Gaussian 09 GINC-KIMIK2029 CBGUSER 000274277 EM64L-G09RevD.01 12-Mar-2018 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 240.12809999999985 0 1 AuxInfo=1/0/N:18,15,16,12,14,13,11,8,10,9,17,6,7,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;;s6s8;s7s9;s8;s8;s1s12;s10s13;s11;s6s15;s2s3s11;s1;s12;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18391.inp" -scrdir="/scratch/" chk=000274277.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 6 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 18 18 18 13 18 17 26 17 7 7 9 16 10 9 11 12 10 14 15 17 13 19 14 20 16 21 22 23 24 25 1.3681 1.4505 1.3799 0.9979 1.2086 1.2134 1.2134 1.3899 1.3229 1.5038 1.4327 1.444 1.4121 1.4301 1.3729 1.3746 1.4857 1.3897 1.1004 1.428 1.0902 1.4386 1.0956 1.0998 1.1002 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 9 4 4 5 9 9 11 6 6 8 7 7 9 8 8 15 8 8 13 1 1 12 10 10 13 11 11 16 6 6 15 2 2 3 1 1 1 23 23 24 1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 26 16 5 10 10 11 12 12 8 10 10 9 14 14 15 17 17 13 19 19 12 14 14 13 20 20 16 21 21 15 22 22 3 11 11 23 24 25 24 25 25 118.5285 112.0558 118.5628 126.6801 116.6385 116.6389 116.3915 119.3932 124.2153 122.8922 118.6108 118.497 119.1732 118.5976 122.2292 119.9083 120.0661 120.0255 119.9262 120.5534 119.5203 113.7314 124.4251 121.8435 118.1109 121.4386 120.4505 119.3968 121.317 119.2862 122.8484 117.4025 119.7491 118.9214 110.5278 130.5508 101.2513 110.4931 110.4958 110.7711 110.7707 112.5142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 26 26 16 16 9 9 4 4 5 5 11 11 12 12 9 9 12 12 9 9 11 11 6 6 8 8 7 7 9 9 8 8 17 17 8 8 15 15 8 8 19 19 1 1 12 12 11 11 21 21 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 18 18 18 17 17 9 9 16 16 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 14 14 14 14 16 16 16 16 12 14 23 24 25 3 11 8 10 15 22 9 14 9 14 6 10 6 10 15 17 15 17 13 19 13 19 7 14 7 14 13 20 13 20 16 21 16 21 2 3 2 3 1 14 1 14 10 20 10 20 6 22 6 22 -179.9995 0.0004 -179.9891 62.6002 -62.5776 0.0013 -179.9985 -0.0004 179.9997 -0.0003 -179.9976 -91.1049 88.8953 91.105 -88.8948 0.0006 -179.9995 179.9996 -0.0006 -0.0002 179.9993 -179.9991 0.0004 -0.0027 179.9964 179.9961 -0.0047 0.0015 -179.9987 -179.9984 0.0014 -179.9992 0.0017 0.001 -179.9982 -0.0004 179.9988 -179.9999 -0.0007 -179.9817 0.0185 0.0178 -179.9819 -179.9949 0.0053 0.006 -179.9939 179.9958 -0.0051 -0.0044 179.9948 0.0007 179.998 -179.9986 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6901 LenP2D= 23194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.71D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00954 0.01015 0.01562 0.01579 0.01632 0.01697 0.01722 0.01829 0.01872 0.01951 0.01955 0.01984 0.02048 0.02059 0.02105 0.02114 0.02181 0.02294 0.06133 0.09037 0.09802 0.10642 0.13969 0.14790 0.15488 0.15949 0.16007 0.16011 0.16118 0.16806 0.20197 0.22511 0.22588 0.23468 0.24167 0.24430 0.24884 0.25060 0.25162 0.25339 0.25464 0.26691 0.30267 0.32669 0.33356 0.33535 0.33698 0.33751 0.34154 0.34388 0.34540 0.34723 0.35137 0.37524 0.39241 0.40078 0.41342 0.41916 0.42465 0.45680 0.46345 0.47982 0.48742 0.49011 0.49359 0.53922 0.56979 0.71149 0.92904 0.99251 1.06105 RFO step: Lambda=-3.67113714D-07. 1 2 0.00094471 0.00000098 0.00000099 0.00000039 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 R26 R27 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 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 2.63047 2.77849 2.65319 1.87962 2.37309 2.42423 2.44820 2.60794 2.54252 2.80571 2.75803 2.74554 2.68927 2.71336 2.63106 2.65152 2.82025 2.65371 2.06285 2.69937 2.06482 2.69472 2.06320 2.06963 2.07661 2.09053 2.09074 2.06693 1.89475 2.05424 2.17813 2.06662 2.03750 2.02432 2.08892 2.16990 2.16235 2.07552 2.04444 2.10781 2.03161 2.14377 2.07512 2.13027 2.07779 2.10481 2.09828 2.08005 2.02133 2.15348 2.10836 2.07451 2.07415 2.13450 2.09551 2.09051 2.09707 2.15346 2.02941 2.10031 2.10544 1.95351 2.22424 1.82840 1.94058 1.94098 1.91573 1.91492 1.92118 -3.12210 0.02388 3.12690 1.05871 -1.08885 -0.00051 3.13980 -0.04218 -3.13761 -0.00311 3.13416 -0.81415 2.32603 2.37167 -0.77134 0.05504 -3.13195 -3.07661 0.01958 -0.02317 3.12360 3.10796 -0.02845 0.01855 -3.13298 -3.11223 0.01943 -0.10270 3.04039 3.08195 -0.05814 -3.08366 0.05084 0.05649 -3.09219 -0.01716 3.13983 3.11942 -0.00678 -3.12846 0.01174 0.01832 -3.12466 3.12443 -0.02144 -0.00733 3.12999 3.12160 -0.01265 -0.01539 3.13355 0.03282 -3.10428 -3.12423 0.02186 -0.00008 0.00006 0.00009 -0.00004 -0.00009 -0.00011 0.00012 0.00011 -0.00003 0.00007 -0.00001 -0.00002 -0.00005 -0.00002 0.00009 -0.00003 0.00009 0.00012 0.00000 -0.00010 0.00004 0.00007 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00004 0.00003 -0.00007 -0.00006 0.00007 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00018 0.00016 -0.00002 0.00000 0.00002 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00006 -0.00009 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00003 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 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00004 -0.00003 -0.00002 -0.00003 -0.00014 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00009 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00013 0.00014 -0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00008 0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00004 0.00001 -0.00014 -0.00002 0.00001 0.00005 0.00003 0.00007 -0.00011 -0.00020 -0.00009 -0.00005 -0.00013 0.00013 -0.00017 0.00014 -0.00007 -0.00002 0.00004 -0.00103 -0.00100 -0.00120 -0.00118 -0.00015 0.00005 -0.00019 0.00002 0.00005 0.00000 0.00008 0.00004 -0.00013 -0.00006 -0.00017 -0.00010 0.00045 0.00042 0.00025 0.00023 -0.00038 -0.00033 -0.00035 -0.00031 0.00006 -0.00009 0.00010 -0.00005 0.00018 -0.00014 0.00013 -0.00019 -0.00009 0.00001 -0.00015 -0.00006 0.00033 0.00028 0.00023 0.00018 -0.00008 -0.00014 0.00008 0.00001 -0.00016 0.00025 0.00025 -0.00010 -0.00013 -0.00017 0.00005 0.00026 -0.00013 0.00032 0.00005 0.00017 -0.00004 -0.00006 0.00020 -0.00003 0.00047 0.00030 -0.00005 -0.00029 0.00014 0.00020 -0.00008 -0.00001 0.00005 0.00000 0.00001 -0.00009 -0.00004 0.00010 0.00001 0.00008 -0.00006 0.00012 -0.00007 -0.00005 -0.00020 0.00019 0.00002 -0.00010 0.00009 0.00000 -0.00002 -0.00032 0.00033 0.00005 0.00001 -0.00006 0.00022 -0.00017 -0.00005 0.00002 -0.00009 0.00007 -0.00004 0.00006 -0.00002 0.00004 0.00008 -0.00012 0.00002 0.00011 -0.00013 0.00041 -0.00006 -0.00018 -0.00003 -0.00003 -0.00009 -0.00108 -0.00086 -0.00016 -0.00034 -0.00005 -0.00010 -0.00001 -0.00028 -0.00022 0.00019 -0.00019 -0.00130 -0.00056 -0.00193 -0.00118 0.00022 0.00016 0.00024 0.00019 -0.00006 0.00003 -0.00009 0.00000 0.00018 -0.00009 0.00021 -0.00006 0.00023 -0.00056 0.00029 -0.00050 -0.00034 -0.00135 0.00042 -0.00059 -0.00002 0.00040 -0.00011 0.00031 0.00007 0.00016 0.00016 0.00025 -0.00006 -0.00027 0.00020 -0.00001 -0.00025 0.00080 -0.00003 0.00102 -0.00004 0.00035 -0.00046 -0.00007 -0.00019 0.00020 0.00027 -0.00008 -0.00016 -0.00019 0.00001 0.00026 -0.00014 0.00036 0.00002 0.00015 -0.00007 -0.00020 0.00021 -0.00005 0.00046 0.00032 -0.00005 -0.00029 0.00015 0.00021 -0.00007 -0.00001 0.00004 0.00001 0.00002 -0.00013 0.00004 0.00010 0.00002 0.00004 -0.00002 0.00009 -0.00005 -0.00005 -0.00018 0.00014 0.00005 -0.00022 0.00023 0.00000 0.00001 -0.00036 0.00035 0.00002 0.00002 -0.00004 0.00018 -0.00012 -0.00006 0.00003 -0.00018 0.00014 -0.00005 0.00007 -0.00003 0.00002 0.00011 -0.00014 0.00004 0.00007 -0.00011 0.00027 -0.00008 -0.00017 0.00002 0.00000 -0.00002 -0.00118 -0.00106 -0.00025 -0.00039 -0.00018 0.00003 -0.00018 -0.00014 -0.00029 0.00016 -0.00015 -0.00233 -0.00157 -0.00313 -0.00236 0.00006 0.00022 0.00005 0.00021 -0.00002 0.00003 -0.00001 0.00004 0.00005 -0.00015 0.00004 -0.00016 0.00068 -0.00014 0.00055 -0.00027 -0.00072 -0.00168 0.00007 -0.00089 0.00004 0.00031 -0.00001 0.00026 0.00025 0.00002 0.00029 0.00007 -0.00015 -0.00026 0.00005 -0.00007 0.00008 0.00108 0.00021 0.00120 -0.00012 0.00021 -0.00039 -0.00006 2.63028 2.77869 2.65346 1.87953 2.37293 2.42405 2.44822 2.60820 2.54237 2.80606 2.75806 2.74569 2.68920 2.71316 2.63127 2.65147 2.82071 2.65403 2.06280 2.69908 2.06497 2.69493 2.06314 2.06961 2.07665 2.09054 2.09076 2.06680 1.89479 2.05434 2.17815 2.06665 2.03748 2.02441 2.08887 2.16986 2.16217 2.07566 2.04449 2.10759 2.03183 2.14376 2.07513 2.12991 2.07814 2.10483 2.09830 2.08001 2.02151 2.15336 2.10830 2.07454 2.07398 2.13463 2.09546 2.09058 2.09704 2.15348 2.02952 2.10017 2.10548 1.95358 2.22412 1.82867 1.94049 1.94080 1.91575 1.91492 1.92116 -3.12329 0.02282 3.12665 1.05832 -1.08903 -0.00048 3.13962 -0.04232 -3.13790 -0.00294 3.13401 -0.81649 2.32446 2.36854 -0.77370 0.05511 -3.13174 -3.07656 0.01979 -0.02319 3.12362 3.10796 -0.02841 0.01860 -3.13313 -3.11219 0.01927 -0.10202 3.04026 3.08249 -0.05841 -3.08438 0.04917 0.05656 -3.09308 -0.01712 3.14014 3.11941 -0.00652 -3.12821 0.01176 0.01861 -3.12460 3.12428 -0.02170 -0.00728 3.12992 3.12168 -0.01157 -0.01518 3.13475 0.03270 -3.10407 -3.12462 0.02180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000043 0.005097 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.027473e-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 R26 R27 1 1 2 2 3 4 5 6 6 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 18 18 18 13 18 17 26 17 7 7 9 16 10 9 11 12 10 14 15 17 13 19 14 20 16 21 22 23 24 25 1.392 1.4703 1.404 0.9947 1.2558 1.2828 1.2955 1.3801 1.3454 1.4847 1.4595 1.4529 1.4231 1.4358 1.3923 1.4031 1.4924 1.4043 1.0916 1.4284 1.0927 1.426 1.0918 1.0952 1.0989 1.1063 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 13 17 9 4 4 5 9 9 11 6 6 8 7 7 9 8 8 15 8 8 13 1 1 12 10 10 13 11 11 16 6 6 15 2 2 3 1 1 1 23 23 24 1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 26 16 5 10 10 11 12 12 8 10 10 9 14 14 15 17 17 13 19 19 12 14 14 13 20 20 16 21 21 15 22 22 3 11 11 23 24 25 24 25 25 118.4266 108.5612 117.6992 124.7978 118.4084 116.7402 115.9849 119.6862 124.3262 123.8937 118.9186 117.1378 120.7687 116.4024 122.8288 118.8956 122.0553 119.0485 120.5967 120.2227 119.1782 115.8137 123.3856 120.8002 118.8607 118.8402 122.2977 120.0637 119.7773 120.1532 123.384 116.2766 120.339 120.6327 111.9278 127.4395 104.7595 111.1868 111.2098 109.7633 109.7167 110.0755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 13 13 13 26 26 16 16 9 9 4 4 5 5 11 11 12 12 9 9 12 12 9 9 11 11 6 6 8 8 7 7 9 9 8 8 17 17 8 8 15 15 8 8 19 19 1 1 12 12 11 11 21 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 18 18 18 17 17 9 9 16 16 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 14 14 14 14 16 16 16 12 14 23 24 25 3 11 8 10 15 22 9 14 9 14 6 10 6 10 15 17 15 17 13 19 13 19 7 14 7 14 13 20 13 20 16 21 16 21 2 3 2 3 1 14 1 14 10 20 10 20 6 22 6 -178.8834 1.3683 179.1584 60.6596 -62.3864 -0.0291 179.8975 -2.4168 -179.772 -0.178 179.5741 -46.6476 133.2716 135.8866 -44.1943 3.1538 -179.4476 -176.2768 1.1218 -1.3277 178.9688 178.0733 -1.6302 1.0626 -179.5067 -178.3176 1.1131 -5.8844 174.2018 176.5825 -3.3313 -176.6809 2.9132 3.2364 -177.1695 -0.9831 179.899 178.7294 -0.3885 -179.2476 0.6729 1.0494 -179.0301 179.0165 -1.2282 -0.4201 179.3352 178.8547 -0.7246 -0.8815 179.5392 1.8802 -177.8623 -179.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12809999999985 AuxInfo=1/0/N:18,15,16,12,14,13,11,8,10,9,17,6,7,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;;s6s8;s7s9;s8;s8;s1s12;s10s13;s11;s6s15;s2s3s11;s1;s12;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.486351 0.000000 4.612299 2.231158 0.000000 5.532169 7.872867 7.439231 0.000000 5.532209 7.872978 7.439129 2.168863 0.000000 5.562746 4.958052 5.195118 3.342492 3.342515 0.000000 4.946969 7.321991 6.826997 1.213440 1.213436 2.830178 0.000000 3.622979 3.703275 3.013185 4.494113 4.494100 2.479332 3.836584 0.000000 4.173007 4.795919 4.431147 3.212865 3.212868 1.389858 2.530422 1.432703 0.000000 3.685861 6.103832 5.385042 2.317324 2.317326 2.424971 1.503759 2.460274 1.430100 0.000000 4.833482 2.355693 2.450082 5.567204 5.567199 2.832171 4.974669 1.444012 2.444794 3.755623 0.000000 2.309344 4.344598 2.871578 4.975644 4.975623 3.747619 4.311944 1.412060 2.456093 2.808187 2.524322 0.000000 1.368088 5.728962 4.194357 4.430690 4.430699 4.197752 3.781994 2.425483 2.808853 2.402367 3.776689 1.389659 0.000000 2.473766 6.512444 5.321796 3.145774 3.145773 3.697057 2.474380 2.847521 2.454435 1.372908 4.289113 2.462539 1.427951 0.000000 6.042612 2.659362 3.633571 5.611682 5.611692 2.425721 5.100153 2.440074 2.767752 4.197847 1.374559 3.756587 4.863641 5.067221 0.000000 6.314867 4.097602 4.870284 4.599724 4.599744 1.322886 4.152603 2.800704 2.332360 3.629380 2.429037 4.210071 4.997533 4.784846 1.438592 0.000000 5.106858 1.379912 1.208628 6.923990 6.923982 4.317691 6.330681 2.538140 3.818691 4.997271 1.485705 2.984696 4.373765 5.244223 2.478002 3.798117 0.000000 1.450534 7.917826 6.061843 5.682039 5.682102 6.447500 5.187805 4.845240 5.094107 4.239929 6.156455 3.653769 2.423066 2.869742 7.285014 7.371384 6.538012 0.000000 2.499886 4.028894 2.128472 6.053783 6.053736 4.658352 5.411903 2.187334 3.460529 3.908206 2.794292 1.100367 2.156123 3.452792 4.156545 4.903181 2.662005 3.949873 0.000000 2.760321 7.592942 6.314774 3.221215 3.221192 4.577134 2.689758 3.937533 3.448463 2.152833 5.379287 3.443764 2.192123 1.090178 6.130102 5.749852 6.309089 2.564795 4.341457 0.000000 6.981906 2.298601 3.917586 6.622507 6.622526 3.394025 6.149856 3.447148 3.862018 5.291911 2.157588 4.673648 5.866511 6.149506 1.095576 2.193579 2.710179 8.275460 4.902454 7.218023 0.000000 7.392999 4.725699 5.813124 5.076734 5.076781 2.073378 4.741306 3.900521 3.323456 4.497552 3.421043 5.309482 6.061846 5.741059 2.202127 1.099829 4.677784 8.409199 5.991890 6.648442 2.520256 0.000000 1.984218 8.352455 6.335285 6.764480 6.764617 7.406664 6.282433 5.601555 6.030269 5.283808 6.811409 4.289664 3.252495 3.925390 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177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81935 -18.81787 -18.80800 -18.80800 -18.78405 -14.22939 -14.02445 -10.05648 -9.99551 -9.98026 -9.97252 -9.96837 -9.95833 -9.95807 -9.95438 -9.94778 -9.94085 -9.91975 -1.18283 -1.05336 -1.01473 -1.01028 -0.96376 -0.90022 -0.81924 -0.78544 -0.74193 -0.72083 -0.67843 -0.65223 -0.63924 -0.60712 -0.57917 -0.54134 -0.52830 -0.50755 -0.50222 -0.49281 -0.47570 -0.46007 -0.45430 -0.44514 -0.43966 -0.43255 -0.42841 -0.41665 -0.41187 -0.39644 -0.39330 -0.37647 -0.35772 -0.35542 -0.34794 -0.31442 -0.31124 -0.29896 -0.29271 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85936 0.94568 0.89090 1.08736 1.06180 1.30072 0.24076 0.25174 0.46767 1.13229 0.85946 0.94728 0.88327 0.99306 1.20850 1.26724 0.21350 0.42384 0.51766 1.13244 0.85922 0.97104 0.84820 1.31490 1.07810 1.02166 0.44430 0.18498 0.36772 1.13263 0.85886 0.98903 0.89436 1.14542 1.16722 1.02653 0.34866 0.36355 0.21558 1.13263 0.85886 0.98903 0.89436 1.17512 1.15425 1.00981 0.36652 0.35522 0.20604 1.15973 0.83030 0.88886 0.74305 1.08396 1.03344 0.81307 0.06887 0.08015 0.26634 1.15950 0.83057 0.89799 0.58085 1.00604 1.00748 0.96491 0.24395 0.23609 0.06078 1.17430 0.81371 0.75344 0.44305 0.91375 0.93542 0.77645 -0.16913 -0.21597 0.21655 1.17428 0.81379 0.75646 0.43205 0.91583 0.87423 0.81958 0.08364 0.14579 0.22703 1.17435 0.81371 0.76505 0.36044 0.86913 0.87429 0.83722 -0.13783 -0.12590 0.18784 1.17429 0.81386 0.75480 0.42328 0.90512 0.92627 0.79985 -0.09727 -0.08349 0.23049 1.17426 0.81392 0.74298 0.62830 0.93079 0.94229 0.78218 0.14721 0.18054 0.21650 1.17442 0.81390 0.77777 0.29469 0.96519 0.78442 0.80307 -0.14198 -0.03771 0.19880 1.17424 0.81401 0.74402 0.58469 0.94817 0.91051 0.80688 0.20088 0.06447 0.26192 1.17438 0.81393 0.75534 0.58398 0.96605 0.92643 0.72257 0.14800 -0.04516 0.20777 1.17439 0.81412 0.76879 0.51448 0.87592 0.96644 0.75326 0.13999 0.16584 0.21508 1.17454 0.81378 0.80594 0.19447 0.84894 0.89229 0.74314 0.10497 0.11879 0.15996 1.17432 0.81427 0.75194 0.68895 0.72450 0.95282 0.97555 0.06659 0.21382 0.17814 0.49711 0.17827 0.51203 0.21355 0.50688 0.21219 0.51338 0.23581 0.51185 0.23372 0.51623 0.25304 0.51623 0.25304 0.46710 0.14261 2.1957 -3.5088 0.0374 4.1393 -85.9684 -103.8320 -106.6752 24.3604 1.9934 1.3093 12.8568 -5.0068 -7.8500 24.3604 1.9934 1.3093 101.0512 0.3071 -16.0003 -3.0045 -65.1638 -2.3795 14.7351 -3.5531 -5.9125 -2.7054 -2868.2993 -2102.8981 -201.9845 73.2115 -47.5574 244.1477 -7.4450 -99.0380 -27.3787 -907.0579 -642.1895 -425.6221 -7.5184 -22.6660 9.8417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12809999999985 AuxInfo=1/0/N:18,15,16,12,14,13,11,8,10,9,17,6,7,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;;s6s8;s7s9;s8;s8;s1s12;s10s13;s11;s6s15;s2s3s11;s1;s12;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.641160 0.000000 4.697918 2.311922 0.000000 5.900348 7.609607 7.350961 0.000000 5.188381 8.391261 7.706238 2.284957 0.000000 5.628871 5.020096 5.248302 2.859794 3.937030 0.000000 4.927833 7.396979 6.855297 1.282850 1.295533 2.866376 0.000000 3.690420 3.767207 3.036012 4.363650 4.774160 2.506214 3.848158 0.000000 4.251497 4.861128 4.478912 2.981696 3.572474 1.380060 2.539136 1.459489 0.000000 3.726692 6.170502 5.418206 2.379577 2.369329 2.425418 1.484715 2.470529 1.435848 0.000000 4.911769 2.400733 2.466367 5.311545 6.001307 2.870920 5.007866 1.452880 2.469628 3.774082 0.000000 2.368964 4.432549 2.898895 5.040622 5.017406 3.778221 4.302275 1.423101 2.492507 2.819629 2.543211 0.000000 1.391984 5.831321 4.232726 4.693995 4.232169 4.238329 3.764818 2.455930 2.861384 2.428759 3.813779 1.404280 0.000000 2.483215 6.592320 5.349887 3.481968 2.836097 3.715940 2.445668 2.860178 2.483489 1.392296 4.310858 2.463071 1.428444 0.000000 6.133029 2.699176 3.683915 5.187794 6.188339 2.440294 5.135315 2.459626 2.771758 4.207556 1.403126 3.792209 4.912327 5.091913 0.000000 6.392443 4.124132 4.908203 4.098845 5.266935 1.345441 4.211005 2.819879 2.332587 3.644427 2.450895 4.239248 5.043312 4.813550 1.425985 0.000000 5.237452 1.404010 1.255784 6.737211 7.324074 4.362110 6.379913 2.576771 3.867727 5.044858 1.492414 3.048965 4.452547 5.301953 2.495915 3.810849 0.000000 1.470312 8.083813 6.167957 6.174108 5.095530 6.496832 5.140042 4.913756 5.162061 4.271189 6.238510 3.721142 2.459264 2.879830 7.370528 7.438940 6.680345 0.000000 2.560254 4.122441 2.157209 6.108964 6.081914 4.682024 5.392737 2.186493 3.486300 3.910909 2.803705 1.091612 2.158311 3.445320 4.190387 4.924113 2.729937 4.028064 0.000000 2.788503 7.680802 6.362244 3.694309 2.562562 4.567050 2.606990 3.952478 3.457835 2.144770 5.402331 3.463554 2.214108 1.092655 6.144686 5.757948 6.378796 2.588087 4.360839 0.000000 7.062963 2.299243 3.949418 6.163095 7.241504 3.412342 6.188651 3.454783 3.862691 5.298533 2.163885 4.696629 5.904577 6.167464 1.091801 2.188506 2.693765 8.354758 4.924031 7.227618 0.000000 7.460770 4.746960 5.853071 4.485828 5.807553 2.077101 4.797383 3.914709 3.311644 4.501093 3.443231 5.332969 6.098739 5.759456 2.193310 1.095200 4.687268 8.462616 6.009747 6.640840 2.527698 0.000000 2.047592 8.601848 6.525845 7.261338 6.172759 7.493197 6.238386 5.723873 6.136294 5.333990 6.957574 4.415753 3.324331 3.949055 8.173986 8.364442 7.205492 1.098894 4.480575 3.681913 9.109420 9.411768 0.000000 2.135727 8.439214 6.640331 6.064159 4.621010 6.462484 4.910699 5.133824 5.201797 4.199838 6.492409 4.084200 2.782070 2.867880 7.531133 7.474474 7.054004 1.106260 4.518583 2.387606 8.540937 8.451142 1.803746 0.000000 2.136098 8.479476 6.664723 5.783407 4.875949 6.515870 4.880487 5.163612 5.229198 4.202201 6.533290 4.103286 2.794471 2.873824 7.585011 7.537918 7.089179 1.106372 4.534174 2.386254 8.598142 8.527709 1.803321 1.813319 0.000000 7.006597 0.994650 2.364495 8.516116 9.227775 5.979488 8.259031 4.519001 5.723618 6.973176 3.256630 4.959161 6.359913 7.262427 3.691065 5.116710 1.962048 8.472923 4.446611 8.336220 3.257574 5.734222 8.881304 8.884050 8.920164 0.000000 0.5531187 0.3311533 0.2112481 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6878 LenP2D= 23105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.72D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -907.992874264133 -907.973405112459 0.019469151674 -905.695497453467 2.277907658992 -908.118299275347 -2.422801821880 -908.324667372305 -0.206368096959 -908.358457129775 -0.033789757470 -908.375781648911 -0.017324519135 -908.377253128772 -0.001471479862 -908.377402295833 -0.000149167061 -908.377483354242 -0.000081058409 -908.377530872609 -0.000047518367 -908.377607094173 -0.000076221564 -908.377669707986 -0.000062613813 -908.377675452480 -0.000005744494 -908.377613155059 0.000062297420 -908.377613110999 0.000000044060 -908.377613362422 -0.000000251423 -908.377613398546 -0.000000036124 -908.377613414687 -0.000000016141 -908.377613417730 -0.000000003043 -908.377613417770 -0.000000000040 -908.377613417815 -0.000000000045 -908.377613417802 0.000000000013 -908.377613418 23 9.054737415407e+02 -4.664730162174e+03 1.581329898811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.63836301e-01 -1.38045892e+00 1.47174882e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001658441 -0.008750648 -0.000128172 0.024883467 0.017524255 0.001940795 -0.014470722 -0.072131258 -0.002762585 -0.035821448 0.028705836 0.088263845 -0.025344108 0.033381559 -0.090233088 -0.023374076 -0.004210359 -0.001478177 0.059120559 -0.057503745 0.001968920 0.003280500 -0.004418854 0.000049991 -0.005347816 0.016618460 0.000148892 0.010197529 0.009269874 0.000838451 -0.003912265 -0.020010501 -0.000750281 0.012629743 -0.002964860 0.000646107 0.002413955 0.005355843 0.000348843 -0.005034173 -0.012955216 -0.000609394 0.003059871 0.026279768 0.000837520 0.019379838 0.003039657 0.001173420 0.009933462 0.053251959 0.001982366 0.007517973 -0.013714102 0.000091141 -0.005376393 0.004137387 -0.000195164 -0.002681310 0.001283326 -0.000123965 -0.002411314 -0.002418291 -0.000214619 -0.001257312 -0.002486589 -0.000143446 -0.008456591 -0.000657591 -0.000518387 -0.006615525 0.001640194 -0.005206089 -0.007195329 0.001397206 0.004464178 -0.006776955 0.000336688 -0.000391101 0.090233088 0.022516822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -908.400161773441 -908.400595341629 -0.000433568187 -908.400515762218 0.000079579410 -908.400601624789 -0.000085862571 -908.400602378050 -0.000000753261 -908.400604113958 -0.000001735908 -908.400560571718 0.000043542240 -908.400560741603 -0.000000169885 -908.400560640313 0.000000101290 -908.400560769555 -0.000000129242 -908.400560775058 -0.000000005502 -908.400560776030 -0.000000000972 -908.400560776189 -0.000000000159 -908.400560776194 -0.000000000005 -908.400560776194 0.000000000000 -908.400560776 15 9.044582718253e+02 -4.635433375717e+03 1.567406524013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830166 -18.822578 -18.804816 -18.801338 -18.789144 -14.212791 -14.029052 -10.063386 -10.003535 -9.988864 -9.981181 -9.972579 -9.967547 -9.964885 -9.962404 -9.953296 -9.946554 -9.931706 -1.111903 -1.038376 -1.000289 -0.956817 -0.956358 -0.900082 -0.817906 -0.784840 -0.741873 -0.721646 -0.675764 -0.656578 -0.640574 -0.608164 -0.581042 -0.541945 -0.520504 -0.505271 -0.502622 -0.477490 -0.462615 -0.462268 -0.448544 -0.437985 -0.432762 -0.431728 -0.424933 -0.418042 -0.413823 -0.396349 -0.393371 -0.380869 -0.363950 -0.354883 -0.349210 -0.312991 -0.311010 -0.300821 -0.292545 -0.271263 -0.263469 -0.257969 -0.254750 -0.238766 -0.224217 -0.220097 -0.142645 -0.126590 -0.076429 -0.068739 -0.022005 0.019117 0.021957 0.023608 0.050531 0.071239 0.094928 0.103498 0.113244 0.119316 0.126076 0.138067 0.138534 0.148221 0.149359 0.157136 0.166368 0.180486 0.201153 0.203018 0.209545 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29.116534 29.116961 29.116816 22.047081 22.045265 15.956594 15.955880 15.952697 15.952934 15.958114 15.953853 15.953373 15.954669 15.952477 15.953226 15.952181 2.500459 2.502425 2.541020 2.849816 2.824181 1.825880 1.688847 1.711431 1.831547 1.740240 1.719914 1.879617 1.803621 1.582939 1.816045 2.024471 1.648989 1.871616 1.471347 1.978956 1.676856 1.832017 2.100494 1.250285 2.099593 1.850608 1.414226 1.586863 1.600089 1.399758 1.292820 1.561666 1.991565 1.248748 1.816873 1.972768 1.645645 1.905677 2.001052 2.384473 1.677498 2.374759 2.275788 2.340149 1.933002 2.011595 2.066218 2.371844 1.648542 1.925405 2.016185 2.018473 1.674170 1.941966 2.795853 1.239822 1.751085 2.128603 2.130158 2.089957 1.650371 1.489438 1.934914 1.893275 1.385853 1.941638 1.815935 1.487872 1.840289 2.263396 1.204761 1.671041 2.779552 1.238038 1.210559 2.238125 1.733386 1.675360 1.376471 1.761090 1.348526 2.077354 1.787616 1.958488 1.927695 1.522884 2.098859 2.377365 1.811912 1.487506 1.657364 1.577346 2.547177 1.573004 2.307105 1.962962 1.946878 1.663052 2.039733 2.405419 2.186052 1.885806 2.324552 2.832502 1.825584 2.359234 2.239911 2.564406 2.475130 2.478152 2.680898 3.250571 2.545829 2.496423 2.518946 2.563484 2.098476 2.161170 2.550343 2.238254 2.339154 2.445641 2.480998 2.564027 2.505759 2.540324 2.496081 2.525449 2.429403 2.614410 2.634392 2.719588 2.617984 2.799778 2.691412 2.801206 2.734278 2.750071 2.814298 2.810798 2.525317 2.719331 2.867825 2.798678 2.984509 3.001642 3.004440 2.830625 3.147298 2.873763 2.892804 3.565634 3.304403 3.180790 3.751349 4.957815 4.812438 5.309655 5.150959 5.389247 57.413045 57.407788 57.403580 57.390533 57.406965 57.401079 57.409338 57.399154 57.396578 57.397638 57.381859 80.066820 80.069016 105.852901 105.850760 105.841292 105.840369 105.840116 9.044582718253D+02 PT5302.600S 2018-03-12T12:38:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C H H H H H H H H -0.238282 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83017 -18.82258 -18.80482 -18.80134 -18.78914 -14.21279 -14.02905 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85934 0.94693 0.90147 1.07480 1.05676 1.29705 0.24532 0.26439 0.46895 1.13235 0.85939 0.95210 0.89364 0.99071 1.18878 1.26800 0.22352 0.41390 0.51592 1.13254 0.85914 0.97495 0.86913 1.30858 1.04719 1.01827 0.45652 0.20332 0.38119 1.13280 0.85876 0.99733 0.92729 1.28558 1.00609 0.98282 0.41491 0.27310 0.27652 1.13278 0.85881 0.99208 0.93066 1.02470 1.24450 1.01144 0.28701 0.42332 0.29847 1.15979 0.83022 0.89385 0.75787 1.07331 1.03184 0.80627 0.06549 0.07362 0.26472 1.15966 0.83051 0.89240 0.65474 0.97946 0.97908 0.95086 0.18870 0.19748 0.15932 1.17434 0.81375 0.75147 0.47653 0.90571 0.92409 0.77362 -0.17989 -0.21825 0.21846 1.17431 0.81378 0.75747 0.43369 0.91271 0.87638 0.80705 0.08435 0.14058 0.22476 1.17437 0.81376 0.76281 0.39514 0.86240 0.87106 0.83887 -0.15411 -0.15534 0.19331 1.17433 0.81390 0.75316 0.45068 0.89714 0.91795 0.79308 -0.11676 -0.08015 0.23376 1.17429 0.81393 0.74630 0.62637 0.92981 0.94146 0.76777 0.14912 0.17493 0.21355 1.17445 0.81392 0.77533 0.32158 0.95600 0.77837 0.80021 -0.15981 -0.02440 0.20165 1.17429 0.81396 0.74762 0.60113 0.95684 0.90564 0.78023 0.17711 0.11755 0.24559 1.17440 0.81395 0.75688 0.57723 0.96766 0.91900 0.72103 0.14562 -0.03747 0.21218 1.17440 0.81413 0.76985 0.51141 0.86945 0.96986 0.74942 0.13326 0.16407 0.21697 1.17463 0.81381 0.80371 0.24750 0.83641 0.87422 0.72987 0.10636 0.10600 0.17168 1.17435 0.81430 0.74946 0.69509 0.70997 0.95880 0.96686 0.06615 0.21853 0.18258 0.50033 0.17143 0.50736 0.20174 0.50843 0.21037 0.51454 0.22943 0.51168 0.23209 0.51099 0.25621 0.51125 0.25932 0.47009 0.13743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C H H H H H H H H -0.247351 -0.438307 -0.250827 -0.155192 -0.203774 0.043023 0.007786 0.360167 -0.225087 0.397735 0.162909 -0.537529 0.362709 -0.519969 -0.250475 -0.372828 0.135801 -0.536096 0.328235 0.290897 0.281203 0.256028 0.256232 0.232794 0.229437 0.392478 0.00000 1.11300333e+00 -1.38939180e+00 -2.45068245e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8290 -3.5315 -0.0623 4.5253 -90.0924 -104.7793 -105.0050 25.5450 0.6316 -0.1240 9.8665 -4.8204 -5.0461 25.5450 0.6316 -0.1240 120.4190 -0.5547 -22.9729 -6.4976 -68.1693 7.1645 7.6345 0.9166 -17.9528 -2.2540 -3112.6453 -2143.6522 -178.0721 79.0324 -108.7252 245.8583 -50.6038 -117.4149 -59.2284 -918.5485 -644.1945 -421.0380 -12.4399 -9.9629 -10.5486 0 -908.4005608 4.997E-9 7.085E-5 7.3354786,-3.5838526,-3.751626,18.9921174,0.4695462,-0.0922004 C01 [X(C11H8N2O5)] 1.1130033 -1.3893918 -0.0245068 @ 0.000064446 0.000107019 -0.000000152 0.000113637 0.000015631 0.000015791 -0.000049402 0.000089586 0.000007313 -0.000014964 -0.000054502 -0.000095709 -0.000078294 0.000019715 -0.000095234 0.000113293 0.000097295 -0.000012539 0.000050720 0.000095945 0.000196057 -0.000008697 -0.000040987 -0.000004756 -0.000127746 -0.000087082 -0.000019344 0.000077839 0.000004134 0.000039745 -0.000011929 0.000161460 0.000004914 0.000152986 0.000052961 0.000044077 -0.000177326 -0.000038118 -0.000014946 0.000111175 -0.000167203 -0.000070240 0.000043148 -0.000043211 0.000014789 -0.000107064 0.000031311 0.000000730 -0.000012949 -0.000236644 -0.000042535 -0.000049486 -0.000024740 0.000004332 0.000006680 0.000009207 -0.000002744 -0.000049421 -0.000002274 0.000040192 -0.000014185 -0.000006707 -0.000020970 0.000010784 -0.000006939 -0.000010736 -0.000019736 -0.000012634 0.000005118 -0.000001135 0.000004759 0.000008317 0.000005720 0.000009774 0.000013393 -0.000028096 0.000022245 -0.000004862 240.12809999999985 AuxInfo=1/0/N:18,15,16,12,14,13,11,8,10,9,17,6,7,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;;s6s8;s7s9;s8;s8;s1s12;s10s13;s11;s6s15;s2s3s11;s1;s12;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000274277 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.12809999999985 0 1 AuxInfo=1/0/N:18,15,16,12,14,13,11,8,10,9,17,6,7,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;;s6s8;s7s9;s8;s8;s1s12;s10s13;s11;s6s15;s2s3s11;s1;s12;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19531.inp" -scrdir="/scratch/" chk=000274277-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 000274277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000075 0.027705 0.009029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.186628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.1679777907 196 464 196 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12809999999985 AuxInfo=1/0/N:18,15,16,12,14,13,11,8,10,9,17,6,7,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;;s6s8;s7s9;s8;s8;s1s12;s10s13;s11;s6s15;s2s3s11;s1;s12;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.641159 0.000000 4.697918 2.311922 0.000000 5.900348 7.609607 7.350961 0.000000 5.188381 8.391261 7.706238 2.284957 0.000000 5.628871 5.020095 5.248302 2.859794 3.937031 0.000000 4.927834 7.396979 6.855298 1.282849 1.295533 2.866376 0.000000 3.690420 3.767206 3.036012 4.363650 4.774160 2.506214 3.848159 0.000000 4.251497 4.861128 4.478912 2.981696 3.572474 1.380060 2.539136 1.459489 0.000000 3.726692 6.170501 5.418206 2.379577 2.369330 2.425418 1.484716 2.470529 1.435848 0.000000 4.911770 2.400732 2.466367 5.311546 6.001308 2.870921 5.007867 1.452880 2.469629 3.774083 0.000000 2.368964 4.432549 2.898895 5.040622 5.017406 3.778221 4.302276 1.423100 2.492507 2.819628 2.543211 0.000000 1.391984 5.831322 4.232726 4.693995 4.232169 4.238330 3.764819 2.455931 2.861384 2.428759 3.813780 1.404281 0.000000 2.483215 6.592319 5.349887 3.481968 2.836097 3.715940 2.445668 2.860178 2.483489 1.392295 4.310858 2.463071 1.428444 0.000000 6.133029 2.699176 3.683915 5.187794 6.188339 2.440294 5.135315 2.459626 2.771758 4.207556 1.403126 3.792208 4.912327 5.091912 0.000000 6.392444 4.124131 4.908204 4.098845 5.266935 1.345441 4.211006 2.819880 2.332587 3.644427 2.450895 4.239248 5.043314 4.813550 1.425985 0.000000 5.237452 1.404010 1.255784 6.737211 7.324074 4.362110 6.379913 2.576771 3.867727 5.044857 1.492413 3.048965 4.452547 5.301952 2.495915 3.810849 0.000000 1.470312 8.083813 6.167957 6.174108 5.095531 6.496833 5.140042 4.913756 5.162061 4.271189 6.238510 3.721142 2.459264 2.879831 7.370528 7.438941 6.680344 0.000000 2.560254 4.122441 2.157209 6.108964 6.081914 4.682025 5.392738 2.186493 3.486300 3.910909 2.803706 1.091612 2.158311 3.445319 4.190387 4.924114 2.729937 4.028064 0.000000 2.788503 7.680801 6.362244 3.694309 2.562563 4.567051 2.606991 3.952478 3.457835 2.144770 5.402331 3.463554 2.214107 1.092655 6.144685 5.757948 6.378795 2.588087 4.360838 0.000000 7.062964 2.299244 3.949418 6.163095 7.241504 3.412342 6.188651 3.454784 3.862691 5.298533 2.163886 4.696629 5.904578 6.167463 1.091801 2.188506 2.693766 8.354758 4.924032 7.227617 0.000000 7.460771 4.746960 5.853072 4.485828 5.807554 2.077101 4.797383 3.914710 3.311644 4.501093 3.443231 5.332969 6.098740 5.759456 2.193311 1.095200 4.687268 8.462617 6.009748 6.640840 2.527697 0.000000 2.047593 8.601848 6.525845 7.261339 6.172759 7.493198 6.238386 5.723873 6.136294 5.333990 6.957574 4.415754 3.324331 3.949056 8.173986 8.364443 7.205492 1.098894 4.480575 3.681913 9.109421 9.411769 0.000000 2.135727 8.439214 6.640331 6.064158 4.621009 6.462484 4.910699 5.133824 5.201796 4.199837 6.492409 4.084200 2.782070 2.867880 7.531133 7.474474 7.054003 1.106260 4.518583 2.387606 8.540938 8.451142 1.803746 0.000000 2.136098 8.479476 6.664723 5.783408 4.875950 6.515870 4.880488 5.163612 5.229198 4.202201 6.533290 4.103286 2.794471 2.873825 7.585011 7.537919 7.089179 1.106373 4.534174 2.386254 8.598142 8.527710 1.803321 1.813319 0.000000 7.006597 0.994651 2.364496 8.516116 9.227775 5.979488 8.259032 4.519001 5.723619 6.973177 3.256630 4.959162 6.359914 7.262427 3.691066 5.116710 1.962049 8.472924 4.446612 8.336220 3.257575 5.734223 8.881305 8.884051 8.920164 0.000000 C11H8N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12809999999985 AuxInfo=1/0/N:18,15,16,12,14,13,11,8,10,9,17,6,7,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;;s6s8;s7s9;s8;s8;s1s12;s10s13;s11;s6s15;s2s3s11;s1;s12;s14;s15;s16;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5531187 0.3311533 0.2112481 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= 7750 NPrTT= 40872 LenC2= 6878 LenP2D= 23105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.72D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -907.994912528412 -907.981691704182 0.013220824229 -905.562006186081 2.419685518101 -908.068497469850 -2.506491283769 -908.138632869286 -0.070135399435 -908.252733291047 -0.114100421761 -908.296657808027 -0.043924516980 -908.386788542853 -0.090130734826 -908.398224253181 -0.011435710328 -908.400330128604 -0.002105875423 -908.400458006467 -0.000127877863 -908.400514240870 -0.000056234403 -908.400541327442 -0.000027086571 -908.400601472544 -0.000060145102 -908.400617300049 -0.000015827505 -908.400621801997 -0.000004501948 -908.400560624043 0.000061177954 -908.400559582065 0.000001041978 -908.400560781611 -0.000001199546 -908.400560775041 0.000000006571 -908.400560879090 -0.000000104049 -908.400560885529 -0.000000006439 -908.400560885773 -0.000000000244 -908.400560885818 -0.000000000045 -908.400560885837 -0.000000000019 -908.400560886 25 9.044582136919e+02 -4.635433133647e+03 1.567406381279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200984. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 8.73D+02 1.86D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 3.65D+02 3.97D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 1.83D+00 1.48D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 2.09D-03 3.58D-03. 70 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 7.76D-07 9.62D-05. 21 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 8.20D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 2.85D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 406 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.005 19.987 198.718 -3.530 -1.233 71.342 495.126 63.311 487.294 -30.800 -23.722 145.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1554.900S 2018-03-12T12:44:51.000+01:00 -18.83017 -18.82258 -18.80482 -18.80134 -18.78914 -14.21279 -14.02905 -10.06339 -10.00354 -9.98887 -9.98118 -9.97258 -9.96754 -9.96489 -9.96240 -9.95330 -9.94655 -9.93171 -1.11190 -1.03838 -1.00029 -0.95682 -0.95636 -0.90008 -0.81790 -0.78484 -0.74187 -0.72165 -0.67576 -0.65658 -0.64057 -0.60816 -0.58104 -0.54195 -0.52050 -0.50527 -0.50262 -0.47749 -0.46262 -0.46227 -0.44855 -0.43798 -0.43276 -0.43173 -0.42493 -0.41804 -0.41382 -0.39635 -0.39337 -0.38087 -0.36395 -0.35488 -0.34921 -0.31299 -0.31101 -0.30082 -0.29255 -0.27126 -0.26347 -0.25797 -0.25475 -0.23877 -0.22422 -0.22010 -0.14265 -0.12659 -0.07643 -0.06874 -0.02200 0.01912 0.02196 0.02361 0.05053 0.07125 0.09493 0.10350 0.11324 0.11932 0.12607 0.13806 0.13853 0.14822 0.14935 0.15713 0.16636 0.18048 0.20115 0.20300 0.20953 0.21368 0.22609 0.23060 0.23624 0.25092 0.25731 0.26335 0.26661 0.27182 0.27870 0.29159 0.29619 0.30557 0.31510 0.32079 0.33174 0.34086 0.34528 0.35237 0.36636 0.36755 0.36959 0.38644 0.39430 0.39675 0.40852 0.41515 0.42878 0.44348 0.44774 0.45883 0.47604 0.49329 0.50110 0.51268 0.53019 0.55075 0.56221 0.56919 0.58114 0.58988 0.59993 0.60773 0.62073 0.63587 0.65029 0.65407 0.66693 0.68439 0.71077 0.73000 0.74689 0.76004 0.76917 0.77203 0.78981 0.79699 0.80645 0.82303 0.83730 0.84869 0.86394 0.87587 0.91551 0.93614 0.96570 0.97930 0.98773 1.02074 1.03324 1.05433 1.06301 1.07064 1.09137 1.13074 1.14399 1.16349 1.19894 1.22396 1.29383 1.33600 1.38753 1.41283 1.47216 1.57153 1.59128 1.71010 1.72622 1.77370 22.21530 22.45260 22.47430 22.49079 22.53540 22.55360 22.63196 22.65192 22.70016 22.71477 22.75933 31.32748 31.52065 41.44256 41.45466 41.52228 41.53129 41.54032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C H H H H H H H H -0.247367 -0.438312 -0.250828 -0.155192 -0.203788 0.043038 0.007793 0.359959 -0.225036 0.397740 0.162930 -0.537438 0.362889 -0.520016 -0.250570 -0.372786 0.135803 -0.536161 0.328217 0.290909 0.281234 0.256005 0.256234 0.232809 0.229456 0.392480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N C C C C C C C C C C C -0.247367 -0.045832 -0.250828 -0.155192 -0.203788 0.043038 0.007793 0.359959 -0.225036 0.397740 0.162930 -0.209221 0.362889 -0.229107 0.030663 -0.116780 0.135803 0.182337 0.00000 -1.06751803e+00 1.42468985e+00 -2.29817502e-02 2.31005163e+02 1.99872974e+01 1.98718295e+02 -3.52965793e+00 -1.23303776e+00 7.13417338e+01 -0.0007 -0.0005 0.0003 3.9975 6.5569 8.9466 42.2974 44.4194 58.8659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2923 44.4187 58.8602 82.0208 133.3758 144.1634 147.7059 170.5770 194.1894 227.8056 231.9550 303.1684 309.6505 321.4330 364.6838 378.2608 424.0114 452.8579 485.5725 530.4191 542.5771 565.9355 596.2711 598.5335 631.3290 649.2095 687.9576 699.4187 745.3593 751.5029 804.8744 812.2352 859.6623 879.8642 892.5906 897.8936 941.4129 984.8804 989.3408 1018.7196 1075.0874 1087.4912 1111.0616 1153.4483 1168.4372 1208.3271 1222.2209 1227.2734 1260.8674 1310.1198 1332.6296 1358.2686 1372.3213 1382.6934 1428.0211 1437.9094 1457.1012 1470.1814 1472.5109 1494.0772 1545.1277 1565.2583 1623.9014 1635.8637 2972.2508 3066.2856 3138.1125 3143.9063 3181.6467 3187.4696 3193.6277 3532.2550 10.4503 9.9330 10.7772 3.5662 5.6310 6.9721 5.5430 5.3461 2.9637 5.1994 1.4927 5.1976 4.3162 7.3117 6.6799 10.1689 7.9839 5.1953 5.1114 5.0398 4.8832 6.4990 4.5030 1.4163 5.3128 2.6715 6.9711 11.1718 6.0316 6.4633 5.6567 4.4584 7.2073 1.4019 1.9675 4.9419 1.5180 1.4632 6.6198 4.0204 2.1124 2.6469 1.2560 1.4033 2.0084 2.5871 2.1100 3.0895 3.3262 2.1121 6.2826 4.0536 2.5047 9.0218 2.1142 1.9443 2.4181 1.0793 1.0489 4.7021 7.4101 7.3173 6.9216 8.9891 1.0327 1.1048 1.1002 1.0913 1.0918 1.0925 1.0945 1.0643 0.0110 0.0115 0.0220 0.0141 0.0590 0.0854 0.0713 0.0916 0.0658 0.1590 0.0473 0.2815 0.2438 0.4451 0.5234 0.8572 0.8457 0.6277 0.7101 0.8354 0.8470 1.2264 0.9433 0.2989 1.2476 0.6634 1.9439 3.2199 1.9743 2.1506 2.1591 1.7330 3.1382 0.6394 0.9236 2.3474 0.7927 0.8362 3.8176 2.4583 1.4385 1.8443 0.9135 1.1000 1.6155 2.2255 1.8571 2.7417 3.1156 2.1359 6.5737 4.4062 2.7792 10.1624 2.5402 2.3686 3.0248 1.3745 1.3400 6.1842 10.4232 10.5627 10.7541 14.1730 5.3753 6.1202 6.3832 6.3551 6.5116 6.5396 6.5773 7.8238 1.0684 2.2502 1.3754 3.9826 0.6344 3.4594 4.2570 1.0308 3.0036 2.0613 0.4805 2.1650 5.9195 5.2155 4.0549 1.8837 0.4925 6.1166 1.4734 3.9928 1.7954 15.8790 87.1159 126.2238 6.7402 17.5025 5.3474 29.3432 27.4250 10.5109 2.9884 1.9069 6.8179 32.6195 10.3484 4.8441 31.4663 4.9664 273.3868 16.3831 214.3069 18.7008 0.1182 6.0224 141.7570 49.3552 150.6878 71.0899 199.9915 79.5342 6.4962 27.1162 23.3383 101.4839 26.1023 6.5426 22.2220 48.2126 16.2013 152.7342 19.5205 33.8905 110.4197 220.8356 63.9597 36.4508 17.2182 15.4205 0.6350 21.9314 1.2367 70.3270 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 -0.02 0.57 0.00 0.02 -0.42 -0.10 -0.08 -0.07 0.12 0.09 0.21 -0.01 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 -0.01 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.05 -0.01 0.01 -0.12 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 -0.10 0.00 -0.01 0.07 -0.01 0.00 -0.01 -0.01 0.01 -0.16 0.01 -0.01 0.07 0.04 -0.01 0.08 -0.03 -0.01 0.09 0.00 -0.02 0.54 0.00 0.00 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