Gaussian 09 GINC-KIMIK2110 CBGUSER 000154929 EM64L-G09RevD.01 1-Sep-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 166.07119999999998 1 1 AuxInfo=1/0/N:12,9,8,11,10,5,7,6,4,2,3,1/CRV:1.3,4.3,5.3,7.1,8.2,11.1/rA:20OOO1ONN2N1CCC3C3C3HHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s3s8;s1s4;s6s11;s8;s9;s9;s5;s5;s2;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9803.inp" -scrdir="/scratch/" chk=000154929.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 000154929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 8 8 8 9 9 11 12 9 11 10 18 10 11 20 8 16 17 7 12 9 10 13 14 15 12 19 1.4239 1.3876 1.3588 0.9809 1.2228 1.3858 0.9731 1.4619 1.0198 1.0197 1.0832 1.4567 1.5261 1.5168 1.0957 1.0988 1.098 1.3399 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 8 8 16 5 5 5 9 9 10 1 1 1 8 8 14 2 2 3 1 1 4 6 6 11 1 2 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 11 18 20 16 17 17 9 10 13 10 13 13 8 14 15 14 15 15 3 8 8 4 12 12 11 19 19 113.8803 111.8601 107.8851 109.9684 109.4458 105.7483 109.7753 107.4011 109.1831 110.6144 111.1942 108.5798 109.4049 108.9921 109.8435 110.0418 109.5 109.0452 123.2429 110.4696 126.2865 120.5309 118.3406 121.1285 120.6308 118.304 121.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 7 7 6 6 12 12 20 20 -1 -2 179.9834 estimate D2E/DX2|estimate D2E/DX2 180.0294 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 11 11 11 9 9 18 18 20 20 16 16 16 17 17 17 5 5 5 10 10 10 13 13 13 5 5 9 9 13 13 1 1 4 4 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 9 9 9 11 11 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 8 14 15 4 12 3 8 1 12 9 10 13 9 10 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 6 19 6 19 -179.4377 60.1978 -59.2144 -0.0032 -179.9954 0.1827 179.8384 -179.9956 -0.0036 55.476 -64.8398 177.6071 -60.2789 179.4054 61.8522 -176.505 -56.7838 63.0618 -58.1596 61.5616 -178.5928 62.5694 -177.7094 -57.8638 -147.336 32.3067 92.8818 -87.4755 -29.3907 150.252 179.9974 0.0061 0.0053 -179.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3566 LenP2D= 12380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.60D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00296 0.00454 0.00612 0.01116 0.01318 0.02311 0.02659 0.02753 0.02932 0.03808 0.04271 0.04959 0.05142 0.05714 0.06452 0.06568 0.08296 0.11572 0.12111 0.14179 0.15122 0.15448 0.15808 0.16056 0.16140 0.16400 0.18939 0.21932 0.22766 0.24253 0.25390 0.25885 0.26848 0.28000 0.30361 0.33393 0.33851 0.34046 0.34274 0.35485 0.38547 0.42099 0.44388 0.45637 0.48063 0.50345 0.51273 0.52116 0.53539 0.57419 0.61107 0.93768 1.59041 RFO step: Lambda=-3.98333329D-07. 1 2 3 0.00235329 0.00000660 0.00000000 0.00000624 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.89561 2.50072 2.60127 1.88297 2.37684 2.55538 1.87243 2.74191 1.92758 1.92459 2.21225 2.53134 2.92969 2.92181 2.08984 2.08037 2.07403 2.68676 2.06199 2.12188 1.95137 2.05193 2.06589 2.05567 2.00604 1.85075 2.01118 1.89743 1.94320 1.89997 1.85926 1.91981 1.89968 1.80947 1.96627 1.91637 1.94573 2.15578 1.94097 2.18644 2.04936 2.02629 2.20426 2.13191 2.04766 2.10359 3.18880 3.13631 1.84248 -0.31953 -2.39244 0.37748 -2.84552 0.00631 -3.13661 -2.83487 0.39746 1.44046 -0.71751 -2.80233 -2.29986 1.82536 -0.25946 3.06043 -1.09998 1.07985 -1.02276 1.10002 -3.00333 1.02174 -3.13867 -0.95884 -0.90273 2.23751 -3.01106 0.12918 1.20304 -1.93990 -2.99699 0.13554 0.05492 -3.09574 -0.00013 0.00007 -0.00014 0.00002 0.00001 -0.00004 -0.00007 -0.00014 0.00001 0.00000 -0.00006 -0.00003 0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00005 0.00001 0.00007 -0.00006 0.00004 0.00004 -0.00002 -0.00010 0.00000 0.00002 -0.00003 0.00000 0.00006 0.00001 -0.00007 0.00003 0.00008 0.00007 -0.00015 0.00005 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00006 0.00000 -0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00028 -0.00007 -0.00005 0.00007 -0.00004 0.00003 0.00002 -0.00070 -0.00003 -0.00003 -0.00023 0.00027 0.00036 0.00088 -0.00002 0.00003 -0.00003 -0.00007 -0.00001 -0.00009 0.00021 -0.00005 0.00062 0.00037 0.00003 0.00069 0.00011 0.00000 -0.00068 -0.00001 -0.00011 -0.00017 -0.00021 0.00013 -0.00010 0.00004 0.00032 0.00009 0.00014 -0.00023 0.00001 0.00025 -0.00027 -0.00007 -0.00033 0.00040 -0.00028 0.00016 0.00019 0.00057 0.00023 0.00079 0.00057 -0.00016 -0.00070 0.00450 0.00473 -0.00229 -0.00201 -0.00195 -0.00053 -0.00025 -0.00018 -0.00041 -0.00087 -0.00050 -0.00023 -0.00069 -0.00032 -0.00077 -0.00123 -0.00085 -0.00107 -0.00162 -0.00153 -0.00209 -0.00108 -0.00163 0.00140 0.00075 0.00117 0.00052 -0.00032 0.00022 -0.00029 -0.00003 0.00008 -0.00003 -0.00011 -0.00014 0.00000 -0.00002 0.00004 -0.00014 0.00000 -0.00009 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00024 -0.00010 0.00010 0.00011 0.00043 0.00005 0.00029 0.00007 -0.00012 -0.00009 -0.00032 0.00014 -0.00006 0.00030 0.00008 0.00016 -0.00051 0.00003 0.00016 -0.00006 -0.00010 0.00040 -0.00029 -0.00023 -0.00020 0.00008 0.00011 0.00030 -0.00022 -0.00110 -0.00146 -0.00168 0.00131 -0.00025 -0.00008 -0.00006 0.00199 0.00372 -0.00402 -0.00417 -0.00430 -0.00298 -0.00312 -0.00326 -0.00064 -0.00018 -0.00042 -0.00041 0.00005 -0.00019 -0.00049 -0.00004 -0.00028 0.00196 0.00197 0.00159 0.00161 0.00195 0.00196 0.00157 0.00128 -0.00011 -0.00040 -0.00060 0.00015 -0.00034 0.00004 0.00004 0.00000 -0.00009 -0.00084 -0.00004 -0.00005 -0.00019 0.00012 0.00035 0.00078 -0.00004 -0.00001 -0.00005 -0.00009 0.00001 0.00015 0.00011 0.00004 0.00073 0.00080 0.00008 0.00098 0.00018 -0.00012 -0.00077 -0.00033 0.00003 -0.00022 0.00009 0.00021 0.00006 -0.00048 0.00034 0.00025 0.00009 -0.00034 0.00041 -0.00005 -0.00050 -0.00028 -0.00024 0.00051 0.00002 -0.00005 -0.00090 -0.00089 -0.00144 0.00210 0.00032 -0.00024 -0.00077 0.00650 0.00845 -0.00631 -0.00618 -0.00625 -0.00350 -0.00337 -0.00344 -0.00105 -0.00106 -0.00092 -0.00064 -0.00064 -0.00051 -0.00126 -0.00126 -0.00113 0.00089 0.00035 0.00006 -0.00048 0.00087 0.00033 0.00297 0.00203 0.00106 0.00012 2.89500 2.50087 2.60094 1.88301 2.37688 2.55539 1.87234 2.74108 1.92754 1.92454 2.21206 2.53146 2.93004 2.92260 2.08980 2.08036 2.07399 2.68668 2.06200 2.12203 1.95147 2.05197 2.06663 2.05646 2.00612 1.85173 2.01136 1.89731 1.94243 1.89963 1.85929 1.91959 1.89977 1.80969 1.96633 1.91589 1.94607 2.15603 1.94105 2.18610 2.04977 2.02624 2.20375 2.13163 2.04741 2.10410 3.18882 3.13626 1.84158 -0.32043 -2.39388 0.37958 -2.84520 0.00607 -3.13737 -2.82837 0.40591 1.43415 -0.72369 -2.80858 -2.30336 1.82198 -0.26290 3.05937 -1.10103 1.07893 -1.02340 1.09938 -3.00384 1.02048 -3.13993 -0.95997 -0.90184 2.23786 -3.01100 0.12870 1.20391 -1.93957 -2.99402 0.13757 0.05599 -3.09562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000045 0.008703 0.002354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.347975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 5 5 5 6 6 8 8 8 9 9 11 12 9 11 10 18 10 11 20 8 16 17 7 12 9 10 13 14 15 12 19 1.5323 1.3233 1.3765 0.9964 1.2578 1.3523 0.9908 1.451 1.02 1.0185 1.1707 1.3395 1.5503 1.5462 1.1059 1.1009 1.0975 1.4218 1.0912 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 8 8 16 5 5 5 9 9 10 1 1 1 8 8 14 2 2 3 1 1 4 6 6 11 1 2 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 11 18 20 16 17 17 9 10 13 10 13 13 8 14 15 14 15 15 3 8 8 4 12 12 11 19 19 121.5746 111.805 117.5667 118.3671 117.7809 114.9377 106.04 115.2321 108.7148 111.3373 108.8601 106.5277 109.997 108.8437 103.6752 112.6589 109.8 111.4821 123.517 111.2092 125.2737 117.4198 116.0977 126.2946 122.1492 117.3221 120.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 7 6 12 20 -1 182.705 -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 11 11 11 9 9 18 18 20 20 16 16 16 17 17 17 5 5 5 10 10 10 13 13 13 5 5 9 9 13 13 1 1 4 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 9 9 9 11 11 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 8 14 15 4 12 3 8 1 12 9 10 13 9 10 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 6 19 6 105.5664 -18.3079 -137.0767 21.6281 -163.0364 0.3613 -179.7144 -162.4259 22.7727 82.5324 -41.1103 -160.5616 -131.772 104.5852 -14.8661 175.3496 -63.024 61.8708 -58.5996 63.0268 -172.0784 58.5413 -179.8323 -54.9375 -51.7229 128.1998 -172.521 7.4017 68.9293 -111.148 -171.7148 7.7657 3.1469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 0 166.07119999999998 AuxInfo=1/0/N:12,9,8,11,10,5,7,6,4,2,3,1/CRV:1.3,4.3,5.3,7.1,8.2,11.1/rA:20OOO1ONN2N1CCC3C3C3HHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s3s8;s1s4;s6s11;s8;s9;s9;s5;s5;s2;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.986900 0.000000 3.746610 2.272362 0.000000 2.408300 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-0.12770 -0.39499 -0.37787 0.03146 0.39363 0.03529 -0.25541 0.27368 -0.07813 -2.01581 1.44258 -0.35278 0.23735 0.18614 0.03697 0.16967 -0.14471 -0.46918 -0.10855 -0.06799 -0.72208 -0.38460 0.20787 0.45306 0.02237 0.19919 0.23072 -0.06243 -0.03611 0.00200 -0.03582 -0.03190 -0.00332 0.00108 -0.02424 -0.00414 0.03273 -0.03084 -0.00229 0.00344 -0.00165 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13242 0.85917 0.96211 0.89170 0.96658 1.19762 1.25295 0.14275 0.34427 0.41504 1.13230 0.85942 0.95342 0.86764 1.24807 1.00603 1.22066 0.48745 0.18824 0.42780 1.13252 0.85914 0.97990 0.83981 1.01775 1.30742 1.06201 0.32090 0.44244 0.22323 1.13234 0.85935 0.96050 0.88868 1.09669 1.10857 1.24593 0.26856 0.32380 0.45015 1.15946 0.83087 0.85560 0.80231 1.11450 0.94590 0.98620 0.44028 0.17896 0.14878 1.15953 0.83053 0.89724 0.51735 1.04153 0.98264 0.99464 -0.01601 0.26394 0.26430 1.16059 0.82925 0.97503 0.88522 1.02259 0.76097 0.86918 0.09349 0.11156 0.13866 1.17425 0.81405 0.73403 0.59477 0.82540 0.85095 0.96409 0.01695 0.05664 0.23546 1.17438 0.81398 0.75799 0.63430 0.81226 0.82023 0.98854 0.02951 0.12494 0.19433 1.17456 0.81392 0.80872 0.19766 0.76292 0.86690 0.84119 0.15298 0.09880 0.09795 1.17454 0.81417 0.80753 0.14101 0.86014 0.82517 0.79383 -0.03359 0.03102 0.12548 1.17412 0.81446 0.74250 0.46672 0.68014 0.99752 0.98745 0.02924 0.15910 0.22503 0.51120 0.18161 0.51118 0.22254 0.51298 0.21593 0.50281 0.20633 0.50745 0.20589 0.47334 0.12676 0.48863 0.16476 0.48458 0.11535 10.3323 -1.1523 -0.8594 10.4318 -34.7575 -49.3077 -68.2204 3.0529 4.6334 -1.0292 16.0044 1.4541 -17.4585 3.0529 4.6334 -1.0292 187.7992 22.0521 -2.5433 -13.3795 11.3843 -9.1550 17.6528 -6.0756 -0.7164 -2.5617 -2694.6886 -361.9819 -176.4931 -28.5454 35.7518 -27.0881 6.2516 17.2565 -0.0895 -417.9007 -521.1191 -109.7168 -36.8778 -4.1607 18.7199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07119999999998 AuxInfo=1/0/N:12,9,8,11,10,5,7,6,4,2,3,1/CRV:1.3,4.3,5.3,7.1,8.2,11.1/rA:20OOO1ONN2N1CCC3C3C3HHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s3s8;s1s4;s6s11;s8;s9;s9;s5;s5;s2;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.295626 0.000000 2.834278 2.321398 0.000000 2.286459 5.074089 2.953150 0.000000 3.761286 2.893543 3.577994 4.807095 0.000000 3.570228 6.358789 4.188547 2.935986 6.970878 0.000000 4.710595 7.299683 5.088049 3.742622 8.035629 1.170671 0.000000 2.525104 2.413586 2.493723 3.857575 1.450958 5.657929 6.752907 0.000000 1.532288 3.769599 2.871418 2.790196 2.398306 4.901088 5.989199 1.550325 0.000000 2.989952 1.376533 1.257770 3.737701 2.531510 5.199862 6.190254 1.546156 2.557043 0.000000 1.323324 4.735738 2.718905 1.352250 4.671624 2.417157 3.499820 3.444857 2.494504 3.394880 0.000000 2.329797 5.412939 3.401997 2.475102 5.834270 1.339527 2.509494 4.478560 3.753867 4.208452 1.421774 0.000000 2.740331 2.712251 3.107582 4.547497 2.087580 5.901579 7.041064 1.105896 2.175998 2.141602 3.835861 4.628676 0.000000 2.156279 4.091756 2.935333 2.325961 2.708073 4.950857 5.929214 2.220467 1.100887 2.866249 2.605105 4.010375 3.113119 0.000000 2.085105 4.582228 3.944885 3.560854 2.655086 5.577377 6.677922 2.181930 1.097530 3.501440 3.216005 4.392739 2.473146 1.816996 0.000000 4.280392 3.032623 3.657590 4.852089 1.020031 7.236021 8.228510 2.133568 2.875118 2.757275 4.980462 6.216194 2.986940 2.792155 3.273546 0.000000 4.491769 3.188710 4.347327 5.764840 1.018450 7.778315 8.871048 2.126038 3.219013 3.175493 5.509472 6.586212 2.298960 3.673370 3.267941 1.718642 0.000000 4.867941 0.996423 2.444304 5.365925 3.832839 6.392534 7.228173 3.304281 4.523080 1.976529 5.081351 5.603673 3.613733 4.739318 5.423256 3.836202 4.156579 0.000000 2.574176 5.475265 3.787106 3.439002 6.012301 2.080078 3.145424 4.590981 4.063064 4.394723 2.188172 1.091160 4.477638 4.571104 4.583948 6.538779 6.634239 5.695381 0.000000 3.158468 5.464260 3.212297 0.990848 5.556575 2.708045 3.258908 4.614221 3.709120 4.212993 2.012585 2.695130 5.329297 3.176830 4.535661 5.495995 6.529443 5.587559 3.755876 0.000000 1.9107483 0.4759810 0.4210196 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3617 LenP2D= 12598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -659.030903202564 -657.550803817700 1.480099384864 -658.945080111644 -1.394276293944 -657.037440031959 1.907640079685 -659.280274669041 -2.242834637083 -659.278342667946 0.001932001095 -657.620368057086 1.657974610860 -657.620330091972 0.000037965114 -656.910198347398 0.710131744574 -658.647362403960 -1.737164056562 -658.392344666108 0.255017737852 -659.266256822323 -0.873912156215 -659.293674949002 -0.027418126679 -659.303407205319 -0.009732256316 -659.309978275764 -0.006571070446 -659.310691021459 -0.000712745695 -659.311048097346 -0.000357075887 -659.311094732772 -0.000046635425 -659.311097843507 -0.000003110736 -659.311097916238 -0.000000072731 -659.311097972777 -0.000000056539 -659.311097979795 -0.000000007018 -659.311097980097 -0.000000000301 -659.311097980122 -0.000000000025 -659.311097980137 -0.000000000016 -659.311097980139 -0.000000000002 -659.311097980120 0.000000000019 -659.311097980 27 6.573617589134e+02 -2.920052551889e+03 9.084822418186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06504270e+00 -4.53364203e-01 -3.38114714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.074208129 0.010972459 0.005541714 0.011033345 0.009995570 -0.021553955 -0.012807671 -0.004447947 0.034719074 -0.032607660 0.012562575 -0.010463890 0.011062646 -0.011242348 0.000070851 -0.271570578 0.055494554 -0.065598185 0.217708947 -0.039277058 0.050498051 -0.011070035 0.003530638 -0.002882971 -0.029157293 -0.031010699 0.007454267 0.004971170 -0.002227401 -0.016611073 -0.047375369 -0.036181100 0.007104355 0.082179083 0.040433781 -0.003326334 0.002175654 0.001406670 -0.003486644 -0.001444240 -0.002246538 0.005099007 0.001356128 -0.004459735 -0.002076943 -0.010952148 0.004178269 0.014580163 -0.007168030 -0.009741409 -0.012212830 -0.004629072 0.010963301 0.005729959 0.008076499 0.005900107 -0.001181093 0.016010495 -0.014603689 0.008596478 0.271570578 0.051283283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.378897994547 -659.378992923700 -0.000094929153 -659.378982244572 0.000010679127 -659.378995089814 -0.000012845242 -659.378995117306 -0.000000027492 -659.378995412660 -0.000000295354 -659.378995473230 -0.000000060570 -659.378995474837 -0.000000001607 -659.378995475027 -0.000000000190 -659.378995475050 -0.000000000023 -659.378995475054 -0.000000000005 -659.378995475 11 6.565635848499e+02 -2.948788777999e+03 9.237898991501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O 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 -19.012941 -19.004442 -18.949583 -18.911722 -14.345927 -14.311145 -14.124456 -10.258150 -10.180300 -10.155898 -10.119342 -10.107516 -1.242862 -1.231162 -1.163492 -1.159163 -1.079820 -0.998169 -0.964814 -0.870934 -0.807060 -0.773742 -0.759545 -0.697322 -0.683351 -0.656359 -0.641110 -0.626514 -0.601606 -0.592645 -0.585017 -0.579648 -0.562356 -0.553992 -0.531345 -0.527002 -0.517027 -0.504013 -0.481723 -0.465196 -0.462383 -0.416805 -0.411769 -0.385985 -0.329731 -0.306202 -0.285388 -0.199101 -0.178377 -0.154019 -0.138749 -0.089440 -0.063923 -0.058460 -0.045719 -0.026251 -0.025350 -0.006094 -0.002421 0.009833 0.018823 0.034822 0.051344 0.062176 0.074580 0.090002 0.104772 0.119894 0.142690 0.149210 0.170651 0.175060 0.191418 0.195818 0.219734 0.224411 0.226944 0.241147 0.260336 0.266900 0.279766 0.290889 0.303599 0.329983 0.343863 0.353402 0.363439 0.370216 0.385154 0.419823 0.442910 0.476646 0.494370 0.522458 0.543785 0.552616 0.584775 0.606573 0.625882 0.638955 0.666975 0.672046 0.680572 0.730751 0.746019 0.773705 0.804963 0.817345 0.828973 0.856123 0.890877 0.920423 0.939561 0.961671 1.019545 1.043058 1.133150 1.146375 1.181412 1.253259 1.403810 1.512969 1.581122 1.621254 22.094949 22.233120 22.364298 22.382924 22.461590 31.006259 31.303722 31.321804 41.274964 41.317124 41.354351 41.403660 29.115254 29.114982 29.115606 29.116986 22.041150 22.048260 22.049155 15.959854 15.957603 15.955284 15.957771 15.958645 2.440040 2.525772 2.692835 2.598496 2.851025 1.991554 1.779301 1.873485 1.961829 1.884842 1.788416 1.864107 1.475038 1.628781 1.540949 1.434597 1.747333 1.823608 1.919516 1.879201 1.839914 1.901271 1.905899 1.775855 2.105375 1.903482 2.143116 2.211225 1.963278 2.410050 1.807310 2.357509 1.866235 2.268362 2.343119 2.294393 2.166883 1.751712 2.566711 1.675179 1.771035 2.361941 1.468907 1.719795 1.544769 1.909161 1.921748 1.755492 1.467488 1.399327 1.966223 1.786977 1.683060 1.656310 1.938232 1.461914 1.570947 1.744942 1.827474 1.749618 1.926875 1.976891 2.029697 2.220409 1.837821 1.797788 2.333500 1.882721 1.775059 1.899030 1.990458 2.851797 1.823624 2.771651 2.279981 2.494726 2.126173 2.037234 2.079520 2.481575 2.378788 2.720905 2.609422 2.545495 2.795426 3.030441 2.505168 2.764193 3.077704 2.904983 2.963174 3.012938 2.724167 2.993684 3.006111 2.921207 3.020764 2.812786 2.702780 2.776472 3.023085 2.769393 2.852118 2.949336 3.152623 3.294237 3.526040 3.331866 4.846140 5.010414 5.198632 5.286975 57.401966 57.406282 57.400639 57.392066 57.380043 80.079937 80.059591 80.072883 105.852841 105.849772 105.843532 105.841315 6.565635848499D+02 PT2375.600S Fri Sep 1 00:16:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C H H H H H H H H -0.164609 -0.391029 -0.185132 -0.334579 -0.462834 0.064299 0.153454 -0.266593 -0.350474 0.184401 0.460701 -0.276272 0.307192 0.266277 0.271094 0.290864 0.286661 0.399895 0.346614 0.400070 1.00000 -14.31115 -14.12446 -10.25815 -10.18030 -10.15590 -10.11934 -10.10752 -1.24286 -1.23116 -1.16349 -1.15916 -1.07982 -0.99817 -0.96481 -0.87093 -0.80706 -0.77374 -0.75954 -0.69732 -0.68335 -0.65636 -0.64111 -0.62651 -0.60161 -0.59265 -0.58502 -0.57965 -0.56236 -0.55399 -0.53135 -0.52700 -0.51703 -0.50401 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -19.01294 -19.00444 -18.94958 -18.91172 -14.34593 -14.31115 -14.12446 -10.25815 -10.18030 -10.15590 -10.11934 -10.10752 -1.24286 -1.23116 -1.16349 -1.15916 -1.07982 -0.99817 -0.96481 -0.87093 -0.80706 -0.77374 -0.75954 -0.69732 -0.68335 -0.65636 -0.64111 -0.62651 -0.60161 -0.59265 -0.58502 -0.57965 -0.56236 -0.55399 -0.53135 -0.52700 -0.51703 -0.50401 -0.48172 -0.46520 -0.46238 -0.41681 -0.41177 -0.38599 -0.32973 -0.30620 -0.28539 -0.19910 -0.17838 -0.15402 -0.13875 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-0.01375 -0.15313 0.08429 0.01452 0.27252 0.19639 -0.04049 0.32769 0.10297 -0.05678 0.39665 -0.43907 -0.06082 -0.02183 -0.00601 -0.00674 -0.00812 0.00678 -0.00394 0.01794 -0.00588 -0.00773 0.01650 -0.02727 0.00212 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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1.22947 1.06308 0.28308 0.42522 0.35332 1.13224 0.85949 0.95074 0.87339 1.26725 1.20432 1.00716 0.45342 0.42044 0.18657 1.15912 0.83144 0.81765 0.73759 0.95730 1.17552 0.99153 0.22074 0.48405 0.19792 1.15952 0.83066 0.89914 0.50738 1.02300 0.99506 0.98849 0.05760 0.26652 0.20781 1.16076 0.82923 0.98771 0.89238 0.93598 0.84787 0.79394 0.13222 0.16534 0.13545 1.17432 0.81417 0.73432 0.57283 0.82636 0.84019 0.94519 0.02106 0.06938 0.17713 1.17461 0.81389 0.76453 0.65610 0.65496 0.88472 0.99567 0.01090 0.13623 0.21323 1.17471 0.81396 0.81376 0.24268 0.79530 0.84603 0.77596 0.06806 0.12510 0.14991 1.17457 0.81420 0.81189 0.16127 0.84466 0.82226 0.78566 0.03799 0.07694 0.00677 1.17406 0.81457 0.74537 0.43191 0.82078 0.93860 0.93213 0.08654 0.16503 0.15813 0.50706 0.19581 0.50596 0.22184 0.50772 0.20131 0.49304 0.19375 0.49134 0.17410 0.46427 0.12906 0.48911 0.17497 0.45869 0.11554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C H H H H H H H H -0.203486 -0.373170 -0.267240 -0.355021 -0.572850 0.064830 0.119118 -0.174958 -0.304834 0.194534 0.463783 -0.267128 0.297128 0.272201 0.290969 0.313210 0.334555 0.406667 0.335917 0.425774 1.00000 9.27554039e-01 1.39148274e-01 1.90873930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3576 0.3537 0.4852 2.4329 -28.3069 -58.5509 -57.2359 4.7810 1.7652 -0.3260 19.7244 -10.5197 -9.2047 4.7810 1.7652 -0.3260 -14.5798 27.1123 5.6378 -20.5085 10.7291 3.7829 -3.4307 1.3707 1.3061 -15.1742 -1965.8103 -486.1246 -206.4866 -48.9416 -88.9153 -188.1159 -37.1409 -48.2697 -64.6443 -405.8390 -354.3203 -116.4230 -18.3895 -60.4296 -39.4048 0 -659.3789955 5.139E-9 7.802E-5 14.6645881,-7.8211395,-6.8434486,3.5545309,1.3123731,-0.2423866 C01 [X(C5H8N3O4)] 0.8238298 0.2071676 0.1406991 @ -0.000139392 -0.000043749 0.000011766 0.000108218 -0.000100718 -0.000017233 0.000045263 -0.000078751 -0.000024579 0.000112543 0.000061741 -0.000007030 0.000145084 0.000148495 -0.000120120 0.000027314 -0.000013092 0.000024135 -0.000050220 -0.000001192 -0.000033225 -0.000189928 -0.000144059 -0.000010398 0.000239766 0.000020809 -0.000010091 -0.000158807 0.000215909 0.000033345 -0.000033579 -0.000009020 0.000133385 0.000013171 0.000010216 -0.000027291 0.000034770 -0.000047470 0.000005306 -0.000002062 0.000021478 0.000005000 -0.000064942 0.000034930 -0.000017353 0.000000091 -0.000061996 0.000003804 -0.000047462 -0.000006896 0.000053314 0.000001369 0.000011328 0.000019753 0.000019690 0.000017714 0.000004502 -0.000060885 -0.000035675 -0.000026990 166.07119999999998 AuxInfo=1/0/N:12,9,8,11,10,5,7,6,4,2,3,1/CRV:1.3,4.3,5.3,7.1,8.2,11.1/rA:20OOO1ONN2N1CCC3C3C3HHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s3s8;s1s4;s6s11;s8;s9;s9;s5;s5;s2;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000154929 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H8N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.07119999999998 1 1 AuxInfo=1/0/N:12,9,8,11,10,5,7,6,4,2,3,1/CRV:1.3,4.3,5.3,7.1,8.2,11.1/rA:20OOO1ONN2N1CCC3C3C3HHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s3s8;s1s4;s6s11;s8;s9;s9;s5;s5;s2;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19261.inp" -scrdir="/scratch/" chk=000154929-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 000154929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 (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| 0.000209 0.000072 0.042657 0.014352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.564271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.0563113243 136 320 136 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07119999999998 AuxInfo=1/0/N:12,9,8,11,10,5,7,6,4,2,3,1/CRV:1.3,4.3,5.3,7.1,8.2,11.1/rA:20OOO1ONN2N1CCC3C3C3HHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s3s8;s1s4;s6s11;s8;s9;s9;s5;s5;s2;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.295626 0.000000 2.834278 2.321399 0.000000 2.286458 5.074089 2.953150 0.000000 3.761285 2.893543 3.577994 4.807094 0.000000 3.570227 6.358789 4.188546 2.935986 6.970877 0.000000 4.710594 7.299683 5.088048 3.742621 8.035628 1.170671 0.000000 2.525105 2.413586 2.493724 3.857575 1.450957 5.657929 6.752907 0.000000 1.532289 3.769599 2.871418 2.790196 2.398306 4.901088 5.989198 1.550326 0.000000 2.989953 1.376533 1.257770 3.737701 2.531510 5.199862 6.190254 1.546156 2.557043 0.000000 1.323324 4.735738 2.718905 1.352250 4.671624 2.417156 3.499820 3.444857 2.494504 3.394880 0.000000 2.329797 5.412939 3.401996 2.475102 5.834270 1.339526 2.509493 4.478560 3.753868 4.208453 1.421774 0.000000 2.740332 2.712251 3.107582 4.547497 2.087579 5.901579 7.041064 1.105896 2.175999 2.141601 3.835861 4.628677 0.000000 2.156279 4.091756 2.935333 2.325961 2.708072 4.950857 5.929214 2.220468 1.100886 2.866249 2.605106 4.010376 3.113120 0.000000 2.085105 4.582228 3.944885 3.560853 2.655086 5.577376 6.677921 2.181931 1.097529 3.501440 3.216005 4.392739 2.473146 1.816996 0.000000 4.280392 3.032623 3.657591 4.852089 1.020031 7.236021 8.228510 2.133568 2.875118 2.757275 4.980462 6.216195 2.986940 2.792154 3.273546 0.000000 4.491770 3.188710 4.347327 5.764840 1.018450 7.778315 8.871048 2.126038 3.219014 3.175493 5.509472 6.586212 2.298961 3.673370 3.267941 1.718642 0.000000 4.867941 0.996423 2.444304 5.365925 3.832839 6.392534 7.228173 3.304281 4.523080 1.976529 5.081351 5.603673 3.613734 4.739319 5.423256 3.836202 4.156579 0.000000 2.574176 5.475265 3.787106 3.439002 6.012301 2.080077 3.145423 4.590981 4.063064 4.394723 2.188171 1.091160 4.477638 4.571104 4.583948 6.538779 6.634240 5.695381 0.000000 3.158468 5.464260 3.212297 0.990849 5.556575 2.708045 3.258907 4.614221 3.709120 4.212993 2.012586 2.695130 5.329297 3.176831 4.535662 5.495995 6.529443 5.587559 3.755876 0.000000 C5H8N3O4(1+) 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 0 166.07119999999998 AuxInfo=1/0/N:12,9,8,11,10,5,7,6,4,2,3,1/CRV:1.3,4.3,5.3,7.1,8.2,11.1/rA:20OOO1ONN2N1CCC3C3C3HHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s3s8;s1s4;s6s11;s8;s9;s9;s5;s5;s2;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.9107484 0.4759810 0.4210196 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= 3916 NPrTT= 20376 LenC2= 3617 LenP2D= 12598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -659.120225456052 -658.968731127539 0.151494328513 -658.004704764880 0.964026362659 -659.098522414210 -1.093817649330 -657.328450653394 1.770071760816 -659.369147906381 -2.040697252988 -659.357704890183 0.011443016198 -659.376313796598 -0.018608906415 -659.378906834374 -0.002593037776 -659.378949571288 -0.000042736914 -659.378973063615 -0.000023492326 -659.378977644828 -0.000004581213 -659.378980778569 -0.000003133741 -659.378939580205 0.000041198364 -659.378982357736 -0.000042777531 -659.378985095489 -0.000002737753 -659.378985180646 -0.000000085157 -659.378985190262 -0.000000009616 -659.378985196763 -0.000000006501 -659.378985197335 -0.000000000573 -659.378985197387 -0.000000000052 -659.378985197408 -0.000000000020 -659.378985197422 -0.000000000014 -659.378985197 23 6.565636302282e+02 -2.948788952814e+03 9.237900260642e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690295. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 1.84D+03 2.90D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 5.26D+02 6.38D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 2.33D+00 1.58D-01. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 1.62D-03 4.12D-03. 46 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 2.92D-07 6.49D-05. 6 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 2.09D-11 5.81D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 1.67D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 294 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.797 28.145 72.835 5.888 1.046 65.231 501.917 113.798 132.653 43.625 11.378 125.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627S Fri Sep 1 00:19:39 2017 -19.01294 -19.00444 -18.94958 -18.91171 -14.34593 -14.31115 -14.12446 -10.25815 -10.18029 -10.15590 -10.11934 -10.10751 -1.24286 -1.23116 -1.16349 -1.15916 -1.07982 -0.99817 -0.96481 -0.87093 -0.80706 -0.77374 -0.75954 -0.69732 -0.68335 -0.65636 -0.64111 -0.62651 -0.60161 -0.59265 -0.58502 -0.57965 -0.56235 -0.55399 -0.53135 -0.52700 -0.51703 -0.50401 -0.48172 -0.46520 -0.46238 -0.41680 -0.41177 -0.38598 -0.32973 -0.30620 -0.28539 -0.19910 -0.17838 -0.15402 -0.13875 -0.08944 -0.06393 -0.05846 -0.04572 -0.02626 -0.02534 -0.00611 -0.00242 0.00984 0.01881 0.03482 0.05133 0.06218 0.07458 0.09001 0.10477 0.11990 0.14267 0.14922 0.17066 0.17505 0.19143 0.19581 0.21972 0.22440 0.22695 0.24112 0.26035 0.26690 0.27976 0.29088 0.30362 0.32999 0.34385 0.35341 0.36344 0.37022 0.38515 0.41981 0.44293 0.47666 0.49438 0.52246 0.54379 0.55263 0.58479 0.60658 0.62590 0.63895 0.66698 0.67205 0.68057 0.73075 0.74603 0.77370 0.80496 0.81736 0.82898 0.85612 0.89087 0.92043 0.93956 0.96168 1.01957 1.04305 1.13316 1.14637 1.18141 1.25326 1.40380 1.51296 1.58111 1.62125 22.09495 22.23313 22.36430 22.38293 22.46159 31.00626 31.30372 31.32180 41.27496 41.31713 41.35435 41.40367 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 O O O O N N N C C C C C H H H H H H H H -0.203435 -0.373186 -0.267255 -0.354973 -0.572886 0.064817 0.119112 -0.174875 -0.304996 0.194628 0.463631 -0.267069 0.297100 0.272241 0.291009 0.313215 0.334555 0.406668 0.335928 0.425773 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N N C C C C C -0.203435 0.033482 -0.267255 0.070800 0.074884 0.064817 0.119112 0.122224 0.258254 0.194628 0.463631 0.068858 1.00000 8.53225531e-01 1.08172393e-01 4.30952873e-02 1.97797136e+02 2.81445770e+01 7.28350819e+01 5.88751699e+00 1.04591646e+00 6.52307162e+01 -10.6427 -4.5470 0.0006 0.0009 0.0009 6.5866 28.9726 41.4489 63.7205 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 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 28.7058 41.4156 63.7197 96.7538 110.5874 143.9079 202.5574 217.4818 262.3347 275.5101 300.3243 320.7559 360.0602 416.8390 475.8886 485.5749 501.9025 509.8658 545.0007 570.3548 623.6110 660.8011 692.7555 702.6215 769.2977 775.3645 893.8705 970.9134 1034.6904 1056.1922 1087.5485 1141.0411 1146.2625 1162.4013 1212.8237 1271.5427 1293.1870 1320.7935 1331.9046 1361.5670 1428.1113 1463.7891 1526.6104 1616.2149 1650.9793 2072.4688 3035.3195 3081.3793 3177.7687 3193.8435 3511.3718 3532.3958 3574.6422 3664.5480 6.7574 9.7894 5.3057 3.7690 4.9564 5.1298 4.7550 1.6315 3.5965 3.4186 2.4613 2.9069 1.6522 6.1949 2.8560 5.4976 4.1672 1.7625 3.8240 3.0777 1.3120 4.5211 3.1412 2.1913 3.3456 7.6573 5.6961 1.4940 3.4000 1.3409 1.8574 2.6204 2.4798 2.2093 1.1849 1.4391 1.7351 1.4732 1.4690 1.6923 1.6592 1.9036 5.4663 8.0591 1.1129 13.3840 1.0843 1.0583 1.1122 1.0908 1.0647 1.0461 1.0680 1.1022 0.0033 0.0099 0.0127 0.0208 0.0357 0.0626 0.1149 0.0455 0.1458 0.1529 0.1308 0.1762 0.1262 0.6342 0.3811 0.7637 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