Gaussian 09 GINC-KIMIK2099 CBGUSER 000143315 EM64L-G09RevD.01 17-Jul-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 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,10,9,12,11,8,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s6;s7;s8s9;s2s3;s1s4;s11;s12;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24996.inp" -scrdir="/scratch/" chk=000143315.chk nprocshared=8 mem=21GB #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 000143315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 11 12 13 13 13 14 14 14 6 12 7 11 5 11 8 12 6 7 8 9 10 10 15 16 13 14 17 18 19 20 21 22 1.3187 1.3714 1.3656 1.3756 1.3585 1.3224 1.3716 1.3221 1.3647 1.3728 1.3773 1.3926 1.416 1.429 1.0838 1.087 1.4723 1.4715 1.0941 1.0941 1.094 1.094 1.0941 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 7 5 8 3 3 6 1 1 5 2 2 5 4 4 6 7 7 10 8 8 9 2 2 3 1 1 4 11 11 11 17 17 18 12 12 12 20 20 21 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 11 11 12 6 7 7 5 8 8 5 9 9 6 10 10 10 15 15 9 16 16 3 13 13 4 14 14 17 18 19 18 19 19 20 21 22 21 22 22 101.9442 103.2768 100.86 103.0237 126.7941 113.2254 119.9805 126.1512 111.5233 122.3255 106.2913 131.6744 122.0343 107.7718 134.4135 117.8147 116.8986 122.0164 121.085 120.9465 119.9366 119.1169 116.3465 115.538 128.1155 115.737 115.8406 128.4224 110.756 110.5484 110.552 108.1811 108.1822 108.536 110.5607 110.7589 110.5621 108.1789 108.5221 108.1718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 11 11 7 7 11 11 5 5 12 12 8 8 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 4 4 6 6 7 7 15 15 2 2 2 3 3 3 1 1 1 4 4 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 6 6 12 12 7 7 11 11 5 5 11 11 8 8 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 5 8 4 14 5 9 3 13 6 7 2 13 6 10 1 14 1 8 1 8 2 9 2 9 4 10 4 10 10 15 10 15 9 16 9 16 8 16 8 16 17 18 19 17 18 19 20 21 22 20 21 22 179.9885 -0.0201 0.0295 -179.9935 -0.0023 -179.9875 0.0013 179.9967 179.9924 -0.0019 0.0004 -179.9944 0.0114 -179.9797 -0.0259 -179.9995 0.0061 -179.9844 -179.9999 0.0096 0.0028 179.9897 -179.992 -0.005 0.0062 179.999 179.998 -0.0093 179.9838 -0.0119 0.0006 -179.9951 179.995 -0.0065 0.0046 -179.9969 -0.0005 -179.999 179.9953 -0.0033 -179.9982 -60.1033 60.103 -0.0035 119.8915 -119.9022 60.0843 179.9865 -60.1193 -119.9421 -0.04 119.8543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4669 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.37D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01132 0.01143 0.01644 0.01660 0.01787 0.01903 0.01960 0.02153 0.02216 0.02258 0.02323 0.02383 0.02433 0.02483 0.02501 0.07470 0.07489 0.07649 0.07658 0.14439 0.16000 0.16000 0.16000 0.16000 0.16002 0.16021 0.16036 0.19124 0.22632 0.24828 0.24975 0.25000 0.25000 0.25000 0.25357 0.31911 0.34325 0.34339 0.34346 0.34352 0.34354 0.34388 0.35170 0.35509 0.35524 0.36200 0.37204 0.39301 0.40480 0.43845 0.44829 0.46993 0.48298 0.49464 0.50112 0.51299 0.54903 0.55521 0.59673 0.63760 RFO step: Lambda=-5.27603212D-05 EMin= 1.13212041D-02 1 2 3 0.00242124 0.00000827 0.00000000 0.00000434 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.65128 2.72211 2.67517 2.71042 2.68409 2.50756 2.69380 2.50223 2.64971 2.69998 2.69889 2.66159 2.67937 2.66855 2.06516 2.06562 2.81259 2.81273 2.07896 2.08797 2.08798 2.08803 2.07894 2.08803 1.81206 1.81957 1.83189 1.84426 2.35081 1.91784 2.01454 2.28959 1.88724 2.10636 1.86246 2.22586 2.19487 1.89400 2.26244 2.12674 2.04680 2.11835 2.11803 2.07706 2.09531 2.11081 1.99302 2.03900 2.25117 1.98722 2.03701 2.25896 1.90126 1.93865 1.93864 1.90508 1.90508 1.87460 1.93943 1.89986 1.93942 1.90568 1.87330 1.90565 3.14151 -0.00008 0.00018 -3.14155 -0.00001 -3.14157 0.00001 -3.14159 3.14156 0.00000 0.00000 3.14159 0.00014 -3.14149 -0.00020 3.14155 0.00003 -3.14157 -3.14159 0.00000 0.00001 3.14157 -3.14157 0.00000 -0.00004 -3.14159 3.14156 0.00001 3.14156 -0.00002 0.00000 -3.14158 -3.14156 0.00002 -0.00002 3.14157 0.00001 -3.14157 3.14159 0.00001 3.14156 -1.04269 1.04262 -0.00004 2.09890 -2.09898 1.04194 3.14122 -1.04275 -2.09981 -0.00054 2.09868 0.00038 0.00176 -0.00049 0.00118 -0.00119 -0.00173 -0.00053 -0.00196 -0.00122 -0.00106 -0.00170 -0.00067 -0.00029 0.00045 -0.00023 -0.00012 -0.00023 -0.00032 -0.00019 -0.00018 -0.00018 -0.00022 -0.00013 -0.00022 -0.00137 -0.00083 0.00027 0.00013 -0.00045 0.00020 0.00025 -0.00072 0.00058 0.00014 0.00030 -0.00042 0.00012 0.00028 -0.00044 0.00016 -0.00043 -0.00011 0.00054 -0.00024 -0.00014 0.00038 0.00006 -0.00056 0.00050 0.00038 -0.00108 0.00070 0.00015 -0.00009 -0.00009 -0.00003 -0.00003 0.00009 -0.00018 0.00027 -0.00018 -0.00004 0.00017 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00378 0.00361 0.00105 0.00308 0.00085 -0.00266 0.00105 -0.00234 -0.00106 -0.00036 -0.00191 -0.00243 -0.00180 0.00262 -0.00047 -0.00071 0.00037 0.00055 -0.00023 -0.00052 -0.00053 -0.00053 -0.00018 -0.00053 -0.00038 -0.00035 0.00199 0.00214 0.00227 -0.00090 -0.00136 0.00060 -0.00029 -0.00032 0.00037 -0.00288 0.00251 0.00005 -0.00212 0.00206 -0.00159 -0.00225 0.00384 -0.00131 -0.00190 0.00321 -0.00110 0.00040 0.00070 -0.00152 -0.00065 0.00217 0.00070 -0.00041 -0.00042 0.00030 0.00030 -0.00046 -0.00027 0.00052 -0.00027 0.00027 -0.00052 0.00027 -0.00005 -0.00007 0.00013 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00008 0.00006 -0.00013 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00056 -0.00056 0.00000 0.00057 -0.00056 -0.00045 0.00005 0.00055 -0.00054 -0.00003 0.00047 -0.00014 0.00348 -0.00068 0.00215 -0.00242 -0.00150 -0.00123 -0.00228 -0.00165 -0.00162 -0.00243 0.00049 0.00064 -0.00046 -0.00032 0.00020 -0.00063 -0.00110 -0.00041 -0.00007 -0.00007 -0.00020 -0.00022 -0.00020 -0.00436 -0.00211 0.00008 -0.00123 -0.00142 0.00034 0.00108 -0.00240 0.00260 -0.00020 0.00120 -0.00068 -0.00052 0.00041 -0.00069 0.00028 -0.00042 -0.00021 0.00063 -0.00022 -0.00028 0.00050 0.00049 -0.00279 0.00229 0.00257 -0.00475 0.00217 0.00045 -0.00032 -0.00031 -0.00028 -0.00027 0.00072 -0.00116 0.00161 -0.00113 -0.00028 0.00121 -0.00027 0.00021 0.00024 -0.00056 -0.00023 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00044 -0.00029 0.00063 0.00024 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00011 -0.00003 0.00013 -0.00001 0.00007 0.00000 0.00002 -0.00004 -0.00014 -0.00010 0.00003 0.00007 -0.00004 -0.00008 0.00003 -0.00001 0.00000 -0.00025 0.00024 0.00001 -0.00024 0.00025 -0.00015 -0.00017 -0.00016 0.00024 0.00022 0.00023 0.00364 0.00709 0.00038 0.00523 -0.00157 -0.00416 -0.00019 -0.00462 -0.00271 -0.00198 -0.00434 -0.00194 -0.00116 0.00216 -0.00078 -0.00050 -0.00027 -0.00054 -0.00064 -0.00060 -0.00060 -0.00073 -0.00039 -0.00073 -0.00474 -0.00246 0.00207 0.00091 0.00085 -0.00057 -0.00028 -0.00180 0.00232 -0.00052 0.00157 -0.00356 0.00200 0.00046 -0.00280 0.00234 -0.00201 -0.00247 0.00447 -0.00153 -0.00218 0.00371 -0.00061 -0.00238 0.00299 0.00105 -0.00540 0.00435 0.00115 -0.00073 -0.00073 0.00002 0.00002 0.00026 -0.00143 0.00213 -0.00140 0.00000 0.00069 0.00000 0.00016 0.00018 -0.00043 -0.00017 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00036 -0.00023 0.00049 0.00019 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00010 -0.00002 0.00011 0.00000 0.00006 0.00002 0.00001 -0.00003 -0.00012 -0.00008 0.00002 0.00006 -0.00003 -0.00007 0.00002 -0.00002 0.00000 0.00032 -0.00032 0.00001 0.00033 -0.00031 -0.00061 -0.00012 0.00039 -0.00030 0.00019 0.00070 2.65492 2.72920 2.67555 2.71564 2.68253 2.50340 2.69361 2.49761 2.64700 2.69800 2.69454 2.65965 2.67821 2.67071 2.06437 2.06512 2.81232 2.81219 2.07832 2.08737 2.08737 2.08730 2.07855 2.08731 1.80732 1.81711 1.83396 1.84517 2.35166 1.91727 2.01425 2.28779 1.88956 2.10584 1.86403 2.22229 2.19686 1.89447 2.25964 2.12908 2.04480 2.11588 2.12251 2.07553 2.09313 2.11452 1.99241 2.03662 2.25416 1.98827 2.03161 2.26331 1.90241 1.93792 1.93791 1.90510 1.90510 1.87486 1.93800 1.90199 1.93802 1.90568 1.87398 1.90565 -3.14152 0.00010 -0.00025 3.14147 0.00002 -3.14159 -0.00002 3.14158 3.14159 0.00000 0.00001 -3.14159 -0.00021 3.14146 0.00029 -3.14145 0.00002 3.14158 -3.14158 -0.00002 -0.00001 -3.14159 3.14159 0.00001 0.00006 3.14158 -3.14151 0.00001 -3.14156 0.00000 0.00001 3.14157 3.14151 -0.00006 0.00001 -3.14156 -0.00002 3.14155 -3.14158 -0.00001 3.14156 -1.04237 1.04230 -0.00003 2.09923 -2.09929 1.04134 3.14110 -1.04236 -2.10011 -0.00035 2.09938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001963 0.000489 0.009865 0.002425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.438809e-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 R22 R23 R24 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 11 12 13 13 13 14 14 14 6 12 7 11 5 11 8 12 6 7 8 9 10 10 15 16 13 14 17 18 19 20 21 22 1.403 1.4405 1.4156 1.4343 1.4204 1.3269 1.4255 1.3241 1.4022 1.4288 1.4282 1.4085 1.4179 1.4121 1.0928 1.0931 1.4884 1.4884 1.1001 1.1049 1.1049 1.1049 1.1001 1.1049 -DE/DX = 0.0004|-DE/DX = 0.0018|-DE/DX = -0.0005|-DE/DX = 0.0012|-DE/DX = -0.0012|-DE/DX = -0.0017|-DE/DX = -0.0005|-DE/DX = -0.002|-DE/DX = -0.0012|-DE/DX = -0.0011|-DE/DX = -0.0017|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 7 5 8 3 3 6 1 1 5 2 2 5 4 4 6 7 7 10 8 8 9 2 2 3 1 1 4 11 11 11 17 17 18 12 12 12 20 20 21 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 11 11 12 6 7 7 5 8 8 5 9 9 6 10 10 10 15 15 9 16 16 3 13 13 4 14 14 17 18 19 18 19 19 20 21 22 21 22 22 103.8235 104.2539 104.9596 105.6683 134.6916 109.884 115.4244 131.1839 108.1308 120.6854 106.7112 127.5321 125.7567 108.5184 129.6284 121.8533 117.2732 121.3724 121.3544 119.007 120.0522 120.9407 114.1914 116.8261 128.9825 113.8591 116.7119 129.429 108.934 111.0763 111.0761 109.1528 109.153 107.4067 111.1209 108.854 111.1203 109.1877 107.3319 109.1857 -DE/DX = -0.0014|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 12 12 6 6 11 11 7 7 11 11 5 5 12 12 8 8 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 4 4 6 6 7 7 15 15 2 2 2 3 3 3 1 1 1 4 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 6 6 12 12 7 7 11 11 5 5 11 11 8 8 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 5 8 4 14 5 9 3 13 6 7 2 13 6 10 1 14 1 8 1 8 2 9 2 9 4 10 4 10 10 15 10 15 9 16 9 16 8 16 8 16 17 18 19 17 18 19 20 21 22 20 21 -180.0049 -0.0045 0.0105 180.0026 -0.0005 -179.9989 0.0004 180.0003 179.9984 -0.0001 -0.0002 -180.0 0.0083 180.0057 -0.0117 -180.0026 0.0019 180.0013 -179.9997 -0.0002 0.0004 -180.0012 180.0016 0.0 -0.002 180.0003 -180.0016 0.0007 -180.0021 -0.0012 -0.0003 180.0006 180.0019 0.0013 -0.0009 -180.0015 0.0007 180.0013 -180.0002 0.0004 179.998 -59.7418 59.7377 -0.0022 120.258 -120.2625 59.699 179.9784 -59.7449 -120.3103 -0.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,13,10,9,12,11,8,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s6;s7;s8s9;s2s3;s1s4;s11;s12;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.582104 0.000000 2.956437 2.292457 0.000000 2.281133 5.441777 4.651395 0.000000 2.392679 2.191149 1.358512 3.525302 0.000000 1.318725 3.486754 2.434945 2.220680 1.364738 0.000000 3.616864 1.365560 2.280588 4.131403 1.372813 2.370559 0.000000 2.229050 4.124754 3.683317 1.371603 2.402004 1.377289 2.787329 0.000000 4.107062 2.516576 3.592767 3.813122 2.419148 2.793478 1.392649 2.475482 0.000000 3.536327 3.734916 4.122147 2.569937 2.769534 2.392036 2.404621 1.415961 1.429000 0.000000 4.182569 1.375561 1.322368 5.591838 2.066676 3.405943 2.149348 4.432132 3.529648 4.469005 0.000000 1.371414 5.576780 4.247703 1.322143 3.430505 2.090069 4.416326 2.108719 4.502475 3.516560 5.396379 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84904 -18.84883 -14.01233 -14.00831 -10.00187 -9.99814 -9.97035 -9.96314 -9.93933 -9.93905 -9.92490 -9.92148 -9.91020 -9.90729 -1.09682 -1.08208 -0.88886 -0.88184 -0.80202 -0.73790 -0.71738 -0.67524 -0.65823 -0.59898 -0.58699 -0.56720 -0.53239 -0.51188 -0.49005 -0.46607 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5.818085 2.179737 3.570709 2.249687 4.564331 3.631192 4.606399 0.000000 1.440478 5.807136 4.645279 1.324124 3.626797 2.238111 4.542530 2.192002 4.587662 3.581162 5.756686 0.000000 5.866314 2.489809 2.541817 7.293162 3.648713 5.020053 3.649106 6.052507 4.965586 6.046866 1.488359 7.160702 0.000000 2.493580 7.214441 5.815248 2.544057 4.974728 3.636403 5.996784 3.661641 6.073908 5.020074 7.021751 1.488434 8.357061 0.000000 5.326222 2.846117 4.512590 4.742782 3.505355 3.948831 2.186468 3.441353 1.092834 2.189608 4.174415 5.623294 5.330580 7.101620 0.000000 4.471918 4.696984 5.376111 2.878461 3.984719 3.472063 3.414020 2.181157 2.185452 1.093079 5.648670 4.102673 7.062427 5.422515 2.542779 0.000000 5.893565 3.405584 2.680103 7.600227 4.020556 5.284517 4.365771 6.480152 5.749140 6.689468 2.118518 7.275715 1.100138 8.334988 6.240540 7.748309 0.000000 6.503824 2.790558 3.255689 7.814563 4.228705 5.597932 4.040077 6.538236 5.251984 6.410492 2.149137 7.755114 1.104906 8.980389 5.485410 7.378151 1.796869 0.000000 6.503856 2.790527 3.255710 7.814594 4.228710 5.597951 4.040056 6.538247 5.251963 6.410489 2.149136 7.755118 1.104909 8.980388 5.485378 7.378151 1.796873 1.781030 0.000000 2.793091 7.521461 5.964506 3.257617 5.271999 4.027564 6.381089 4.241310 6.575850 5.608224 7.208648 2.149781 8.475867 1.104936 7.618584 6.069756 8.368446 9.203067 9.029210 0.000000 3.409721 7.908876 6.718887 2.684991 5.744339 4.353449 6.608797 4.033379 6.466910 5.257434 7.865590 2.117554 9.251022 1.100127 7.425287 5.442233 9.301966 9.846950 9.846865 1.797273 0.000000 2.793412 7.521725 5.964955 3.257299 5.272295 4.027756 6.381266 4.241224 6.575851 5.608086 7.209051 2.149777 8.476332 1.104940 7.618549 6.069477 8.369000 9.029608 9.203547 1.780224 1.797254 0.000000 1.6498514 0.4472779 0.3534548 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4625 LenP2D= 16093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.735835138644 -644.740688856481 -0.004853717837 -644.891594776177 -0.150905919695 -644.923507798482 -0.031913022306 -644.954068337826 -0.030560539344 -644.956038780435 -0.001970442608 -644.956126727181 -0.000087946746 -644.956134139885 -0.000007412704 -644.956138913252 -0.000004773367 -644.956159986574 -0.000021073323 -644.956160177282 -0.000000190707 -644.956160143086 0.000000034196 -644.956160213419 -0.000000070333 -644.956160218785 -0.000000005366 -644.956160219025 -0.000000000240 -644.956160219050 -0.000000000025 -644.956160219045 0.000000000005 -644.956160219 17 6.435311505558e+02 -3.205723473658e+03 1.066795706623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.16009123e-01 1.15507861e-01 -1.02827353e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015329355 0.049418969 -0.000041075 0.027819787 -0.022640517 -0.000007550 0.032230356 0.021676097 -0.000000207 -0.034030276 0.001637716 -0.000040054 -0.038727832 0.012913299 -0.000005048 0.054333903 -0.019554290 0.000019877 -0.020363290 -0.035120137 0.000009688 0.031149489 -0.037384960 -0.000005645 -0.019674087 -0.009027101 0.000003543 0.010270127 -0.013025843 0.000004440 0.030471684 0.045396128 0.000005932 -0.059392892 0.001967082 0.000060730 0.004116624 0.006851842 0.000055281 -0.009064778 -0.000068543 0.000007844 0.001973085 -0.005925105 -0.000002119 -0.002516183 -0.004229089 0.000000517 -0.002740807 0.003316050 0.000000735 0.005700066 -0.002394324 0.004374543 0.005737179 -0.002413575 -0.004430323 0.000015813 0.006161331 -0.004422181 -0.001997939 -0.003710000 -0.000006150 0.000019324 0.006154973 0.004417221 0.059392892 0.018825727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -644.990415592172 -644.990558254756 -0.000142662584 -644.990512497231 0.000045757525 -644.990616523323 -0.000104026092 -644.990620816443 -0.000004293120 -644.990570061419 0.000050755024 -644.990569960910 0.000000100509 -644.990570288131 -0.000000327221 -644.990570363658 -0.000000075527 -644.990570390742 -0.000000027084 -644.990570391886 -0.000000001144 -644.990570391922 -0.000000000036 -644.990570391952 -0.000000000030 -644.990570392 13 6.421075545363e+02 -3.155073336456e+03 1.042521437422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841321 -18.839215 -14.019104 -14.013741 -10.008018 -10.003415 -9.980412 -9.979565 -9.960086 -9.949695 -9.929310 -9.927053 -9.919526 -9.916554 -1.039665 -1.036986 -0.865523 -0.860541 -0.794684 -0.725941 -0.713937 -0.676941 -0.656029 -0.579418 -0.576270 -0.557928 -0.515269 -0.501452 -0.478831 -0.453502 -0.440366 -0.426343 -0.413625 -0.405412 -0.383641 -0.381905 -0.376807 -0.370341 -0.369112 -0.366173 -0.342233 -0.326680 -0.315328 -0.303502 -0.283369 -0.246464 -0.243045 -0.220404 -0.216680 -0.071912 -0.056213 -0.022587 0.000658 0.046203 0.061208 0.086029 0.088686 0.100739 0.107846 0.123963 0.132576 0.136389 0.141885 0.144570 0.151222 0.159383 0.167957 0.170882 0.178633 0.197503 0.209753 0.229968 0.238058 0.239132 0.244677 0.255530 0.258335 0.270095 0.282677 0.299587 0.305084 0.313796 0.325584 0.325984 0.330712 0.350105 0.365393 0.365700 0.370152 0.371077 0.386973 0.388447 0.402709 0.414821 0.415404 0.432695 0.454261 0.477492 0.483104 0.484946 0.510756 0.511771 0.534843 0.546281 0.597797 0.613307 0.618274 0.624156 0.629353 0.631763 0.657391 0.688694 0.716591 0.751662 0.770047 0.795908 0.805462 0.853403 0.864476 0.881093 0.885228 0.918098 0.934202 0.959807 0.983133 1.046265 1.050900 1.051491 1.066467 1.097351 1.097465 1.132325 1.167827 1.186280 1.229089 1.255699 1.286519 1.377659 1.419226 1.478662 1.721154 1.775897 22.308421 22.413073 22.425139 22.541148 22.560517 22.602356 22.608274 22.617782 22.691352 22.760298 31.520403 31.534329 41.499411 41.524987 29.115361 29.115235 22.046329 22.046240 15.955714 15.955758 15.952700 15.953688 15.952338 15.953128 15.955300 15.955507 15.955223 15.955279 2.362282 2.392260 2.217536 2.220341 1.619836 1.634215 1.608511 1.641453 1.714903 1.783245 1.813283 1.658857 1.983696 1.760061 1.574512 1.458855 1.243577 1.283205 1.516450 1.615603 1.024570 1.486287 1.438620 1.334704 1.301380 1.454125 2.110504 2.061461 1.458798 1.798765 1.550366 2.025809 2.005875 1.562688 1.469342 1.748850 1.951457 1.873691 1.957541 2.216612 1.937918 2.012799 1.459625 1.448151 2.100341 1.651735 1.353853 1.615911 1.313036 1.097742 1.939646 1.466405 1.081152 1.073809 1.617759 2.121938 1.717926 1.275582 1.184760 1.256379 1.201832 1.624147 1.277628 1.466848 1.941216 1.319688 2.038876 1.323378 1.926628 1.693137 1.498361 1.966034 2.057558 1.457625 1.356033 2.521701 2.390920 2.362123 2.718070 2.239411 1.419022 1.976906 2.870977 2.815587 2.117146 1.471602 1.627829 2.145241 2.899162 1.977737 2.535833 2.770272 2.036249 2.157805 2.027590 1.995549 2.993004 2.230563 2.156084 2.616144 2.648605 2.653333 2.587456 2.793067 2.941459 2.763929 2.612056 2.520742 2.582508 2.750626 2.792816 2.528466 2.530880 2.905785 2.805937 2.687257 2.704409 3.133068 2.709640 3.027940 2.956068 2.811353 2.530060 3.017647 4.030297 4.065242 5.407947 5.436052 57.407430 57.411018 57.409846 57.406954 57.409350 57.390892 57.387580 57.390443 57.399810 57.384650 80.068140 80.067793 105.843403 105.842134 6.421075545363D+02 PT455.500S 2017-07-17T12:24:24.000+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 O O N N C C C C C C C C C C H H H H H H H H -0.153441 -0.198058 -0.035631 -0.026268 -0.139397 0.125132 0.253555 -0.061685 -0.353578 -0.281110 0.198421 0.180218 -0.773049 -0.768722 0.254974 0.251582 0.264787 0.249492 0.249530 0.249764 0.263713 0.249770 0.00000 -10.00341 -9.98041 -9.97956 -9.96009 -9.94969 -9.92931 -9.92705 -9.91953 -9.91655 -1.03967 -1.03699 -0.86552 -0.86054 -0.79468 -0.72594 -0.71394 -0.67694 -0.65603 -0.57942 -0.57627 -0.55793 -0.51527 -0.50145 -0.47883 -0.45350 -0.44037 -0.42634 -0.41363 -0.40541 -0.38364 -0.38191 -0.37681 -0.37034 -0.36911 -0.36617 -0.34223 -0.32668 -0.31533 -0.30350 -0.28337 -0.24646 -0.24305 -0.22040 -0.21668 -0.07191 -0.05621 -0.02259 0.00066 0.04620 0.06121 0.08603 0.08869 0.10074 0.10785 0.12396 0.13258 0.13639 0.14188 0.14457 0.15122 0.15938 0.16796 0.17088 0.17863 0.19750 0.20975 0.22997 0.23806 0.23913 0.24468 0.25553 0.25833 0.27010 0.28268 0.29959 0.30508 0.31380 0.32558 0.32598 0.33071 0.35010 0.36539 0.36570 0.37015 0.37108 0.38697 0.38845 0.40271 0.41482 0.41540 0.43269 0.45426 0.47749 0.48310 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84132 -18.83922 -14.01910 -14.01374 -10.00802 -10.00341 -9.98041 -9.97956 -9.96009 -9.94969 -9.92931 -9.92705 -9.91953 -9.91655 -1.03967 -1.03699 -0.86552 -0.86054 -0.79468 -0.72594 -0.71394 -0.67694 -0.65603 -0.57942 -0.57627 -0.55793 -0.51527 -0.50145 -0.47883 -0.45350 -0.44037 -0.42634 -0.41363 -0.40541 -0.38364 -0.38191 -0.37681 -0.37034 -0.36911 -0.36617 -0.34223 -0.32668 -0.31533 -0.30350 -0.28337 -0.24646 -0.24305 -0.22040 -0.21668 -0.07191 -0.05621 -0.02259 0.00066 0.04620 0.06121 0.08603 0.08869 0.10074 0.10785 0.12396 0.13258 0.13639 0.14188 0.14457 0.15122 0.15938 0.16796 0.17088 0.17863 0.19750 0.20975 0.22997 0.23806 0.23913 0.24468 0.25553 0.25833 0.27010 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13245 0.85917 0.96180 0.90465 0.98936 1.18481 1.23084 0.16852 0.34609 0.45293 1.13244 0.85918 0.96055 0.90398 1.09432 1.07974 1.23209 0.27904 0.24729 0.46008 1.15985 0.83020 0.89476 0.77163 0.90410 1.11646 0.87977 -0.08215 0.28965 0.28920 1.15984 0.83021 0.89360 0.76554 1.01462 1.01366 0.87584 0.16976 0.05041 0.29655 1.17425 0.81394 0.75352 0.41520 0.91144 0.85978 0.85692 -0.02094 0.07762 0.23894 1.17431 0.81383 0.76385 0.33736 0.89335 0.82210 0.86022 -0.08021 0.04326 0.20119 1.17438 0.81387 0.76893 0.33740 0.73491 0.96422 0.85522 -0.00533 -0.08838 0.21011 1.17432 0.81395 0.76031 0.40703 0.83562 0.93082 0.83756 0.00081 0.01982 0.23747 1.17432 0.81416 0.74622 0.55329 0.91657 0.92224 0.79486 0.06114 0.12217 0.24801 1.17437 0.81410 0.75063 0.55661 0.91312 0.93389 0.76677 0.02684 0.14052 0.23536 1.17459 0.81393 0.79747 0.31345 0.94561 0.72486 0.80339 -0.07169 0.06740 0.20211 1.17459 0.81394 0.79724 0.31608 0.80536 0.86187 0.80700 -0.04325 0.04417 0.20275 1.17414 0.81436 0.72520 0.71531 0.87156 0.94316 0.94125 0.16145 0.21248 0.20489 1.17414 0.81436 0.72525 0.71471 0.88436 0.92954 0.94168 0.17505 0.19627 0.20658 0.51024 0.23350 0.51106 0.22941 0.50400 0.23357 0.50366 0.24660 0.50366 0.24660 0.50360 0.24621 0.50434 0.23610 0.50360 0.24621 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 O O N N C C C C C C C C C C H H H H H H H H -0.230614 -0.248723 -0.053471 -0.070030 -0.080688 0.170740 0.234675 -0.017719 -0.352984 -0.312211 0.228876 0.220242 -0.763790 -0.761940 0.256266 0.259530 0.262426 0.249736 0.249734 0.250188 0.259567 0.250190 0.00000 4.02523768e-01 -2.02615446e-02 -6.66432919e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0231 -0.0515 -0.0002 1.0244 -64.0865 -78.7867 -81.0953 -4.1082 0.0012 -0.0002 10.5697 -4.1305 -6.4392 -4.1082 0.0012 -0.0002 20.2210 -44.2547 -0.0068 -2.9573 53.2691 -0.0038 0.6520 0.1979 -0.0041 0.0008 -2633.2951 -824.4272 -94.2474 -26.4946 -0.0166 -12.4553 -0.0070 -0.0444 0.0006 -609.3687 -507.7465 -172.2969 0.0068 -0.0107 -7.5056 0 -644.9905704 7.253E-9 9.607E-4 7.8583045,-3.0709508,-4.7873537,-3.0543681,0.0008681,-0.0001758 C01[X(C10H8N2O2)] 0.4025238 -0.0202615 -0.0000666 @ 0.001511494 0.002722314 -0.000013639 0.000079993 -0.001872992 -0.000001650 0.000477034 -0.001830703 -0.000000550 0.000485856 0.001659666 -0.000022508 0.000108748 -0.000180745 0.000001234 -0.000186572 -0.002418780 0.000000567 -0.000633559 0.001195487 0.000001744 0.000817721 0.001611412 0.000010868 0.000908571 -0.000048282 0.000000366 -0.000672531 0.000018712 0.000000965 -0.001749906 0.002627541 0.000000387 -0.001565253 -0.003930914 0.000020791 0.000117238 -0.000285470 -0.000001389 0.000364582 0.000449415 0.000002429 0.000145633 0.000363447 -0.000000213 -0.000154005 0.000234287 -0.000000450 0.000101579 -0.000180703 0.000000001 -0.000158609 0.000058491 -0.000105301 -0.000159370 0.000059195 0.000106673 0.000076443 -0.000224454 0.000104484 0.000009276 0.000195552 0.000000080 0.000075639 -0.000222477 -0.000104886 180.11919999999992 AuxInfo=1/0/N:14,13,10,9,12,11,8,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s6;s7;s8s9;s2s3;s1s4;s11;s12;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000143315 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,10,9,12,11,8,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s6;s7;s8s9;s2s3;s1s4;s11;s12;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32650.inp" -scrdir="/scratch/" chk=000143315-Freq.chk nprocshared=8 mem=21GB #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 000143315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003924 0.000959 0.017855 0.005525 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.535019e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.4537899043 156 368 156 49 49 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 22 22 22 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,10,9,12,11,8,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s6;s7;s8s9;s2s3;s1s4;s11;s12;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834165 0.000000 3.325256 2.319008 0.000000 2.317607 5.539165 4.920893 0.000000 2.554455 2.282240 1.420361 3.644549 0.000000 1.402999 3.580359 2.604768 2.316245 1.402166 0.000000 3.761013 1.415641 2.332220 4.153739 1.428769 2.393246 0.000000 2.292425 4.146503 3.847715 1.425497 2.459613 1.428189 2.745107 0.000000 4.234187 2.533206 3.690973 3.809663 2.525260 2.856435 1.408454 2.438498 0.000000 3.642507 3.764077 4.284087 2.573052 2.892019 2.487450 2.408454 1.417864 1.412133 0.000000 4.532244 1.434290 1.326944 5.818085 2.179737 3.570708 2.249687 4.564331 3.631192 4.606399 0.000000 1.440478 5.807136 4.645279 1.324124 3.626797 2.238111 4.542530 2.192001 4.587661 3.581161 5.756685 0.000000 5.866314 2.489809 2.541818 7.293162 3.648712 5.020053 3.649107 6.052507 4.965586 6.046866 1.488360 7.160702 0.000000 2.493580 7.214441 5.815247 2.544057 4.974728 3.636402 5.996785 3.661640 6.073908 5.020073 7.021751 1.488434 8.357061 0.000000 5.326221 2.846118 4.512589 4.742782 3.505355 3.948831 2.186468 3.441353 1.092834 2.189607 4.174415 5.623294 5.330580 7.101620 0.000000 4.471919 4.696985 5.376111 2.878461 3.984720 3.472063 3.414020 2.181157 2.185453 1.093080 5.648670 4.102673 7.062428 5.422515 2.542779 0.000000 5.893565 3.405583 2.680104 7.600227 4.020556 5.284517 4.365772 6.480152 5.749140 6.689468 2.118518 7.275716 1.100138 8.334988 6.240540 7.748310 0.000000 6.503824 2.790558 3.255689 7.814563 4.228704 5.597932 4.040077 6.538236 5.251984 6.410492 2.149138 7.755113 1.104907 8.980389 5.485410 7.378152 1.796869 0.000000 6.503856 2.790526 3.255710 7.814594 4.228710 5.597951 4.040056 6.538247 5.251963 6.410489 2.149137 7.755118 1.104908 8.980388 5.485377 7.378152 1.796873 1.781030 0.000000 2.793091 7.521462 5.964506 3.257617 5.271999 4.027564 6.381090 4.241310 6.575850 5.608224 7.208648 2.149781 8.475867 1.104936 7.618584 6.069756 8.368446 9.203067 9.029210 0.000000 3.409721 7.908876 6.718887 2.684991 5.744339 4.353448 6.608797 4.033379 6.466910 5.257434 7.865589 2.117554 9.251022 1.100127 7.425287 5.442232 9.301967 9.846950 9.846865 1.797273 0.000000 2.793412 7.521725 5.964955 3.257298 5.272295 4.027756 6.381266 4.241223 6.575850 5.608086 7.209050 2.149776 8.476333 1.104940 7.618548 6.069476 8.369000 9.029608 9.203547 1.780224 1.797254 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,10,9,12,11,8,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s6;s7;s8s9;s2s3;s1s4;s11;s12;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6498515 0.4472780 0.3534549 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= 5050 NPrTT= 26424 LenC2= 4625 LenP2D= 16093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.782554687173 -644.772924693992 0.009629993180 -644.925944384209 -0.153019690217 -644.955950450687 -0.030006066478 -644.987621598795 -0.031671148108 -644.990442494500 -0.002820895705 -644.990573430796 -0.000130936296 -644.990605743829 -0.000032313033 -644.990612653074 -0.000006909245 -644.990572133460 0.000040519613 -644.990572343533 -0.000000210072 -644.990572310458 0.000000033075 -644.990572396622 -0.000000086164 -644.990572398248 -0.000000001626 -644.990572398537 -0.000000000288 -644.990572398568 -0.000000000031 -644.990572398573 -0.000000000005 -644.990572399 17 6.421075488777e+02 -3.155073369459e+03 1.042521458278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 2818572288 MDV= 2743489866 LenX= 2743489866 LenY= 2743465089 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929951. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 4.14D+02 1.35D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 1.49D+02 2.06D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 8.92D-01 1.04D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 3.79D-04 2.12D-03. 53 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 6.59D-08 2.66D-05. 12 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 9.80D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 1.51D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.327 -0.253 131.492 -0.003 -0.001 59.844 354.889 -8.610 293.867 -0.004 0.000 92.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.300S 2017-07-17T12:25:50.000+02:00 -18.84132 -18.83921 -14.01910 -14.01374 -10.00802 -10.00342 -9.98041 -9.97956 -9.96009 -9.94970 -9.92931 -9.92705 -9.91953 -9.91655 -1.03967 -1.03699 -0.86552 -0.86054 -0.79468 -0.72594 -0.71394 -0.67694 -0.65603 -0.57942 -0.57627 -0.55793 -0.51527 -0.50145 -0.47883 -0.45350 -0.44037 -0.42634 -0.41363 -0.40541 -0.38364 -0.38191 -0.37681 -0.37034 -0.36911 -0.36617 -0.34223 -0.32668 -0.31533 -0.30350 -0.28337 -0.24646 -0.24305 -0.22040 -0.21668 -0.07191 -0.05621 -0.02259 0.00066 0.04620 0.06121 0.08603 0.08869 0.10074 0.10785 0.12396 0.13258 0.13639 0.14188 0.14457 0.15122 0.15938 0.16796 0.17088 0.17863 0.19750 0.20975 0.22997 0.23806 0.23913 0.24468 0.25553 0.25834 0.27009 0.28268 0.29959 0.30508 0.31380 0.32558 0.32598 0.33071 0.35011 0.36539 0.36570 0.37015 0.37108 0.38697 0.38845 0.40271 0.41482 0.41540 0.43269 0.45426 0.47749 0.48310 0.48494 0.51076 0.51177 0.53484 0.54628 0.59780 0.61331 0.61828 0.62416 0.62935 0.63176 0.65739 0.68869 0.71659 0.75166 0.77005 0.79591 0.80546 0.85340 0.86448 0.88109 0.88523 0.91810 0.93420 0.95981 0.98313 1.04626 1.05090 1.05149 1.06647 1.09735 1.09746 1.13232 1.16783 1.18628 1.22909 1.25570 1.28652 1.37766 1.41922 1.47866 1.72115 1.77590 22.30842 22.41307 22.42514 22.54115 22.56052 22.60236 22.60827 22.61778 22.69135 22.76030 31.52040 31.53433 41.49941 41.52499 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 O O N N C C C C C C C C C C H H H H H H H H -0.230614 -0.248720 -0.053473 -0.070027 -0.080661 0.170712 0.234673 -0.017727 -0.352975 -0.312204 0.228859 0.220244 -0.763784 -0.761941 0.256268 0.259527 0.262426 0.249736 0.249735 0.250189 0.259568 0.250191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.230614 -0.248720 -0.053473 -0.070027 -0.080661 0.170712 0.234673 -0.017727 -0.096708 -0.052677 0.228859 0.220244 -0.001888 -0.001994 0.00000 -4.02734851e-01 1.53821419e-02 -6.71963099e-05 1.95326862e+02 -2.53134167e-01 1.31491858e+02 -2.68980214e-03 -5.84464034e-04 5.98438534e+01 -0.0010 -0.0006 -0.0005 7.4073 8.6110 16.1233 90.0937 103.9488 108.6088 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 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 90.0649 103.9362 108.5961 138.0352 166.2510 226.2812 234.9013 277.1482 314.8271 372.6333 375.8232 435.9917 477.9199 523.0580 554.3326 623.1209 625.6699 627.4824 682.7504 697.3643 759.4327 762.7249 791.2199 815.3645 828.5332 845.9039 947.0034 977.4517 995.5713 1004.4557 1048.2882 1048.6432 1055.7651 1127.3235 1142.4067 1172.0185 1228.3735 1233.8899 1246.6420 1385.9321 1399.1352 1399.9814 1410.6924 1452.1443 1454.4823 1454.8409 1458.4681 1468.0476 1553.7138 1568.4871 1608.4507 1655.9184 2997.0817 2997.1452 3075.4518 3075.8431 3131.2042 3131.3284 3168.8475 3187.9229 2.5779 1.0494 1.2688 3.7417 3.5211 6.7716 5.3543 3.0096 4.5365 6.5887 4.7595 5.3755 6.8134 4.0264 4.0213 5.7450 6.6502 5.5548 4.9165 5.6799 7.5948 8.5883 5.8485 1.5161 7.8689 8.4503 1.3271 2.4498 7.0282 2.1017 1.4860 1.4833 2.7302 2.3443 2.3551 3.2550 2.7210 6.7703 6.6117 2.7805 1.2446 1.2982 4.7019 1.8367 1.0438 1.0440 1.1070 1.8784 7.0017 8.1056 8.6608 10.8457 1.0381 1.0381 1.0976 1.0976 1.0986 1.0986 1.0888 1.0978 0.0123 0.0067 0.0088 0.0420 0.0573 0.2043 0.1741 0.1362 0.2649 0.5390 0.3961 0.6020 0.9169 0.6490 0.7280 1.3143 1.5338 1.2886 1.3503 1.6275 2.5808 2.9437 2.1572 0.5939 3.1826 3.5626 0.7012 1.3790 4.1043 1.2494 0.9621 0.9610 1.7930 1.7553 1.8109 2.6343 2.4190 6.0731 6.0540 3.1467 1.4355 1.4991 5.5130 2.2819 1.3010 1.3020 1.3873 2.3852 9.9586 11.7490 13.2016 17.5221 5.4942 5.4943 6.1165 6.1183 6.3461 6.3467 6.4418 6.5734 4.0870 0.4966 0.9410 0.1164 3.2629 0.9738 6.5686 3.3083 0.0238 0.2156 3.1117 0.0875 1.1563 0.0783 2.6184 0.9551 0.8111 0.7754 8.7529 14.2372 14.5215 0.6431 2.1039 56.1372 40.0185 28.2153 0.0285 10.4266 100.6658 6.5800 4.1326 6.7969 7.0319 38.5727 24.3769 64.1913 28.2909 0.7110 7.3365 44.6003 10.1404 9.9119 1.7010 20.4728 19.4393 18.2793 39.9521 0.7706 110.4056 29.7731 15.4984 6.8410 18.1185 5.2311 8.4271 9.2863 3.9597 3.8925 0.2159 4.0403 8 8 7 7 6 6 6 6 6 6 6 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