Gaussian 09 GINC-KIMIK2032 CBGUSER 000208014 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.1674 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23SONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s4;s7;s7;s8;s9;s2s10s11;s4;s5;s5;s3;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22348.inp" -scrdir="/scratch/" chk=000208014.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000208014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 12 12 12 12 12 12 12 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 4 6 12 23 4 5 16 7 13 6 14 15 17 18 8 9 10 19 11 20 12 21 12 22 1.8463 1.8246 1.3752 0.9875 1.4876 1.4967 1.0253 1.4985 1.1191 1.5252 1.1121 1.1144 1.1054 1.1025 1.4025 1.4093 1.3972 1.0903 1.3908 1.0942 1.4013 1.084 1.4055 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 4 4 5 1 1 1 3 3 7 3 3 3 6 6 14 1 1 1 5 5 17 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 2 2 10 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 23 5 16 16 3 7 13 7 13 13 6 14 15 14 15 15 5 17 18 17 18 18 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 95.6864 112.1404 111.2115 110.9002 110.9557 104.7465 107.8783 107.4482 111.6039 113.3015 111.4088 108.1631 113.1508 106.7917 110.6399 110.9815 107.0696 104.9689 109.2715 109.5271 112.1208 112.8782 108.0002 119.368 120.8668 119.7568 120.726 120.2545 119.0192 120.63 119.2904 120.0792 118.1946 120.5552 121.25 118.3354 121.901 119.7629 122.4418 115.2022 122.3558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 6 6 6 4 4 4 23 23 5 5 5 16 16 16 4 4 4 16 16 16 1 1 3 3 13 13 3 3 3 14 14 14 15 15 15 4 4 9 9 4 4 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 6 6 6 12 12 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 7 13 5 17 18 10 11 1 7 13 1 7 13 6 14 15 6 14 15 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 10 8.6787 127.6879 -112.0851 14.1683 -106.2566 135.6221 -0.8926 179.2435 -30.6347 -147.101 86.1704 -154.6118 88.9219 -37.8067 43.4137 -79.5254 162.9269 167.3593 44.4202 -73.1274 99.6322 -79.3135 -145.8228 35.2314 -18.0702 162.984 -33.5942 84.9256 -152.8269 90.8584 -150.6218 -28.3743 -150.4307 -31.9109 90.3366 -179.1706 0.6011 -0.213 179.5587 179.3685 -0.8652 0.4268 -179.807 -0.0118 179.8075 -179.7863 0.033 -0.4031 179.8837 179.8325 0.1193 -179.8235 0.0307 0.3586 -179.7873 -179.9599 0.1762 -0.2403 179.8957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4505 LenP2D= 15389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.19D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00443 0.00736 0.00903 0.01523 0.02012 0.02021 0.02041 0.02072 0.02083 0.02097 0.02104 0.02116 0.02146 0.03556 0.04870 0.05265 0.05680 0.06275 0.06464 0.08011 0.08967 0.09288 0.10319 0.10880 0.12088 0.14414 0.15897 0.15992 0.16000 0.16010 0.16388 0.18091 0.20302 0.21215 0.22054 0.22478 0.23084 0.24593 0.25202 0.25249 0.27665 0.31610 0.31859 0.31975 0.32310 0.32543 0.33116 0.33492 0.33643 0.34409 0.34813 0.35164 0.35603 0.41237 0.41664 0.43641 0.44928 0.45173 0.45705 0.47817 0.49864 0.50036 RFO step: Lambda=-2.31137161D-08. 1 2 0.00058645 0.00000020 0.00000063 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D55 D56 D57 D58 D59 3.71980 3.59176 2.65770 1.86965 2.76076 2.77555 1.93545 2.85004 2.10216 2.92103 2.10971 2.08857 2.07959 2.08139 2.67377 2.68468 2.66928 2.07305 2.65597 2.06839 2.67393 2.07474 2.67639 2.06756 1.59287 1.93450 1.96266 2.01684 2.06100 1.78332 1.97196 1.79501 1.97881 1.99367 1.92885 1.83373 1.97983 1.91724 1.90072 1.94096 1.89161 1.83321 1.89583 1.89459 1.94411 1.95902 1.93284 2.10158 2.10911 2.07246 2.11187 2.08825 2.08306 2.11114 2.06674 2.10531 2.08266 2.09778 2.10274 2.08619 2.12385 2.07310 2.14459 2.03658 2.10201 0.21778 2.35008 -1.85345 0.26505 -1.81671 2.36359 -0.01975 3.12246 -0.71104 -2.83864 1.21364 3.13455 1.00695 -1.22396 0.96477 -1.10936 3.05396 -2.90015 1.30890 -0.81096 1.82525 -1.30668 -2.43937 0.71189 -0.17524 2.97602 -0.68934 1.35983 -2.74465 1.43715 -2.79687 -0.61816 -2.76267 -0.71350 1.46520 -3.13338 0.00700 -0.00126 3.13913 3.13899 -0.00021 0.00691 -3.13229 -0.00286 -3.14121 3.13994 0.00159 -0.00831 -3.14004 3.13083 -0.00089 -3.13949 0.00146 -0.00114 3.13981 -3.13813 0.00406 -0.00612 3.13608 -0.00004 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00002 0.00010 0.00002 0.00002 -0.00005 -0.00006 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00008 -0.00002 0.00012 0.00002 0.00019 -0.00004 -0.00005 -0.00012 0.00002 -0.00016 -0.00005 0.00010 0.00003 0.00000 0.00008 -0.00008 0.00000 -0.00006 -0.00010 0.00010 0.00012 -0.00008 0.00007 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00048 -0.00043 -0.00034 0.00055 0.00071 0.00059 0.00007 0.00003 0.00025 0.00003 0.00016 -0.00002 -0.00024 -0.00011 0.00012 0.00023 0.00008 0.00035 0.00045 0.00031 -0.00063 -0.00055 -0.00051 -0.00043 -0.00071 -0.00063 -0.00046 -0.00055 -0.00039 -0.00060 -0.00069 -0.00053 -0.00048 -0.00057 -0.00041 0.00002 0.00004 -0.00006 -0.00004 -0.00001 0.00000 0.00006 0.00008 0.00001 0.00007 -0.00001 0.00005 -0.00002 -0.00004 -0.00004 -0.00006 0.00000 0.00003 -0.00006 -0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00006 0.00006 0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00004 -0.00004 0.00004 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00008 0.00001 0.00022 0.00012 -0.00002 0.00004 0.00000 0.00001 0.00009 -0.00010 0.00010 0.00000 -0.00002 -0.00006 0.00004 -0.00005 -0.00005 -0.00002 -0.00004 -0.00010 0.00015 0.00005 -0.00004 0.00005 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00003 0.00011 0.00013 0.00002 -0.00018 -0.00003 -0.00005 0.00002 0.00013 -0.00002 -0.00006 0.00000 -0.00050 -0.00053 -0.00047 -0.00007 -0.00006 0.00003 0.00046 0.00047 0.00056 -0.00039 -0.00046 -0.00038 -0.00046 -0.00034 -0.00042 0.00018 0.00008 0.00018 0.00020 0.00010 0.00020 0.00012 0.00001 0.00012 0.00011 0.00006 0.00019 0.00013 -0.00012 -0.00009 -0.00019 -0.00016 -0.00008 -0.00009 -0.00002 -0.00004 0.00009 0.00003 0.00006 0.00000 0.00007 -0.00004 0.00009 -0.00002 -0.00007 0.00003 -0.00001 0.00008 -0.00022 0.00008 0.00010 -0.00001 -0.00002 -0.00009 -0.00008 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00005 -0.00011 0.00009 0.00020 0.00025 0.00001 0.00022 -0.00004 -0.00005 -0.00004 -0.00008 -0.00006 -0.00006 0.00009 -0.00004 0.00004 0.00003 -0.00013 -0.00002 -0.00010 -0.00020 0.00025 0.00017 -0.00011 0.00012 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00002 -0.00004 0.00007 -0.00037 -0.00030 -0.00032 0.00037 0.00068 0.00055 0.00009 0.00016 0.00023 -0.00002 0.00017 -0.00052 -0.00077 -0.00058 0.00006 0.00017 0.00011 0.00081 0.00092 0.00086 -0.00102 -0.00102 -0.00089 -0.00089 -0.00105 -0.00105 -0.00028 -0.00047 -0.00021 -0.00040 -0.00059 -0.00033 -0.00036 -0.00056 -0.00030 0.00013 0.00009 0.00013 0.00009 -0.00013 -0.00008 -0.00013 -0.00008 -0.00007 -0.00003 -0.00003 0.00001 0.00006 -0.00001 0.00002 -0.00006 0.00007 0.00000 0.00002 -0.00004 -0.00006 0.00000 0.00001 0.00007 3.71958 3.59184 2.65781 1.86965 2.76074 2.77546 1.93537 2.85001 2.10217 2.92101 2.10973 2.08856 2.07957 2.08137 2.67381 2.68466 2.66928 2.07304 2.65601 2.06840 2.67393 2.07472 2.67634 2.06755 1.59292 1.93438 1.96275 2.01703 2.06125 1.78333 1.97219 1.79497 1.97876 1.99363 1.92877 1.83367 1.97977 1.91733 1.90069 1.94100 1.89164 1.83309 1.89582 1.89448 1.94391 1.95927 1.93301 2.10146 2.10922 2.07246 2.11188 2.08825 2.08306 2.11114 2.06674 2.10530 2.08262 2.09779 2.10277 2.08616 2.12385 2.07314 2.14457 2.03654 2.10208 0.21741 2.34977 -1.85377 0.26542 -1.81602 2.36414 -0.01966 3.12262 -0.71081 -2.83866 1.21380 3.13403 1.00617 -1.22455 0.96483 -1.10919 3.05408 -2.89935 1.30982 -0.81010 1.82423 -1.30770 -2.44026 0.71101 -0.17629 2.97497 -0.68962 1.35936 -2.74486 1.43675 -2.79746 -0.61850 -2.76303 -0.71406 1.46491 -3.13325 0.00709 -0.00113 3.13922 3.13886 -0.00029 0.00678 -3.13238 -0.00292 -3.14124 3.13991 0.00160 -0.00825 -3.14005 3.13085 -0.00095 -3.13942 0.00146 -0.00112 3.13977 -3.13819 0.00406 -0.00611 3.13615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.002748 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.995825e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 4 6 12 23 4 5 16 7 13 6 14 15 17 18 8 9 10 19 11 20 12 21 12 22 1.9684 1.9007 1.4064 0.9894 1.4609 1.4688 1.0242 1.5082 1.1124 1.5457 1.1164 1.1052 1.1005 1.1014 1.4149 1.4207 1.4125 1.097 1.4055 1.0945 1.415 1.0979 1.4163 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 4 4 5 1 1 1 3 3 7 3 3 3 6 6 14 1 1 1 5 5 17 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 2 2 10 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 23 5 16 16 3 7 13 7 13 13 6 14 15 14 15 15 5 17 18 17 18 18 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 91.2649 110.8386 112.4519 115.5561 118.0866 102.1767 112.985 102.8465 113.3774 114.2286 110.5152 105.0652 113.4356 109.85 108.9035 111.209 108.3813 105.0354 108.6233 108.5517 111.3891 112.2434 110.7435 120.4114 120.8428 118.7435 121.0014 119.6481 119.3505 120.9591 118.4152 120.6255 119.3278 120.1938 120.4782 119.53 121.6879 118.7797 122.8761 116.6875 120.4365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 6 6 6 4 4 4 23 23 5 5 5 16 16 16 4 4 4 16 16 16 1 1 3 3 13 13 3 3 3 14 14 14 15 15 15 4 4 9 9 4 4 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 6 6 6 12 12 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 7 13 5 17 18 10 11 1 7 13 1 7 13 6 14 15 6 14 15 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 12.4781 134.6494 -106.195 15.1861 -104.0896 135.4239 -1.1318 178.9035 -40.7393 -162.6421 69.5362 179.5966 57.6938 -70.1278 55.2773 -63.5617 174.9791 -166.1666 74.9944 -46.4648 104.5789 -74.8672 -139.7654 40.7885 -10.0404 170.5135 -39.4962 77.9124 -157.257 82.3425 -160.2489 -35.4182 -158.2892 -40.8806 83.95 -179.5297 0.401 -0.0721 179.8586 179.8509 -0.012 0.3958 -179.4672 -0.1636 -179.9781 179.9055 0.0909 -0.4763 -179.911 179.3836 -0.0511 -179.8796 0.0838 -0.0656 179.8978 -179.8016 0.2328 -0.3505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.1674 AuxInfo=1/0/N:8,9,10,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23SONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s4;s7;s7;s8;s9;s2s10s11;s4;s5;s5;s3;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.443624 0.000000 2.649558 6.348003 0.000000 1.846337 5.647767 1.487596 0.000000 2.663308 7.656029 1.496742 2.462592 0.000000 1.824626 7.617386 2.447403 2.721364 1.525221 0.000000 2.711680 4.149381 2.469803 1.498497 3.716644 3.831771 0.000000 3.588842 3.682028 3.698452 2.504728 4.934704 5.013209 1.402454 0.000000 3.396699 3.622455 2.883002 2.529531 4.085137 4.139386 1.409295 2.432060 0.000000 4.750053 2.433629 4.842732 3.796608 6.142997 6.166669 2.433411 1.397221 2.815894 0.000000 4.601254 2.347961 4.238904 3.807597 5.469881 5.467019 2.432594 2.814033 1.390756 2.459164 0.000000 5.140644 1.375218 5.030109 4.274358 6.337500 6.329069 2.776021 2.401272 2.401116 1.401331 1.405546 0.000000 2.429050 6.153035 2.186832 1.119054 2.986893 3.387628 2.173012 2.625059 3.446150 4.014733 4.594345 4.792105 0.000000 3.154413 8.428762 2.187671 2.926614 1.112122 2.181499 4.350901 5.397398 4.959958 6.702506 6.345100 7.078152 3.046533 0.000000 3.621959 8.124878 2.108482 3.383042 1.114350 2.187518 4.442578 5.745383 4.520129 6.854352 5.847161 6.869837 3.987331 1.790570 0.000000 3.548749 6.624285 1.025307 2.086248 2.095040 3.345952 2.931350 3.964811 3.409771 5.083334 4.651231 5.338469 2.385362 2.420110 2.497558 0.000000 2.425403 7.516443 2.934670 3.341555 2.194997 1.105415 4.130958 5.403374 4.067787 6.392089 5.293808 6.319261 4.207809 3.071551 2.408362 3.881909 0.000000 2.426872 8.614109 3.388702 3.581926 2.202144 1.102542 4.792906 5.867898 5.204228 7.069045 6.517765 7.321710 4.027198 2.399537 2.768186 4.178145 1.786277 0.000000 3.730884 4.574351 4.035988 2.711279 5.144493 5.248775 2.167159 1.090329 3.423102 2.149205 3.904357 3.389463 2.376603 5.394010 6.068720 4.208135 5.823097 5.964197 0.000000 3.380270 4.503653 2.573429 2.733683 3.559643 3.630373 2.166137 3.419049 1.094175 3.909966 2.157960 3.400344 3.793127 4.563861 3.780102 3.208076 3.360555 4.724559 4.321796 0.000000 5.572092 2.711514 5.791516 4.664149 7.078407 7.093580 3.417147 2.160364 3.899863 1.083987 3.441683 2.171362 4.692293 7.551545 7.840177 5.965348 7.379252 7.939416 2.477287 4.993943 0.000000 5.367601 2.548679 4.908902 4.698523 6.052080 6.022501 3.429612 3.901049 2.171374 3.433888 1.087360 2.162239 5.567085 7.010327 6.264743 5.328419 5.667563 7.083958 4.991333 2.513884 4.326636 0.000000 6.936669 0.987496 6.960912 6.126368 8.288809 8.248864 4.647653 3.896016 4.366392 2.513493 3.206783 1.972305 6.486201 8.985750 8.836486 7.190887 8.235223 9.207935 4.617776 5.327218 2.369025 3.525645 0.000000 2.2184217 0.4196803 0.4048759 -9.93516 -9.92162 -9.90060 -9.89984 -9.89902 -9.89382 -9.89237 -7.66727 -5.69082 -5.68550 -5.67550 -0.97653 -0.85131 -0.77668 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22.52691 22.58295 22.61127 22.62698 22.67348 22.73004 22.79964 31.49570 41.52681 191.66189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06351 -18.78736 -13.99528 -9.95969 -9.95379 -9.93516 -9.92162 -9.90060 -9.89984 -9.89902 -9.89382 -9.89237 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74103 1.22737 0.97733 1.00868 1.07235 0.84628 1.79647 1.80439 1.79603 0.21145 0.20994 0.21167 0.67287 0.77763 0.66489 0.52039 0.69184 0.53186 1.13226 0.85948 0.94625 0.88881 0.99848 1.18739 1.28783 0.22296 0.40350 0.50094 1.15946 0.83088 0.84109 0.77093 0.94844 1.14411 0.92548 0.16679 0.38240 0.13388 1.17438 0.81399 0.71267 0.86229 0.89186 0.92076 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-37.7994 -17.8523 21.0849 0.8860 -19.2528 -3.1436 -10.8445 -11.7788 -2482.9281 -375.3444 -405.3499 -181.5830 -144.6783 -11.7361 -19.2687 -79.2250 -47.6130 -557.5913 -554.0910 -131.7489 -20.6809 -26.5456 -3.3650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:8,9,10,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23SONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s4;s7;s7;s8;s9;s2s10s11;s4;s5;s5;s3;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.752784 0.000000 2.687416 6.460691 0.000000 1.968435 5.747450 1.460931 0.000000 2.743395 7.855944 1.468757 2.435267 0.000000 1.900680 7.973913 2.393066 2.766314 1.545743 0.000000 2.909959 4.239419 2.481415 1.508176 3.769904 4.000413 0.000000 3.852853 3.749567 3.694387 2.537112 4.936143 5.201994 1.414900 0.000000 3.556512 3.695813 2.956394 2.547523 4.266704 4.372979 1.420670 2.439984 0.000000 5.030758 2.478022 4.862851 3.840735 6.193059 6.410498 2.460879 1.412520 2.825832 0.000000 4.802591 2.402706 4.317235 3.841744 5.662875 5.747978 2.459272 2.824330 1.405481 2.457327 0.000000 5.418330 1.406395 5.106133 4.342579 6.490361 6.633417 2.834424 2.440356 2.437922 1.414984 1.416287 0.000000 2.466966 6.236349 2.169249 1.112413 2.837453 3.321752 2.165176 2.627756 3.460931 4.036631 4.620602 4.844600 0.000000 3.119412 8.442525 2.169773 2.783007 1.116408 2.180331 4.245893 5.194282 5.013999 6.543744 6.393295 7.049211 2.734542 0.000000 3.727264 8.450979 2.116881 3.386692 1.105226 2.201577 4.567781 5.796281 4.833225 6.976006 6.185473 7.134697 3.847393 1.801687 0.000000 3.672161 6.398326 1.024197 2.115248 2.150043 3.346466 2.767475 3.826407 3.157599 4.886026 4.369647 5.101970 2.609936 2.668761 2.452455 0.000000 2.481839 7.946682 2.806477 3.350998 2.200249 1.100470 4.308665 5.626891 4.320742 6.691144 5.624227 6.683328 4.129921 3.087574 2.454210 3.687023 0.000000 2.481498 8.969887 3.348745 3.627080 2.211652 1.101424 4.948834 6.045981 5.427048 7.305385 6.793265 7.621079 3.947699 2.408848 2.731486 4.256077 1.811842 0.000000 3.997627 4.643510 4.004510 2.743089 5.070481 5.392467 2.177381 1.097009 3.436444 2.172018 3.921335 3.432533 2.369166 5.091251 6.010487 4.151410 6.001297 6.097022 0.000000 3.448125 4.578110 2.677920 2.734988 3.815382 3.840736 2.167082 3.424712 1.094546 3.920227 2.177331 3.436355 3.803347 4.734055 4.210682 2.969026 3.567411 4.927819 4.331304 0.000000 5.875600 2.745350 5.808402 4.717949 7.104684 7.343362 3.453657 2.181856 3.923736 1.097905 3.453934 2.187120 4.718714 7.347115 7.924067 5.794359 7.694799 8.182338 2.502395 5.018109 0.000000 5.541413 2.591833 5.006124 4.733699 6.293894 6.317704 3.459635 3.918176 2.188143 3.438389 1.094104 2.166791 5.600163 7.129202 6.683914 5.030221 6.015830 7.379782 5.015139 2.537817 4.344182 0.000000 7.240599 0.989378 7.038384 6.203549 8.432347 8.577976 4.713777 3.940259 4.419526 2.540250 3.244891 1.986656 6.542441 8.922185 9.090959 6.961969 8.645460 9.535461 4.663155 5.383441 2.385012 3.564219 0.000000 2.2297960 0.3896815 0.3813114 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4489 LenP2D= 15234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.59D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -876.656504236116 -876.711748541846 -0.055244305730 -876.843224293451 -0.131475751605 -876.846356928738 -0.003132635287 -876.855758559448 -0.009401630710 -876.856409726494 -0.000651167046 -876.856423687341 -0.000013960847 -876.856430493266 -0.000006805925 -876.856599064218 -0.000168570952 -876.856599114543 -0.000000050325 -876.856599257593 -0.000000143050 -876.856599376322 -0.000000118728 -876.856599385154 -0.000000008832 -876.856599385580 -0.000000000426 -876.856599385613 -0.000000000034 -876.856599385617 -0.000000000003 -876.856599386 16 8.739160617693e+02 -3.601673461160e+03 1.081237162130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38245349e-01 8.16009119e-01 -4.53899208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003308284 0.003152268 0.041225259 -0.025829329 -0.007094158 -0.000189318 0.010655860 0.000032961 0.009276710 -0.001149044 0.005159841 -0.017277142 0.004558438 -0.002285658 -0.020899813 0.012050962 -0.016161429 -0.005206512 -0.000773262 0.008834259 -0.004584176 0.002996118 0.005219678 0.000757256 0.008041798 -0.006239273 -0.002576689 0.000708371 -0.002168174 0.000005952 0.001772276 0.000175191 0.000180174 0.000315368 -0.001112450 -0.000642631 -0.001790970 -0.004399006 0.000103792 -0.000204368 0.002116655 0.002903400 0.000837681 0.002723311 0.004193925 -0.003124240 -0.000266376 -0.005186816 -0.000244420 0.002034333 -0.001898620 0.000549005 0.001676437 -0.002535756 0.002638009 0.003902240 0.000799449 0.001372927 0.002070746 -0.000410932 -0.007026894 0.005253468 0.002613905 -0.002590749 -0.003161771 -0.000930088 -0.000455253 0.000536905 0.000278672 0.041225259 0.007952376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.869011227960 -876.869020510386 -0.000009282425 -876.869020470033 0.000000040352 -876.869020655095 -0.000000185061 -876.869020665255 -0.000000010160 -876.869020667108 -0.000000001853 -876.869020667194 -0.000000000086 -876.869020667211 -0.000000000017 -876.869020667186 0.000000000024 -876.869020667 9 8.733786099630e+02 -3.571498245669e+03 1.066434867777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.060417 -18.794137 -13.995175 -9.969614 -9.958927 -9.935764 -9.919696 -9.911090 -9.910777 -9.909849 -9.903763 -9.902841 -7.660976 -5.684362 -5.680318 -5.669550 -0.971363 -0.849281 -0.776982 -0.702928 -0.693073 -0.679776 -0.642584 -0.574775 -0.552503 -0.539006 -0.520154 -0.492523 -0.470137 -0.434656 -0.427664 -0.407094 -0.395836 -0.379800 -0.370073 -0.358481 -0.348630 -0.341317 -0.330441 -0.325042 -0.313688 -0.294917 -0.283978 -0.268142 -0.229038 -0.197629 -0.181115 -0.174983 -0.042210 -0.039058 0.002564 0.030705 0.034721 0.066875 0.088900 0.100316 0.112898 0.115686 0.128191 0.138348 0.145562 0.153469 0.159430 0.167419 0.176521 0.187408 0.199518 0.205368 0.218228 0.232238 0.257797 0.266289 0.276523 0.286617 0.299409 0.305884 0.312258 0.316326 0.328336 0.337248 0.342414 0.351305 0.367610 0.370164 0.375415 0.387843 0.395107 0.410128 0.412300 0.419880 0.422727 0.430665 0.464431 0.476041 0.494852 0.502309 0.503213 0.532665 0.576479 0.616103 0.624493 0.647110 0.656979 0.665798 0.685275 0.709249 0.714460 0.744494 0.757124 0.790790 0.809622 0.862481 0.874622 0.895113 0.908051 0.923827 0.954917 0.964127 0.989375 1.024683 1.044436 1.049536 1.060905 1.076839 1.129868 1.141563 1.168020 1.192602 1.261816 1.321925 1.362217 1.433346 1.457908 1.715081 5.172956 5.175600 5.236986 7.399763 22.298613 22.493903 22.518759 22.573391 22.601628 22.623531 22.660289 22.711603 22.778215 31.488480 41.516208 191.635083 121.096298 29.116957 22.048517 15.957516 15.959377 15.959294 15.957488 15.954845 15.954958 15.954800 15.954592 15.954668 18.393278 17.454213 17.459473 17.474135 2.583321 1.727962 1.548652 1.570463 1.830109 1.612916 1.822389 1.642462 1.643972 1.486496 1.829035 1.435904 1.330568 1.126026 1.379941 1.255499 1.335936 1.262941 1.420697 1.278148 1.337096 1.287023 1.751839 1.360889 1.703173 1.703476 1.609843 1.807112 1.133053 1.674982 1.694559 1.852412 1.725845 1.440382 1.857892 1.550527 1.939259 1.210645 1.396142 1.620207 1.230560 1.267668 1.456303 1.328508 1.494384 1.457257 1.290468 1.459794 1.355209 1.567907 1.525683 1.516343 1.032207 1.538745 1.438824 1.368647 1.433784 1.382563 1.607829 1.356220 1.401474 1.468650 1.561545 1.405677 1.578604 2.041864 1.701369 1.403555 2.009782 1.903674 2.049494 2.274467 1.731174 2.510261 1.771261 1.668165 1.962056 2.203569 2.335920 2.230875 1.829981 2.366662 2.233337 2.927177 3.175700 2.667845 2.027951 2.533609 2.509566 2.610496 2.450604 2.437068 2.503128 2.490444 2.539630 2.956982 2.827021 2.892698 2.889982 2.986066 2.943278 2.838967 2.967547 2.701107 3.027407 2.792691 2.637788 2.983637 2.696473 2.737409 2.680822 2.678174 2.893774 2.689750 2.752597 3.586477 2.973786 5.066241 13.852028 13.881506 13.869694 29.704363 57.407717 57.408088 57.410631 57.407600 57.397079 57.385440 57.388008 57.397799 57.382045 80.073691 105.845752 495.146954 8.733786099630D+02 PT974.900S 2017-11-10T14:58:44.000+01:00 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 23 S O N C C C C C C C C C H H H H H H H H H H H 0.237524 -0.427901 -0.303453 -0.715120 -0.346967 -0.689935 0.583670 -0.427951 -0.292805 -0.413244 -0.358581 0.300404 0.289288 0.205262 0.231429 0.264601 0.270850 0.260224 0.234831 0.266220 0.225713 0.253946 0.351997 0.00000 -9.93576 -9.91970 -9.91109 -9.91078 -9.90985 -9.90376 -9.90284 -7.66098 -5.68436 -5.68032 -5.66955 -0.97136 -0.84928 -0.77698 -0.70293 -0.69307 -0.67978 -0.64258 -0.57478 -0.55250 -0.53901 -0.52015 -0.49252 -0.47014 -0.43466 -0.42766 -0.40709 -0.39584 -0.37980 -0.37007 -0.35848 -0.34863 -0.34132 -0.33044 -0.32504 -0.31369 -0.29492 -0.28398 -0.26814 -0.22904 -0.19763 -0.18112 -0.17498 -0.04221 -0.03906 0.00256 0.03070 0.03472 0.06687 0.08890 0.10032 0.11290 0.11569 0.12819 0.13835 0.14556 0.15347 0.15943 0.16742 0.17652 0.18741 0.19952 0.20537 0.21823 0.23224 0.25780 0.26629 0.27652 0.28662 0.29941 0.30588 0.31226 0.31633 0.32834 0.33725 0.34241 0.35130 0.36761 0.37016 0.37542 0.38784 0.39511 0.41013 0.41230 0.41988 0.42273 0.43067 0.46443 0.47604 0.49485 0.50231 0.50321 0.53266 0.57648 0.61610 0.62449 0.64711 0.65698 0.66580 0.68528 0.70925 0.71446 0.74449 0.75712 0.79079 0.80962 0.86248 0.87462 0.89511 0.90805 0.92383 0.95492 0.96413 0.98938 1.02468 1.04444 1.04954 1.06091 1.07684 1.12987 1.14156 1.16802 1.19260 1.26182 1.32192 1.36222 1.43335 1.45791 1.71508 5.17296 5.17560 5.23699 7.39976 22.29861 22.49390 22.51876 22.57339 22.60163 22.62353 22.66029 22.71160 22.77821 31.48848 41.51621 191.63508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06042 -18.79414 -13.99517 -9.96961 -9.95893 -9.93576 -9.91970 -9.91109 -9.91078 -9.90985 -9.90376 -9.90284 -7.66098 -5.68436 -5.68032 -5.66955 -0.97136 -0.84928 -0.77698 -0.70293 -0.69307 -0.67978 -0.64258 -0.57478 -0.55250 -0.53901 -0.52015 -0.49252 -0.47014 -0.43466 -0.42766 -0.40709 -0.39584 -0.37980 -0.37007 -0.35848 -0.34863 -0.34132 -0.33044 -0.32504 -0.31369 -0.29492 -0.28398 -0.26814 -0.22904 -0.19763 -0.18112 -0.17498 -0.04221 -0.03906 0.00256 0.03070 0.03472 0.06687 0.08890 0.10032 0.11290 0.11569 0.12819 0.13835 0.14556 0.15347 0.15943 0.16742 0.17652 0.18741 0.19952 0.20537 0.21823 0.23224 0.25780 0.26629 0.27652 0.28662 0.29941 0.30588 0.31226 0.31633 0.32834 0.33725 0.34241 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74108 1.22730 0.97828 1.00841 1.07546 0.87055 1.79366 1.80596 1.79457 0.21225 0.21026 0.21227 0.63084 0.78972 0.64013 0.50674 0.78783 0.56473 1.13231 0.85944 0.94898 0.89876 0.98864 1.16925 1.29522 0.23928 0.38756 0.51210 1.15927 0.83114 0.82581 0.72691 0.92520 1.22008 0.92520 0.11949 0.46877 0.12726 1.17445 0.81404 0.71350 0.84757 0.87597 0.91075 0.76535 0.08233 0.30868 0.10230 1.17435 0.81429 0.73512 0.60213 0.80000 0.92761 0.89588 0.07117 0.17925 0.14128 1.17437 0.81421 0.72366 0.75253 0.86537 0.92632 0.83751 0.18870 0.24065 0.11892 1.17436 0.81401 0.75253 0.38184 0.89012 0.90330 0.80752 -0.21534 -0.26346 0.18390 1.17440 0.81405 0.75236 0.55472 0.91458 0.92003 0.77422 0.09557 0.19562 0.23565 1.17440 0.81400 0.75443 0.55369 0.93247 0.91378 0.75900 0.08301 0.12649 0.22111 1.17432 0.81416 0.74328 0.53356 0.92352 0.89201 0.82058 0.14337 0.07704 0.25927 1.17434 0.81412 0.74947 0.54070 0.91516 0.91524 0.79940 0.02930 0.15990 0.24406 1.17449 0.81405 0.77743 0.32142 0.76547 0.93646 0.81760 -0.02187 -0.04113 0.17550 0.51445 0.21379 0.51278 0.28483 0.51406 0.25757 0.49768 0.22096 0.51169 0.22109 0.50986 0.24357 0.51562 0.25047 0.51155 0.21813 0.51344 0.26775 0.51125 0.23918 0.48505 0.16169 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 S O N C C C C C C C C C H H H H H H H H H H H 0.149943 -0.431545 -0.329132 -0.594931 -0.341072 -0.642240 0.571223 -0.431199 -0.332369 -0.381097 -0.341701 0.280582 0.271758 0.202385 0.228367 0.281355 0.267218 0.246568 0.233911 0.270325 0.218818 0.249570 0.353264 0.00000 1.76668906e-01 8.75449340e-01 -7.64866963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4490 2.2252 -1.9441 2.9887 -63.8711 -74.5651 -82.3535 -8.0101 -8.7611 1.2967 9.7255 -0.9685 -8.7570 -8.0101 -8.7611 1.2967 -73.3688 -4.9097 -48.2401 -24.7022 28.6483 -7.0994 -20.5519 -1.1195 -11.1985 -7.3682 -2694.6702 -366.4805 -413.8859 -190.1461 -177.7248 13.7215 -3.7347 -124.6421 -29.0260 -585.4804 -607.0724 -139.6117 -8.7467 -33.6910 3.1184 0 -876.8690207 3.38E-9 2.022E-5 7.2306519,-0.7200702,-6.5105817,-5.9552869,-6.5136638,0.964042 C01 [X(C9H11N1O1S1)] 0.1766689 0.8754493 -0.764867 @ -0.000028148 0.000021382 -0.000022609 -0.000035169 -0.000009465 -0.000010793 0.000009072 0.000038781 -0.000015163 -0.000011294 -0.000028446 0.000062145 -0.000024206 -0.000042786 -0.000002043 0.000060143 -0.000005766 -0.000013017 0.000029997 -0.000027847 -0.000018504 -0.000004680 0.000009467 0.000014259 0.000006867 0.000027094 -0.000012744 -0.000015732 0.000011622 0.000010979 -0.000038543 -0.000003888 -0.000006264 0.000056946 0.000006981 -0.000004862 0.000002147 0.000000764 0.000005471 -0.000003508 0.000011293 0.000015630 0.000003982 0.000014008 0.000002267 0.000007316 -0.000011887 0.000023217 -0.000017322 0.000001249 -0.000019899 -0.000015372 -0.000010834 0.000014009 0.000002591 -0.000004170 0.000010134 -0.000001792 -0.000000437 -0.000012219 0.000004883 -0.000005901 0.000005754 0.000002827 0.000007478 -0.000017757 0.000008996 0.000001304 -0.000007991 170.1674 AuxInfo=1/0/N:8,9,10,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23SONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s4;s7;s7;s8;s9;s2s10s11;s4;s5;s5;s3;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000208014 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.1674 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23SONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s4;s7;s7;s8;s9;s2s10s11;s4;s5;s5;s3;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15797.inp" -scrdir="/scratch/" chk=000208014-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 000208014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 12 12 12 12 12 12 12 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000239 0.000064 0.056378 0.019017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.475284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.8157575563 150 344 150 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 23 23 23 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 0 170.1674 AuxInfo=1/0/N:8,9,10,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23SONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s4;s7;s7;s8;s9;s2s10s11;s4;s5;s5;s3;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.752784 0.000000 2.687415 6.460692 0.000000 1.968434 5.747451 1.460930 0.000000 2.743395 7.855944 1.468756 2.435266 0.000000 1.900680 7.973913 2.393065 2.766314 1.545743 0.000000 2.909959 4.239420 2.481414 1.508176 3.769903 4.000412 0.000000 3.852853 3.749567 3.694388 2.537113 4.936143 5.201994 1.414900 0.000000 3.556512 3.695813 2.956395 2.547524 4.266704 4.372979 1.420671 2.439984 0.000000 5.030758 2.478023 4.862852 3.840736 6.193059 6.410498 2.460880 1.412520 2.825832 0.000000 4.802590 2.402707 4.317235 3.841743 5.662874 5.747977 2.459272 2.824329 1.405480 2.457326 0.000000 5.418330 1.406396 5.106133 4.342579 6.490361 6.633417 2.834425 2.440355 2.437922 1.414984 1.416287 0.000000 2.466966 6.236350 2.169249 1.112413 2.837453 3.321753 2.165175 2.627756 3.460931 4.036631 4.620601 4.844600 0.000000 3.119412 8.442525 2.169773 2.783007 1.116408 2.180331 4.245893 5.194283 5.013999 6.543744 6.393294 7.049212 2.734543 0.000000 3.727265 8.450980 2.116881 3.386691 1.105226 2.201577 4.567781 5.796281 4.833226 6.976007 6.185473 7.134697 3.847393 1.801686 0.000000 3.672161 6.398327 1.024197 2.115248 2.150043 3.346466 2.767474 3.826408 3.157600 4.886027 4.369646 5.101970 2.609937 2.668761 2.452455 0.000000 2.481839 7.946682 2.806476 3.350996 2.200248 1.100469 4.308664 5.626891 4.320741 6.691144 5.624226 6.683328 4.129921 3.087573 2.454210 3.687023 0.000000 2.481498 8.969887 3.348745 3.627080 2.211652 1.101424 4.948834 6.045981 5.427048 7.305385 6.793264 7.621079 3.947700 2.408848 2.731486 4.256077 1.811842 0.000000 3.997627 4.643511 4.004510 2.743090 5.070481 5.392467 2.177381 1.097010 3.436444 2.172019 3.921335 3.432534 2.369165 5.091250 6.010487 4.151411 6.001296 6.097022 0.000000 3.448124 4.578110 2.677921 2.734988 3.815382 3.840736 2.167082 3.424712 1.094546 3.920227 2.177330 3.436355 3.803347 4.734055 4.210683 2.969026 3.567410 4.927819 4.331304 0.000000 5.875599 2.745350 5.808402 4.717949 7.104683 7.343361 3.453657 2.181855 3.923735 1.097904 3.453934 2.187120 4.718713 7.347115 7.924067 5.794359 7.694798 8.182338 2.502395 5.018109 0.000000 5.541412 2.591833 5.006124 4.733699 6.293894 6.317703 3.459635 3.918175 2.188142 3.438389 1.094104 2.166791 5.600163 7.129202 6.683914 5.030221 6.015830 7.379781 5.015139 2.537817 4.344181 0.000000 7.240599 0.989379 7.038385 6.203549 8.432347 8.577976 4.713777 3.940259 4.419526 2.540250 3.244892 1.986656 6.542441 8.922185 9.090959 6.961969 8.645460 9.535461 4.663155 5.383441 2.385012 3.564219 0.000000 C9H11NOS 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 0 170.1674 AuxInfo=1/0/N:8,9,10,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23SONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s4;s7;s7;s8;s9;s2s10s11;s4;s5;s5;s3;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2297960 0.3896815 0.3813115 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= 4851 NPrTT= 24155 LenC2= 4489 LenP2D= 15234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.59D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -876.676712566725 -876.717170989676 -0.040458422952 -876.850337650145 -0.133166660468 -876.859923544414 -0.009585894269 -876.867965289127 -0.008041744713 -876.868916730427 -0.000951441300 -876.868948998028 -0.000032267602 -876.868958358498 -0.000009360470 -876.868998028811 -0.000039670313 -876.868997955995 0.000000072816 -876.868998177358 -0.000000221363 -876.868998238863 -0.000000061505 -876.868998248619 -0.000000009757 -876.868998248919 -0.000000000300 -876.868998248960 -0.000000000041 -876.868998248983 -0.000000000023 -876.868998248973 0.000000000010 -876.868998249 17 8.733787289266e+02 -3.571498539271e+03 1.066435054539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 3.44D+02 1.12D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 7.78D+01 2.03D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 2.95D-01 5.48D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 1.05D-04 1.12D-03. 45 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 1.07D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 9.86D-13 2.18D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 4.75D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.330 7.373 105.725 1.791 8.336 85.409 316.670 10.486 213.163 4.262 24.784 153.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT863.400S 2017-11-10T15:04:23.000+01:00 -88.06041 -18.79414 -13.99519 -9.96961 -9.95893 -9.93576 -9.91969 -9.91108 -9.91077 -9.90984 -9.90376 -9.90284 -7.66097 -5.68435 -5.68031 -5.66954 -0.97137 -0.84928 -0.77698 -0.70293 -0.69307 -0.67977 -0.64258 -0.57477 -0.55250 -0.53900 -0.52015 -0.49252 -0.47014 -0.43466 -0.42766 -0.40709 -0.39583 -0.37980 -0.37007 -0.35848 -0.34863 -0.34131 -0.33044 -0.32504 -0.31369 -0.29492 -0.28398 -0.26814 -0.22904 -0.19763 -0.18112 -0.17498 -0.04221 -0.03905 0.00258 0.03070 0.03473 0.06687 0.08892 0.10032 0.11290 0.11569 0.12820 0.13835 0.14556 0.15346 0.15943 0.16742 0.17652 0.18741 0.19952 0.20536 0.21822 0.23225 0.25781 0.26629 0.27658 0.28662 0.29941 0.30591 0.31225 0.31633 0.32833 0.33721 0.34241 0.35130 0.36762 0.37013 0.37540 0.38784 0.39508 0.41012 0.41234 0.41989 0.42270 0.43069 0.46444 0.47604 0.49486 0.50230 0.50321 0.53266 0.57646 0.61610 0.62450 0.64712 0.65688 0.66582 0.68530 0.70923 0.71449 0.74450 0.75714 0.79079 0.80966 0.86250 0.87462 0.89512 0.90807 0.92386 0.95493 0.96413 0.98938 1.02470 1.04442 1.04951 1.06091 1.07685 1.12987 1.14159 1.16804 1.19262 1.26183 1.32192 1.36223 1.43333 1.45790 1.71504 5.17300 5.17560 5.23700 7.39978 22.29862 22.49391 22.51877 22.57340 22.60164 22.62354 22.66030 22.71161 22.77822 31.48847 41.51620 191.63509 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 S O N C C C C C C C C C H H H H H H H H H H H 0.150133 -0.431510 -0.329121 -0.595042 -0.341084 -0.642375 0.571288 -0.431177 -0.332364 -0.381074 -0.341689 0.280510 0.271751 0.202404 0.228383 0.281367 0.267229 0.246562 0.233848 0.270332 0.218809 0.249542 0.353278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C C C C C 0.150133 -0.078233 -0.047754 -0.323291 0.089703 -0.128585 0.571288 -0.197329 -0.062032 -0.162264 -0.092147 0.280510 0.00000 -1.27257685e-01 1.00610911e-01 1.16473055e+00 1.85330204e+02 7.37329426e+00 1.05724647e+02 1.79085660e+00 8.33556664e+00 8.54094447e+01 -15.0072 -2.1030 -0.0018 0.0013 0.0017 7.6684 42.0334 72.0144 76.4297 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 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 41.9982 71.9966 76.4027 168.7814 179.3889 271.3867 283.9675 318.3589 365.9610 385.9409 393.3125 417.1924 469.6189 501.7805 548.4671 561.4722 627.2131 651.0632 703.0807 735.2329 773.2727 806.2535 836.1158 844.0357 891.3144 930.6950 937.9940 973.3853 1000.5020 1005.8968 1027.1419 1098.1314 1132.1845 1142.0288 1153.0543 1171.9236 1189.3080 1192.9251 1215.4012 1248.6004 1271.0992 1289.0140 1328.4570 1346.8283 1396.2565 1402.6708 1431.0053 1450.9249 1474.5386 1504.2043 1597.8562 1624.2353 2891.6836 2918.5947 3034.8398 3047.9347 3110.0234 3121.4831 3134.2751 3151.1810 3172.8404 3515.0779 3581.4207 4.2016 4.2811 4.8319 4.0026 5.1822 3.3654 3.7877 1.9718 1.1018 2.4769 3.7822 2.7803 6.0825 4.1138 2.9344 5.0361 6.8305 4.0022 3.5878 3.8013 4.2540 1.3675 3.9305 1.5393 1.7890 1.5192 2.2639 1.3550 2.2898 1.9947 1.7060 1.4009 2.6410 1.3761 1.5157 1.1171 1.1349 1.2781 1.8366 2.9490 1.1994 1.5119 1.3574 1.4443 1.3994 5.2015 2.6421 1.0961 1.0951 2.8243 6.5522 6.3981 1.0703 1.0849 1.0760 1.0706 1.0872 1.1103 1.0965 1.0881 1.0970 1.0766 1.0660 0.0044 0.0131 0.0166 0.0672 0.0983 0.1460 0.1800 0.1177 0.0869 0.2174 0.3447 0.2851 0.7904 0.6103 0.5201 0.9354 1.5832 0.9995 1.0449 1.2107 1.4987 0.5237 1.6189 0.6461 0.8374 0.7753 1.1736 0.7564 1.3505 1.1892 1.0605 0.9953 1.9946 1.0575 1.1873 0.9040 0.9458 1.0716 1.5985 2.7087 1.1418 1.4801 1.4114 1.5436 1.6074 6.0297 3.1877 1.3595 1.4028 3.7651 9.8562 9.9448 5.2731 5.4447 5.8392 5.8598 6.1959 6.3738 6.3466 6.3658 6.5064 7.8375 8.0559 1.6399 1.2468 2.5206 0.3726 7.7047 8.0006 3.4149 87.3287 140.5984 52.3254 12.6258 7.9654 2.4046 8.9742 36.9491 7.1576 3.5695 4.1500 15.3266 4.8006 12.2203 26.9122 19.9199 37.4737 6.9200 1.7543 3.8448 0.2169 4.5713 1.5940 13.8033 54.2196 2.3195 246.1675 11.7825 17.3170 10.7646 9.6194 1.0466 32.1349 17.4559 61.5714 23.2000 6.8659 33.6982 23.9188 23.3657 6.5410 3.5735 64.5428 18.2850 63.3403 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