Gaussian 09 GINC-KIMIK2032 CBGUSER 000000951 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:23OOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s1;s4;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3201.inp" -scrdir="/scratch/" chk=000000951.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 5 19 10 22 12 23 7 20 21 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1.434 0.9721 1.3624 0.9731 1.3622 0.9725 1.4611 1.019 1.0194 1.4913 1.5417 1.0975 1.3949 1.3949 1.0955 1.096 1.3948 1.0869 1.3948 1.0868 1.3948 1.3948 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 12 7 7 20 1 1 1 6 6 7 5 5 8 4 4 4 5 5 14 6 6 10 6 6 11 2 2 8 9 9 12 3 3 10 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 22 23 20 21 21 6 7 13 7 13 13 8 9 9 5 14 15 14 15 15 10 16 16 11 17 17 8 12 12 12 18 18 10 11 11 107.434 108.3118 109.0089 109.7196 109.2212 105.9769 109.0674 109.3207 106.7755 112.2636 110.0951 109.1637 120.0082 119.9939 119.9979 111.5744 107.2059 109.1033 111.1981 109.9888 107.6416 119.9982 120.889 119.1083 120.0037 120.901 119.0953 119.4521 120.5474 120.0005 119.9953 119.2402 120.7645 120.5552 119.4403 120.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 22 22 23 23 20 20 20 21 21 21 1 1 7 7 13 13 1 1 1 6 6 6 13 13 13 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 2 2 8 8 9 9 18 18 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 10 10 12 12 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 7 13 8 12 10 11 5 14 15 5 14 15 8 9 8 9 8 9 4 14 15 4 14 15 4 14 15 10 16 10 16 11 17 11 17 2 12 2 12 12 18 12 18 3 11 3 11 3 10 3 10 170.7218 -66.1873 51.7828 179.977 0.029 179.9921 0.0103 -64.7643 57.2072 173.5027 179.4741 -58.5545 57.741 63.5461 -116.4082 -57.7703 122.2754 -179.6058 0.44 58.9777 -60.6612 -179.8028 -179.8512 60.5099 -58.6317 -57.4862 -177.1251 63.7333 -179.9591 -0.7418 -0.0048 179.2124 179.9544 -0.0369 0.0001 -179.9912 -179.9438 0.0044 0.825 -179.2268 0.005 -179.9971 179.9964 -0.0057 -0.0333 179.9484 -179.981 0.0007 179.9765 -0.0054 -0.0213 179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4162 LenP2D= 14596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.48D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00213 0.00397 0.01670 0.01955 0.02151 0.02157 0.02158 0.02161 0.02163 0.02164 0.02168 0.02184 0.02190 0.02235 0.02682 0.04985 0.05335 0.05910 0.06199 0.08088 0.09093 0.12743 0.14965 0.15837 0.15983 0.16034 0.16158 0.16973 0.17587 0.18212 0.19195 0.20793 0.22127 0.23336 0.24161 0.24501 0.24926 0.25901 0.27349 0.31856 0.32829 0.34153 0.34276 0.34472 0.35171 0.35194 0.35362 0.39419 0.41278 0.42528 0.42898 0.44403 0.45004 0.45802 0.46633 0.47023 0.47469 0.52098 0.52375 0.52737 0.53617 0.58643 RFO step: Lambda=-4.70859760D-08. 1 2 3 0.00189454 0.00000167 0.00000000 0.00000107 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.75245 1.90973 2.64518 1.87751 2.68000 1.86418 2.80301 1.93345 1.93751 2.87251 2.96071 2.10757 2.67504 2.67643 2.08748 2.09763 2.65595 2.06510 2.67502 2.07172 2.68522 2.65712 2.07412 1.79333 1.89602 1.95149 2.00809 2.00176 1.95322 1.93462 1.87333 1.91894 1.94406 1.90291 1.88936 2.09636 2.09537 2.09074 1.88902 1.88436 1.99529 1.88755 1.92122 1.88347 2.09379 2.09018 2.09872 2.10267 2.09662 2.08380 2.09759 2.09275 2.09283 2.08145 2.10080 2.10090 1.98965 2.18864 2.10485 -2.64760 -0.52102 1.53038 -3.12171 0.01387 -3.10159 0.02966 -2.55828 -0.51895 1.57709 1.42215 -2.82171 -0.72567 0.43089 -2.75141 -1.65372 1.44717 2.54558 -0.63672 0.75236 -1.28490 2.94446 2.87303 0.83576 -1.21806 -1.31823 2.92769 0.87386 3.09374 -0.08160 -0.00726 3.10059 -3.09114 0.06567 0.00988 -3.11650 3.13526 -0.00032 0.02759 -3.10799 -0.00482 -3.13749 3.12167 -0.01100 0.00162 -3.13017 3.13722 0.00542 -3.13345 -0.00283 -0.00078 3.12983 -0.00005 0.00004 0.00006 0.00003 0.00007 -0.00001 0.00005 0.00002 0.00001 0.00000 0.00005 0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 0.00006 0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00008 -0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00007 0.00002 0.00012 -0.00013 0.00002 -0.00003 0.00002 0.00003 0.00000 -0.00005 0.00004 -0.00004 0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00003 0.00006 -0.00002 -0.00005 0.00018 -0.00014 0.00004 -0.00010 0.00006 0.00006 -0.00006 0.00000 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00004 -0.00004 0.00003 -0.00001 0.00003 -0.00052 -0.00061 -0.00086 -0.00091 -0.00096 -0.00089 -0.00094 -0.00099 0.00255 0.00241 0.00254 0.00240 0.00253 0.00239 0.00019 0.00024 0.00024 0.00017 0.00022 0.00022 0.00013 0.00017 0.00018 -0.00012 -0.00032 0.00003 -0.00017 0.00013 0.00014 -0.00002 0.00000 -0.00002 -0.00005 0.00018 0.00014 0.00004 0.00006 0.00002 0.00005 -0.00005 0.00003 -0.00001 0.00007 0.00003 -0.00006 0.00001 -0.00009 -0.00015 0.00007 0.00006 0.00002 0.00007 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00013 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00011 -0.00003 -0.00005 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00008 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00003 -0.00003 0.00008 -0.00005 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00005 -0.00001 0.00006 -0.00004 0.00001 0.00004 0.00028 0.00020 0.00023 0.00000 0.00000 -0.00013 -0.00015 0.00114 0.00117 0.00120 0.00103 0.00106 0.00108 0.00055 0.00058 0.00060 0.00062 0.00065 0.00067 -0.00055 -0.00060 -0.00063 -0.00059 -0.00063 -0.00066 -0.00064 -0.00068 -0.00071 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00006 0.00009 0.00012 0.00007 0.00011 -0.00001 0.00005 0.00002 0.00001 0.00000 0.00016 -0.00001 0.00006 -0.00010 -0.00004 -0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00005 -0.00004 -0.00003 -0.00012 -0.00009 -0.00002 0.00016 -0.00008 0.00004 -0.00002 0.00001 0.00010 -0.00007 -0.00006 0.00003 -0.00006 0.00000 0.00005 0.00004 -0.00001 -0.00006 -0.00002 0.00004 0.00001 -0.00007 0.00026 -0.00019 0.00005 -0.00013 0.00008 0.00008 -0.00009 0.00001 -0.00009 0.00001 0.00008 -0.00010 0.00003 0.00006 0.00024 0.00015 0.00026 -0.00001 0.00003 -0.00065 -0.00076 0.00028 0.00026 0.00024 0.00013 0.00012 0.00009 0.00310 0.00298 0.00314 0.00302 0.00318 0.00306 -0.00037 -0.00036 -0.00038 -0.00042 -0.00042 -0.00044 -0.00051 -0.00051 -0.00053 -0.00013 -0.00030 0.00000 -0.00018 0.00013 0.00011 0.00001 -0.00002 0.00001 -0.00003 0.00018 0.00014 0.00002 0.00006 0.00005 0.00008 -0.00008 0.00003 -0.00004 0.00007 0.00006 -0.00006 0.00003 -0.00009 2.75239 1.90982 2.64530 1.87758 2.68011 1.86416 2.80306 1.93347 1.93752 2.87251 2.96087 2.10756 2.67509 2.67633 2.08744 2.09762 2.65594 2.06509 2.67507 2.07172 2.68527 2.65708 2.07409 1.79321 1.89593 1.95146 2.00826 2.00168 1.95326 1.93460 1.87334 1.91904 1.94400 1.90285 1.88939 2.09630 2.09538 2.09079 1.88906 1.88435 1.99523 1.88753 1.92126 1.88348 2.09371 2.09044 2.09853 2.10272 2.09650 2.08387 2.09767 2.09266 2.09284 2.08135 2.10081 2.10098 1.98955 2.18867 2.10492 -2.64736 -0.52086 1.53064 -3.12171 0.01390 -3.10224 0.02889 -2.55800 -0.51868 1.57732 1.42228 -2.82159 -0.72558 0.43400 -2.74842 -1.65058 1.45019 2.54876 -0.63366 0.75200 -1.28526 2.94408 2.87261 0.83535 -1.21850 -1.31874 2.92718 0.87334 3.09361 -0.08191 -0.00726 3.10040 -3.09101 0.06578 0.00989 -3.11651 3.13527 -0.00035 0.02776 -3.10785 -0.00480 -3.13743 3.12172 -0.01092 0.00154 -3.13015 3.13717 0.00548 -3.13338 -0.00289 -0.00075 3.12974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.006050 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.813467e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 5 19 10 22 12 23 7 20 21 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1.4565 1.0106 1.3998 0.9935 1.4182 0.9865 1.4833 1.0231 1.0253 1.5201 1.5667 1.1153 1.4156 1.4163 1.1046 1.11 1.4055 1.0928 1.4156 1.0963 1.421 1.4061 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 10 12 7 7 20 1 1 1 6 6 7 5 5 8 4 4 4 5 5 14 6 6 10 6 6 11 2 2 8 9 9 12 3 3 10 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 22 23 20 21 21 6 7 13 7 13 13 8 9 9 5 14 15 14 15 15 10 16 16 11 17 17 8 12 12 12 18 18 10 11 11 102.75 108.6338 111.8119 115.0553 114.6926 111.9112 110.8455 107.3338 109.947 111.3866 109.0287 108.2522 120.1123 120.056 119.7907 108.2327 107.9659 114.3216 108.1487 110.0778 107.9147 119.9653 119.7586 120.2477 120.4739 120.1277 119.3927 120.1832 119.9057 119.9103 119.2583 120.3669 120.3729 113.9984 125.3999 120.5991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 22 22 23 23 20 20 20 21 21 21 1 1 7 7 13 13 1 1 1 6 6 6 13 13 13 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 2 2 8 8 9 9 18 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 10 10 12 12 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 7 13 8 12 10 11 5 14 15 5 14 15 8 9 8 9 8 9 4 14 15 4 14 15 4 14 15 10 16 10 16 11 17 11 17 2 12 2 12 12 18 12 18 3 11 3 11 3 10 3 -151.6961 -29.8521 87.6844 -178.8606 0.7947 -177.7082 1.6992 -146.5784 -29.7335 90.3605 81.483 -161.672 -41.578 24.6883 -157.644 -94.7512 82.9166 145.851 -36.4812 43.1073 -73.6196 168.705 164.6126 47.8857 -69.7897 -75.529 167.7441 50.0687 177.2583 -4.6755 -0.4157 177.6505 -177.1092 3.7627 0.5661 -178.562 179.6372 -0.0181 1.5805 -178.0748 -0.2762 -179.7647 178.8584 -0.6302 0.093 -179.3458 179.7492 0.3105 -179.5333 -0.1623 -0.0448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:23OOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s1;s4;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.193984 0.000000 6.260878 2.779731 0.000000 2.881322 6.618777 7.817915 0.000000 1.433952 4.881160 5.643077 2.483602 0.000000 2.382716 3.655445 4.151793 3.806818 1.491290 0.000000 2.428169 5.246728 6.390623 1.461088 1.541722 2.518532 0.000000 2.983092 2.381258 3.663844 4.423041 2.500080 1.394898 3.057149 0.000000 3.436917 4.152005 3.655076 4.814589 2.499867 1.394859 3.608851 2.415975 0.000000 4.272600 1.362388 2.394328 5.772529 3.781756 2.415953 4.362265 1.394830 2.789659 0.000000 4.600938 3.664028 2.380955 6.077785 3.781643 2.415979 4.765232 2.789751 1.394821 2.415968 0.000000 4.938574 2.394413 1.362182 6.481472 4.280943 2.789654 5.070447 2.415902 2.415868 1.394807 1.394849 0.000000 2.041834 5.759564 6.105406 2.712290 1.097472 2.133783 2.166151 3.405207 2.571800 4.549518 3.964474 4.770596 0.000000 2.709062 4.716429 6.303398 2.069260 2.190536 2.797203 1.095497 2.802335 4.074360 4.081348 5.040352 5.043093 3.084498 0.000000 3.375726 5.387780 6.260227 2.093848 2.175636 2.764591 1.096015 3.352712 3.569683 4.465096 4.630299 5.003606 2.524597 1.768933 0.000000 2.896403 2.604279 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85948 0.94370 0.91488 1.05565 1.30630 1.09632 0.27900 0.50134 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0.16031 0.51240 0.24661 0.50880 0.21826 0.48636 0.13604 0.48700 0.14068 -0.4755 -1.5229 -1.5786 2.2444 -53.8987 -67.1562 -74.7958 13.1368 1.3400 -1.6674 11.3849 -1.8727 -9.5122 13.1368 1.3400 -1.6674 -39.9846 -20.5436 -4.0782 -14.3634 15.4259 7.7507 2.2909 2.9261 -1.6933 -11.7268 -2165.0503 -530.2954 -233.0453 217.5469 86.8036 17.1032 3.4560 -8.7288 -2.5703 -403.8037 -406.9796 -135.2188 -29.0451 7.6271 0.6945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:23OOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s1;s4;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042416 0.000000 6.406083 2.696895 0.000000 2.670759 6.847246 7.856046 0.000000 1.456536 4.975512 5.752703 2.471642 0.000000 2.451086 3.723847 4.234047 3.810003 1.520066 0.000000 2.436384 5.710581 6.454790 1.483287 1.566738 2.549937 0.000000 2.806772 2.431648 3.688073 4.571444 2.544306 1.415568 3.431107 0.000000 3.740595 4.220975 3.773592 4.691602 2.544220 1.416308 3.321763 2.449886 0.000000 4.199881 1.399767 2.381094 5.882002 3.834766 2.442668 4.630222 1.405471 2.821272 0.000000 4.887361 3.729458 2.509710 5.987310 3.848334 2.458304 4.561195 2.837543 1.415560 2.455660 0.000000 5.061436 2.441682 1.418195 6.482271 4.340270 2.821068 5.089801 2.446665 2.434439 1.420959 1.406085 0.000000 2.115113 5.784212 6.240635 2.832995 1.115277 2.158684 2.189304 3.387655 2.694405 4.559962 4.084510 4.832864 0.000000 2.776657 5.167550 6.120783 2.105037 2.180156 2.681296 1.104646 3.150157 3.562223 4.246315 4.571008 4.844756 3.082978 0.000000 3.396448 6.182541 6.478070 2.188264 2.209267 2.886392 1.110016 3.976061 3.171305 4.987083 4.382309 5.148835 2.463312 1.790733 0.000000 2.441477 2.673143 4.552461 4.417536 2.746642 2.175705 3.559812 1.092805 3.438799 2.171858 3.929957 3.439780 3.702015 3.182216 4.347599 0.000000 4.106755 5.317073 4.674887 4.636458 2.753511 2.183235 3.370510 3.444639 1.096308 3.917442 2.174630 3.425526 2.506882 3.874017 2.946679 4.346100 0.000000 5.864760 4.616747 2.790424 6.781349 4.728695 3.453666 5.352673 3.935095 2.186177 3.451758 1.097577 2.177705 4.797445 5.431326 4.987817 5.027416 2.508519 0.000000 1.010584 5.854546 7.263829 1.962834 1.947432 3.222686 2.293052 3.642229 4.454363 5.047156 5.674321 5.908304 2.496179 2.688393 3.323017 3.201971 4.686908 6.621810 0.000000 3.410782 7.249907 8.385751 1.023137 3.341908 4.540865 2.128929 5.132294 5.446715 6.396046 6.661720 7.061995 3.827611 2.316731 2.743842 4.881303 5.450847 7.465039 2.618868 0.000000 3.209956 7.639737 8.462971 1.025285 2.905195 4.332514 2.126492 5.279974 5.036526 6.586830 6.404533 7.063739 2.869018 2.983833 2.468248 5.211928 4.767611 7.103100 2.517727 1.697331 0.000000 5.951478 0.993538 2.142871 7.698490 5.763012 4.400793 6.484564 3.244153 4.630434 1.958363 3.843902 2.443028 6.504029 5.947215 6.844671 3.633610 5.707051 4.553068 6.783640 8.108846 8.467278 0.000000 7.048276 3.681170 0.986480 8.365971 6.252481 4.747349 6.925644 4.438875 4.007471 3.237583 2.609607 2.006006 6.614893 6.674430 6.804999 5.382927 4.744164 2.476910 7.899109 8.928639 8.897779 3.102956 0.000000 2.0628504 0.4747300 0.4174920 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4157 LenP2D= 14519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.29D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.844955497041 -590.895091671993 -0.050136174952 -591.077577571859 -0.182485899866 -591.089934127740 -0.012356555881 -591.096705543516 -0.006771415776 -591.097906435917 -0.001200892401 -591.097928549835 -0.000022113917 -591.097932333915 -0.000003784080 -591.097886141987 0.000046191928 -591.097886141014 0.000000000973 -591.097886329446 -0.000000188432 -591.097886386434 -0.000000056988 -591.097886389938 -0.000000003503 -591.097886390003 -0.000000000065 -591.097886390011 -0.000000000008 -591.097886390013 -0.000000000002 -591.097886390 16 5.892357886528e+02 -2.784396094238e+03 9.035605075358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87084611e-01 -5.99173338e-01 -6.21050714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008045764 0.016513185 0.024998249 -0.002615896 0.026494939 0.001509939 -0.032871592 0.023250867 -0.001226908 0.013029548 -0.006200600 0.000372054 0.005816664 -0.002550449 -0.018698412 0.008746778 -0.001385608 0.001094525 -0.004641271 -0.000989910 -0.004157649 -0.000760242 0.007143480 0.000214601 -0.000146729 -0.010787834 -0.001139865 0.011219714 -0.003140126 0.000845935 0.006062158 -0.004675534 -0.000290412 0.022371915 -0.024504173 0.000115573 0.001400974 -0.008577431 -0.008680480 -0.016782370 0.008205677 0.002453318 -0.002399586 -0.003912885 -0.004110596 0.000601541 0.004268672 0.001360609 0.004465005 -0.004190957 0.000547775 -0.005820116 -0.005960967 -0.000850189 0.016556575 -0.003546401 0.007215133 0.004867648 0.002741680 0.010459772 0.008237305 -0.001728722 -0.009346255 -0.018790519 0.002922370 -0.001256895 -0.010501742 -0.009389275 -0.001429821 0.032871592 0.010322897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.124390347922 -591.124406492313 -0.000016144391 -591.124406370373 0.000000121940 -591.124406626124 -0.000000255751 -591.124406632748 -0.000000006624 -591.124406636781 -0.000000004033 -591.124406637030 -0.000000000250 -591.124406637033 -0.000000000003 -591.124406637037 -0.000000000004 -591.124406637 9 5.883420341612e+02 -2.766086172941e+03 8.952158040847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.803291 -18.778148 -18.729690 -14.001053 -9.964055 -9.957868 -9.943523 -9.931720 -9.910167 -9.904477 -9.900091 -9.890749 -0.981935 -0.951894 -0.909542 -0.813724 -0.772272 -0.693213 -0.671495 -0.637649 -0.581153 -0.552853 -0.535085 -0.497047 -0.474950 -0.460338 -0.431006 -0.424733 -0.411036 -0.397212 -0.394918 -0.375705 -0.369659 -0.347189 -0.326209 -0.322807 -0.311700 -0.304987 -0.289523 -0.277744 -0.259773 -0.216762 -0.208219 -0.194636 -0.177864 -0.027839 -0.018276 0.014874 0.044116 0.074368 0.093421 0.100767 0.104914 0.109523 0.124468 0.130899 0.144627 0.157272 0.164610 0.170992 0.176369 0.186775 0.195357 0.206434 0.234871 0.239696 0.258089 0.277951 0.281882 0.302885 0.308343 0.319125 0.334670 0.346988 0.354051 0.356446 0.366981 0.391152 0.398313 0.404938 0.411265 0.416418 0.422851 0.435988 0.445156 0.476054 0.486847 0.492216 0.518899 0.526131 0.552544 0.558937 0.601671 0.615406 0.631037 0.637598 0.654414 0.663745 0.692792 0.714919 0.732003 0.765230 0.774146 0.781799 0.819311 0.859419 0.881170 0.906300 0.934109 0.937644 0.954918 0.959880 0.997345 1.001831 1.005671 1.031335 1.039294 1.103243 1.112711 1.118732 1.140358 1.144894 1.162838 1.274145 1.321242 1.405163 1.451767 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2.178040 3.277292 2.382847 2.280848 2.547828 2.407918 2.446456 2.386947 2.657006 2.456743 2.502389 2.635858 3.139402 3.122861 3.008111 2.988685 2.947999 2.848766 2.800760 3.013723 2.773108 2.700193 3.007529 2.996256 2.800979 2.818642 2.716087 2.705724 2.821094 2.656211 3.112132 2.781223 3.026231 2.950273 4.994403 5.108584 4.924586 57.408500 57.413074 57.405104 57.404085 57.392545 57.387978 57.398408 57.384042 80.073026 105.845942 105.845058 105.848207 5.883420341612D+02 PT1715S 2017-04-11T15:35:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.444972 -0.421902 -0.451371 -0.542567 -0.260512 0.655179 -0.473841 -0.493493 -0.520957 0.182405 -0.388869 0.148319 0.225497 0.221012 0.235477 0.270126 0.239826 0.217388 0.339415 0.240988 0.272934 0.377595 0.372325 0.00000 -9.95787 -9.94352 -9.93172 -9.91017 -9.90448 -9.90009 -9.89075 -0.98193 -0.95189 -0.90954 -0.81372 -0.77227 -0.69321 -0.67149 -0.63765 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85946 0.94217 0.93041 1.10841 1.17019 1.16042 0.32895 0.41073 0.43359 1.13230 0.85945 0.94825 0.90040 1.02938 1.14072 1.28553 0.23412 0.40055 0.50772 1.13226 0.85954 0.93963 0.90130 1.01848 1.15398 1.29255 0.29258 0.38974 0.50898 1.15928 0.83127 0.82532 0.77281 0.91925 0.99422 1.16902 0.18603 0.23534 0.54137 1.17443 0.81403 0.73943 0.60645 0.89197 0.86322 0.79783 0.10221 0.11794 0.06653 1.17438 0.81399 0.75509 0.39910 0.89577 0.89323 0.80225 -0.17497 -0.20753 0.13747 1.17438 0.81425 0.73415 0.62327 0.77579 0.94387 0.89566 0.05737 0.28142 0.15698 1.17431 0.81402 0.74655 0.57009 0.89798 0.92334 0.81492 0.10352 0.22765 0.23036 1.17435 0.81411 0.74580 0.54976 0.90248 0.90858 0.81247 0.13818 0.16167 0.23977 1.17440 0.81398 0.77054 0.31208 0.91596 0.79928 0.83438 -0.01537 0.02738 0.17080 1.17432 0.81415 0.74416 0.52094 0.91587 0.89189 0.82706 0.08032 0.11142 0.25332 1.17438 0.81403 0.76518 0.32916 0.73777 0.94220 0.87140 0.00058 0.04795 0.19156 0.51682 0.28455 0.51308 0.24146 0.51453 0.26776 0.50539 0.19399 0.51593 0.25493 0.51332 0.26982 0.46304 0.16953 0.49852 0.19792 0.49919 0.21192 0.47378 0.14548 0.47995 0.15006 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 O O O N C C C C C C C C H H H H H H H H H H H -0.476667 -0.438418 -0.489053 -0.633910 -0.174026 0.511217 -0.457132 -0.502741 -0.447186 0.196565 -0.333468 0.125786 0.198628 0.245461 0.217709 0.300624 0.229139 0.216860 0.367425 0.303560 0.288897 0.380737 0.369993 0.00000 4.45723572e-01 -1.19782632e+00 -1.70045669e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1329 -3.0446 -4.3221 5.4068 -44.2581 -68.4149 -76.7453 5.9508 -4.7051 -0.3952 18.8813 -5.2754 -13.6059 5.9508 -4.7051 -0.3952 12.6856 -22.1635 -19.5541 -3.2058 -21.2814 -43.6027 -8.5207 -4.3970 -14.4444 -12.3914 -1842.5324 -491.3593 -310.2629 58.3947 -41.8563 15.0099 -73.5329 2.6640 -84.9540 -414.2068 -459.1589 -127.9195 -18.6822 16.2703 9.4395 0 -591.1244066 3.837E-9 2.967E-5 14.0377942,-3.9221626,-10.1156316,4.4242482,-3.4981144,-0.293824 C01 [X(C8H11N1O3)] 0.4457236 -1.1978263 -1.7004567 @ -0.000058662 -0.000031086 -0.000006397 -0.000015097 0.000052490 0.000007279 -0.000077078 -0.000001125 -0.000008489 0.000037273 0.000029427 -0.000001207 0.000012009 0.000034876 0.000077876 -0.000035039 -0.000050257 -0.000030731 -0.000063375 -0.000025866 -0.000044943 0.000040422 0.000025242 0.000008925 0.000037578 0.000026646 0.000030531 0.000039207 -0.000027839 -0.000009547 -0.000058014 -0.000017062 -0.000011225 0.000091796 -0.000008113 0.000004538 -0.000006810 -0.000006455 0.000002110 0.000019144 -0.000017013 0.000005853 0.000017004 0.000005704 0.000001602 -0.000024513 0.000004564 -0.000012490 0.000007161 0.000002040 0.000009911 0.000014197 0.000000890 0.000010994 0.000031936 0.000004767 -0.000021437 0.000018518 0.000008504 -0.000001561 -0.000003784 -0.000014571 0.000004854 -0.000032838 -0.000003974 -0.000016755 0.000008964 0.000008211 0.000000307 158.09049999999996 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:23OOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s1;s4;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000000951 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:23OOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s1;s4;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28965.inp" -scrdir="/scratch/" chk=000000951-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 000000951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000045 0.032469 0.008260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.186219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.4039047017 142 332 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:23OOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s1;s4;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042417 0.000000 6.406083 2.696896 0.000000 2.670759 6.847246 7.856046 0.000000 1.456536 4.975513 5.752704 2.471642 0.000000 2.451086 3.723846 4.234046 3.810004 1.520067 0.000000 2.436383 5.710582 6.454790 1.483287 1.566738 2.549937 0.000000 2.806773 2.431648 3.688073 4.571444 2.544306 1.415567 3.431106 0.000000 3.740595 4.220976 3.773593 4.691602 2.544220 1.416308 3.321763 2.449887 0.000000 4.199881 1.399767 2.381095 5.882002 3.834766 2.442668 4.630221 1.405470 2.821272 0.000000 4.887361 3.729459 2.509710 5.987310 3.848334 2.458304 4.561195 2.837543 1.415560 2.455661 0.000000 5.061436 2.441682 1.418195 6.482271 4.340271 2.821068 5.089801 2.446665 2.434440 1.420960 1.406086 0.000000 2.115112 5.784212 6.240635 2.832994 1.115276 2.158684 2.189303 3.387654 2.694404 4.559962 4.084510 4.832864 0.000000 2.776658 5.167550 6.120783 2.105038 2.180157 2.681296 1.104647 3.150157 3.562223 4.246315 4.571007 4.844756 3.082978 0.000000 3.396448 6.182542 6.478070 2.188264 2.209268 2.886393 1.110017 3.976061 3.171305 4.987083 4.382309 5.148836 2.463312 1.790734 0.000000 2.441477 2.673143 4.552461 4.417536 2.746642 2.175705 3.559812 1.092805 3.438799 2.171857 3.929957 3.439780 3.702014 3.182216 4.347599 0.000000 4.106755 5.317073 4.674886 4.636458 2.753511 2.183235 3.370510 3.444638 1.096306 3.917441 2.174629 3.425525 2.506882 3.874016 2.946679 4.346099 0.000000 5.864760 4.616747 2.790424 6.781349 4.728695 3.453665 5.352672 3.935095 2.186177 3.451758 1.097577 2.177705 4.797444 5.431326 4.987817 5.027416 2.508519 0.000000 1.010584 5.854546 7.263829 1.962833 1.947432 3.222687 2.293052 3.642229 4.454363 5.047156 5.674321 5.908305 2.496179 2.688394 3.323018 3.201971 4.686908 6.621810 0.000000 3.410782 7.249908 8.385751 1.023137 3.341908 4.540866 2.128930 5.132294 5.446715 6.396046 6.661720 7.061995 3.827610 2.316732 2.743843 4.881303 5.450847 7.465039 2.618868 0.000000 3.209956 7.639737 8.462971 1.025284 2.905195 4.332515 2.126492 5.279974 5.036526 6.586829 6.404533 7.063739 2.869018 2.983834 2.468248 5.211927 4.767612 7.103100 2.517726 1.697330 0.000000 5.951478 0.993538 2.142871 7.698489 5.763012 4.400793 6.484564 3.244153 4.630434 1.958363 3.843903 2.443028 6.504028 5.947214 6.844672 3.633610 5.707050 4.553068 6.783640 8.108846 8.467277 0.000000 7.048277 3.681170 0.986480 8.365971 6.252482 4.747349 6.925644 4.438876 4.007472 3.237584 2.609608 2.006006 6.614893 6.674430 6.805000 5.382927 4.744164 2.476911 7.899110 8.928640 8.897779 3.102955 0.000000 C8H11NO3 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 0 158.09049999999996 AuxInfo=1/0/N:9,11,8,7,6,12,10,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:23OOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s1;s4;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0628500 0.4747300 0.4174919 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= 4465 NPrTT= 22863 LenC2= 4157 LenP2D= 14519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.29D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.895852379137 -590.934633005263 -0.038780626126 -591.104084399490 -0.169451394227 -591.117548914195 -0.013464514706 -591.123299467319 -0.005750553123 -591.124459581012 -0.001160113694 -591.124485419318 -0.000025838305 -591.124489561345 -0.000004142027 -591.124444193453 0.000045367892 -591.124443992812 0.000000200641 -591.124444408753 -0.000000415941 -591.124444446977 -0.000000038224 -591.124444453198 -0.000000006222 -591.124444453308 -0.000000000110 -591.124444453367 -0.000000000059 -591.124444453361 0.000000000006 -591.124444453 16 5.883418461173e+02 -2.766085793809e+03 8.952155985365e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 2.56D+02 9.62D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 6.61D+01 1.33D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 2.54D-01 7.47D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 1.42D-04 1.27D-03. 44 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 2.21D-08 2.04D-05. 4 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 1.88D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 8.57D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.210 0.218 106.934 4.877 4.239 60.038 250.814 8.213 223.843 20.179 12.949 93.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.300S 2017-04-11T15:39:16.000+02:00 -18.80329 -18.77815 -18.72970 -14.00105 -9.96406 -9.95788 -9.94352 -9.93172 -9.91017 -9.90449 -9.90010 -9.89076 -0.98194 -0.95190 -0.90955 -0.81372 -0.77228 -0.69321 -0.67150 -0.63765 -0.58115 -0.55286 -0.53509 -0.49705 -0.47495 -0.46034 -0.43101 -0.42473 -0.41104 -0.39722 -0.39492 -0.37570 -0.36966 -0.34719 -0.32621 -0.32281 -0.31170 -0.30499 -0.28952 -0.27775 -0.25977 -0.21676 -0.20822 -0.19464 -0.17786 -0.02785 -0.01827 0.01487 0.04412 0.07436 0.09342 0.10076 0.10492 0.10952 0.12446 0.13089 0.14462 0.15727 0.16461 0.17099 0.17636 0.18676 0.19536 0.20643 0.23487 0.23970 0.25806 0.27795 0.28188 0.30289 0.30833 0.31910 0.33461 0.34697 0.35404 0.35644 0.36697 0.39113 0.39826 0.40493 0.41121 0.41635 0.42288 0.43596 0.44515 0.47605 0.48681 0.49220 0.51887 0.52611 0.55254 0.55893 0.60167 0.61540 0.63103 0.63760 0.65444 0.66374 0.69279 0.71490 0.73199 0.76526 0.77413 0.78180 0.81931 0.85942 0.88117 0.90630 0.93410 0.93765 0.95492 0.95989 0.99734 1.00184 1.00567 1.03133 1.03929 1.10324 1.11270 1.11873 1.14037 1.14488 1.16285 1.27415 1.32125 1.40516 1.45177 1.69950 1.75433 1.75826 22.28471 22.51746 22.56405 22.59071 22.62685 22.65736 22.71510 22.78811 31.43875 41.50570 41.53695 41.55925 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 O O O N C C C C C C C C H H H H H H H H H H H -0.476614 -0.438385 -0.489040 -0.633904 -0.174031 0.510968 -0.457140 -0.502634 -0.447066 0.196492 -0.333641 0.125979 0.198609 0.245478 0.217700 0.300652 0.229081 0.216874 0.367434 0.303562 0.288895 0.380746 0.369984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.109180 -0.057639 -0.119056 -0.041446 0.024578 0.510968 0.006038 -0.201982 -0.217985 0.196492 -0.116767 0.125979 0.00000 -4.51849078e-01 -1.86399399e+00 9.20187570e-01 1.47210432e+02 2.18124997e-01 1.06933980e+02 4.87741077e+00 4.23861625e+00 6.00381980e+01 -6.6077 -0.0007 -0.0001 0.0002 9.7557 9.9632 33.7736 75.4447 102.7974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6085 75.4352 102.7359 172.3626 190.0707 234.6549 254.2341 276.4287 281.6433 320.2302 327.8389 386.5344 442.0559 455.4381 484.2460 535.2954 562.5880 577.0810 622.7957 687.1831 716.0300 742.8553 768.0236 771.6440 782.0634 867.8029 890.8678 914.3793 931.7767 955.0118 1039.6985 1060.1365 1072.9566 1126.2478 1141.3830 1143.3917 1176.9501 1233.9320 1260.0799 1269.5563 1271.9552 1294.5354 1320.9437 1348.1484 1401.5332 1414.9013 1460.6183 1470.2951 1501.0086 1609.5510 1631.0842 1638.4760 2902.2363 2961.1423 3061.9609 3112.8192 3138.4476 3181.4053 3236.3810 3468.8271 3525.4961 3594.4755 3623.8015 4.5644 4.4255 2.6117 5.3555 4.6812 2.1469 1.5596 1.2617 4.9669 3.2437 6.2393 5.5390 3.2243 3.4390 1.1104 4.4223 3.5379 5.6289 4.3906 1.2339 4.0407 4.7896 2.1875 1.4370 1.5411 2.8342 1.4043 1.3891 1.5593 3.0254 3.9095 2.8733 2.5084 1.4224 1.4541 1.4059 1.4871 1.8456 1.4863 1.2210 2.2807 1.3017 1.2724 1.2633 1.8563 3.5941 1.0940 3.1274 3.4058 7.2206 6.7511 1.0936 1.0832 1.0659 1.0978 1.0873 1.0963 1.0919 1.0632 1.0462 1.0648 1.0976 1.0665 0.0030 0.0148 0.0162 0.0937 0.0996 0.0696 0.0594 0.0568 0.2321 0.1960 0.3951 0.4876 0.3712 0.4203 0.1534 0.7466 0.6597 1.1045 1.0034 0.3433 1.2206 1.5572 0.7602 0.5041 0.5554 1.2575 0.6567 0.6843 0.7976 1.6258 2.4899 1.9026 1.7014 1.0630 1.1161 1.0829 1.2137 1.6556 1.3905 1.1595 2.1741 1.2852 1.3081 1.3527 2.1484 4.2392 1.3751 3.9833 4.5210 11.0213 10.5823 1.7298 5.3756 5.5067 6.0640 6.2074 6.3622 6.5115 6.5612 7.4169 7.7976 8.3550 8.2520 4.0026 4.4780 2.9475 0.9389 0.8105 83.1193 95.9706 7.6841 8.1140 6.7469 9.7561 6.7992 14.9085 10.0418 128.8573 2.4769 39.4157 2.6249 6.4539 137.2344 0.9463 29.1700 84.0219 122.1760 46.3939 11.9657 13.0464 14.8878 4.2284 55.5606 38.5721 154.1534 45.4253 64.4158 30.9373 31.6129 37.1159 41.6390 79.0012 30.3855 82.6123 24.2029 95.9723 4.8090 92.0620 5.8978 9.4092 4.7096 112.4628 35.6621 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