Gaussian 09 GINC-KIMIK2064 CBGUSER 000117677 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.15269999999998 0 1 AuxInfo=1/0/N:10,11,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,11.1/rA:25S1ONNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s3;s4;s8;s9;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1843.inp" -scrdir="/scratch/" chk=000117677.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117677 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 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 5 6 5 7 8 6 7 9 12 13 14 15 10 16 17 11 18 19 20 21 22 23 24 25 1.6968 1.4153 1.4153 1.4577 1.4217 1.4663 1.4577 1.4218 1.4663 1.0942 1.0962 1.0963 1.0942 1.5192 1.096 1.0936 1.5193 1.0932 1.096 1.0941 1.0949 1.0945 1.0948 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 7 6 6 7 2 2 2 3 3 12 2 2 2 4 4 14 1 1 3 3 3 3 10 10 16 4 4 4 11 11 18 8 8 8 20 20 21 9 9 9 23 23 24 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 8 7 9 9 3 12 13 12 13 13 4 14 15 14 15 15 3 4 4 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 109.2064 120.8338 114.3239 124.086 120.8475 114.3149 124.0882 110.4174 107.2715 111.0341 109.8015 109.4446 108.8299 110.4404 110.9647 107.3205 109.4665 109.7694 108.8373 122.798 122.7981 114.4004 111.1869 109.0416 110.3442 110.3915 109.6015 106.152 111.1847 110.6594 108.8167 109.6076 110.3213 106.1264 111.7781 111.1646 110.1707 107.6039 108.0972 107.8781 111.2892 111.5698 110.1797 107.6653 107.859 108.1342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 7 7 7 9 9 9 6 6 9 9 6 6 6 7 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 12 13 4 14 15 2 12 13 2 12 13 1 4 1 4 10 16 17 10 16 17 2 14 15 2 14 15 1 3 1 3 11 18 19 11 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -61.8749 178.503 59.7069 61.8073 -59.7711 -178.5666 35.6971 153.7793 -86.8209 -153.8707 -35.7884 83.6114 171.555 -9.1095 2.0925 -178.572 -81.4835 40.4615 156.6829 88.5934 -149.4617 -33.2403 -35.5529 86.9077 -153.6895 153.9713 -83.568 35.8347 -171.6283 9.0362 -2.1188 178.5457 78.7093 -159.2333 -42.9959 -91.4138 30.6436 146.8809 -58.5735 61.6861 -178.7805 -179.7305 -59.4709 60.0625 63.6913 -176.0491 -56.5157 -61.8817 58.3998 178.5228 175.4524 -64.2662 55.8568 58.9426 179.2241 -60.6529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 23708 LenC2= 4634 LenP2D= 15675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.79D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00511 0.00670 0.00826 0.00850 0.01066 0.01183 0.01220 0.01970 0.03991 0.04241 0.04254 0.05163 0.05445 0.05544 0.05567 0.05571 0.05763 0.05819 0.06620 0.07592 0.07681 0.09567 0.09693 0.11269 0.11705 0.11783 0.12875 0.12937 0.13051 0.15923 0.15990 0.16000 0.16001 0.16012 0.16203 0.19434 0.20848 0.22007 0.22162 0.24129 0.24892 0.25177 0.25777 0.28703 0.30441 0.31733 0.34100 0.34117 0.34126 0.34229 0.34261 0.34291 0.34298 0.34328 0.34331 0.34334 0.34374 0.34434 0.34500 0.35082 0.35188 0.35916 0.36203 0.37245 0.39541 0.40991 0.41949 0.46994 RFO step: Lambda=-1.34997766D-07. 1 2 3 0.00220105 0.00000286 0.00000000 0.00000212 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.28257 2.75217 2.75246 2.78998 2.63251 2.79919 2.78958 2.63256 2.79893 2.08162 2.10565 2.10561 2.08160 2.91728 2.09306 2.08380 2.91725 2.08372 2.09321 2.08523 2.08930 2.08867 2.08934 2.08528 2.08865 1.88660 2.12374 2.03426 2.12268 2.12294 2.03407 2.12371 1.93416 1.85681 1.91089 1.90861 1.93693 1.91474 1.93376 1.91068 1.85716 1.93728 1.90850 1.91476 2.12706 2.12739 2.02860 1.97259 1.87652 1.87099 1.93353 1.91354 1.89402 1.97233 1.87050 1.87711 1.91384 1.93358 1.89380 1.91515 1.95482 1.92004 1.90047 1.88749 1.88439 1.95504 1.91563 1.91997 1.90010 1.88411 1.88748 -1.02364 -3.09670 1.11858 1.02616 -1.11609 3.09908 0.56388 2.60534 -1.56317 -2.65261 -0.61114 1.50353 3.08315 -0.07581 0.02024 -3.13872 -1.45669 0.68263 2.71612 1.61006 -2.53381 -0.50032 -0.56885 1.55788 -2.61045 2.64697 -1.50948 0.60538 -3.08057 0.07840 -0.01703 -3.14124 1.44093 -2.73199 -0.69870 -1.62639 0.48387 2.51716 -1.06306 1.04975 -3.13761 3.11292 -1.05745 1.03838 1.02299 3.13580 -1.05156 -1.05021 1.06262 3.13740 -3.13567 -1.02285 1.05193 1.05761 -3.11274 -1.03796 -0.00003 0.00004 0.00006 0.00002 0.00005 0.00001 0.00001 0.00011 0.00002 0.00002 0.00005 0.00005 0.00002 0.00002 0.00005 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00038 0.00003 0.00004 -0.00014 0.00001 -0.00006 -0.00016 -0.00003 -0.00003 0.00001 -0.00005 -0.00005 0.00000 -0.00013 -0.00002 0.00001 -0.00014 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00004 -0.00001 0.00000 -0.00026 0.00006 0.00018 -0.00011 0.00002 0.00035 -0.00025 -0.00005 0.00003 -0.00005 0.00017 0.00005 -0.00015 -0.00009 -0.00007 0.00004 0.00007 0.00018 -0.00013 0.00012 -0.00004 -0.00007 -0.00016 0.00009 0.00004 0.00007 0.00011 -0.00015 -0.00014 0.00008 0.00003 0.00009 0.00007 -0.00014 0.00008 -0.00009 0.00026 -0.00023 0.00006 -0.00008 -0.00013 0.00002 0.00027 -0.00019 -0.00005 0.00008 -0.00031 -0.00049 -0.00031 0.00049 0.00052 0.00068 -0.00066 -0.00056 -0.00060 0.00120 0.00130 0.00126 0.00119 0.00147 -0.00077 -0.00050 -0.00003 0.00002 -0.00010 0.00183 0.00188 0.00177 0.00029 0.00018 0.00018 -0.00139 -0.00150 -0.00150 -0.00100 -0.00128 0.00079 0.00052 0.00103 0.00112 0.00101 -0.00066 -0.00057 -0.00068 -0.00082 -0.00112 -0.00111 -0.00088 -0.00118 -0.00117 -0.00081 -0.00111 -0.00109 0.00126 0.00095 0.00123 0.00118 0.00087 0.00115 0.00125 0.00094 0.00122 0.00008 0.00014 0.00019 0.00008 0.00018 0.00007 0.00002 0.00035 0.00013 0.00005 0.00014 0.00014 0.00003 0.00010 0.00013 0.00005 0.00010 0.00004 0.00012 0.00007 0.00006 0.00002 0.00006 0.00006 0.00002 -0.00020 0.00004 0.00001 0.00002 -0.00015 -0.00001 0.00023 0.00010 0.00027 -0.00022 -0.00013 0.00002 -0.00003 0.00007 -0.00023 0.00026 0.00006 -0.00012 -0.00001 -0.00021 0.00024 -0.00003 0.00010 0.00009 -0.00012 -0.00005 -0.00001 -0.00001 0.00012 -0.00004 0.00000 -0.00004 -0.00007 0.00003 -0.00002 0.00006 0.00000 -0.00003 0.00002 -0.00004 0.00003 -0.00006 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00036 0.00041 0.00040 -0.00049 -0.00018 -0.00028 0.00062 0.00093 0.00083 0.00053 0.00065 -0.00063 -0.00051 0.00068 0.00074 0.00071 0.00179 0.00185 0.00182 -0.00028 -0.00050 -0.00056 -0.00130 -0.00151 -0.00158 -0.00014 -0.00026 0.00092 0.00080 0.00142 0.00142 0.00142 0.00042 0.00042 0.00042 -0.00043 -0.00044 -0.00045 -0.00058 -0.00059 -0.00060 -0.00052 -0.00054 -0.00054 0.00046 0.00046 0.00045 0.00046 0.00046 0.00045 0.00049 0.00049 0.00048 -0.00030 0.00017 0.00023 -0.00006 0.00019 0.00002 -0.00014 0.00032 0.00010 0.00006 0.00009 0.00009 0.00004 -0.00003 0.00011 0.00006 -0.00004 0.00005 0.00010 0.00006 0.00010 0.00002 0.00009 0.00005 0.00003 -0.00047 0.00010 0.00018 -0.00009 -0.00013 0.00033 -0.00002 0.00004 0.00030 -0.00027 0.00004 0.00007 -0.00017 -0.00003 -0.00031 0.00030 0.00012 0.00006 -0.00014 -0.00009 0.00020 -0.00010 -0.00006 0.00018 -0.00008 0.00002 0.00010 -0.00016 -0.00001 0.00004 0.00003 0.00005 0.00001 -0.00012 0.00007 -0.00003 0.00027 -0.00027 0.00008 -0.00012 -0.00010 -0.00003 0.00027 -0.00018 -0.00006 0.00010 -0.00026 -0.00051 -0.00033 0.00085 0.00092 0.00109 -0.00115 -0.00074 -0.00088 0.00182 0.00223 0.00209 0.00173 0.00212 -0.00140 -0.00101 0.00064 0.00076 0.00062 0.00362 0.00373 0.00359 0.00001 -0.00032 -0.00038 -0.00269 -0.00301 -0.00308 -0.00114 -0.00153 0.00171 0.00131 0.00245 0.00253 0.00243 -0.00024 -0.00016 -0.00026 -0.00125 -0.00156 -0.00155 -0.00146 -0.00177 -0.00176 -0.00133 -0.00164 -0.00163 0.00172 0.00140 0.00168 0.00164 0.00133 0.00160 0.00175 0.00143 0.00170 3.28227 2.75234 2.75269 2.78992 2.63270 2.79921 2.78944 2.63288 2.79903 2.08168 2.10574 2.10570 2.08163 2.91725 2.09318 2.08386 2.91722 2.08377 2.09331 2.08530 2.08940 2.08870 2.08943 2.08533 2.08868 1.88614 2.12385 2.03444 2.12259 2.12280 2.03439 2.12370 1.93420 1.85711 1.91062 1.90864 1.93700 1.91456 1.93373 1.91037 1.85746 1.93740 1.90856 1.91462 2.12697 2.12759 2.02849 1.97253 1.87670 1.87090 1.93355 1.91364 1.89386 1.97232 1.87054 1.87713 1.91389 1.93359 1.89369 1.91521 1.95479 1.92031 1.90020 1.88757 1.88426 1.95493 1.91560 1.92024 1.89993 1.88406 1.88758 -1.02390 -3.09720 1.11826 1.02701 -1.11517 3.10016 0.56273 2.60461 -1.56405 -2.65079 -0.60891 1.50561 3.08488 -0.07369 0.01884 -3.13973 -1.45605 0.68339 2.71674 1.61367 -2.53008 -0.49673 -0.56885 1.55756 -2.61083 2.64428 -1.51249 0.60230 -3.08172 0.07686 -0.01532 -3.13993 1.44338 -2.72946 -0.69627 -1.62663 0.48372 2.51690 -1.06431 1.04819 -3.13916 3.11146 -1.05922 1.03661 1.02165 3.13415 -1.05320 -1.04849 1.06402 3.13908 -3.13403 -1.02152 1.05353 1.05936 -3.11131 -1.03626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000020 0.007529 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.319488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 5 6 5 7 8 6 7 9 12 13 14 15 10 16 17 11 18 19 20 21 22 23 24 25 1.7371 1.4564 1.4565 1.4764 1.3931 1.4813 1.4762 1.3931 1.4811 1.1015 1.1143 1.1142 1.1015 1.5438 1.1076 1.1027 1.5437 1.1027 1.1077 1.1035 1.1056 1.1053 1.1056 1.1035 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 7 6 6 7 2 2 2 3 3 12 2 2 2 4 4 14 1 1 3 3 3 3 10 10 16 4 4 4 11 11 18 8 8 8 20 20 21 9 9 9 23 23 24 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 8 7 9 9 3 12 13 12 13 13 4 14 15 14 15 15 3 4 4 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 108.0945 121.6814 116.5543 121.6205 121.6353 116.5434 121.6799 110.819 106.3872 109.4858 109.3552 110.978 109.7063 110.7961 109.4738 106.4072 110.9978 109.349 109.7077 121.8717 121.8905 116.23 113.0212 107.5165 107.1996 110.7831 109.6379 108.5193 113.0063 107.1718 107.5503 109.655 110.7861 108.5069 109.7299 112.0027 110.0104 108.889 108.1453 107.9673 112.0154 109.7576 110.0062 108.8679 107.9517 108.1444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 7 7 7 9 9 9 6 6 9 9 6 6 6 7 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 12 13 4 14 15 2 12 13 2 12 13 1 4 1 4 10 16 17 10 16 17 2 14 15 2 14 15 1 3 1 3 11 18 19 11 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -58.6503 -177.4276 64.0901 58.7945 -63.9473 177.564 32.3077 149.2752 -89.5629 -151.9836 -35.016 86.1458 176.6517 -4.3438 1.1599 -179.8356 -83.462 39.112 155.6222 92.2496 -145.1764 -28.6662 -32.593 89.2601 -149.5678 151.6604 -86.4866 34.6855 -176.5039 4.4918 -0.9756 -179.9799 82.5595 -156.5315 -40.0327 -93.1851 27.7239 144.2227 -60.9088 60.1463 -179.7717 178.3575 -60.5874 59.4946 58.6127 179.6679 -60.2502 -60.1724 60.8836 179.7598 -179.6609 -58.6049 60.2713 60.5969 -178.3471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:10,11,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,11.1/rA:25S1ONNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s3;s4;s8;s9;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.476973 0.000000 2.741095 2.359487 0.000000 2.741177 2.359886 2.390092 0.000000 4.082642 1.415256 1.457685 2.763885 0.000000 4.082909 1.415339 2.764122 1.457688 2.307388 0.000000 1.696796 2.793278 1.421664 1.421759 2.504062 2.504317 0.000000 3.170022 3.640973 1.466329 3.782642 2.456780 4.215962 2.551049 0.000000 3.170155 3.641542 3.782595 1.466287 4.215602 2.456623 2.551121 5.086895 0.000000 3.750822 4.510592 2.463401 4.525874 3.171123 4.896746 3.349496 1.519216 5.743381 0.000000 3.801743 4.489589 4.540058 2.463367 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4.768628 3.389545 2.597518 5.015240 1.102656 5.833485 2.178095 5.659804 5.246217 3.995572 3.532635 5.807103 4.774239 0.000000 4.054729 3.803604 4.416052 2.100032 4.678609 2.616920 3.322401 5.765370 1.107678 6.638779 2.196308 5.581925 5.092794 3.239784 2.237515 6.384243 5.802886 1.793930 0.000000 3.273233 4.987742 2.790747 4.369971 3.753797 5.034376 3.215477 2.179666 5.362581 1.103458 5.546114 4.204322 3.631301 4.971352 6.103621 3.103906 2.502707 5.387542 6.339900 0.000000 4.552766 4.518698 2.820592 4.806838 3.089768 4.962986 3.845342 2.210081 6.085549 1.105609 6.379629 3.223571 2.756245 4.802225 6.051933 2.570534 3.111400 6.341173 6.895778 1.797193 0.000000 4.427832 5.634771 3.467732 5.587425 4.244425 6.093715 4.329065 2.184623 6.745292 1.105278 7.160354 4.230065 4.271291 6.151565 7.151975 2.533422 2.518455 6.710516 7.631394 1.788550 1.788274 0.000000 4.571476 4.508894 4.815421 2.820619 4.966345 3.076729 3.855621 6.097242 2.210244 6.388328 1.105629 6.053837 4.812459 2.748709 3.196020 6.903295 6.361249 3.111636 2.570869 5.841231 6.421372 7.447166 0.000000 3.299847 4.982178 4.380176 2.790619 5.037780 3.741740 3.228251 5.376508 2.180029 5.546793 1.103483 6.108064 4.975529 3.614404 4.186046 6.352347 5.415542 2.503319 3.104266 4.799138 5.828593 6.498414 1.796993 0.000000 4.442265 5.628932 5.592754 3.467397 6.095877 4.237156 4.335654 6.752644 2.184548 7.157720 1.105266 7.152800 6.158607 4.266974 4.214834 7.639335 6.726831 2.518748 2.533275 6.493675 7.436444 8.126461 1.788103 1.788550 0.000000 1.1856490 0.8077363 0.5488200 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 23708 LenC2= 4629 LenP2D= 15604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.07D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -857.045731678237 -857.113980037266 -0.068248359029 -857.215524355480 -0.101544318214 -857.211381270796 0.004143084684 -857.228196988446 -0.016815717649 -857.229958551763 -0.001761563317 -857.229998728652 -0.000040176889 -857.230003551087 -0.000004822434 -857.230100001027 -0.000096449940 -857.230100330173 -0.000000329146 -857.230100173317 0.000000156856 -857.230100428743 -0.000000255427 -857.230100439511 -0.000000010768 -857.230100439747 -0.000000000236 -857.230100439777 -0.000000000030 -857.230100439779 -0.000000000003 -857.230100440 16 8.544392944990e+02 -3.551632716354e+03 1.072331019246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69162590e-02 -1.26151796e+00 -9.39969512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000289180 0.013786012 0.003959728 0.000302877 -0.025425524 0.010145740 0.015651203 0.012314758 0.009282511 -0.016134964 0.013144534 0.009207538 -0.011099795 0.002227251 0.000522374 0.011110202 0.002448762 0.000473636 0.000105453 -0.028825430 -0.004675639 0.004819394 0.010021649 0.002454922 -0.004251284 0.008366007 0.002244812 -0.006226503 0.001570810 -0.007615589 0.005791285 0.001875475 -0.007423323 -0.003941642 -0.002150143 0.002746921 0.001071403 -0.003934769 -0.012899791 -0.000903311 -0.003921229 -0.012775240 0.004014635 -0.002135869 0.002776042 -0.002147288 -0.007478905 0.002525921 0.005311464 0.005453524 0.003875427 -0.006138660 0.005373626 0.003608645 0.002608613 -0.007248235 0.003013802 0.004410470 0.004909834 0.000518636 -0.001729035 -0.005548345 -0.005282666 -0.006710484 0.003011784 -0.000787852 0.001924282 -0.005634916 -0.005021589 -0.004139806 0.004723385 -0.000118118 0.006590672 0.003075953 -0.000756848 0.028825430 0.007747083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.239662415898 -857.239677771184 -0.000015355286 -857.239676757165 0.000001014019 -857.239678088394 -0.000001331229 -857.239678098241 -0.000000009847 -857.239678103335 -0.000000005094 -857.239678103517 -0.000000000181 -857.239678103542 -0.000000000026 -857.239678103537 0.000000000005 -857.239678104 9 8.539490508123e+02 -3.538253711992e+03 1.065992100755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 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 -88.013805 -18.797745 -14.038249 -14.038189 -10.001980 -9.999771 -9.999715 -9.934421 -9.934330 -9.888996 -9.888724 -7.615771 -5.640140 -5.631033 -5.626946 -0.991807 -0.893309 -0.855261 -0.707100 -0.695368 -0.673843 -0.649667 -0.595136 -0.584125 -0.556723 -0.507225 -0.487032 -0.461826 -0.457306 -0.438545 -0.417923 -0.399121 -0.390693 -0.382325 -0.378419 -0.345961 -0.343117 -0.328575 -0.327615 -0.316968 -0.308000 -0.305533 -0.291938 -0.245163 -0.204792 -0.175185 -0.163821 -0.032751 0.030947 0.071111 0.075804 0.080384 0.088046 0.089454 0.093633 0.101092 0.111814 0.112340 0.138498 0.141866 0.148582 0.149499 0.164155 0.169816 0.180342 0.188135 0.190807 0.196645 0.197060 0.199087 0.226420 0.228349 0.251309 0.255593 0.260099 0.264185 0.270131 0.274796 0.285373 0.305421 0.315430 0.333566 0.334298 0.364360 0.373972 0.374556 0.403550 0.404597 0.420449 0.421992 0.429277 0.452928 0.489795 0.496008 0.552777 0.602982 0.619466 0.641340 0.676818 0.683185 0.709462 0.774941 0.812227 0.816665 0.835235 0.853934 0.861149 0.881388 0.893465 0.947295 0.963740 0.976082 0.992611 1.044321 1.050344 1.059517 1.065639 1.082338 1.086663 1.088750 1.098809 1.106620 1.126145 1.150074 1.170818 1.278676 1.301114 1.367327 1.429753 1.487476 1.655915 5.176948 5.217633 5.249189 7.442853 22.388061 22.463095 22.502256 22.529067 22.540085 22.627112 22.632683 31.484479 31.502272 41.495773 191.684710 121.096173 29.117192 22.046404 22.046409 15.961031 15.959063 15.959088 15.958986 15.959008 15.957300 15.957299 18.391286 17.449556 17.464596 17.468587 2.290202 2.081068 1.896610 1.541407 1.558135 1.822017 1.616653 1.626940 1.851539 1.476002 1.622316 1.476658 1.418582 1.252598 1.268392 1.348191 1.012281 1.180874 1.285875 1.353511 1.328720 1.297763 1.194322 1.956626 1.217111 1.106736 1.451556 1.881342 2.281657 1.834963 1.792983 1.858917 1.911772 1.988220 1.666279 1.499198 1.554720 1.739730 1.905983 1.126231 1.698216 1.309327 1.334753 1.567253 1.265816 0.971137 1.361561 1.297448 1.122961 1.097820 1.273638 1.292552 1.339370 1.240041 1.580875 1.719331 1.118943 1.480839 1.675282 1.814387 1.450670 1.559887 1.705867 1.317557 1.556591 1.897606 2.060640 1.669876 2.405207 1.658014 1.847621 2.427960 2.061134 2.515813 2.291672 2.151213 1.813918 1.857938 2.120733 2.879221 2.446217 2.701302 2.405517 2.604105 2.567616 2.572428 2.600898 2.754787 2.401520 2.841038 2.887685 2.868972 3.029715 2.768953 2.836632 2.913369 2.890558 3.032111 2.712924 2.645850 2.571706 2.901288 2.654494 2.566447 2.580826 2.599835 2.585315 2.789531 2.687975 2.805058 2.909535 3.179148 2.720551 3.801529 3.688014 5.226860 13.855907 13.923365 13.847481 29.735200 57.391720 57.391504 57.402318 57.404927 57.406482 57.380434 57.381206 80.072794 80.073489 105.846775 495.151224 8.539490508123D+02 PT797.600S 2017-08-25T21:34:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C H H H H H H H H H H H H H H -0.031886 -0.207418 -0.098010 -0.097866 -0.307742 -0.308217 -0.138531 -0.352690 -0.354241 -0.670714 -0.671464 0.240876 0.215691 0.215924 0.241435 0.207014 0.267846 0.268568 0.208668 0.256581 0.207348 0.222549 0.208855 0.254129 0.223296 0.00000 -9.99977 -9.99971 -9.93442 -9.93433 -9.88900 -9.88872 -7.61577 -5.64014 -5.63103 -5.62695 -0.99181 -0.89331 -0.85526 -0.70710 -0.69537 -0.67384 -0.64967 -0.59514 -0.58413 -0.55672 -0.50723 -0.48703 -0.46183 -0.45731 -0.43855 -0.41792 -0.39912 -0.39069 -0.38232 -0.37842 -0.34596 -0.34312 -0.32858 -0.32762 -0.31697 -0.30800 -0.30553 -0.29194 -0.24516 -0.20479 -0.17518 -0.16382 -0.03275 0.03095 0.07111 0.07580 0.08038 0.08805 0.08945 0.09363 0.10109 0.11181 0.11234 0.13850 0.14187 0.14858 0.14950 0.16415 0.16982 0.18034 0.18814 0.19081 0.19665 0.19706 0.19909 0.22642 0.22835 0.25131 0.25559 0.26010 0.26419 0.27013 0.27480 0.28537 0.30542 0.31543 0.33357 0.33430 0.36436 0.37397 0.37456 0.40355 0.40460 0.42045 0.42199 0.42928 0.45293 0.48980 0.49601 0.55278 0.60298 0.61947 0.64134 0.67682 0.68318 0.70946 0.77494 0.81223 0.81666 0.83524 0.85393 0.86115 0.88139 0.89347 0.94730 0.96374 0.97608 0.99261 1.04432 1.05034 1.05952 1.06564 1.08234 1.08666 1.08875 1.09881 1.10662 1.12615 1.15007 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74102 1.22739 0.97723 1.00955 1.05821 0.87018 1.80868 1.78719 1.80033 0.21023 0.21391 0.21207 0.81788 0.54142 0.70208 0.95749 0.31207 0.83474 1.13243 0.85929 0.95342 0.90360 0.94269 1.20025 1.26293 0.13630 0.41705 0.42303 1.15915 0.83116 0.81816 0.67462 0.95100 0.94776 1.18819 0.09929 0.03063 0.40425 1.15915 0.83116 0.81813 0.67465 0.95088 0.94831 1.18791 0.09813 0.03179 0.40375 1.17443 0.81416 0.75276 0.61716 0.83498 0.78274 0.94832 0.10449 0.08462 0.17522 1.17443 0.81416 0.75272 0.61745 0.83694 0.78113 0.94814 0.10523 0.08377 0.17526 1.17455 0.81437 0.77456 0.43231 0.81578 0.91605 0.77260 0.12615 0.05183 0.24273 1.17434 0.81426 0.73574 0.61800 0.77316 0.93758 0.91726 0.06746 0.17448 0.11737 1.17434 0.81426 0.73567 0.61820 0.77506 0.93684 0.91633 0.06755 0.17540 0.11662 1.17425 0.81440 0.72715 0.67236 0.91958 0.91816 0.86952 0.21358 0.20893 0.13832 1.17425 0.81440 0.72716 0.67253 0.91920 0.91802 0.87004 0.21322 0.20885 0.13893 0.51586 0.24472 0.51361 0.26934 0.51360 0.26923 0.51585 0.24475 0.51548 0.28492 0.50499 0.23114 0.50489 0.23131 0.51541 0.28413 0.50700 0.24181 0.51201 0.28397 0.50881 0.27046 0.51207 0.28359 0.50710 0.24232 0.50880 0.27028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C H H H H H H H H H H H H H H -0.081682 -0.230989 -0.104209 -0.103862 -0.288880 -0.289224 -0.120936 -0.329653 -0.330260 -0.656247 -0.656595 0.239423 0.217051 0.217173 0.239399 0.199599 0.263862 0.263792 0.200468 0.251184 0.204026 0.220730 0.204335 0.250572 0.220923 0.00000 8.68039788e-03 -1.32814589e+00 -9.06225968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0221 -3.3758 -2.3034 4.0868 -61.3042 -85.1692 -76.9723 0.1335 0.0151 0.6879 13.1777 -10.6873 -2.4904 0.1335 0.0151 0.6879 0.1066 -56.5575 -2.0630 -0.0358 -22.0751 5.8337 0.0439 -20.4145 -9.9893 0.0890 -1573.9356 -1087.5314 -289.8553 -0.4655 -0.7044 0.3995 -20.4751 -0.8978 -19.7024 -412.5882 -327.9883 -218.3093 -11.0729 -0.3597 -0.1638 0 -857.2396781 4.655E-9 3.313E-5 9.7973133,-7.9457701,-1.8515432,0.0992794,0.0112568,0.5114043 C01 [X(C7H14N2O1S1)] 0.0086804 -1.3281459 -0.906226 @ -0.000021596 -0.000030473 -0.000005781 -0.000013635 -0.000068079 0.000026474 -0.000058645 -0.000009783 -0.000062397 0.000095690 -0.000064595 -0.000056442 0.000011649 0.000010461 0.000039378 -0.000000423 0.000038109 0.000052127 -0.000018479 0.000114149 0.000079946 0.000037668 0.000005317 -0.000009973 -0.000023810 0.000015828 -0.000000956 -0.000022291 0.000007092 0.000038178 0.000022165 0.000021415 0.000028158 -0.000034193 0.000005578 -0.000015111 0.000008363 -0.000015856 -0.000054426 -0.000017824 -0.000015881 -0.000055654 0.000032871 0.000007470 -0.000023449 -0.000034354 -0.000020678 0.000032025 0.000016307 0.000014053 0.000012391 -0.000008559 0.000006964 0.000019791 0.000032107 -0.000029485 0.000013554 0.000017185 0.000019816 -0.000006702 -0.000000240 -0.000013740 -0.000027160 -0.000016460 -0.000001587 -0.000001043 -0.000001164 -0.000017030 -0.000022269 -0.000017756 0.000019558 -0.000000982 0.000015424 0.000001376 0.000000322 160.15269999999998 AuxInfo=1/0/N:10,11,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,11.1/rA:25S1ONNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s3;s4;s8;s9;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000117677 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.15269999999998 0 1 AuxInfo=1/0/N:10,11,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,11.1/rA:25S1ONNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s3;s4;s8;s9;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23930.inp" -scrdir="/scratch/" chk=000117677-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 000117677 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 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000048 0.038798 0.012850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.325895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.0728774926 146 332 146 47 47 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:10,11,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,11.1/rA:25S1ONNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s3;s4;s8;s9;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.534367 0.000000 2.741068 2.414380 0.000000 2.741336 2.414001 2.365750 0.000000 4.120237 1.456388 1.476392 2.785797 0.000000 4.119807 1.456540 2.784806 1.476184 2.358019 0.000000 1.737062 2.821299 1.393064 1.393089 2.506135 2.505412 0.000000 3.094400 3.721420 1.481269 3.750133 2.515793 4.260998 2.509688 0.000000 3.096148 3.719645 3.750428 1.481131 4.261898 2.515350 2.510314 5.017714 0.000000 3.752812 4.668722 2.523072 4.571572 3.297055 5.034214 3.388873 1.543759 5.763955 0.000000 3.769707 4.662305 4.578199 2.522730 5.036717 3.287464 3.397369 5.772833 1.543745 6.156457 0.000000 4.826084 2.059051 2.114505 3.764490 1.101546 3.298999 3.350302 2.616965 5.235888 3.481725 6.108819 0.000000 4.600600 2.108385 2.144580 3.214855 1.114261 2.636246 3.043863 3.015244 4.611183 3.273638 5.061595 1.811834 0.000000 4.598110 2.108348 3.210908 2.144629 2.634862 1.114240 3.041220 4.605813 3.017764 5.054738 3.265882 3.633509 2.419231 0.000000 4.827022 2.059434 3.764869 2.114237 3.299166 1.101534 3.350683 5.237053 2.614618 6.107221 3.463652 4.101137 3.634038 1.811822 0.000000 4.059121 3.805164 2.099653 4.418605 2.611316 4.678239 3.325212 1.107600 5.769113 2.196223 6.646929 2.232879 3.225811 5.084793 5.585611 0.000000 2.575256 4.375965 2.091914 3.959662 3.387600 4.768702 2.600759 1.102700 5.019014 2.177921 5.851663 3.527506 3.995150 5.244331 5.661185 1.794042 0.000000 2.569565 4.377555 3.957322 2.091400 4.768629 3.389545 2.597519 5.015240 1.102656 5.833486 2.178095 5.659805 5.246217 3.995573 3.532635 5.807103 4.774240 0.000000 4.054729 3.803605 4.416052 2.100032 4.678610 2.616921 3.322401 5.765370 1.107678 6.638780 2.196308 5.581925 5.092795 3.239785 2.237516 6.384243 5.802887 1.793930 0.000000 3.273233 4.987742 2.790748 4.369971 3.753797 5.034377 3.215477 2.179667 5.362581 1.103458 5.546114 4.204322 3.631301 4.971352 6.103621 3.103906 2.502707 5.387542 6.339900 0.000000 4.552766 4.518698 2.820593 4.806838 3.089768 4.962986 3.845342 2.210082 6.085549 1.105609 6.379630 3.223571 2.756245 4.802225 6.051933 2.570534 3.111400 6.341174 6.895779 1.797193 0.000000 4.427832 5.634772 3.467733 5.587426 4.244425 6.093716 4.329065 2.184624 6.745292 1.105278 7.160354 4.230066 4.271292 6.151565 7.151976 2.533422 2.518456 6.710517 7.631395 1.788551 1.788275 0.000000 4.571476 4.508893 4.815421 2.820619 4.966345 3.076729 3.855621 6.097241 2.210244 6.388328 1.105629 6.053837 4.812459 2.748709 3.196020 6.903294 6.361249 3.111636 2.570868 5.841231 6.421372 7.447166 0.000000 3.299846 4.982178 4.380176 2.790619 5.037781 3.741741 3.228251 5.376508 2.180030 5.546794 1.103484 6.108065 4.975529 3.614404 4.186046 6.352346 5.415542 2.503319 3.104266 4.799138 5.828593 6.498414 1.796993 0.000000 4.442265 5.628932 5.592754 3.467397 6.095878 4.237156 4.335654 6.752644 2.184549 7.157721 1.105265 7.152800 6.158608 4.266975 4.214834 7.639335 6.726831 2.518748 2.533275 6.493675 7.436445 8.126461 1.788103 1.788550 0.000000 C7H14N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:10,11,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,11.1/rA:25S1ONNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s1s3s4;s3;s4;s8;s9;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1856490 0.8077363 0.5488200 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= 23708 LenC2= 4629 LenP2D= 15604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.07D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -857.066098259005 -857.129506226139 -0.063407967134 -857.214934457058 -0.085428230919 -857.211696322685 0.003238134373 -857.238492193049 -0.026795870364 -857.239536891936 -0.001044698887 -857.239577195806 -0.000040303870 -857.239585152091 -0.000007956285 -857.239652167432 -0.000067015341 -857.239652034147 0.000000133285 -857.239652553347 -0.000000519200 -857.239652640761 -0.000000087414 -857.239652684793 -0.000000044032 -857.239652685947 -0.000000001153 -857.239652685972 -0.000000000026 -857.239652685969 0.000000000004 -857.239652686 16 8.539492050770e+02 -3.538254210572e+03 1.065992475316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 2.41D+02 1.20D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 8.48D+01 2.04D+00. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 7.89D-01 9.22D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 2.75D-04 3.39D-03. 40 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 2.29D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 1.21D-12 9.65D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.28D-09 XBig12= 2.18D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.680 0.024 120.897 -0.005 5.796 76.133 198.725 0.212 248.279 -0.002 16.946 120.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT910.600S 2017-08-25T21:37:55.000+02:00 -88.01379 -18.79775 -14.03823 -14.03817 -10.00197 -9.99977 -9.99971 -9.93442 -9.93433 -9.88900 -9.88873 -7.61575 -5.64012 -5.63102 -5.62693 -0.99181 -0.89330 -0.85525 -0.70710 -0.69537 -0.67384 -0.64967 -0.59513 -0.58412 -0.55672 -0.50722 -0.48703 -0.46183 -0.45730 -0.43854 -0.41792 -0.39912 -0.39069 -0.38233 -0.37842 -0.34596 -0.34312 -0.32858 -0.32761 -0.31697 -0.30800 -0.30553 -0.29193 -0.24516 -0.20479 -0.17517 -0.16381 -0.03274 0.03094 0.07112 0.07580 0.08038 0.08805 0.08946 0.09364 0.10109 0.11181 0.11233 0.13850 0.14185 0.14857 0.14950 0.16414 0.16981 0.18034 0.18813 0.19080 0.19664 0.19706 0.19909 0.22641 0.22836 0.25131 0.25560 0.26011 0.26418 0.27013 0.27480 0.28535 0.30542 0.31543 0.33356 0.33429 0.36436 0.37399 0.37456 0.40355 0.40457 0.42045 0.42204 0.42926 0.45293 0.48979 0.49602 0.55279 0.60300 0.61949 0.64138 0.67682 0.68321 0.70949 0.77496 0.81225 0.81668 0.83526 0.85393 0.86115 0.88139 0.89346 0.94730 0.96375 0.97610 0.99261 1.04433 1.05036 1.05952 1.06566 1.08234 1.08667 1.08875 1.09880 1.10662 1.12614 1.15007 1.17082 1.27868 1.30110 1.36732 1.42975 1.48748 1.65590 5.17697 5.21765 5.24919 7.44287 22.38808 22.46310 22.50226 22.52907 22.54009 22.62711 22.63268 31.48449 31.50229 41.49577 191.68473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C H H H H H H H H H H H H H H -0.081756 -0.230969 -0.104157 -0.103816 -0.288955 -0.289288 -0.120778 -0.329713 -0.330313 -0.656347 -0.656691 0.239434 0.217074 0.217192 0.239407 0.199606 0.263876 0.263802 0.200474 0.251216 0.204044 0.220756 0.204352 0.250600 0.220949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C C C C C -0.081756 -0.230969 -0.104157 -0.103816 0.167554 0.167310 -0.120778 0.133770 0.133963 0.019669 0.019210 0.00000 5.14900803e-03 1.37425990e+00 8.34792041e-01 1.30679994e+02 2.43441499e-02 1.20897072e+02 -5.17895312e-03 5.79566865e+00 7.61329155e+01 -49.7210 -10.4685 -9.1164 -6.1420 0.0012 0.0021 0.0029 41.2810 49.6257 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.6802 40.9367 49.3319 66.0137 121.6617 169.9906 213.5303 220.0074 307.0859 317.4912 346.0442 364.8046 375.2444 428.9907 470.5240 530.7105 568.3304 589.1484 645.1621 769.6540 774.6575 846.7052 899.7234 962.0114 980.8182 997.2605 997.9032 1046.7517 1072.6785 1075.2481 1085.5258 1099.7329 1116.6382 1168.2248 1214.7978 1240.3098 1256.6265 1275.8766 1285.7513 1312.2358 1343.4849 1358.1809 1360.7154 1383.9247 1385.0713 1409.9625 1436.4059 1457.3294 1460.9888 1469.7876 1470.4560 1479.4186 1479.6299 1487.2567 1490.3321 2907.2210 2915.5023 2983.2399 2983.5935 2988.7890 2990.4758 3062.9000 3063.4819 3076.1143 3080.2737 3082.9319 3083.4004 3097.6981 3097.9656 2.3799 2.7958 2.4864 4.1927 5.9233 3.4124 1.0564 1.0731 5.1288 2.5070 2.5215 3.6859 3.4581 3.4206 2.7377 3.9799 5.1745 4.7442 6.8066 1.2255 1.1710 2.9978 4.1063 2.4230 2.4815 4.0226 3.6486 2.0291 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