Gaussian 09 GINC-KIMIK2033 CBGUSER 000228590 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.12009999999987 0 1 AuxInfo=1/0/N:16,15,18,10,11,14,12,17,13,7,8,6,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:26OO1O1O1O1NNN2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s8;s2s7s10;s3s6s7;s1s11;s14;s11;s1s9;s15s17;s10;s10;s7;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1233.inp" -scrdir="/scratch/" chk=000228590.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 000228590 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 14 15 15 16 16 16 17 18 14 17 12 13 9 9 8 10 13 12 13 21 11 17 12 19 20 14 16 15 18 22 23 24 25 18 26 1.4019 1.4029 1.1995 1.2036 1.2192 1.2149 1.3822 1.5084 1.4596 1.4286 1.4279 1.0189 1.3107 1.4584 1.5271 1.1149 1.1141 1.4722 1.4868 1.3827 1.4302 1.0782 1.1096 1.1029 1.1018 1.3795 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 10 12 12 13 6 4 4 5 6 6 6 12 12 19 8 8 14 2 2 7 3 3 6 1 1 11 14 14 18 11 11 11 23 23 24 1 1 9 15 15 17 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 10 13 13 13 21 21 11 5 17 17 12 19 20 19 20 20 14 16 16 7 10 10 6 7 7 11 15 15 18 22 22 23 24 25 24 25 25 9 18 18 17 26 26 104.4681 111.352 122.4072 108.5343 112.9069 124.4933 122.5912 121.6064 126.2893 116.0535 117.6572 104.8798 108.5508 113.542 111.4658 111.716 106.7335 113.2574 129.2928 117.4491 124.2291 129.7988 105.9717 127.4704 125.857 106.5523 114.391 110.7975 134.8116 107.0956 126.5983 126.306 111.4509 111.5733 113.6404 105.7716 106.7287 107.2186 114.6715 111.6217 133.7069 106.0172 126.8162 127.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 17 17 14 14 10 13 8 8 8 13 13 13 8 8 10 10 13 13 21 21 12 12 21 21 6 6 4 4 5 5 6 6 19 19 20 20 8 8 16 16 8 8 8 14 14 14 1 1 11 11 14 14 22 22 1 1 9 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 14 14 17 17 8 8 10 10 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 11 11 17 17 17 17 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 11 15 9 18 11 11 12 19 20 12 19 20 3 7 3 7 2 10 2 10 3 6 3 6 14 16 1 18 1 18 2 7 2 7 2 7 1 15 1 15 23 24 25 23 24 25 18 22 18 22 17 26 17 26 15 26 15 26 179.9836 -0.0512 -179.8796 0.0696 -165.9608 63.3151 -148.054 92.7001 -25.821 -10.4952 -129.7411 111.7379 -41.3555 142.4768 -173.2433 10.589 179.766 -0.0278 0.8163 -178.9776 177.1352 -6.6174 -3.8922 172.3552 176.278 -4.0275 -179.8785 0.1869 0.1566 -179.778 -173.3855 6.3926 -56.1145 123.6636 63.2013 -117.0206 -175.6021 4.4437 4.6644 -175.2898 -68.4108 49.5837 170.9529 111.2729 -130.7326 -9.3634 0.0161 179.9063 179.9714 -0.1383 0.0268 -179.9849 -179.8639 0.1244 -0.061 179.9508 179.8752 -0.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 6546 LenP2D= 21758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.70D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00492 0.00617 0.00920 0.01132 0.01206 0.01318 0.01363 0.01619 0.01769 0.01888 0.01971 0.02146 0.02307 0.02482 0.04111 0.04368 0.05240 0.05529 0.06985 0.07314 0.07523 0.08361 0.10046 0.10207 0.15111 0.15542 0.15987 0.16001 0.16083 0.16178 0.20602 0.21594 0.22861 0.23690 0.23987 0.24454 0.24895 0.24954 0.24992 0.25032 0.25080 0.26621 0.28167 0.28671 0.29852 0.32051 0.32164 0.32595 0.33285 0.33481 0.33680 0.34377 0.35509 0.35869 0.36082 0.36227 0.38716 0.39285 0.39779 0.41600 0.42005 0.44428 0.44794 0.46768 0.49372 0.61944 0.72331 0.96658 1.01743 1.04317 1.34298 RFO step: Lambda=-7.48853910D-07. 1 2 3 0.00148715 0.00000205 0.00000000 0.00000229 0.00000204 0.00000204 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 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.66802 2.63807 2.36177 2.36345 2.45605 2.44247 2.64814 2.79337 2.68300 2.65100 2.69514 1.92989 2.51951 2.71161 2.90494 2.08383 2.08847 2.76037 2.85189 2.65196 2.70109 2.05339 2.08556 2.08769 2.08021 2.63328 2.05348 1.84611 2.03166 2.21117 1.94443 1.99114 2.17178 2.11956 2.06831 2.18753 2.02152 2.07413 1.80879 1.95164 1.93597 1.93331 1.93812 1.89569 1.96826 2.23035 2.08304 2.21785 2.22954 1.83579 2.24432 2.20530 1.83249 2.04138 1.90900 2.33281 1.87596 2.17838 2.22881 1.93565 1.91707 1.92866 1.86561 1.89928 1.91647 2.05801 1.94061 2.28456 1.85307 2.23919 2.19092 3.13750 -0.00464 -3.14104 0.00195 -2.68517 0.95516 -2.86180 1.33826 -0.78079 -0.14482 -2.22794 1.93619 -0.28571 2.80806 -2.94913 0.14464 -3.14006 -0.00155 -0.03843 3.10008 3.00807 -0.08711 -0.09489 3.09312 -3.07371 0.12855 -3.13719 0.00268 0.00706 -3.13625 -3.05918 0.08553 -0.96354 2.18117 1.14447 -1.99401 -3.02431 0.11800 0.06229 -3.07859 -1.52668 0.53168 2.64875 1.67909 -2.54573 -0.42867 0.00556 -3.12805 -3.13671 0.01287 -0.00422 3.14132 3.12909 -0.00856 0.00139 3.13918 -3.13857 -0.00078 -0.00002 0.00004 -0.00029 -0.00009 -0.00007 -0.00009 0.00031 -0.00007 -0.00007 0.00014 0.00022 -0.00002 0.00005 0.00004 0.00010 -0.00004 0.00001 0.00008 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00009 0.00002 0.00007 -0.00006 -0.00005 0.00010 -0.00001 -0.00004 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00006 -0.00001 -0.00013 0.00009 0.00004 0.00009 -0.00003 -0.00006 0.00007 -0.00001 -0.00005 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00007 0.00003 -0.00002 -0.00003 -0.00004 0.00007 -0.00007 0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00013 -0.00007 -0.00004 -0.00005 0.00022 -0.00020 -0.00009 0.00023 0.00026 -0.00005 0.00014 -0.00004 0.00012 -0.00004 0.00000 0.00009 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00006 0.00002 0.00016 0.00003 0.00009 -0.00010 -0.00027 0.00010 0.00000 -0.00022 0.00023 0.00011 0.00004 -0.00002 -0.00002 0.00005 -0.00016 0.00029 0.00022 -0.00031 -0.00007 -0.00017 0.00017 0.00003 0.00023 -0.00009 -0.00017 0.00003 0.00008 -0.00011 -0.00006 -0.00002 0.00008 0.00000 -0.00004 0.00004 -0.00016 0.00033 -0.00001 0.00005 -0.00026 0.00003 0.00016 -0.00014 -0.00002 0.00006 0.00002 -0.00009 -0.00022 -0.00026 0.00018 0.00011 -0.00096 -0.00036 -0.00039 -0.00060 -0.00059 -0.00100 -0.00121 -0.00120 -0.00006 -0.00005 0.00054 0.00056 0.00028 -0.00077 0.00059 -0.00045 0.00019 0.00018 -0.00011 -0.00012 0.00031 -0.00023 0.00023 0.00031 -0.00005 0.00003 -0.00003 0.00102 -0.00009 0.00096 -0.00024 0.00081 0.00000 0.00005 0.00049 0.00054 -0.00330 -0.00312 -0.00287 -0.00386 -0.00368 -0.00343 0.00032 0.00017 0.00027 0.00012 -0.00024 -0.00019 -0.00009 -0.00005 0.00008 0.00003 0.00000 -0.00004 -0.00005 0.00000 -0.00021 -0.00009 -0.00007 -0.00009 0.00099 -0.00005 0.00006 0.00020 0.00014 0.00000 -0.00004 0.00000 0.00020 -0.00006 0.00008 0.00010 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00010 0.00000 0.00005 0.00000 0.00011 -0.00024 -0.00082 0.00015 -0.00006 -0.00019 0.00030 -0.00057 0.00007 -0.00002 -0.00005 -0.00002 0.00042 -0.00005 0.00021 -0.00051 -0.00006 -0.00030 0.00030 0.00002 -0.00006 0.00003 0.00003 0.00001 0.00000 0.00003 -0.00004 -0.00008 0.00013 0.00005 -0.00010 0.00005 -0.00022 0.00021 0.00009 0.00015 -0.00011 -0.00012 0.00013 -0.00010 -0.00004 0.00001 0.00011 -0.00012 -0.00022 -0.00028 0.00017 -0.00004 0.00048 0.00263 0.00281 0.00236 0.00218 0.00072 0.00027 0.00009 -0.00368 -0.00293 -0.00154 -0.00078 -0.00051 -0.00012 0.00070 0.00110 0.00130 0.00057 0.00014 -0.00060 0.00009 -0.00041 -0.00005 0.00021 0.00014 0.00041 0.00004 -0.00036 0.00063 0.00023 0.00035 -0.00005 -0.00050 -0.00042 -0.00002 0.00006 0.00158 0.00176 0.00180 0.00105 0.00123 0.00127 0.00049 0.00026 0.00041 0.00018 -0.00050 -0.00019 -0.00026 0.00004 0.00034 0.00004 0.00009 -0.00021 -0.00006 0.00005 -0.00034 -0.00016 -0.00011 -0.00014 0.00122 -0.00025 -0.00002 0.00044 0.00041 -0.00005 0.00011 -0.00004 0.00032 -0.00010 0.00008 0.00019 0.00001 0.00002 -0.00007 0.00002 0.00003 -0.00017 0.00002 0.00020 0.00003 0.00020 -0.00033 -0.00109 0.00025 -0.00006 -0.00042 0.00053 -0.00046 0.00011 -0.00004 -0.00007 0.00003 0.00026 0.00024 0.00043 -0.00082 -0.00013 -0.00046 0.00047 0.00005 0.00018 -0.00005 -0.00014 0.00004 0.00007 -0.00008 -0.00010 -0.00010 0.00021 0.00005 -0.00014 0.00009 -0.00038 0.00054 0.00008 0.00020 -0.00036 -0.00009 0.00029 -0.00024 -0.00005 0.00008 0.00013 -0.00021 -0.00044 -0.00054 0.00035 0.00007 -0.00048 0.00227 0.00242 0.00176 0.00159 -0.00028 -0.00094 -0.00111 -0.00375 -0.00298 -0.00099 -0.00023 -0.00024 -0.00088 0.00129 0.00065 0.00148 0.00074 0.00003 -0.00071 0.00040 -0.00064 0.00018 0.00052 0.00010 0.00044 0.00000 0.00066 0.00054 0.00119 0.00011 0.00076 -0.00050 -0.00036 0.00047 0.00060 -0.00172 -0.00136 -0.00107 -0.00281 -0.00245 -0.00215 0.00080 0.00043 0.00068 0.00031 -0.00074 -0.00038 -0.00036 0.00000 0.00042 0.00008 0.00009 -0.00025 2.66797 2.63812 2.36143 2.36329 2.45594 2.44232 2.64935 2.79311 2.68297 2.65143 2.69554 1.92984 2.51962 2.71157 2.90526 2.08373 2.08855 2.76056 2.85190 2.65198 2.70102 2.05341 2.08559 2.08753 2.08022 2.63349 2.05352 1.84631 2.03133 2.21008 1.94468 1.99108 2.17136 2.12009 2.06785 2.18764 2.02148 2.07406 1.80881 1.95189 1.93621 1.93374 1.93730 1.89556 1.96780 2.23082 2.08309 2.21804 2.22949 1.83565 2.24437 2.20537 1.83241 2.04127 1.90890 2.33301 1.87602 2.17824 2.22890 1.93527 1.91761 1.92874 1.86581 1.89891 1.91638 2.05830 1.94038 2.28451 1.85315 2.23932 2.19071 3.13706 -0.00518 -3.14069 0.00202 -2.68564 0.95743 -2.85939 1.34002 -0.77920 -0.14510 -2.22888 1.93508 -0.28945 2.80508 -2.95012 0.14441 -3.14029 -0.00243 -0.03713 3.10073 3.00955 -0.08637 -0.09486 3.09240 -3.07331 0.12791 -3.13701 0.00321 0.00716 -3.13581 -3.05917 0.08619 -0.96300 2.18236 1.14458 -1.99325 -3.02480 0.11764 0.06276 -3.07799 -1.52840 0.53032 2.64768 1.67629 -2.54819 -0.43082 0.00636 -3.12761 -3.13603 0.01318 -0.00496 3.14094 3.12873 -0.00856 0.00181 3.13926 -3.13848 -0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000059 0.006731 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.454723e-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 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 14 15 15 16 16 16 17 18 14 17 12 13 9 9 8 10 13 12 13 21 11 17 12 19 20 14 16 15 18 22 23 24 25 18 26 1.4119 1.396 1.2498 1.2507 1.2997 1.2925 1.4013 1.4782 1.4198 1.4028 1.4262 1.0213 1.3333 1.4349 1.5372 1.1027 1.1052 1.4607 1.5092 1.4034 1.4294 1.0866 1.1036 1.1048 1.1008 1.3935 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 14 8 8 10 12 12 13 6 4 4 5 6 6 6 12 12 19 8 8 14 2 2 7 3 3 6 1 1 11 14 14 18 11 11 11 23 23 24 1 1 9 15 15 17 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 10 13 13 13 21 21 11 5 17 17 12 19 20 19 20 20 14 16 16 7 10 10 6 7 7 11 15 15 18 22 22 23 24 25 24 25 25 9 18 18 17 26 26 105.7742 116.4057 126.6908 111.4079 114.084 124.4337 121.4418 118.5053 125.3365 115.8243 118.839 103.6358 111.8206 110.9231 110.7708 111.0458 108.6151 112.7731 127.7894 119.3493 127.0737 127.743 105.183 128.5903 126.3541 104.9941 116.9622 109.3778 133.66 107.4848 124.812 127.7015 110.9044 109.8399 110.5039 106.8917 108.8205 109.8056 117.9154 111.1889 130.8956 106.1733 128.296 125.5303 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 17 17 14 14 10 13 8 8 8 13 13 13 8 8 10 10 13 13 21 21 12 12 21 21 6 6 4 4 5 5 6 6 19 19 20 20 8 8 16 16 8 8 8 14 14 14 1 1 11 11 14 14 22 22 1 1 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 14 14 17 17 8 8 10 10 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 11 11 17 17 17 17 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.12009999999987 AuxInfo=1/0/N:16,15,18,10,11,14,12,17,13,7,8,6,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:26OO1O1O1O1NNN2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s8;s2s7s10;s3s6s7;s1s11;s14;s11;s1s9;s15s17;s10;s10;s7;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.271241 0.000000 5.229639 4.617514 0.000000 3.503103 11.491010 8.636534 0.000000 2.615512 10.852525 7.438451 2.171625 0.000000 4.759491 3.583019 2.390925 8.121280 7.300703 0.000000 6.790864 2.325380 2.345452 10.176210 9.256188 2.314451 0.000000 3.569890 4.714563 3.033271 6.812955 6.173245 1.382218 3.544837 0.000000 2.408996 10.598681 7.547247 1.219229 1.214918 7.139157 9.173711 5.886481 0.000000 5.930760 2.473019 3.578699 9.104354 8.521250 1.508399 2.360794 2.388311 8.223410 0.000000 2.416020 5.892803 3.178053 5.840082 4.961578 2.351042 4.413897 1.310702 4.811906 3.621903 0.000000 7.113236 1.199509 3.532443 10.386159 9.681217 2.406304 1.428561 3.583042 9.462169 1.527091 4.719884 0.000000 5.438672 3.520388 1.203641 8.863656 7.855890 1.459553 1.427903 2.490627 7.824908 2.409401 3.107938 2.380683 0.000000 1.401911 7.028056 4.520262 4.491987 3.987991 3.638445 5.732592 2.325725 3.574325 4.667745 1.472154 5.903238 4.480325 0.000000 2.292127 7.377943 5.530796 4.281935 4.469696 4.353264 6.410143 2.973805 3.692968 5.037279 2.635988 6.354413 5.321671 1.382726 0.000000 2.738819 6.470958 2.865745 6.197362 4.815316 2.977911 4.647701 2.529187 5.032561 4.450577 1.486810 5.278050 3.242099 2.528983 3.884915 0.000000 1.402940 9.230001 6.482959 2.274946 2.290818 5.848210 7.917240 4.540250 1.458397 6.851409 3.585674 8.116136 6.621956 2.217288 2.244346 4.129315 0.000000 2.301613 8.806633 6.675773 2.948703 3.626600 5.701876 7.769436 4.322860 2.609612 6.452285 3.726157 7.773257 6.610515 2.262742 1.430177 4.691945 1.379473 0.000000 6.226603 2.857500 4.340094 9.337903 8.751224 2.142069 3.156453 2.915896 8.466946 1.114940 4.032640 2.195729 3.212143 5.022877 5.383761 4.805289 7.128084 6.746759 0.000000 5.949115 2.896389 4.235843 8.879958 8.558149 2.204334 3.112793 2.523592 8.109616 1.114141 3.833081 2.198265 3.138304 4.586118 4.650213 4.935276 6.679470 6.071493 1.788775 0.000000 7.578959 2.684626 2.685035 10.973856 9.970537 3.286207 1.018874 4.487282 9.949817 3.348173 5.254438 2.174268 2.155064 6.590363 7.309960 5.315247 8.737330 8.643122 4.090822 4.056461 0.000000 3.332127 6.842528 5.668944 5.190631 5.540214 4.223005 6.165355 2.929612 4.716293 4.598869 3.068317 5.919133 5.265104 2.202780 1.078225 4.488012 3.288760 2.243673 4.969213 4.009686 7.089690 0.000000 3.434150 6.394228 2.178762 6.788428 5.363047 3.164001 4.324269 2.955921 5.631490 4.664991 2.156055 5.212362 2.921355 3.219239 4.503812 1.109632 4.778365 5.327017 5.206472 5.175646 4.830016 5.039885 0.000000 3.582518 6.206479 2.949271 6.992487 5.532712 2.895802 4.469914 2.853634 5.821247 4.297816 2.152411 5.058035 3.186718 3.334228 4.643429 1.102899 4.959582 5.505315 4.459740 4.982606 5.120383 5.157677 1.764353 0.000000 2.244675 7.563629 3.850938 5.473392 3.870556 4.040762 5.742609 3.417649 4.266736 5.482195 2.176791 6.371539 4.331977 2.630794 3.997875 1.101818 3.622906 4.476193 5.769845 5.903548 6.381886 4.805088 1.774577 1.774775 0.000000 3.343691 9.525506 7.658464 2.939689 4.209305 6.601619 8.637159 5.222733 3.045538 7.213220 4.751818 8.549979 7.543876 3.308468 2.249693 5.767714 2.206264 1.079514 7.490131 6.710577 9.520076 2.715496 6.382889 6.571919 5.546431 0.000000 1.4321404 0.1578972 0.1455640 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0.53743 0.33676 -0.33979 -0.07995 0.06954 -0.53948 0.49928 0.10037 0.87975 -0.72374 0.39336 0.18940 -1.46035 -0.08998 -1.17370 0.14327 -0.05217 -0.15059 -0.10280 3.06472 -0.55079 1.21523 -0.39615 -1.33620 1.05106 2.84552 0.56620 0.00615 0.38982 0.02647 -0.20016 0.56472 -0.21517 -0.02930 0.00838 -0.00150 -0.00333 0.01279 0.02301 -0.06285 0.04393 -0.05034 -0.05432 0.00308 -0.01174 -0.01081 0.04726 0.05302 0.00229 0.00040 -0.01729 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13243 0.85917 0.96397 0.89189 0.99316 1.21981 1.20192 0.18659 0.43358 0.34724 1.13245 0.85920 0.97792 0.82235 1.11251 1.22207 1.07547 0.22623 0.38914 0.33281 1.13243 0.85923 0.97346 0.83153 1.25081 1.12105 1.04655 0.37714 0.27924 0.31334 1.13261 0.85892 0.98288 0.91011 1.06996 1.07139 1.20643 0.25187 0.35538 0.34483 1.13261 0.85889 0.98473 0.90767 1.37803 1.03816 0.92997 0.42546 0.33562 0.17591 1.15940 0.83081 0.84299 0.74620 0.89434 1.00974 1.10331 0.06628 0.20426 0.31473 1.15920 0.83107 0.83086 0.72853 0.98075 1.03816 1.09002 0.17204 0.25081 0.36062 1.15981 0.83015 0.89331 0.77834 0.83810 0.95572 1.10381 -0.08812 0.28291 0.28093 1.15945 0.83059 0.89931 0.53996 1.00804 1.00426 0.98700 0.14412 0.27257 0.08732 1.17430 0.81417 0.73913 0.65543 0.82860 0.92076 0.90033 0.06952 0.16127 0.17927 1.17441 0.81398 0.77527 0.35950 0.87661 0.78640 0.90221 -0.03552 0.16787 0.11744 1.17452 0.81414 0.79642 0.20924 0.90960 0.81931 0.77207 0.08503 0.11725 0.12051 1.17446 0.81436 0.79628 0.14022 0.84670 0.84315 0.81822 0.09715 0.10471 0.10722 1.17446 0.81384 0.77884 0.37899 0.82044 0.84633 0.86347 -0.13480 0.18753 -0.02906 1.17431 0.81415 0.75401 0.51742 0.90692 0.80909 0.93022 0.07618 0.22170 0.12330 1.17411 0.81432 0.72206 0.71111 0.96863 0.93928 0.85922 0.22652 0.22277 0.13652 1.17435 0.81403 0.77904 0.26631 0.73690 0.92575 0.87489 -0.03579 0.19399 0.03948 1.17435 0.81416 0.75781 0.50398 0.92673 0.78661 0.91934 0.07835 0.21675 0.13296 0.50190 0.22580 0.49797 0.22090 0.48074 0.16191 0.51022 0.19889 0.49378 0.20459 0.50400 0.25315 0.50541 0.21266 0.50810 0.19883 3.7030 1.1649 -2.2024 4.4631 -137.9276 -101.7296 -101.0005 -6.2836 15.2896 1.3746 -24.3751 11.8230 12.5521 -6.2836 15.2896 1.3746 101.0629 45.3257 2.9500 2.2759 -19.7862 19.0359 -11.0146 22.6084 1.5502 4.8484 -9293.7305 -411.0257 -675.7617 -249.5233 711.0395 119.2763 156.2221 260.2515 133.2866 -1194.8635 -1458.9168 -192.4861 93.5864 48.5614 13.2009 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 0 244.12009999999987 AuxInfo=1/0/N:16,15,18,10,11,14,12,17,13,7,8,6,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:26OO1O1O1O1NNN2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s8;s2s7s10;s3s6s7;s1s11;s14;s11;s1s9;s15s17;s10;s10;s7;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.369188 0.000000 5.180523 4.715456 0.000000 3.581024 11.697192 8.594508 0.000000 2.713831 11.012454 7.513394 2.302799 0.000000 4.794556 3.591166 2.407316 8.188306 7.444760 0.000000 6.790268 2.375678 2.390184 10.249225 9.340301 2.257788 0.000000 3.607763 4.844204 3.055308 6.860081 6.313443 1.401333 3.603090 0.000000 2.425587 10.734672 7.489153 1.299683 1.292498 7.178887 9.194916 5.914402 0.000000 5.995808 2.505413 3.604866 9.236134 8.668008 1.478185 2.336802 2.447692 8.308902 0.000000 2.448916 5.934044 3.152601 5.921329 5.100495 2.350455 4.382458 1.333267 4.853688 3.629532 0.000000 7.163728 1.249793 3.566481 10.528218 9.803504 2.370548 1.402847 3.671731 9.543142 1.537230 4.719245 0.000000 5.424309 3.575544 1.250685 8.891066 7.949615 1.419782 1.426205 2.521321 7.819053 2.394344 3.075210 2.373805 0.000000 1.411856 7.167222 4.405979 4.551703 4.096876 3.637567 5.735879 2.327883 3.592992 4.748837 1.460726 5.981971 4.432327 0.000000 2.297293 7.647157 5.366542 4.271856 4.554693 4.352614 6.474222 2.956364 3.673903 5.198656 2.633169 6.537438 5.278534 1.403359 0.000000 2.842254 6.286748 2.923778 6.399369 5.038547 2.931184 4.467606 2.553629 5.176187 4.306875 1.509154 5.078983 3.159560 2.563635 3.933334 0.000000 1.396008 9.398915 6.378651 2.317966 2.349195 5.872901 7.940756 4.559364 1.434922 6.955925 3.608112 8.219925 6.594972 2.239147 2.257080 4.223478 0.000000 2.301487 9.062160 6.514705 2.915698 3.687985 5.706407 7.824223 4.312485 2.572719 6.599913 3.732225 7.941851 6.568171 2.284255 1.429354 4.765536 1.393474 0.000000 6.160864 2.851455 4.386339 9.348808 8.749113 2.147735 3.125132 2.887493 8.421499 1.102713 3.930275 2.186627 3.199785 4.994663 5.464438 4.525280 7.112570 6.801678 0.000000 6.194357 2.912536 4.196929 9.194214 8.897866 2.138512 3.056292 2.651519 8.385033 1.105171 3.972442 2.191958 3.083063 4.840326 4.989945 4.939806 6.977865 6.408520 1.793157 0.000000 7.555134 2.738353 2.705180 11.026559 10.026918 3.230872 1.021254 4.539536 9.947854 3.329549 5.209965 2.152009 2.143958 6.572278 7.352467 5.121870 8.736163 8.675372 4.074615 3.993821 0.000000 3.340174 7.166936 5.445914 5.179149 5.634395 4.181821 6.232655 2.864872 4.707312 4.782849 3.036630 6.138736 5.187701 2.211611 1.086608 4.497886 3.315366 2.263497 5.108052 4.365201 7.136131 0.000000 3.337610 6.470341 2.367362 6.770407 5.347542 3.266086 4.375324 3.078181 5.550811 4.723769 2.164282 5.251443 3.029378 3.134712 4.443126 1.103631 4.671894 5.239939 5.138558 5.341353 4.859616 4.982698 0.000000 3.807812 5.643462 2.903038 7.350890 5.947415 2.670497 3.959765 2.756503 6.127785 3.877858 2.151684 4.507368 2.868438 3.413433 4.716119 1.104758 5.174698 5.651632 3.953509 4.702056 4.602354 5.146522 1.773987 0.000000 2.397411 7.290855 3.967817 5.768333 4.177129 3.944239 5.541886 3.382417 4.496039 5.252194 2.157104 6.104614 4.256654 2.666809 4.057140 1.100798 3.771770 4.587691 5.334388 5.859748 6.183073 4.821845 1.792653 1.804539 0.000000 3.343203 9.855475 7.487893 2.819544 4.228939 6.621320 8.729915 5.223711 2.971147 7.407668 4.769807 8.777499 7.515699 3.342861 2.269141 5.849145 2.209643 1.086656 7.603932 7.096985 9.590171 2.767311 6.304116 6.724367 5.664288 0.000000 1.4618624 0.1534329 0.1440022 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= 185 186 186 186 186 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 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= 6531 LenP2D= 21658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.74D-03 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -941.105428070900 -941.124208032572 -0.018779961672 -938.935183272491 2.189024760081 -941.212304015395 -2.277120742905 -941.502070780003 -0.289766764608 -941.077347867394 0.424722912609 -941.515928183300 -0.438580315905 -941.475156674400 0.040771508900 -941.606654080739 -0.131497406339 -941.607720528715 -0.001066447976 -941.607841849625 -0.000121320909 -941.607865791246 -0.000023941621 -941.607874386343 -0.000008595096 -941.607881918431 -0.000007532088 -941.607884766096 -0.000002847665 -941.607797319304 0.000087446792 -941.607796849984 0.000000469319 -941.607797560867 -0.000000710883 -941.607797652117 -0.000000091250 -941.607797682446 -0.000000030329 -941.607797688930 -0.000000006485 -941.607797689602 -0.000000000672 -941.607797689644 -0.000000000042 -941.607797689636 0.000000000008 -941.607797690 24 9.386204124017e+02 -4.704936457848e+03 1.574032718641e+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. 1.45685723e+00 4.58321578e-01 -8.66487135e-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 26 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008792450 0.002227969 -0.010112615 0.065435707 0.022644235 -0.033653966 -0.026465573 -0.053207177 0.029842099 -0.081884229 0.017724568 -0.058801684 0.002529423 -0.028964296 0.098285534 0.029990799 -0.012725586 -0.019407118 -0.016995681 0.016827200 -0.005652109 -0.012167432 0.013577169 -0.009790846 0.070906775 0.011215774 -0.039194876 -0.005122675 0.010271323 0.008863520 -0.017355396 -0.003997842 -0.004122953 -0.053750777 -0.029030152 0.035947161 0.033034599 0.050667343 -0.021675383 0.020652949 -0.005724783 0.015073557 -0.006128932 0.002715472 -0.007700264 0.000328525 -0.010953840 0.021756140 0.000056749 -0.003506369 0.011941807 0.000213244 0.001412441 -0.003352849 0.003029872 -0.006420045 -0.002910801 -0.001332737 -0.005309732 0.007342521 0.000835231 -0.001643490 0.000065793 0.005055708 0.000585391 -0.003292439 -0.000981661 0.005605541 -0.001352133 0.004109119 0.001849569 -0.000975638 -0.000341587 0.003314908 -0.004396060 -0.004859568 0.000844407 -0.002726396 0.098285534 0.025875872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.639187729524 -941.639205146473 -0.000017416950 -941.639204474464 0.000000672009 -941.639205305271 -0.000000830807 -941.639205277881 0.000000027390 -941.639205342337 -0.000000064456 -941.639205345990 -0.000000003653 -941.639205346368 -0.000000000378 -941.639205346384 -0.000000000016 -941.639205346377 0.000000000007 -941.639205346 10 9.377083869660e+02 -4.682884292425e+03 1.563501180465e+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. (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 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 -18.882103 -18.806892 -18.804986 -18.787353 -18.785751 -14.224460 -14.107723 -14.082652 -14.075271 -10.074816 -10.055551 -10.037414 -10.015821 -10.001309 -9.986419 -9.965042 -9.956212 -9.917438 -1.119545 -1.073968 -1.027858 -0.995233 -0.963688 -0.960054 -0.911306 -0.831349 -0.790867 -0.772982 -0.722949 -0.698741 -0.667707 -0.633929 -0.604839 -0.596339 -0.550206 -0.536610 -0.518959 -0.503198 -0.492139 -0.488873 -0.468805 -0.451132 -0.446487 -0.443434 -0.439129 -0.416828 -0.414686 -0.413995 -0.406917 -0.396956 -0.394246 -0.381641 -0.372682 -0.364151 -0.332607 -0.306760 -0.299632 -0.281411 -0.273943 -0.270874 -0.264013 -0.257400 -0.247595 -0.245243 -0.225235 -0.153373 -0.107552 -0.086226 -0.032380 -0.027975 0.007409 0.018675 0.037110 0.050096 0.065942 0.073678 0.075547 0.087494 0.097898 0.104618 0.106998 0.113947 0.126741 0.136785 0.144522 0.153387 0.165018 0.171688 0.173197 0.180864 0.193036 0.200508 0.214393 0.227047 0.232555 0.243224 0.243867 0.251727 0.259813 0.269293 0.273168 0.282614 0.296529 0.302570 0.303558 0.304260 0.317314 0.323149 0.330703 0.333683 0.338919 0.365999 0.374863 0.383866 0.388910 0.409287 0.415110 0.424277 0.431285 0.456401 0.464491 0.487667 0.496647 0.516235 0.526735 0.539151 0.547801 0.549871 0.560026 0.564033 0.581537 0.598609 0.626249 0.630031 0.648592 0.662260 0.686060 0.696793 0.701031 0.717692 0.738013 0.744868 0.754738 0.760034 0.767659 0.778904 0.808232 0.818185 0.824673 0.845471 0.859683 0.870471 0.882819 0.887099 0.900377 0.906241 0.932601 0.960572 0.990866 1.034330 1.064161 1.072430 1.108005 1.117900 1.148347 1.190119 1.233095 1.267839 1.294968 1.318872 1.345332 1.405511 1.474392 1.558456 1.636545 1.649549 1.710571 1.728411 22.271423 22.317769 22.381296 22.389142 22.510172 22.532454 22.591804 22.624830 22.683294 31.326047 31.388666 31.439660 31.502461 41.443355 41.470309 41.502318 41.510142 41.540834 29.115160 29.116949 29.117210 29.117209 29.117146 22.046865 22.046341 22.043485 22.046674 15.958974 15.957757 15.954689 15.954876 15.955440 15.955717 15.954738 15.954384 15.954782 2.452412 2.521884 2.165745 2.611287 2.338944 2.804239 2.137882 1.968039 1.946354 1.935000 1.768807 1.868730 1.719236 1.853197 1.769732 1.691466 2.032257 1.511869 1.692024 2.094850 1.588764 1.597451 1.835346 1.924777 1.928301 1.561340 1.571617 1.390565 1.899408 1.751111 1.414797 2.074129 1.996681 1.600369 1.992306 1.484301 1.575177 1.843616 1.606705 2.166904 2.087182 2.440770 2.418161 1.931856 2.451828 2.570435 1.897943 2.408172 2.017452 2.178411 2.245119 2.272064 1.803197 2.688078 2.008834 1.695698 2.814829 1.343933 2.670014 1.580445 2.222607 1.542490 1.749728 1.698275 1.561712 1.918059 1.230879 1.565609 1.700845 1.959492 1.920642 1.406177 2.011766 1.819389 1.681694 2.153044 1.349980 1.749525 1.853666 1.500425 2.221943 2.228185 2.077764 1.454759 1.808448 1.480816 1.613326 1.808838 1.671817 1.661261 1.784203 1.874004 1.909230 2.494927 1.645691 2.147209 1.834868 1.831442 2.393179 2.533283 1.910203 3.121238 2.880898 2.607036 3.322950 2.442679 2.425812 2.152228 2.347815 2.291636 2.177625 2.344730 2.332978 2.912770 2.333647 2.259212 2.477734 2.305795 2.185518 2.376880 2.541554 2.432752 2.382966 2.505099 2.561989 2.560370 2.610723 2.554833 2.813536 2.670345 2.614892 2.844099 2.638618 2.817314 2.831623 2.760451 2.763576 2.713415 2.928508 2.941889 2.801706 2.843149 2.713257 2.911135 2.673146 2.828014 2.603939 2.872395 2.851431 3.009896 3.484936 3.362656 3.337553 3.980006 4.009173 4.914071 5.093370 5.151282 5.420272 5.348139 57.407406 57.399207 57.406670 57.407346 57.406923 57.387462 57.402582 57.381734 57.386037 80.066843 80.083876 80.080848 80.051343 105.851755 105.843295 105.845017 105.844844 105.839126 9.377083869660D+02 PT2838.500S 2017-12-14T10:11:06.000+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 N N C C C C C C C C C H H H H H H H H 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0.18086 0.19304 0.20051 0.21439 0.22705 0.23256 0.24322 0.24387 0.25173 0.25981 0.26929 0.27317 0.28261 0.29653 0.30257 0.30356 0.30426 0.31731 0.32315 0.33070 0.33368 0.33892 0.36600 0.37486 0.38387 0.38891 0.40929 0.41511 0.42428 0.43129 0.45640 0.46449 0.48767 0.49665 0.51623 0.52673 0.53915 0.54780 0.54987 0.56003 0.56403 0.58154 0.59861 0.62625 0.63003 0.64859 0.66226 0.68606 0.69679 0.70103 0.71769 0.73801 0.74487 0.75474 0.76003 0.76766 0.77890 0.80823 0.81818 0.82467 0.84547 0.85968 0.87047 0.88282 0.88710 0.90038 0.90624 0.93260 0.96057 0.99087 1.03433 1.06416 1.07243 1.10800 1.11790 1.14835 1.19012 1.23309 1.26784 1.29497 1.31887 1.34533 1.40551 1.47439 1.55846 1.63654 1.64955 1.71057 1.72841 22.27142 22.31777 22.38130 22.38914 22.51017 22.53245 22.59180 22.62483 22.68329 31.32605 31.38867 31.43966 31.50246 41.44335 41.47031 41.50232 41.51014 41.54083 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|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 -18.88210 -18.80689 -18.80499 -18.78735 -18.78575 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13241 0.85921 0.96221 0.89009 0.98731 1.22139 1.20754 0.17817 0.43402 0.34807 1.13255 0.85913 0.98111 0.84766 1.08510 1.22065 1.06338 0.23856 0.39695 0.36455 1.13253 0.85915 0.97645 0.85513 1.24625 1.07639 1.05679 0.38563 0.27281 0.36277 1.13279 0.85881 0.99253 0.93588 1.04103 1.06213 1.17430 0.28049 0.37571 0.35727 1.13279 0.85878 0.99460 0.93438 1.37375 1.03290 0.86898 0.45068 0.35946 0.18877 1.15925 0.83103 0.83143 0.70086 0.90710 1.00593 1.13746 0.09486 0.17397 0.35471 1.15918 0.83108 0.83117 0.72367 0.97494 1.02681 1.11734 0.14714 0.19226 0.40783 1.15993 0.83006 0.89796 0.81822 0.81283 0.95377 1.08836 -0.06890 0.27848 0.27101 1.15960 0.83055 0.89036 0.63034 0.98199 0.98627 0.96173 0.13460 0.29730 0.07651 1.17427 0.81421 0.74065 0.64414 0.80769 0.91202 0.94436 0.05208 0.14979 0.20143 1.17445 0.81396 0.77662 0.37252 0.87510 0.77271 0.89673 -0.04223 0.17396 0.08978 1.17455 0.81419 0.79408 0.22222 0.90335 0.82116 0.75573 0.07387 0.11707 0.14356 1.17447 0.81445 0.79470 0.11299 0.83917 0.85232 0.80795 0.10004 0.08832 0.13376 1.17448 0.81386 0.77799 0.39089 0.82671 0.84574 0.84867 -0.13351 0.19630 -0.02946 1.17434 0.81415 0.75530 0.52941 0.90675 0.79206 0.92947 0.06100 0.22120 0.12412 1.17415 0.81431 0.72515 0.70941 0.95689 0.94815 0.84580 0.20966 0.22166 0.13496 1.17434 0.81409 0.77907 0.24691 0.74175 0.92047 0.87757 -0.06553 0.19228 0.04503 1.17437 0.81416 0.75890 0.51338 0.93011 0.77641 0.91361 0.07968 0.21759 0.12691 0.50619 0.21593 0.50242 0.21409 0.47958 0.15911 0.50610 0.20400 0.49685 0.20262 0.50532 0.25993 0.50548 0.22607 0.50396 0.20047 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 N N C C C C C C C C C H H H H H H H H -0.220421 -0.189628 -0.223903 -0.210925 -0.195100 -0.196607 -0.411414 -0.041709 0.050749 -0.440627 0.096396 0.180211 0.281832 0.288331 -0.307806 -0.740137 0.274020 -0.305131 0.277884 0.283496 0.361301 0.289898 0.300530 0.234748 0.268448 0.295566 0.00000 1.52695023e+00 5.22770380e-01 -8.35071843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8811 1.3287 -2.1225 4.6189 -145.6726 -104.6145 -99.1859 -7.0185 15.7359 0.8654 -29.1816 11.8765 17.3051 -7.0185 15.7359 0.8654 97.7910 53.7439 0.9096 -1.6538 -34.7044 -1.3424 5.0412 20.0885 5.3602 2.4261 -9938.4487 -467.2854 -613.7747 -347.9390 651.8597 115.3570 129.8413 237.9934 107.0366 -1261.4231 -1425.4449 -184.7293 74.0754 50.6393 8.5545 0 -941.6392053 5.785E-9 1.279E-4 -21.6957928,8.8298778,12.865915,-5.21807,11.6992582,0.6433773 C01 [X(C9H8N4O5)] 1.5269502 0.5227704 -0.8350718 @ 0.000069214 -0.000038584 -0.000094153 -0.000289613 -0.000073971 0.000025829 0.000068395 0.000076669 0.000027374 0.000075294 -0.000000495 0.000020849 0.000029618 0.000034763 -0.000083152 0.000491609 -0.000026522 0.000162522 0.000092801 -0.000149993 0.000023593 -0.000317422 0.000042288 -0.000239560 -0.000155446 -0.000015557 0.000057854 -0.000227101 0.000043388 0.000098399 0.000079257 0.000002862 0.000208509 0.000493393 0.000148168 -0.000090558 -0.000405172 -0.000089777 -0.000024496 0.000016073 0.000073336 -0.000035331 -0.000093760 -0.000069380 -0.000031706 0.000031354 0.000055804 -0.000041364 -0.000100205 -0.000042001 0.000115456 0.000124681 0.000086969 -0.000070104 -0.000021489 -0.000024736 -0.000046829 0.000064489 -0.000007904 -0.000025349 0.000019665 0.000042370 -0.000010271 0.000023901 -0.000021688 -0.000005285 -0.000020890 -0.000007726 0.000004277 -0.000031602 -0.000026862 0.000029937 0.000016832 -0.000014665 0.000020137 -0.000033874 0.000003243 0.000003420 244.12009999999987 AuxInfo=1/0/N:16,15,18,10,11,14,12,17,13,7,8,6,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:26OO1O1O1O1NNN2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s8;s2s7s10;s3s6s7;s1s11;s14;s11;s1s9;s15s17;s10;s10;s7;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000228590 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8N4O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.12009999999987 0 1 AuxInfo=1/0/N:16,15,18,10,11,14,12,17,13,7,8,6,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:26OO1O1O1O1NNN2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s8;s2s7s10;s3s6s7;s1s11;s14;s11;s1s9;s15s17;s10;s10;s7;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2021.inp" -scrdir="/scratch/" chk=000228590-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 000228590 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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| 0.000530 0.000130 0.020510 0.005348 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.021891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.0355038804 196 464 196 65 65 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 0 244.12009999999987 AuxInfo=1/0/N:16,15,18,10,11,14,12,17,13,7,8,6,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:26OO1O1O1O1NNN2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s8;s2s7s10;s3s6s7;s1s11;s14;s11;s1s9;s15s17;s10;s10;s7;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.369189 0.000000 5.180524 4.715457 0.000000 3.581023 11.697192 8.594508 0.000000 2.713830 11.012455 7.513394 2.302800 0.000000 4.794557 3.591166 2.407316 8.188305 7.444760 0.000000 6.790268 2.375678 2.390184 10.249225 9.340300 2.257787 0.000000 3.607763 4.844204 3.055307 6.860081 6.313442 1.401333 3.603090 0.000000 2.425587 10.734673 7.489153 1.299683 1.292498 7.178888 9.194916 5.914402 0.000000 5.995808 2.505413 3.604866 9.236134 8.668008 1.478185 2.336802 2.447692 8.308902 0.000000 2.448917 5.934045 3.152601 5.921329 5.100495 2.350455 4.382458 1.333266 4.853688 3.629532 0.000000 7.163729 1.249792 3.566481 10.528218 9.803505 2.370549 1.402847 3.671732 9.543143 1.537230 4.719246 0.000000 5.424309 3.575544 1.250685 8.891066 7.949615 1.419781 1.426205 2.521320 7.819053 2.394344 3.075210 2.373806 0.000000 1.411856 7.167223 4.405980 4.551702 4.096876 3.637567 5.735879 2.327883 3.592992 4.748837 1.460726 5.981972 4.432327 0.000000 2.297293 7.647157 5.366542 4.271856 4.554693 4.352614 6.474221 2.956363 3.673903 5.198655 2.633168 6.537438 5.278533 1.403359 0.000000 2.842255 6.286748 2.923779 6.399370 5.038548 2.931184 4.467605 2.553629 5.176187 4.306875 1.509154 5.078983 3.159560 2.563635 3.933334 0.000000 1.396009 9.398916 6.378652 2.317966 2.349195 5.872902 7.940756 4.559364 1.434922 6.955925 3.608112 8.219925 6.594971 2.239147 2.257080 4.223478 0.000000 2.301487 9.062161 6.514705 2.915697 3.687985 5.706407 7.824223 4.312485 2.572719 6.599914 3.732225 7.941851 6.568171 2.284255 1.429354 4.765537 1.393474 0.000000 6.160865 2.851456 4.386340 9.348808 8.749114 2.147735 3.125132 2.887493 8.421500 1.102713 3.930276 2.186627 3.199785 4.994664 5.464438 4.525280 7.112571 6.801679 0.000000 6.194357 2.912536 4.196929 9.194213 8.897866 2.138512 3.056292 2.651519 8.385033 1.105171 3.972441 2.191958 3.083062 4.840326 4.989945 4.939806 6.977865 6.408520 1.793157 0.000000 7.555134 2.738353 2.705179 11.026558 10.026917 3.230872 1.021253 4.539536 9.947854 3.329548 5.209964 2.152009 2.143958 6.572278 7.352466 5.121869 8.736162 8.675372 4.074615 3.993820 0.000000 3.340174 7.166936 5.445914 5.179149 5.634396 4.181821 6.232655 2.864871 4.707312 4.782848 3.036630 6.138735 5.187700 2.211611 1.086609 4.497886 3.315366 2.263497 5.108052 4.365200 7.136130 0.000000 3.337610 6.470342 2.367363 6.770406 5.347541 3.266086 4.375324 3.078181 5.550811 4.723769 2.164282 5.251444 3.029378 3.134712 4.443126 1.103631 4.671894 5.239939 5.138558 5.341353 4.859616 4.982698 0.000000 3.807811 5.643463 2.903039 7.350889 5.947414 2.670497 3.959765 2.756503 6.127785 3.877858 2.151684 4.507369 2.868438 3.413433 4.716118 1.104758 5.174698 5.651632 3.953509 4.702055 4.602354 5.146521 1.773987 0.000000 2.397410 7.290856 3.967817 5.768333 4.177129 3.944239 5.541886 3.382416 4.496039 5.252193 2.157104 6.104615 4.256654 2.666809 4.057139 1.100798 3.771770 4.587690 5.334388 5.859747 6.183072 4.821845 1.792653 1.804539 0.000000 3.343203 9.855475 7.487893 2.819543 4.228939 6.621320 8.729914 5.223710 2.971147 7.407667 4.769807 8.777499 7.515698 3.342861 2.269142 5.849145 2.209643 1.086655 7.603932 7.096985 9.590170 2.767311 6.304116 6.724367 5.664287 0.000000 C9H8N4O5 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 0 244.12009999999987 AuxInfo=1/0/N:16,15,18,10,11,14,12,17,13,7,8,6,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:26OO1O1O1O1NNN2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s8;s2s7s10;s3s6s7;s1s11;s14;s11;s1s9;s15s17;s10;s10;s7;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4618624 0.1534329 0.1440022 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= 6531 LenP2D= 21658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.74D-03 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -941.110262093101 -941.126605188289 -0.016343095187 -938.915094538445 2.211510649843 -941.090080642214 -2.174986103768 -941.028893069999 0.061187572215 -941.590610856155 -0.561717786156 -941.605716500456 -0.015105644301 -941.633083486677 -0.027366986221 -941.638795544508 -0.005712057830 -941.638983893825 -0.000188349318 -941.639191762012 -0.000207868186 -941.639218492781 -0.000026730769 -941.639252146403 -0.000033653622 -941.639262456030 -0.000010309627 -941.639182528065 0.000079927965 -941.639179354451 0.000003173614 -941.639183140401 -0.000003785950 -941.639183043820 0.000000096581 -941.639183239161 -0.000000195341 -941.639183282644 -0.000000043483 -941.639183286921 -0.000000004276 -941.639183287554 -0.000000000633 -941.639183287565 -0.000000000011 -941.639183287564 0.000000000001 -941.639183288 24 9.377085267116e+02 -4.682884552915e+03 1.563501339035e+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=190201026. 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= 1.05D-14 1.23D-09 XBig12= 1.64D+03 3.47D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 6.69D+02 6.38D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.81D+00 1.34D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 2.65D-03 6.03D-03. 71 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 6.05D-07 9.89D-05. 21 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 6.68D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 1.61D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.726 -5.587 136.426 -1.807 -3.750 79.173 696.666 -36.829 337.147 -7.548 -21.297 148.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.200S 2017-12-14T10:17:12.000+01:00 -18.88211 -18.80689 -18.80498 -18.78735 -18.78575 -14.22446 -14.10772 -14.08264 -14.07526 -10.07481 -10.05555 -10.03741 -10.01583 -10.00130 -9.98642 -9.96504 -9.95622 -9.91743 -1.11954 -1.07397 -1.02785 -0.99523 -0.96369 -0.96005 -0.91130 -0.83135 -0.79087 -0.77298 -0.72295 -0.69874 -0.66771 -0.63393 -0.60484 -0.59634 -0.55020 -0.53661 -0.51896 -0.50320 -0.49214 -0.48887 -0.46880 -0.45113 -0.44649 -0.44343 -0.43913 -0.41683 -0.41468 -0.41399 -0.40691 -0.39695 -0.39424 -0.38164 -0.37268 -0.36415 -0.33261 -0.30676 -0.29963 -0.28141 -0.27394 -0.27087 -0.26401 -0.25740 -0.24759 -0.24524 -0.22523 -0.15337 -0.10755 -0.08622 -0.03238 -0.02797 0.00741 0.01867 0.03711 0.05010 0.06595 0.07368 0.07555 0.08750 0.09790 0.10464 0.10700 0.11395 0.12675 0.13679 0.14454 0.15340 0.16502 0.17170 0.17321 0.18089 0.19304 0.20055 0.21437 0.22706 0.23261 0.24327 0.24386 0.25172 0.25982 0.26929 0.27317 0.28264 0.29654 0.30256 0.30358 0.30429 0.31733 0.32316 0.33071 0.33371 0.33893 0.36602 0.37492 0.38387 0.38890 0.40927 0.41514 0.42433 0.43127 0.45641 0.46448 0.48767 0.49666 0.51624 0.52673 0.53915 0.54780 0.54988 0.56004 0.56404 0.58152 0.59864 0.62626 0.63005 0.64859 0.66225 0.68608 0.69680 0.70103 0.71769 0.73801 0.74485 0.75474 0.76001 0.76767 0.77890 0.80822 0.81818 0.82468 0.84547 0.85967 0.87047 0.88282 0.88709 0.90036 0.90623 0.93260 0.96056 0.99084 1.03431 1.06416 1.07243 1.10801 1.11786 1.14836 1.19011 1.23308 1.26785 1.29501 1.31889 1.34535 1.40554 1.47442 1.55847 1.63656 1.64959 1.71057 1.72841 22.27142 22.31778 22.38130 22.38914 22.51017 22.53245 22.59181 22.62484 22.68329 31.32605 31.38867 31.43966 31.50247 41.44336 41.47030 41.50232 41.51015 41.54084 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 N N C C C C C C C C C H H H H H H H H -0.220417 -0.189644 -0.223987 -0.210921 -0.195095 -0.196755 -0.411530 -0.041745 0.050727 -0.440559 0.096497 0.180226 0.282104 0.288308 -0.307809 -0.740056 0.274062 -0.305182 0.277880 0.283487 0.361299 0.289910 0.300494 0.234699 0.268417 0.295591 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 N N C C C C C C C C C -0.220417 -0.189644 -0.223987 -0.210921 -0.195095 -0.196755 -0.050232 -0.041745 0.050727 0.120808 0.096497 0.180226 0.282104 0.288308 -0.017899 0.063554 0.274062 -0.009592 0.00000 1.56019326e+00 -9.30999679e-01 -3.41982055e-02 3.30725993e+02 -5.58685306e+00 1.36426106e+02 -1.80666960e+00 -3.75007516e+00 7.91733105e+01 -9.1915 -3.1654 -2.7107 -0.0006 -0.0003 0.0004 29.6588 41.3986 49.6997 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 29.6462 41.3584 49.6572 73.8097 100.9771 138.3702 146.1046 162.5807 176.6002 189.6587 214.6250 236.8239 267.9024 308.3437 345.4403 373.6319 438.8274 447.4701 509.7901 521.1016 531.6650 564.6057 567.0907 604.1991 649.8704 655.3130 663.9134 682.8050 697.4595 734.2510 750.9524 779.6274 829.7422 877.9243 900.9466 914.0671 921.3450 985.8905 993.1304 1018.2009 1043.0196 1083.9173 1104.4633 1140.9054 1150.0887 1172.8527 1188.0026 1206.1755 1250.5647 1266.9415 1303.5106 1309.8018 1329.9583 1345.8350 1369.7783 1400.6825 1443.6824 1451.9564 1458.0679 1494.8600 1532.5032 1563.2329 1679.9665 1707.0845 2999.3787 3019.0679 3083.5501 3085.4910 3119.6633 3245.6989 3262.5603 3577.3020 8.3678 8.2111 7.0780 8.0401 6.3043 5.2578 5.3307 4.0456 3.7908 1.4734 5.3167 4.9157 6.4361 3.4451 9.6816 10.3483 9.2820 5.0183 4.5654 4.9953 2.2875 5.3528 5.2138 9.1031 2.9635 2.5246 4.5867 8.2108 3.6678 11.4437 4.4220 5.6485 1.3144 3.9368 6.8842 1.3878 6.4078 2.0312 2.1120 1.2449 1.5602 2.6726 4.6093 6.4895 1.3780 4.1111 2.7211 2.6826 6.3347 5.9166 2.3666 2.7691 1.9566 9.5216 4.6296 1.2099 1.2624 1.0780 1.1345 3.7890 6.1362 7.3976 7.9197 11.9805 1.0365 1.0601 1.1034 1.0971 1.1002 1.0946 1.1049 1.0803 0.0043 0.0083 0.0103 0.0258 0.0379 0.0593 0.0670 0.0630 0.0697 0.0312 0.1443 0.1624 0.2722 0.1930 0.6807 0.8512 1.0531 0.5920 0.6991 0.7992 0.3810 1.0054 0.9879 1.9579 0.7374 0.6388 1.1912 2.2554 1.0512 3.6350 1.4693 2.0228 0.5332 1.7878 3.2923 0.6832 3.2048 1.1632 1.2273 0.7604 1.0000 1.8500 3.3127 4.9769 1.0739 3.3319 2.2627 2.2995 5.8370 5.5955 2.3692 2.7990 2.0390 10.1612 5.1179 1.3986 1.5502 1.3390 1.4211 4.9885 8.4909 10.6510 13.1692 20.5701 5.4939 5.6929 6.1811 6.1541 6.3089 6.7942 6.9295 8.1454 3.1768 0.2818 2.2544 0.6255 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