 5.174255 1.792191 1.802283 0.000000 5.786983 3.554330 7.026820 2.137726 4.501203 3.203586 2.801444 5.520157 1.106124 3.049315 5.263165 4.616172 3.847236 2.887369 5.418359 5.766650 6.482464 0.000000 5.073995 2.267438 6.542352 2.097895 4.015142 2.493103 3.433393 4.864529 1.100511 4.200179 4.939044 4.550623 4.190902 3.647595 4.959791 4.782157 5.896964 1.799433 0.000000 6.050580 3.537669 7.280362 2.130722 4.490774 3.192806 2.814375 5.035008 1.106320 3.805346 6.089864 4.844120 3.635955 2.468737 4.725776 5.091432 6.104751 1.798445 1.799739 0.000000 5.850134 4.786312 6.584700 2.803337 4.466046 3.880284 2.202065 5.565438 3.064300 1.104217 5.104964 3.978254 3.109653 2.552332 5.342177 6.236942 6.262081 2.466519 3.964569 3.600392 0.000000 4.538255 4.403677 4.993361 2.829891 3.350946 3.349351 2.199195 4.545974 3.780263 1.104877 3.833898 2.571887 2.545770 3.107416 4.513275 5.385183 5.011135 3.562715 4.488180 4.496512 1.787813 0.000000 6.005855 5.576760 6.321102 3.474052 4.454598 4.411515 2.188620 5.256217 4.234000 1.105147 5.574776 3.693544 2.522005 2.509676 4.837579 6.134219 5.751807 3.972399 5.207081 4.561541 1.786677 1.789118 0.000000 2.501899 2.781879 3.777622 3.736544 3.123350 2.908131 4.610914 4.554050 4.376308 4.573179 1.099488 3.294448 4.842498 5.605555 5.298865 4.819444 4.962772 4.505577 4.103749 5.432718 4.750029 3.829960 5.553278 0.000000 2.482401 3.918821 2.926112 4.096977 2.945847 3.448511 4.395954 4.334369 5.128099 4.054495 1.100629 2.524362 4.365908 5.495002 4.991407 4.965760 4.446135 5.188249 5.214703 6.109110 4.522156 3.050172 4.786295 1.834974 0.000000 2.455757 4.241899 3.063885 5.258815 3.889856 4.290192 5.897753 5.113439 6.107144 5.736204 1.099636 3.884379 5.872960 6.972578 6.006861 5.448162 5.134353 6.250811 5.876208 7.131534 6.085922 4.789357 6.549245 1.818770 1.808464 0.000000 C7H15NO2S 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 0 162.1454 AuxInfo=1/0/N:10,8,9,11,7,5,6,4,2,3,1/CRV:7.3,9.1,10.1,11.3/rA:26S3O1O1NCC3CCCCCHHHHHHHHHHHHHHH/rB:;s1;;s1;s2s4s5;s4;s5;s4;s7;s1;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3655339 0.5596930 0.5393155 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= 5050 NPrTT= 24585 LenC2= 4792 LenP2D= 15984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.21D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -877.748589230235 -876.750170226666 0.998419003569 -877.631518803642 -0.881348576976 -876.657867990889 0.973650812753 -878.231683230397 -1.573815239508 -878.233413764751 -0.001730534354 -878.237138477560 -0.003724712809 -878.237442233451 -0.000303755891 -878.237474369309 -0.000032135858 -878.237386024561 0.000088344748 -878.237415115381 -0.000029090820 -878.237896866891 -0.000481751511 -878.237908714311 -0.000011847420 -878.237831770546 0.000076943765 -878.237830677820 0.000001092727 -878.237831988242 -0.000001310422 -878.237832033319 -0.000000045077 -878.237832091555 -0.000000058237 -878.237832095989 -0.000000004433 -878.237832096300 -0.000000000312 -878.237832096345 -0.000000000045 -878.237832096352 -0.000000000007 -878.237832096 22 8.748046371506e+02 -3.604632669833e+03 1.082334350304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 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= 5.93D-15 1.23D-09 XBig12= 2.65D+02 7.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 1.88D+02 4.66D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 7.00D-01 1.65D-01. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 3.24D-04 1.81D-03. 37 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 1.76D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 1.51D-12 1.32D-07. 1 vectors produced by pass 6 Test12= 5.93D-15 1.23D-09 XBig12= 2.86D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.147 -1.697 99.399 1.080 4.968 102.950 260.442 -12.305 201.281 -2.495 18.537 169.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.900S 2017-07-15T17:07:30.000+02:00 -88.17832 -18.74048 -18.71531 -14.04817 -10.01098 -9.95820 -9.94845 -9.93396 -9.92064 -9.91117 -9.90372 -7.77460 -5.79495 -5.79355 -5.78736 -0.95435 -0.86720 -0.86600 -0.73483 -0.70906 -0.68483 -0.65481 -0.60402 -0.59416 -0.55789 -0.49857 -0.47115 -0.45043 -0.42598 -0.41183 -0.40311 -0.39976 -0.39431 -0.37716 -0.37282 -0.36468 -0.35733 -0.34828 -0.34418 -0.33177 -0.32918 -0.32187 -0.31654 -0.29457 -0.21726 -0.21351 -0.19239 -0.17180 -0.05118 -0.01933 -0.00916 0.00110 0.05276 0.06955 0.07608 0.08949 0.09168 0.09749 0.11551 0.12853 0.12978 0.14029 0.14367 0.15334 0.15934 0.16641 0.16984 0.17320 0.17556 0.19097 0.19688 0.21067 0.22229 0.22664 0.24097 0.25009 0.26100 0.26993 0.27555 0.27762 0.29262 0.31208 0.32481 0.33709 0.34994 0.37184 0.38363 0.40294 0.40843 0.43496 0.45107 0.46037 0.47452 0.49637 0.51218 0.55025 0.56484 0.61046 0.65036 0.66632 0.67375 0.71193 0.72751 0.74915 0.78211 0.82014 0.83381 0.86076 0.87640 0.88955 0.90677 0.92224 0.95560 0.97281 1.00565 1.01274 1.02981 1.06383 1.06999 1.08087 1.09117 1.11468 1.12069 1.14374 1.15466 1.16153 1.18410 1.22956 1.28019 1.35315 1.42811 1.47994 1.71015 5.08492 5.14281 5.16554 7.41825 22.40072 22.49041 22.54369 22.55198 22.58838 22.61185 22.64564 31.48557 41.44507 41.56481 191.65949 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 N C C C C C C C H H H H H H H H H H H H H H H 0.698079 -0.292440 -0.642325 -0.126752 -0.482658 0.261990 -0.358340 -0.666774 -0.624784 -0.643602 -0.802695 0.283932 0.238288 0.221022 0.213621 0.246926 0.273860 0.224132 0.285148 0.228158 0.221918 0.219092 0.226431 0.272123 0.257960 0.267691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C 0.698079 -0.292440 -0.642325 -0.126752 -0.198726 0.261990 0.100971 0.067632 0.112653 0.023839 -0.004920 0.00000 2.49850540e+00 5.09993286e-01 -3.94960069e-01 1.39147450e+02 -1.69728320e+00 9.93991660e+01 1.07963309e+00 4.96808991e+00 1.02950064e+02 -17.3475 -14.3501 -10.4230 0.0027 0.0033 0.0034 22.8792 46.5816 57.3454 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 21.4941 46.5437 57.1615 74.7442 113.2365 127.9016 135.1063 161.8844 182.0973 203.2370 217.2768 239.8417 250.7525 266.1696 307.2313 335.2839 369.3667 414.2066 423.7182 559.9911 574.4696 615.7701 695.5263 740.1770 780.2703 789.5924 902.0851 934.9088 959.8457 970.9205 999.2399 1058.3017 1061.8275 1073.8851 1081.8832 1115.2273 1122.2913 1193.0822 1224.6645 1257.7609 1292.7079 1294.7440 1342.9611 1381.8587 1384.8879 1400.2469 1416.5394 1421.2931 1432.2193 1466.2264 1467.2029 1474.1695 1475.6311 1481.2367 1486.1911 1491.0599 1560.2982 2974.0660 2977.7690 2986.2761 2998.8601 3013.9870 3038.9199 3052.1245 3065.3712 3070.7093 3085.3926 3093.8526 3095.0296 3118.5300 3153.0210 3163.8620 3.4665 3.6957 3.0791 2.8423 1.1856 4.6162 1.0710 2.1026 2.8921 1.3497 4.0068 1.0788 3.3612 3.9924 3.6607 3.9473 3.9390 3.6585 2.6821 5.8134 4.2680 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