Gaussian 09 GINC-KIMIK2027 CBGUSER 000138466 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,10,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11469.inp" -scrdir="/scratch/" chk=000138466.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 000138466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 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 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 12 10 21 4 4 5 6 7 8 11 9 12 10 13 10 14 15 16 17 18 19 20 1.3613 0.9725 1.2524 1.2525 1.4248 1.3947 1.3949 1.3949 1.4948 1.3949 1.4952 1.3949 1.0875 1.395 1.0873 1.0951 1.0984 1.0951 1.0983 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 3 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 6 6 6 15 15 16 7 7 7 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 3 5 5 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 108.9445 122.4129 118.7916 118.7956 119.9971 119.993 120.0099 119.993 121.4576 118.5494 120.0012 121.4519 118.5469 120.0063 120.3597 119.6341 119.9919 120.7578 119.2503 119.9937 120.0085 119.9977 112.1811 110.0867 112.1731 104.5031 112.7981 104.5034 110.0475 112.1752 112.1748 104.5205 104.5205 112.8074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 2 2 3 3 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 7 7 14 14 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 8 9 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 1 9 1 9 1 8 1 8 0.014 179.9898 -0.0005 179.9948 179.9839 -0.0209 -179.9953 -0.0049 0.0095 179.9999 -179.9953 -0.0135 0.0 179.9818 -0.0142 179.9892 179.9951 -0.0015 64.0887 -179.9952 -64.0836 -115.9208 -0.0047 115.9069 -0.0047 -179.9999 -179.987 0.0178 -179.9805 -64.0711 64.1104 0.0015 115.9109 -115.9076 179.9853 0.0095 -0.0181 -179.9939 -179.9758 0.0 0.0194 179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3898 LenP2D= 13879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.19D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.00835 0.01363 0.01581 0.01635 0.01921 0.02155 0.02156 0.02156 0.02156 0.02157 0.02164 0.02204 0.05232 0.07241 0.07272 0.07289 0.09839 0.14924 0.15529 0.16000 0.16000 0.16001 0.16013 0.16015 0.16025 0.16343 0.22788 0.23478 0.23968 0.24997 0.25000 0.25185 0.25362 0.29725 0.32903 0.33068 0.33858 0.34204 0.34216 0.34226 0.34234 0.34490 0.35115 0.35161 0.41223 0.42004 0.44649 0.45744 0.46244 0.47303 0.52040 0.52746 0.59578 0.77115 0.82059 0.91501 RFO step: Lambda=-2.37505542D-05. 1 2 3 0.00271953 0.00000671 0.00000000 0.00000738 0.00000428 0.00000428 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63841 1.87047 2.45018 2.44858 2.79356 2.71744 2.72388 2.66886 2.86929 2.66334 2.86889 2.66536 2.07287 2.66214 2.06566 2.08407 2.08358 2.08409 2.08261 2.08420 2.08420 1.94586 2.11729 2.08210 2.08374 2.07772 2.08312 2.12235 2.05555 2.19951 2.02812 2.05652 2.19997 2.02670 2.11611 2.07154 2.09553 2.11684 2.09826 2.06809 2.14596 2.03823 2.09900 1.95250 1.91401 1.95255 1.90395 1.83476 1.90392 1.91094 1.95294 1.95293 1.90483 1.90484 1.83543 0.00002 3.14156 0.00408 -3.13725 3.13498 -0.00635 -3.14146 0.00007 -0.00014 3.14139 3.14153 -0.00020 0.00021 -3.14152 0.00001 -3.14159 -3.14153 0.00006 1.02729 -3.14099 -1.02610 -2.11436 0.00054 2.11543 -0.00015 3.14147 3.14157 0.00001 -3.14126 -1.02706 1.02773 0.00019 2.11439 -2.11401 -3.14159 0.00005 0.00001 -3.14154 -3.14152 0.00002 0.00003 3.14158 -0.00007 0.00008 0.00010 0.00025 0.00031 0.00127 0.00038 0.00027 0.00056 0.00032 0.00052 0.00098 0.00011 0.00031 0.00006 -0.00001 0.00070 -0.00004 0.00056 0.00007 0.00004 0.00005 0.00051 0.00053 -0.00102 0.00167 -0.00147 -0.00020 -0.00023 0.00058 -0.00035 0.00037 -0.00098 0.00061 0.00023 -0.00013 -0.00010 -0.00008 -0.00002 0.00010 0.00016 -0.00007 -0.00010 0.00004 0.00007 0.00002 -0.00020 0.00024 -0.00018 0.00028 -0.00007 -0.00010 -0.00020 -0.00019 0.00026 0.00000 0.00000 -0.00052 -0.00055 0.00054 0.00051 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 -0.00001 -0.00018 0.00016 -0.00001 -0.00019 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00012 0.00001 -0.00010 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 0.00029 0.00031 0.00047 0.00296 0.00292 0.00133 -0.00070 0.00193 0.00059 0.00208 0.00232 0.00054 0.00034 0.00026 -0.00030 0.00233 -0.00032 0.00210 -0.00020 -0.00021 0.00023 0.00083 0.00029 -0.00114 0.00205 -0.00109 -0.00096 -0.00029 -0.00029 0.00058 0.00083 -0.00207 0.00124 0.00105 -0.00015 -0.00091 0.00010 -0.00122 0.00112 0.00076 -0.00002 -0.00074 -0.00042 -0.00107 -0.00045 -0.00123 0.00449 -0.00121 -0.00039 -0.00063 -0.00063 -0.00124 -0.00123 0.00418 0.00001 0.00006 -0.00468 -0.00492 0.00569 0.00545 -0.00007 -0.00007 0.00018 0.00018 0.00004 0.00011 -0.00021 -0.00014 -0.00005 -0.00003 -0.00005 -0.00004 0.00220 -0.00035 -0.00290 0.00221 -0.00034 -0.00290 0.00011 0.00008 0.00005 0.00002 0.00001 -0.00222 0.00224 0.00009 -0.00215 0.00232 0.00001 -0.00004 -0.00001 -0.00006 -0.00004 0.00001 -0.00001 0.00004 0.00024 -0.00012 -0.00034 -0.00037 -0.00128 -0.00033 0.00019 0.00053 0.00009 0.00014 0.00000 0.00010 -0.00014 0.00017 -0.00008 0.00008 -0.00003 0.00008 -0.00002 0.00006 0.00006 0.00048 0.00123 -0.00054 -0.00068 0.00020 -0.00003 -0.00017 0.00015 0.00007 -0.00022 0.00022 -0.00006 -0.00016 -0.00005 -0.00012 0.00017 -0.00009 0.00036 -0.00027 -0.00025 0.00031 -0.00005 0.00056 0.00065 0.00057 -0.00112 0.00036 -0.00113 0.00062 0.00052 0.00051 -0.00111 -0.00110 0.00045 -0.00001 -0.00001 -0.00040 -0.00041 -0.00021 -0.00022 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00073 0.00012 -0.00048 0.00070 0.00009 -0.00051 -0.00001 -0.00001 0.00001 0.00001 0.00010 -0.00053 0.00073 0.00008 -0.00056 0.00071 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00067 0.00017 -0.00003 0.00011 0.00167 0.00259 0.00152 -0.00017 0.00202 0.00074 0.00208 0.00242 0.00040 0.00051 0.00018 -0.00023 0.00229 -0.00024 0.00208 -0.00014 -0.00015 0.00071 0.00208 -0.00023 -0.00180 0.00226 -0.00113 -0.00113 -0.00014 -0.00022 0.00036 0.00106 -0.00214 0.00108 0.00100 -0.00026 -0.00074 0.00001 -0.00086 0.00085 0.00051 0.00029 -0.00079 0.00014 -0.00042 0.00012 -0.00235 0.00485 -0.00234 0.00023 -0.00010 -0.00011 -0.00235 -0.00233 0.00463 0.00000 0.00005 -0.00508 -0.00533 0.00548 0.00523 -0.00007 -0.00010 0.00018 0.00016 0.00005 0.00011 -0.00020 -0.00015 -0.00006 -0.00005 -0.00004 -0.00003 0.00293 -0.00023 -0.00339 0.00291 -0.00025 -0.00341 0.00010 0.00007 0.00006 0.00003 0.00011 -0.00276 0.00297 0.00016 -0.00271 0.00302 0.00002 -0.00003 0.00000 -0.00005 -0.00003 0.00001 -0.00001 0.00004 2.63774 1.87064 2.45015 2.44869 2.79524 2.72003 2.72539 2.66869 2.87131 2.66408 2.87098 2.66778 2.07327 2.66266 2.06583 2.08384 2.08587 2.08385 2.08469 2.08406 2.08405 1.94657 2.11937 2.08187 2.08194 2.07998 2.08199 2.12121 2.05541 2.19929 2.02848 2.05758 2.19783 2.02778 2.11711 2.07128 2.09480 2.11685 2.09740 2.06894 2.14647 2.03852 2.09820 1.95264 1.91359 1.95266 1.90161 1.83961 1.90159 1.91117 1.95284 1.95281 1.90249 1.90250 1.84006 0.00002 -3.14157 -0.00100 3.14061 3.14046 -0.00112 -3.14154 -0.00003 0.00004 3.14155 3.14159 -0.00010 0.00001 3.14151 -0.00005 3.14155 -3.14157 0.00003 1.03022 -3.14122 -1.02949 -2.11146 0.00029 2.11202 -0.00005 3.14155 -3.14156 0.00004 -3.14115 -1.02982 1.03070 0.00035 2.11168 -2.11098 -3.14157 0.00002 0.00001 -3.14158 -3.14156 0.00004 0.00003 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001668 0.000392 0.009611 0.002719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.371252e-05 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 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 12 10 21 4 4 5 6 7 8 11 9 12 10 13 10 14 15 16 17 18 19 20 1.3962 0.9898 1.2966 1.2957 1.4783 1.438 1.4414 1.4123 1.5184 1.4094 1.5182 1.4104 1.0969 1.4087 1.0931 1.1028 1.1026 1.1029 1.1021 1.1029 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0013|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0006|-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 10 2 2 3 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 6 6 6 15 15 16 7 7 7 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 3 5 5 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 111.4896 121.3117 119.2957 119.3896 119.0447 119.3539 121.6014 117.7744 126.0226 116.2029 117.8299 126.0487 116.1214 121.2444 118.6904 120.0652 121.2861 120.2213 118.4926 122.9544 116.7818 120.2637 111.8702 109.6645 111.8726 109.0884 105.1237 109.0867 109.4887 111.8954 111.8944 109.1389 109.1391 105.1621 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = 0.0017|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 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 21 21 2 2 3 3 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 7 7 14 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 8 9 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 1 9 1 9 1 8 1 0.0011 -180.0016 0.2336 180.2489 179.6211 -0.3636 -179.9926 0.0039 -0.0083 179.9883 179.9966 -0.0117 0.0123 180.0039 0.0005 180.0003 -179.9964 0.0034 58.8594 -179.9657 -58.7915 -121.144 0.0309 121.2051 -0.0087 179.9932 -180.0012 0.0008 -179.9811 -58.8461 58.8845 0.0107 121.1456 -121.1238 -179.9998 0.003 0.0004 -179.9969 -179.9961 0.0013 0.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 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:11,12,8,9,6,7,10,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.275728 0.000000 6.275827 2.195200 0.000000 5.575800 1.252428 1.252476 0.000000 4.151000 2.305973 2.306061 1.424800 0.000000 3.658834 2.727531 3.569753 2.441788 1.394722 0.000000 3.658900 3.569806 2.727639 2.441887 1.394895 2.416000 0.000000 2.386931 4.121673 4.721413 3.718611 2.415798 1.394900 2.789681 0.000000 2.387184 4.721570 4.121787 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 1.13225 0.85947 0.94950 0.88249 1.04798 1.13031 1.30253 0.26808 0.30925 0.51436 1.13264 0.85890 0.98161 0.92457 1.26913 1.01522 1.05143 0.38576 0.20211 0.37774 1.13264 0.85890 0.98195 0.92483 1.26900 1.01544 1.05046 0.38511 0.20174 0.37687 1.15952 0.83050 0.89592 0.58887 1.02622 0.96147 0.98505 0.19460 0.01556 0.30871 1.17417 0.81380 0.75369 0.37450 0.79553 0.96470 0.89576 0.01379 -0.02805 0.22020 1.17438 0.81385 0.76549 0.33303 0.93358 0.92750 0.73562 -0.10942 -0.19428 0.17404 1.17438 0.81386 0.76556 0.33754 0.93584 0.92660 0.73339 -0.10972 -0.20111 0.18662 1.17425 0.81403 0.74123 0.56193 0.92349 0.91632 0.83284 0.21102 0.20493 0.27900 1.17427 0.81403 0.74575 0.55716 0.92127 0.93006 0.81180 0.14902 0.24466 0.24550 1.17442 0.81392 0.78495 0.25475 0.78119 0.98912 0.78523 -0.01124 -0.13255 0.18376 1.17416 0.81423 0.72684 0.71266 0.94037 0.86605 0.94203 0.19611 0.16729 0.25652 1.17416 0.81423 0.72679 0.71365 0.94125 0.86652 0.94073 0.19834 0.16715 0.25144 0.51745 0.24191 0.51331 0.21285 0.50852 0.23542 0.51886 0.27339 0.50851 0.23545 0.51819 0.26700 0.50857 0.23753 0.50858 0.23747 0.49211 0.14475 4.7183 1.5879 0.0004 4.9783 -79.4202 -62.9393 -69.7893 7.1697 -0.0023 -0.0022 -8.7040 7.7770 0.9270 7.1697 -0.0023 -0.0022 58.8438 -1.8108 -0.0038 16.6469 29.3084 0.0000 -9.3735 -0.5861 -0.0011 -0.0011 -1582.0716 -927.2320 -81.1868 116.8135 -0.0212 -2.3539 0.0072 0.0054 0.0060 -390.9089 -261.8347 -173.3987 -0.0205 -0.0025 -1.6732 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:11,12,8,9,6,7,10,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434545 0.000000 6.411535 2.259698 0.000000 5.687768 1.296579 1.295734 0.000000 4.209624 2.396294 2.396723 1.478289 0.000000 3.752875 2.813716 3.688182 2.513428 1.438009 0.000000 3.698416 3.694151 2.823634 2.520334 1.441413 2.513529 0.000000 2.465994 4.223897 4.836276 3.791996 2.440334 1.412301 2.851524 0.000000 2.388812 4.837180 4.230593 3.794827 2.441481 2.852989 1.409380 2.444730 0.000000 1.396186 5.054667 5.057484 4.293059 2.814771 2.459754 2.456229 1.410447 1.408745 0.000000 4.953239 2.640501 4.344958 3.049342 2.634664 1.518363 3.944055 2.488721 4.367795 3.810000 0.000000 4.867124 4.356447 2.657905 3.060075 2.637794 3.943501 1.518153 4.366074 2.484997 3.805513 5.270787 0.000000 2.728535 4.883839 5.804880 4.673743 3.435148 2.164546 3.948413 1.096915 3.438117 2.177791 2.639834 5.462358 0.000000 2.575215 5.815918 4.911729 4.689918 3.443116 3.945626 2.175339 3.423859 1.093098 2.156068 5.459126 2.661108 4.324746 0.000000 5.655184 2.410486 4.288950 3.048788 2.978079 2.183854 4.333811 3.242128 4.912547 4.485476 1.102842 5.531254 3.423153 5.990551 0.000000 4.839077 3.731493 5.415844 4.123688 3.510918 2.155884 4.666515 2.523402 4.798766 3.933846 1.102582 6.093559 2.193398 5.855659 1.796457 0.000000 5.655631 2.405911 4.285036 3.047919 2.977718 2.183894 4.333503 3.242528 4.912560 4.485776 1.102855 5.530771 3.423797 5.990571 1.751346 1.796448 0.000000 4.721878 5.425291 3.749217 4.132886 3.512005 4.663688 2.153071 4.793530 2.516554 3.925299 6.091368 1.102070 5.860267 2.214335 6.417263 6.811695 6.416957 0.000000 5.575821 4.301933 2.429142 3.060083 2.981095 4.333325 2.184034 4.911428 3.238891 4.481688 5.531342 1.102911 5.991986 3.444061 5.573916 6.419471 5.842051 1.796661 0.000000 5.575614 4.300296 2.424241 3.060400 2.981309 4.333417 2.184021 4.911387 3.238750 4.481561 5.531451 1.102910 5.991923 3.443837 5.842897 6.419354 5.573520 1.796661 1.751894 0.000000 0.989809 6.738399 7.013070 6.153901 4.693458 3.943862 4.435110 2.539633 3.236595 1.985339 4.903934 5.717183 2.377394 3.550234 5.635725 4.570780 5.636316 5.659138 6.395231 6.395038 0.000000 1.4469784 0.7623330 0.5023564 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3886 LenP2D= 13731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.55D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.479969085657 -589.612253104174 -0.132284018517 -589.803128251090 -0.190875146916 -589.821397765674 -0.018269514584 -589.828213669622 -0.006815903948 -589.836405196013 -0.008191526391 -589.839511566166 -0.003106370153 -589.839658153734 -0.000146587567 -589.839668150287 -0.000009996554 -589.839693136526 -0.000024986239 -589.839693212124 -0.000000075598 -589.839693385456 -0.000000173332 -589.839693393384 -0.000000007928 -589.839693458457 -0.000000065072 -589.839693461790 -0.000000003333 -589.839693461901 -0.000000000111 -589.839693461924 -0.000000000023 -589.839693461912 0.000000000012 -589.839693462 18 5.882134828214e+02 -2.790405844693e+03 9.068210827795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85631200e+00 6.24742442e-01 1.56269141e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019470222 -0.017031175 0.000012045 -0.034465561 0.042341026 0.000020979 -0.034245024 -0.041554111 -0.000008741 0.015399102 -0.000324782 -0.000029445 0.014118992 0.000671040 0.000013804 -0.000736517 0.026997337 -0.000005716 0.000787715 -0.025683648 0.000032139 -0.005698926 0.004074068 0.000018010 0.005293090 -0.007677720 0.000000051 -0.008725058 0.001166128 -0.000041451 0.017238132 0.024366974 -0.000011906 0.018072142 -0.024444378 0.000010484 0.000878943 0.007149268 0.000001273 0.001344393 -0.003618675 0.000001368 -0.009825982 -0.000825912 -0.002520616 0.009623232 0.002910578 -0.000000528 -0.009825952 -0.000818163 0.002527693 0.009436176 -0.002495698 0.000002743 -0.009776848 0.000883113 -0.002454890 -0.009791962 0.000878401 0.002433893 0.011429692 0.013036328 -0.000001190 0.042341026 0.013440288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.861830362229 -589.862100605601 -0.000270243372 -589.862100759984 -0.000000154382 -589.862094181076 0.000006578907 -589.862102732262 -0.000008551185 -589.862104300011 -0.000001567749 -589.862128006048 -0.000023706038 -589.862128224310 -0.000000218262 -589.862128214498 0.000000009813 -589.862128227320 -0.000000012823 -589.862128228837 -0.000000001516 -589.862128229953 -0.000000001116 -589.862128229981 -0.000000000028 -589.862128229987 -0.000000000007 -589.862128230 14 5.871948641971e+02 -2.754688419505e+03 8.896713147455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O 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 -18.822460 -18.784470 -18.784229 -14.200962 -9.998750 -9.973067 -9.957144 -9.954289 -9.931798 -9.924254 -9.902107 -9.898294 -1.096200 -1.001928 -0.936758 -0.818029 -0.737983 -0.737667 -0.676772 -0.639562 -0.616560 -0.563491 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22.635832 22.646418 22.684030 22.760295 31.356030 41.469440 41.493421 41.571674 29.116636 29.116503 29.116560 22.047202 15.956294 15.954603 15.956150 15.956230 15.953232 15.953074 15.955397 15.955430 2.484018 2.587939 2.813341 1.588996 1.568802 1.885975 1.701851 1.503667 1.745433 1.782576 1.718850 1.640569 2.184312 1.526614 1.637344 2.356298 1.466288 1.192580 1.450672 1.347818 0.960146 1.331720 1.602641 1.425114 1.384163 1.857340 1.450509 2.411781 2.355534 1.248077 1.750456 2.598694 2.520679 1.446837 1.894601 1.493378 2.313966 1.855102 1.820924 1.586242 1.706844 1.324337 1.386953 1.722859 1.193208 1.837849 0.883792 1.913745 0.917567 2.466655 2.322786 1.409640 1.512981 1.402775 1.470635 1.205131 1.298736 1.282711 2.000554 1.931808 1.523703 1.664770 1.727731 2.207347 2.291210 2.262626 1.376384 1.998494 1.987420 1.533284 2.359708 1.590773 2.426223 1.681451 2.222171 2.499990 2.628517 2.869126 1.984389 3.076342 2.333896 2.416345 2.520143 2.597847 2.678195 2.387814 2.108755 2.481661 2.299796 2.311068 2.920425 2.814916 2.824686 2.791269 2.647267 2.762334 2.911932 2.770659 2.935138 2.747308 2.810553 2.538747 2.837584 2.536526 2.951893 2.757388 2.700824 2.843506 2.803297 3.367664 3.443511 4.807037 5.064256 5.346459 57.411501 57.411085 57.414409 57.399671 57.389547 57.398251 57.390139 57.383109 80.066789 105.850807 105.845876 105.838471 5.871948641971D+02 PT737.200S 2017-07-12T14:48:06.000+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 O O O N C C C C C C C C H H H H H H H H H -0.396200 -0.199112 -0.196944 0.033580 0.021908 0.446220 0.437037 -0.659041 -0.593520 0.376449 -0.796252 -0.794251 0.240642 0.273840 0.256059 0.207743 0.256039 0.214811 0.253902 0.253945 0.363144 0.00000 -9.97307 -9.95714 -9.95429 -9.93180 -9.92425 -9.90211 -9.89829 -1.09620 -1.00193 -0.93676 -0.81803 -0.73798 -0.73767 -0.67677 -0.63956 -0.61656 -0.56349 -0.54648 -0.50590 -0.47947 -0.46360 -0.45926 -0.42764 -0.40846 -0.39367 -0.38796 -0.38332 -0.37417 -0.36494 -0.36366 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82246 -18.78447 -18.78423 -14.20096 -9.99875 -9.97307 -9.95714 -9.95429 -9.93180 -9.92425 -9.90211 -9.89829 -1.09620 -1.00193 -0.93676 -0.81803 -0.73798 -0.73767 -0.67677 -0.63956 -0.61656 -0.56349 -0.54648 -0.50590 -0.47947 -0.46360 -0.45926 -0.42764 -0.40846 -0.39367 -0.38796 -0.38332 -0.37417 -0.36494 -0.36366 -0.34424 -0.33826 -0.32073 -0.30207 -0.25550 -0.24348 -0.24174 -0.22931 -0.22020 -0.12374 -0.06016 -0.04120 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-0.00105 0.05778 0.06824 -0.00375 0.00310 -0.00412 0.00015 0.04096 0.06672 -0.00031 -0.03108 0.00086 -0.06082 0.00013 -0.20568 0.03500 0.02215 0.06938 0.00257 0.06921 -0.03749 -0.10068 0.17269 -0.00054 0.00053 0.37116 -0.15468 -0.16900 -0.00218 0.15521 -0.48300 0.07071 0.52228 -0.14030 -0.31154 -0.49098 0.25930 -0.36280 0.15470 0.64682 0.28847 -0.00235 -0.11205 0.00285 -0.11505 -0.05291 0.13866 0.00103 -0.04713 0.09331 0.08441 0.02471 -0.63661 0.06467 -0.00330 -0.00122 0.00121 0.00436 -0.00107 -0.00614 0.01087 0.00134 0.00232 -0.01089 -0.02960 -0.00255 0.00041 0.00007 0.00009 0.00017 -0.00118 -0.00005 0.00081 0.00021 -0.00075 0.00092 0.00037 0.00018 -0.00206 0.00954 0.00083 -0.00664 0.00998 0.01138 0.02089 -0.02886 0.03882 0.06924 0.03366 -0.08275 0.01558 -0.02438 0.00011 0.00209 0.04800 -0.00003 -0.05088 -0.02901 -0.00001 0.00026 0.04257 0.01581 -0.01518 0.09462 0.00003 0.00002 0.00902 -0.00006 0.00005 0.00387 0.00016 -0.00004 -0.00050 1.25387 -0.00657 0.00858 -0.59991 -0.03787 0.14844 -0.24967 0.08979 0.12332 0.07084 0.41848 0.00245 -0.60262 -0.00401 -0.18576 0.22325 0.69864 0.00309 -0.42914 0.00025 0.22745 0.00107 -0.13486 0.01264 0.26576 0.00046 -0.10990 0.16870 0.05915 0.21255 -0.35434 -0.00011 -0.13982 0.29667 -0.00117 -0.22604 0.00577 0.10189 -0.00017 -0.46100 0.12621 -0.03805 -0.09325 -0.00210 -0.05263 0.07950 0.07833 -0.07544 0.00058 0.00039 -0.67778 0.56203 0.48793 0.00857 0.22030 1.38268 0.06048 -1.13705 0.35086 0.14984 -0.02254 0.11234 -0.05068 -0.98595 -0.11175 -0.04227 0.00012 -0.30746 0.00322 -0.23447 0.06933 -0.29655 0.27072 -0.04016 0.16566 -0.06241 -0.02066 0.36792 -0.02964 0.00046 0.05713 -0.01590 -0.02944 0.01503 0.03230 -0.04876 -0.00629 -0.01015 -0.00959 -0.00138 -0.00019 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 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 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 1.13231 0.85943 0.95025 0.89768 1.01801 1.13237 1.30420 0.26714 0.33241 0.52194 1.13274 0.85885 0.98757 0.93517 1.25140 0.99301 1.05045 0.39469 0.22781 0.38687 1.13274 0.85885 0.98790 0.93515 1.25254 0.99249 1.04917 0.39412 0.22748 0.38533 1.15968 0.83046 0.89298 0.65838 0.99936 0.94064 0.96440 0.18306 0.02795 0.31877 1.17433 0.81386 0.74868 0.48572 0.75920 0.93643 0.88258 -0.00753 -0.05540 0.22998 1.17445 0.81391 0.76376 0.38323 0.91693 0.91041 0.72924 -0.11161 -0.20686 0.18497 1.17446 0.81391 0.76346 0.38621 0.92023 0.90861 0.72751 -0.11191 -0.20509 0.19416 1.17430 0.81406 0.74214 0.56308 0.91170 0.91259 0.82338 0.17176 0.20359 0.28206 1.17431 0.81403 0.74769 0.56822 0.91545 0.92436 0.80211 0.12768 0.23566 0.25149 1.17449 0.81394 0.78215 0.29609 0.76376 0.97729 0.78156 -0.01744 -0.09044 0.18874 1.17419 0.81427 0.72661 0.72493 0.94264 0.84897 0.94002 0.20497 0.15657 0.24933 1.17419 0.81428 0.72659 0.72553 0.94407 0.84931 0.93857 0.20837 0.15470 0.24494 0.51332 0.25069 0.51104 0.22062 0.50387 0.23864 0.51512 0.27735 0.50382 0.23844 0.51451 0.27061 0.50409 0.24104 0.50403 0.24071 0.48217 0.15345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.415743 -0.218561 -0.215780 0.024323 0.032153 0.441558 0.428433 -0.598644 -0.561007 0.329848 -0.782504 -0.780553 0.235990 0.268336 0.257484 0.207536 0.257740 0.214872 0.254875 0.255257 0.364385 0.00000 2.00591252e+00 6.30576205e-01 4.14231527e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0985 1.6028 0.0105 5.3445 -79.1172 -61.9185 -70.9142 7.2338 -0.0395 -0.0079 -8.4672 8.7315 -0.2642 7.2338 -0.0395 -0.0079 75.6400 -1.9957 0.0412 17.3520 30.3522 0.1062 -7.6248 -0.6997 0.0182 0.0030 -1613.1517 -976.4771 -82.5090 128.5158 -0.5594 1.2653 -0.0283 -0.1816 -0.0156 -412.4895 -273.3428 -187.2798 -0.0942 -0.0943 -0.1009 0 -589.8621282 7.393E-9 4.162E-4 -6.2951819,6.4916391,-0.1964572,5.3781401,-0.0293386,-0.0059076 C01 [X(C8H9N1O3)] 2.0059125 0.6305762 0.0041423 @ -0.000130941 -0.000127144 0.000003767 -0.000057065 0.000085351 0.000502329 0.000422844 -0.000528095 0.000489622 -0.000671531 -0.000126315 -0.001381020 -0.000857880 -0.000040156 0.000292371 0.000695969 0.000397446 0.000056814 0.000537071 -0.000117484 0.000061400 -0.000461968 0.000538350 -0.000024059 0.000234165 -0.000136554 -0.000025837 0.000863492 -0.000373076 0.000003386 -0.000994543 -0.000219899 -0.000008797 -0.001318783 0.000413630 -0.000007850 0.000041238 0.000105700 -0.000006155 -0.000017624 -0.000083960 -0.000005898 0.000275026 0.000131014 0.000167055 0.000403690 0.000585733 0.000014593 0.000306690 0.000120260 -0.000157879 0.000239834 -0.000561882 0.000017526 0.000200981 -0.000068171 0.000223905 0.000233541 -0.000056640 -0.000215555 0.000055793 0.000061893 0.000000281 158.09049999999996 AuxInfo=1/0/N:11,12,8,9,6,7,10,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000138466 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,10,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25164.inp" -scrdir="/scratch/" chk=000138466-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 000138466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 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 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.001381 0.000416 0.010080 0.003369 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.146556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.9601035483 138 324 138 44 44 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 21 21 21 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 0 158.09049999999996 AuxInfo=1/0/N:11,12,8,9,6,7,10,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434545 0.000000 6.411535 2.259698 0.000000 5.687768 1.296579 1.295733 0.000000 4.209624 2.396294 2.396723 1.478289 0.000000 3.752875 2.813716 3.688182 2.513428 1.438009 0.000000 3.698416 3.694151 2.823634 2.520334 1.441414 2.513529 0.000000 2.465994 4.223898 4.836276 3.791996 2.440335 1.412301 2.851524 0.000000 2.388812 4.837181 4.230593 3.794827 2.441482 2.852990 1.409380 2.444730 0.000000 1.396187 5.054667 5.057483 4.293059 2.814771 2.459754 2.456228 1.410446 1.408746 0.000000 4.953239 2.640501 4.344958 3.049343 2.634664 1.518362 3.944054 2.488721 4.367795 3.809999 0.000000 4.867125 4.356447 2.657904 3.060074 2.637794 3.943501 1.518153 4.366074 2.484997 3.805514 5.270786 0.000000 2.728536 4.883839 5.804880 4.673743 3.435149 2.164546 3.948412 1.096915 3.438117 2.177791 2.639834 5.462359 0.000000 2.575215 5.815918 4.911729 4.689918 3.443116 3.945626 2.175339 3.423859 1.093097 2.156068 5.459125 2.661109 4.324746 0.000000 5.655184 2.410486 4.288950 3.048788 2.978079 2.183854 4.333810 3.242129 4.912547 4.485475 1.102842 5.531254 3.423153 5.990551 0.000000 4.839078 3.731493 5.415843 4.123688 3.510918 2.155884 4.666515 2.523403 4.798767 3.933845 1.102581 6.093559 2.193398 5.855659 1.796457 0.000000 5.655631 2.405911 4.285036 3.047920 2.977717 2.183893 4.333503 3.242528 4.912561 4.485775 1.102856 5.530771 3.423797 5.990571 1.751346 1.796448 0.000000 4.721879 5.425291 3.749216 4.132885 3.512005 4.663688 2.153072 4.793530 2.516554 3.925300 6.091368 1.102070 5.860268 2.214336 6.417263 6.811696 6.416957 0.000000 5.575821 4.301933 2.429142 3.060083 2.981096 4.333326 2.184035 4.911428 3.238892 4.481689 5.531342 1.102911 5.991986 3.444061 5.573916 6.419472 5.842051 1.796660 0.000000 5.575614 4.300296 2.424241 3.060400 2.981309 4.333417 2.184021 4.911387 3.238750 4.481562 5.531450 1.102911 5.991923 3.443838 5.842896 6.419354 5.573519 1.796662 1.751894 0.000000 0.989809 6.738398 7.013069 6.153901 4.693458 3.943862 4.435110 2.539632 3.236595 1.985339 4.903933 5.717183 2.377393 3.550234 5.635725 4.570780 5.636316 5.659139 6.395232 6.395038 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:11,12,8,9,6,7,10,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s6;s7;s1s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4469785 0.7623330 0.5023564 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= 4095 NPrTT= 21189 LenC2= 3886 LenP2D= 13731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.55D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.492420322633 -589.621749755290 -0.129329432657 -589.807896748587 -0.186146993297 -589.555836303193 0.252060445393 -589.825493310484 -0.269657007291 -589.838373949839 -0.012880639354 -589.859829558432 -0.021455608593 -589.862000597569 -0.002171039137 -589.862100155238 -0.000099557669 -589.862103414690 -0.000003259452 -589.862128178879 -0.000024764189 -589.862128197132 -0.000000018252 -589.862128268408 -0.000000071276 -589.862128319109 -0.000000050701 -589.862128447155 -0.000000128046 -589.862128450301 -0.000000003146 -589.862128450534 -0.000000000233 -589.862128450545 -0.000000000010 -589.862128450563 -0.000000000018 -589.862128451 19 5.871948613866e+02 -2.754688398775e+03 8.896713053893e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 5.70D+02 2.03D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 5.97D+02 8.64D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 1.44D+00 1.60D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 1.19D-03 5.34D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 1.89D-07 5.82D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 4.50D-11 8.57D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 4.21D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.623 2.440 130.044 -0.001 -0.007 50.646 361.095 2.546 297.744 -0.048 -0.083 77.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT730.500S 2017-07-12T14:51:34.000+02:00 -18.82246 -18.78447 -18.78423 -14.20096 -9.99875 -9.97307 -9.95714 -9.95429 -9.93180 -9.92425 -9.90211 -9.89829 -1.09620 -1.00193 -0.93676 -0.81803 -0.73798 -0.73767 -0.67677 -0.63956 -0.61656 -0.56349 -0.54648 -0.50590 -0.47947 -0.46360 -0.45926 -0.42764 -0.40846 -0.39367 -0.38796 -0.38332 -0.37417 -0.36494 -0.36366 -0.34424 -0.33826 -0.32073 -0.30207 -0.25550 -0.24348 -0.24174 -0.22931 -0.22020 -0.12374 -0.06016 -0.04120 0.00835 0.06080 0.07654 0.08321 0.09826 0.10334 0.12209 0.13186 0.15255 0.15559 0.15866 0.16664 0.17146 0.17614 0.19491 0.20511 0.21065 0.23204 0.24738 0.25104 0.25434 0.28049 0.28880 0.30201 0.32111 0.33195 0.33322 0.33622 0.35097 0.36176 0.36628 0.38140 0.38547 0.39039 0.42199 0.42537 0.42627 0.43859 0.48909 0.49359 0.49895 0.54701 0.58130 0.58634 0.58681 0.62314 0.63508 0.63829 0.68313 0.68626 0.70112 0.71597 0.72184 0.75865 0.80202 0.83241 0.86175 0.88540 0.89103 0.93244 0.93922 0.96283 0.97703 1.01019 1.06685 1.08146 1.08653 1.09250 1.10457 1.14309 1.20618 1.26513 1.28616 1.35499 1.36733 1.38895 1.61165 1.70518 1.76622 22.25419 22.50540 22.56819 22.62319 22.63583 22.64642 22.68403 22.76030 31.35603 41.46944 41.49342 41.57167 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 O O O N C C C C C C C C H H H H H H H H H -0.415746 -0.218560 -0.215780 0.024323 0.032155 0.441555 0.428434 -0.598661 -0.560987 0.329847 -0.782520 -0.780538 0.235994 0.268332 0.257488 0.207537 0.257745 0.214872 0.254871 0.255253 0.364386 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 -0.051360 -0.218560 -0.215780 0.024323 0.032155 0.441555 0.428434 -0.362666 -0.292655 0.329847 -0.059750 -0.055542 0.00000 -2.01124469e+00 -6.13385563e-01 3.54165629e-03 1.54623356e+02 2.44025481e+00 1.30043966e+02 -6.97254630e-04 -6.67840338e-03 5.06462686e+01 -73.6375 -16.5330 -12.6184 -10.0631 -0.0008 -0.0007 -0.0006 65.9405 181.1948 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 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 -73.6119 65.9269 181.1946 203.0395 255.7684 266.6333 277.2925 307.6013 334.4486 341.1407 360.8094 400.5810 403.9836 517.8797 527.3000 555.9404 578.0658 596.5610 597.9936 665.8807 723.4109 774.6276 837.1861 876.4201 959.6381 974.5207 1030.1412 1037.0707 1040.2894 1054.6709 1070.3503 1151.8430 1191.3239 1201.3565 1246.8500 1320.5763 1345.9169 1372.7934 1402.1618 1405.7582 1418.9185 1451.2692 1452.6492 1462.0371 1477.9703 1484.3919 1589.8953 1620.0559 2999.7869 3001.6949 3086.6446 3087.1332 3099.0160 3103.6373 3125.2719 3172.3422 3575.9697 7.6065 4.4891 3.9021 2.8757 8.1020 1.0544 1.0684 5.7401 3.8270 9.6997 2.8515 7.0768 1.1292 5.1964 3.0036 4.8649 4.4198 3.8228 6.6692 3.4633 6.1547 9.8847 1.3947 1.4687 3.4796 3.0767 1.7921 1.5458 1.5470 1.6343 7.8024 1.4483 1.4393 7.7428 1.6258 6.2406 5.3306 4.0411 1.3183 1.3683 2.0042 1.0461 1.0463 1.8595 1.2427 1.5759 7.3586 5.6942 1.0365 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