Gaussian 09 GINC-KIMIK2079 CBGUSER 000199408 EM64L-G09RevD.01 2-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 130.14659999999998 0 1 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.2/rA:22SN2CCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s1s2;s8;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27987.inp" -scrdir="/scratch/" chk=000199408.chk nprocshared=4 mem=3GB #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 000199408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 5 8 3 8 4 5 10 6 7 11 12 13 14 15 16 17 18 19 9 20 21 22 1.8238 1.8149 1.4828 1.2793 1.5577 1.5514 1.1232 1.5336 1.5317 1.1184 1.1023 1.1042 1.0955 1.0968 1.0949 1.0949 1.0944 1.0995 1.4723 1.1048 1.1026 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 2 2 2 4 4 5 3 3 3 6 6 7 1 1 1 3 3 12 4 4 4 14 14 15 4 4 4 17 17 18 1 1 2 8 8 8 20 20 21 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 8 4 5 10 5 10 10 6 7 11 7 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 9 9 20 21 22 21 22 22 91.7131 116.6369 109.3491 110.2112 106.4715 112.3702 108.8069 109.4484 110.2942 110.5102 108.3184 110.1103 108.9539 108.6006 106.9234 109.4389 108.8937 111.5418 112.5259 107.4731 111.867 110.7194 112.2057 106.9806 107.7542 107.0416 112.0222 111.3231 111.0782 107.7609 106.8744 107.5489 114.5082 116.7545 128.7347 111.6558 111.6817 111.7244 107.0732 107.0548 107.3729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 8 8 8 3 3 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 1 1 1 2 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 8 8 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 3 12 13 2 9 4 5 10 1 9 6 7 11 6 7 11 6 7 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 -0.7614 -121.7177 121.0674 0.5866 -179.9458 -124.4364 -0.4415 118.1683 -0.1736 -179.5641 -179.888 -57.9007 60.954 57.3953 179.3827 -61.7627 -63.9721 58.0152 176.8698 0.8113 120.4217 -118.7017 123.0408 -117.3488 3.5278 -115.9595 3.651 124.5276 58.1841 177.41 -63.0626 -64.0392 55.1867 174.7141 176.955 -63.8191 55.7083 -62.2443 177.0171 57.193 59.8512 -60.8874 179.2885 179.0726 58.3341 -61.49 -179.7467 60.3987 -59.8863 -0.3678 -120.2224 119.4926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17247 LenC2= 3430 LenP2D= 11859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.32D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00313 0.00336 0.00557 0.01099 0.01253 0.01723 0.03651 0.04076 0.04429 0.04614 0.04760 0.05073 0.05276 0.05422 0.05576 0.05593 0.05644 0.07545 0.07588 0.07685 0.10584 0.11274 0.14423 0.15789 0.15997 0.16001 0.16008 0.16018 0.16024 0.16097 0.16132 0.16608 0.16814 0.18611 0.19922 0.22239 0.23057 0.24981 0.25211 0.27361 0.28073 0.29522 0.29751 0.31370 0.31802 0.32725 0.33144 0.33316 0.33413 0.33415 0.33449 0.33819 0.34064 0.34210 0.34336 0.34352 0.34770 0.35585 0.70629 RFO step: Lambda=-7.97075653D-08. 1 2 3 0.00139947 0.00000219 0.00000000 0.00003170 0.00003163 0.00003163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.58114 3.55749 2.81829 2.44388 2.93666 2.96405 2.10227 2.92468 2.92068 2.09801 2.07805 2.08448 2.09285 2.08845 2.08892 2.09309 2.08946 2.08309 2.83925 2.08116 2.08785 2.08910 1.52620 2.00234 1.93593 1.91673 1.85293 1.96571 1.88229 1.90627 1.93607 1.93423 1.86814 1.93168 1.89996 1.89180 1.86139 1.89265 1.88124 1.95927 1.94701 1.91897 1.93145 1.92557 1.96427 1.87770 1.88488 1.87691 1.93135 1.93096 1.93071 1.88217 1.88399 1.90328 2.03778 2.05214 2.19326 1.91533 1.93336 1.93015 1.90794 1.90352 1.87281 -0.30285 -2.41637 1.79002 0.16560 -2.97993 -2.48110 -0.29696 1.76181 0.04910 -3.08819 -3.13030 -0.97725 1.08240 0.99659 -3.13354 -1.07390 -1.10812 1.04493 3.10458 0.39316 2.46364 -1.65672 2.56008 -1.65262 0.51021 -1.63221 0.43827 2.60110 1.05037 3.12643 -1.06035 -1.10415 0.97191 3.06832 3.10154 -1.10559 0.99082 -1.12774 3.07043 0.95938 1.02784 -1.05718 3.11496 3.11026 1.02524 -1.08581 -3.13491 1.03996 -1.03416 0.00235 -2.10596 2.10311 0.00001 0.00006 0.00011 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 0.00002 0.00011 0.00051 0.00057 0.00006 -0.00026 -0.00046 0.00006 -0.00001 0.00010 0.00000 -0.00002 0.00006 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00011 -0.00003 -0.00002 0.00002 -0.00024 -0.00031 -0.00011 -0.00019 -0.00006 0.00006 0.00023 0.00007 -0.00003 -0.00011 0.00001 0.00012 -0.00005 0.00005 -0.00015 0.00000 0.00003 -0.00007 0.00010 0.00010 0.00007 -0.00001 -0.00011 0.00001 -0.00001 0.00007 -0.00013 -0.00002 -0.00010 -0.00006 0.00021 0.00011 -0.00009 0.00012 -0.00003 -0.00012 -0.00011 -0.00002 0.00017 0.00013 -0.00005 -0.00294 -0.00277 -0.00290 0.00163 0.00125 -0.00262 -0.00275 -0.00280 0.00036 0.00078 -0.00047 -0.00042 -0.00041 -0.00018 -0.00013 -0.00012 -0.00047 -0.00042 -0.00041 0.00376 0.00362 0.00376 0.00352 0.00338 0.00352 0.00390 0.00376 0.00390 -0.00023 -0.00019 -0.00019 -0.00016 -0.00011 -0.00011 -0.00026 -0.00022 -0.00021 -0.00128 -0.00110 -0.00116 -0.00130 -0.00113 -0.00119 -0.00126 -0.00109 -0.00114 0.00074 0.00068 0.00081 0.00032 0.00026 0.00039 -0.00009 0.00001 0.00010 -0.00008 0.00009 -0.00011 -0.00011 0.00002 0.00002 -0.00002 0.00009 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00005 -0.00009 -0.00008 0.00006 -0.00006 0.00008 0.00002 -0.00002 0.00004 0.00010 -0.00004 -0.00011 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00006 0.00002 0.00002 -0.00002 0.00006 -0.00006 -0.00004 0.00000 0.00005 0.00000 0.00006 -0.00002 -0.00004 -0.00002 -0.00015 0.00005 -0.00003 0.00009 0.00005 -0.00023 -0.00023 -0.00021 0.00050 0.00005 0.00031 0.00040 0.00037 -0.00062 -0.00013 -0.00029 -0.00033 -0.00026 -0.00036 -0.00041 -0.00033 -0.00040 -0.00044 -0.00037 0.00000 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 0.00005 0.00002 0.00003 -0.00017 -0.00020 -0.00021 -0.00024 -0.00027 -0.00028 -0.00020 -0.00023 -0.00024 0.00012 0.00012 0.00019 0.00016 0.00016 0.00023 0.00008 0.00009 0.00015 0.00160 0.00174 0.00174 0.00111 0.00125 0.00124 0.00000 0.00056 0.00065 0.00002 -0.00017 -0.00061 -0.00005 0.00001 0.00011 -0.00002 0.00007 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00011 -0.00003 0.00000 -0.00001 -0.00039 -0.00053 -0.00014 -0.00025 -0.00010 0.00020 0.00022 0.00007 0.00002 -0.00002 -0.00002 0.00001 -0.00007 0.00008 -0.00033 0.00002 0.00011 0.00000 0.00013 0.00008 0.00003 -0.00006 -0.00005 0.00002 0.00000 0.00005 -0.00007 -0.00008 -0.00015 -0.00007 0.00026 0.00011 -0.00007 0.00012 -0.00006 -0.00014 -0.00025 0.00003 0.00015 0.00022 0.00001 -0.00314 -0.00295 -0.00311 0.00212 0.00129 -0.00230 -0.00233 -0.00243 -0.00028 0.00063 -0.00080 -0.00079 -0.00071 -0.00051 -0.00050 -0.00042 -0.00087 -0.00086 -0.00078 0.00374 0.00355 0.00374 0.00351 0.00332 0.00351 0.00396 0.00377 0.00396 -0.00040 -0.00039 -0.00040 -0.00040 -0.00039 -0.00039 -0.00046 -0.00045 -0.00046 -0.00116 -0.00098 -0.00097 -0.00115 -0.00097 -0.00096 -0.00118 -0.00100 -0.00099 0.00235 0.00242 0.00255 0.00143 0.00150 0.00163 3.58114 3.55806 2.81894 2.44389 2.93649 2.96344 2.10221 2.92469 2.92079 2.09799 2.07813 2.08449 2.09286 2.08846 2.08894 2.09311 2.08945 2.08306 2.83936 2.08113 2.08785 2.08909 1.52581 2.00182 1.93579 1.91648 1.85283 1.96591 1.88251 1.90634 1.93608 1.93422 1.86812 1.93169 1.89988 1.89189 1.86106 1.89267 1.88135 1.95927 1.94714 1.91905 1.93148 1.92551 1.96422 1.87772 1.88489 1.87696 1.93128 1.93087 1.93056 1.88211 1.88425 1.90340 2.03771 2.05226 2.19320 1.91519 1.93311 1.93019 1.90808 1.90374 1.87282 -0.30598 -2.41932 1.78691 0.16772 -2.97864 -2.48340 -0.29928 1.75937 0.04882 -3.08756 -3.13110 -0.97804 1.08169 0.99607 -3.13404 -1.07432 -1.10899 1.04407 3.10380 0.39690 2.46719 -1.65298 2.56359 -1.64930 0.51372 -1.62825 0.44204 2.60506 1.04997 3.12604 -1.06074 -1.10455 0.97153 3.06793 3.10108 -1.10604 0.99036 -1.12890 3.06945 0.95840 1.02669 -1.05814 3.11400 3.10909 1.02425 -1.08680 -3.13257 1.04238 -1.03161 0.00378 -2.10446 2.10474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.009076 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.809391e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 5 8 3 8 4 5 10 6 7 11 12 13 14 15 16 17 18 19 9 20 21 22 1.8951 1.8825 1.4914 1.2932 1.554 1.5685 1.1125 1.5477 1.5456 1.1102 1.0997 1.1031 1.1075 1.1052 1.1054 1.1076 1.1057 1.1023 1.5025 1.1013 1.1048 1.1055 -DE/DX = 0.0|-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 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 5 3 2 2 2 4 4 5 3 3 3 6 6 7 1 1 1 3 3 12 4 4 4 14 14 15 4 4 4 17 17 18 1 1 2 8 8 8 20 20 21 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 8 4 5 10 5 10 10 6 7 11 7 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 9 9 20 21 22 21 22 22 87.445 114.7258 110.9206 109.8206 106.1653 112.627 107.8473 109.2213 110.9284 110.8234 107.0366 110.6771 108.8594 108.3923 106.6499 108.4409 107.7871 112.2578 111.5554 109.949 110.6639 110.327 112.5442 107.5843 107.9959 107.5392 110.6582 110.6357 110.6213 107.8406 107.9444 109.05 116.7561 117.579 125.6645 109.7406 110.7733 110.5896 109.3167 109.0636 107.3043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 8 8 8 3 3 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 1 1 1 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 5 5 5 8 8 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 3 12 13 2 9 4 5 10 1 9 6 7 11 6 7 11 6 7 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 -17.3518 -138.4476 102.5606 9.4883 -170.7374 -142.1563 -17.0144 100.9441 2.8135 -176.9403 -179.3533 -55.9923 62.0167 57.1002 -179.5389 -61.5299 -63.4908 59.8701 177.8791 22.5264 141.1562 -94.9229 146.682 -94.6883 29.2326 -93.5186 25.1111 149.032 60.182 179.1315 -60.7534 -63.263 55.6865 175.8016 177.7051 -63.3455 56.7697 -64.6147 175.9227 54.9683 58.8909 -60.5718 178.4739 178.2048 58.7422 -62.2122 -179.6173 59.5853 -59.2529 0.1347 -120.6627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.14659999999998 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.2/rA:22SN2CCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s1s2;s8;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618551 0.000000 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5.171226 6.799094 7.196818 6.785244 5.517754 5.964357 4.256862 0.000000 3.123510 3.208084 4.416182 5.419238 4.426756 6.738703 5.957117 2.157682 1.104843 5.065896 5.142150 5.349657 4.674168 7.212078 7.519051 6.769774 6.515418 6.788875 5.302800 1.799592 0.000000 3.118129 3.205622 4.384210 5.678060 4.544128 6.925479 6.078514 2.155873 1.105504 4.648905 5.748384 5.239168 5.167137 7.131088 7.829366 7.044230 6.343487 7.068664 5.451277 1.797307 1.780287 0.000000 2.3942454 0.8743740 0.6655732 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17247 LenC2= 3418 LenP2D= 11768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -726.558051179360 -726.526626147882 0.031425031478 -726.705061848043 -0.178435700161 -726.768798072708 -0.063736224664 -726.808666902670 -0.039868829962 -726.809469885719 -0.000802983049 -726.809531952990 -0.000062067271 -726.809540678751 -0.000008725760 -726.809652236483 -0.000111557732 -726.809652162216 0.000000074268 -726.809652350008 -0.000000187793 -726.809652463375 -0.000000113367 -726.809652495104 -0.000000031729 -726.809652495860 -0.000000000756 -726.809652495869 -0.000000000009 -726.809652495870 -0.000000000001 -726.809652496 16 7.244070300478e+02 -2.794921616398e+03 8.009933853063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31098395. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65543627e-01 1.10203754e-01 6.27648866e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030668661 0.026429449 0.013625914 -0.014030713 -0.021739405 -0.010254343 -0.003558956 -0.010683976 -0.005345326 0.001672389 -0.000236423 -0.001020927 -0.014252199 0.014771205 -0.002049433 -0.002655584 0.001348891 0.003777767 0.005128836 -0.008220763 0.002999915 -0.006905754 0.008563354 -0.001102561 0.013813390 -0.019357019 0.000982179 -0.000439848 -0.001706553 0.008511565 0.000570490 0.001302880 -0.005485781 0.001063966 -0.000407382 0.000342493 0.001348926 -0.002302041 -0.000516425 -0.000699301 0.000005881 -0.007810493 -0.004134221 -0.002327379 0.003237428 0.000549232 0.006417792 0.002280941 -0.002588706 0.002549819 -0.007449565 -0.006643463 -0.000991966 0.004268835 0.002904033 -0.000624146 0.000021663 -0.003058016 0.001847860 -0.000464704 0.000471545 0.002393231 0.001816589 0.000775292 0.002966691 -0.000365733 0.030668661 0.008191985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.816927434016 -726.817316190372 -0.000388756356 -726.817317687847 -0.000001497474 -726.817317772205 -0.000000084358 -726.817321318878 -0.000003546674 -726.817326436799 -0.000005117921 -726.817326646171 -0.000000209372 -726.817326603841 0.000000042330 -726.817326655607 -0.000000051766 -726.817326658510 -0.000000002903 -726.817326658750 -0.000000000240 -726.817326658760 -0.000000000010 -726.817326658755 0.000000000005 -726.817326659 13 7.240042105271e+02 -2.776283716513e+03 7.919282751675e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31096968. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082220 -13.994618 -9.966632 -9.939503 -9.928467 -9.907083 -9.904241 -9.886697 -9.874388 -7.683350 -5.706010 -5.701976 -5.693110 -0.864679 -0.736246 -0.701991 -0.683320 -0.621817 -0.612518 -0.554771 -0.511829 -0.471852 -0.431773 -0.410755 -0.397672 -0.384960 -0.382683 -0.370370 -0.351504 -0.336066 -0.332692 -0.324939 -0.317926 -0.295262 -0.289166 -0.279089 -0.265634 -0.213753 -0.193518 -0.034788 -0.014315 0.042745 0.092197 0.097449 0.103450 0.110266 0.120873 0.121930 0.141677 0.143981 0.151067 0.159707 0.165082 0.169107 0.178843 0.183925 0.199021 0.206829 0.220907 0.226551 0.248098 0.255221 0.257396 0.265662 0.280481 0.293207 0.307396 0.320822 0.326796 0.337684 0.346357 0.374199 0.376022 0.395818 0.399831 0.425440 0.455421 0.476978 0.487996 0.498739 0.509519 0.546621 0.562629 0.578934 0.590842 0.663319 0.677066 0.700098 0.726191 0.781270 0.851426 0.877774 0.898776 0.920418 0.983740 1.004641 1.013788 1.025509 1.060997 1.070690 1.096932 1.114953 1.126216 1.136894 1.177098 1.211179 1.229445 1.265143 1.280530 1.365339 1.473291 5.129150 5.142609 5.210388 7.414246 22.417345 22.489121 22.581890 22.624368 22.630264 22.645199 22.667523 31.532962 191.660554 121.096107 22.045897 15.956212 15.958625 15.956648 15.959471 15.955602 15.957005 15.956835 18.392551 17.454211 17.459357 17.472335 1.845208 1.418347 1.925355 1.450006 1.693168 1.361106 1.647627 1.327125 1.432575 1.265568 1.086570 1.149691 1.115140 0.987398 1.128996 1.126095 1.269244 1.050040 1.420950 1.519135 1.278268 1.186273 1.512031 1.410264 1.923684 1.851382 1.796449 1.980252 2.244186 1.098434 1.217374 1.314573 1.092160 1.046503 1.114659 1.135547 1.312696 1.091883 0.969745 0.933582 1.146176 1.105445 1.226502 1.047366 1.230283 1.563707 1.419054 1.235583 1.138791 1.256556 1.506023 1.539256 1.561239 1.502895 1.482134 1.584197 1.589986 1.226458 1.842754 2.060132 2.255263 2.104397 2.207199 2.459667 2.284228 1.901193 2.140435 2.235175 2.210280 2.614275 2.826245 2.506637 2.204670 2.222000 2.348593 2.351049 2.631362 2.663734 2.982117 3.092717 3.077903 3.159345 2.754434 2.911642 2.686022 2.576957 2.888032 2.613260 2.671302 2.629608 2.603367 2.659300 2.620422 2.629118 2.771806 2.642346 3.284357 3.514339 13.845050 13.892780 13.873484 29.740983 57.411072 57.417630 57.405026 57.385539 57.392499 57.395518 57.372350 80.068861 495.199548 7.240042105271D+02 PT931.300S Thu Nov 2 11:32:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N C C C C C C C H H H H H H H H H H H H H 0.191837 0.015866 -0.132130 -0.064176 -0.780191 -0.712728 -0.716635 -0.160116 -0.709438 0.237035 0.218186 0.275247 0.272266 0.212059 0.224120 0.216904 0.203842 0.209918 0.256668 0.253398 0.243632 0.244438 0.00000 -9.90708 -9.90424 -9.88670 -9.87439 -7.68335 -5.70601 -5.70198 -5.69311 -0.86468 -0.73625 -0.70199 -0.68332 -0.62182 -0.61252 -0.55477 -0.51183 -0.47185 -0.43177 -0.41075 -0.39767 -0.38496 -0.38268 -0.37037 -0.35150 -0.33607 -0.33269 -0.32494 -0.31793 -0.29526 -0.28917 -0.27909 -0.26563 -0.21375 -0.19352 -0.03479 -0.01431 0.04275 0.09220 0.09745 0.10345 0.11027 0.12087 0.12193 0.14168 0.14398 0.15107 0.15971 0.16508 0.16911 0.17884 0.18393 0.19902 0.20683 0.22091 0.22655 0.24810 0.25522 0.25740 0.26566 0.28048 0.29321 0.30740 0.32082 0.32680 0.33768 0.34636 0.37420 0.37602 0.39582 0.39983 0.42544 0.45542 0.47698 0.48800 0.49874 0.50952 0.54662 0.56263 0.57893 0.59084 0.66332 0.67707 0.70010 0.72619 0.78127 0.85143 0.87777 0.89878 0.92042 0.98374 1.00464 1.01379 1.02551 1.06100 1.07069 1.09693 1.11495 1.12622 1.13689 1.17710 1.21118 1.22944 1.26514 1.28053 1.36534 1.47329 5.12915 5.14261 5.21039 7.41425 22.41735 22.48912 22.58189 22.62437 22.63026 22.64520 22.66752 31.53296 191.66055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08222 -13.99462 -9.96663 -9.93950 -9.92847 -9.90708 -9.90424 -9.88670 -9.87439 -7.68335 -5.70601 -5.70198 -5.69311 -0.86468 -0.73625 -0.70199 -0.68332 -0.62182 -0.61252 -0.55477 -0.51183 -0.47185 -0.43177 -0.41075 -0.39767 -0.38496 -0.38268 -0.37037 -0.35150 -0.33607 -0.33269 -0.32494 -0.31793 -0.29526 -0.28917 -0.27909 -0.26563 -0.21375 -0.19352 -0.03479 -0.01431 0.04275 0.09220 0.09745 0.10345 0.11027 0.12087 0.12193 0.14168 0.14398 0.15107 0.15971 0.16508 0.16911 0.17884 0.18393 0.19902 0.20683 0.22091 0.22655 0.24810 0.25522 0.25740 0.26566 0.28048 0.29321 0.30740 0.32082 0.32680 0.33768 0.34636 0.37420 0.37602 0.39582 0.39983 0.42544 0.45542 0.47698 0.48800 0.49874 0.50952 0.54662 0.56263 0.57893 0.59084 0.66332 0.67707 0.70010 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74107 1.22731 0.97823 1.00796 1.07610 0.87387 1.79197 1.79257 1.81028 0.21211 0.21187 0.20959 0.61433 0.62228 0.84402 0.44039 0.46297 0.94225 1.15982 0.83027 0.88810 0.74917 0.92888 1.09453 0.88099 -0.04060 0.26569 0.24983 1.17444 0.81401 0.73839 0.56649 0.85671 0.78902 0.92587 0.00757 0.02764 0.18234 1.17437 0.81415 0.72808 0.54165 0.84387 0.85954 0.89841 0.03061 0.02094 0.16071 1.17437 0.81413 0.71891 0.80920 0.77136 0.90996 0.94938 0.13221 0.17553 0.30256 1.17426 0.81432 0.72419 0.69889 0.89163 0.89744 0.91446 0.18191 0.18915 0.22682 1.17425 0.81431 0.72510 0.69594 0.92341 0.87562 0.90586 0.22715 0.15988 0.20383 1.17468 0.81401 0.78142 0.49746 0.91288 0.82608 0.74992 0.00069 0.13210 0.23129 1.17418 0.81434 0.72608 0.70901 0.88700 0.91961 0.93262 0.16432 0.19056 0.19665 0.51247 0.25459 0.51510 0.27253 0.51088 0.22052 0.51165 0.21512 0.50983 0.28308 0.51040 0.26990 0.51377 0.26037 0.50997 0.29256 0.51121 0.28215 0.50863 0.23492 0.50529 0.24321 0.50448 0.25452 0.50426 0.25695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N C C C C C C C H H H H H H H H H H H H H 0.140816 -0.006673 -0.082486 -0.072327 -0.757611 -0.713075 -0.705383 -0.120525 -0.714371 0.232946 0.212366 0.268593 0.273227 0.207089 0.219699 0.225859 0.197475 0.206642 0.256451 0.251500 0.241001 0.238786 0.00000 -3.10162203e-01 7.17694454e-02 4.68661256e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7884 0.1824 0.1191 0.8179 -59.8025 -65.9635 -63.4394 -5.5975 0.3082 -0.7661 3.2660 -2.8951 -0.3709 -5.5975 0.3082 -0.7661 -13.4670 -31.0007 -6.4421 -14.4090 -27.6715 0.3144 -12.4861 -11.1303 -1.2267 -0.3052 -1588.7918 -640.1365 -122.5346 -80.6254 -25.6674 -73.6274 -14.0306 -10.7852 -9.7626 -400.4479 -291.3644 -132.2922 -8.0089 -6.8520 -22.3631 0 -726.8173267 4.927E-9 3.748E-5 2.4281723,-2.1524145,-0.2757578,-4.161616,0.2291022,-0.5695551 C01 [X(C7H13N1S1)] -0.3101622 0.0717694 0.0468661 @ 0.000008207 0.000066376 -0.000011040 0.000098343 -0.000103269 0.000015044 -0.000061928 0.000150079 -0.000031776 0.000028423 -0.000016568 0.000018806 -0.000037244 -0.000047947 0.000042746 -0.000009924 -0.000004895 -0.000001705 0.000010904 -0.000059062 -0.000035916 -0.000075782 -0.000007217 0.000055454 0.000068021 -0.000058564 -0.000042063 0.000004833 0.000015995 0.000027451 -0.000002257 -0.000008139 -0.000008725 -0.000009984 0.000017270 0.000009406 -0.000002035 -0.000013336 0.000013723 0.000000842 0.000001391 0.000000262 -0.000000532 -0.000025182 0.000001234 -0.000005373 -0.000004377 0.000015665 -0.000004141 0.000015977 -0.000022761 0.000003449 -0.000001935 -0.000025939 0.000008428 0.000010562 -0.000022153 -0.000009555 0.000022315 -0.000027018 -0.000024795 0.000008510 0.000010368 0.000012102 0.000042014 0.000018937 130.14659999999998 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.2/rA:22SN2CCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s1s2;s8;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000199408 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.14659999999998 0 1 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.2/rA:22SN2CCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s1s2;s8;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28577.inp" -scrdir="/scratch/" chk=000199408-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000084 0.036783 0.011210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.319521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.5338625830 124 280 124 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.2/rA:22SN2CCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s1s2;s8;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721862 0.000000 2.784742 1.491374 0.000000 4.128807 2.508839 1.554013 0.000000 1.895058 2.504149 1.568507 2.598215 0.000000 4.887128 3.876062 2.555087 1.547674 3.042676 0.000000 5.243673 2.953764 2.551731 1.545555 3.961437 2.544266 0.000000 1.882544 1.293244 2.347370 3.587977 2.610966 4.827154 4.232400 0.000000 2.901788 2.489105 3.798507 4.919228 4.068504 6.260338 5.321200 1.502468 0.000000 3.282245 2.094188 1.112473 2.170771 2.201527 2.799330 2.765418 2.912598 4.277126 0.000000 4.181774 2.737990 2.158359 1.110220 2.814542 2.176862 2.168903 3.638784 4.853947 3.069885 0.000000 2.473638 3.381147 2.230717 3.162800 1.099659 3.123591 4.499767 3.496109 4.931879 2.394086 3.586740 0.000000 2.466804 3.068509 2.224473 2.674895 1.103062 3.001468 4.174304 3.180192 4.540698 3.078924 2.495530 1.803802 0.000000 5.185230 4.187566 2.811188 2.198075 3.397347 1.107486 2.826277 5.155721 6.599117 2.598968 3.103402 3.205449 3.654926 0.000000 5.888041 4.691703 3.517458 2.192032 4.061023 1.105161 2.759076 5.713997 7.086979 3.796702 2.539113 4.186978 3.845517 1.785341 0.000000 4.599028 4.227569 2.843366 2.220148 2.714051 1.105409 3.523387 4.940865 6.410407 3.213046 2.530036 2.640596 2.452344 1.790223 1.783150 0.000000 5.581836 3.369470 2.843771 2.196229 4.297882 2.790043 1.107613 4.637280 5.740645 2.600671 3.097614 4.623736 4.719194 2.618323 3.084779 3.831420 0.000000 6.170803 3.948416 3.516719 2.194498 4.782359 2.802488 1.105693 5.199355 6.243447 3.793870 2.504580 5.300545 4.800529 3.203909 2.560268 3.805473 1.788791 0.000000 5.160791 2.561487 2.763155 2.191783 4.237420 3.507061 1.102325 3.810220 4.654021 3.070134 2.525447 4.943292 4.495310 3.824318 3.785889 4.379119 1.787251 1.798143 0.000000 3.854697 2.628495 4.100513 5.012684 4.716959 6.467971 5.097213 2.141973 1.101302 4.531664 4.956964 5.615415 5.171226 6.799094 7.196818 6.785244 5.517755 5.964358 4.256862 0.000000 3.123509 3.208084 4.416182 5.419238 4.426756 6.738704 5.957116 2.157682 1.104842 5.065896 5.142150 5.349657 4.674167 7.212078 7.519051 6.769774 6.515419 6.788875 5.302801 1.799592 0.000000 3.118129 3.205622 4.384211 5.678060 4.544128 6.925479 6.078514 2.155874 1.105504 4.648905 5.748384 5.239168 5.167137 7.131087 7.829365 7.044230 6.343487 7.068665 5.451277 1.797307 1.780287 0.000000 C7H13NS 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 0 130.14659999999998 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.2/rA:22SN2CCCCCC3CHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s1s2;s8;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3942451 0.8743739 0.6655731 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17247 LenC2= 3418 LenP2D= 11768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -726.573382217474 -726.509638085351 0.063744132123 -726.700326916519 -0.190688831168 -726.772452408637 -0.072125492117 -726.815640217072 -0.043187808435 -726.817125228179 -0.001485011107 -726.817249391539 -0.000124163360 -726.817268956096 -0.000019564556 -726.817269857948 -0.000000901852 -726.817297747274 -0.000027889326 -726.817297852729 -0.000000105456 -726.817297746130 0.000000106600 -726.817297930938 -0.000000184808 -726.817297941274 -0.000000010336 -726.817297941376 -0.000000000102 -726.817297941402 -0.000000000025 -726.817297941402 0.000000000000 -726.817297941 17 7.240043484357e+02 -2.776283817319e+03 7.919283083589e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31097176. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31094153. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.65D+02 5.44D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 8.64D+01 2.34D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 2.82D-01 5.59D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 9.71D-05 9.79D-04. 31 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 5.42D-09 6.85D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 2.15D-13 7.04D-08. 1 vectors produced by pass 6 Test12= 4.80D-15 1.45D-09 XBig12= 1.36D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.913 -0.087 100.925 -2.136 0.086 66.973 210.222 -20.232 184.447 -6.847 1.520 113.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.500S Thu Nov 2 11:34:50 2017 -88.08222 -13.99462 -9.96664 -9.93949 -9.92847 -9.90707 -9.90424 -9.88669 -9.87438 -7.68335 -5.70601 -5.70197 -5.69311 -0.86468 -0.73624 -0.70199 -0.68332 -0.62182 -0.61251 -0.55477 -0.51182 -0.47185 -0.43177 -0.41075 -0.39767 -0.38495 -0.38268 -0.37037 -0.35150 -0.33606 -0.33270 -0.32494 -0.31793 -0.29526 -0.28916 -0.27909 -0.26563 -0.21375 -0.19352 -0.03479 -0.01431 0.04275 0.09220 0.09745 0.10345 0.11027 0.12087 0.12194 0.14167 0.14398 0.15107 0.15971 0.16509 0.16910 0.17884 0.18393 0.19902 0.20683 0.22091 0.22655 0.24810 0.25521 0.25740 0.26566 0.28049 0.29321 0.30737 0.32083 0.32682 0.33768 0.34636 0.37420 0.37604 0.39582 0.39982 0.42544 0.45542 0.47698 0.48803 0.49875 0.50953 0.54662 0.56262 0.57894 0.59084 0.66332 0.67708 0.70013 0.72620 0.78127 0.85143 0.87778 0.89878 0.92042 0.98373 1.00465 1.01379 1.02552 1.06100 1.07071 1.09693 1.11496 1.12622 1.13690 1.17711 1.21118 1.22944 1.26513 1.28054 1.36535 1.47331 5.12915 5.14261 5.21038 7.41425 22.41734 22.48913 22.58189 22.62436 22.63027 22.64520 22.66753 31.53296 191.66055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N C C C C C C C H H H H H H H H H H H H H 0.140879 -0.006715 -0.082455 -0.071997 -0.757645 -0.713097 -0.705529 -0.120541 -0.714386 0.232906 0.212270 0.268594 0.273219 0.207078 0.219672 0.225828 0.197496 0.206665 0.256473 0.251500 0.241005 0.238783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N C C C C C C C 0.140879 -0.006715 0.150451 0.140273 -0.215832 -0.060519 -0.044896 -0.120541 0.016902 0.00000 -3.01353646e-01 -1.00597169e-01 -5.04420528e-02 1.24913275e+02 -8.69033159e-02 1.00925366e+02 -2.13570146e+00 8.57063314e-02 6.69730729e+01 -23.9521 -7.3088 -0.0010 0.0028 0.0029 9.5058 60.8655 84.3717 121.9286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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