Gaussian 09 GINC-KIMIK2065 CBGUSER 000136691 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13379999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32555.inp" -scrdir="/scratch/" chk=000136691.chk nprocshared=4 mem=3GB #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 000136691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 6 5 9 10 11 15 12 16 13 17 14 18 13 19 14 20 21 22 1.3688 1.4069 1.3875 1.3688 1.4069 1.3875 1.308 1.308 1.505 1.5049 1.3408 1.084 1.3409 1.084 1.3422 1.0825 1.3421 1.0825 1.448 1.0833 1.448 1.0832 1.0847 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 2 1 1 4 2 2 3 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 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 14 14 14 5 7 7 6 8 8 6 5 4 9 9 3 10 10 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 11 21 21 12 22 22 121.633 119.17 119.197 121.633 119.17 119.197 113.7918 113.7918 124.5752 119.036 116.3887 124.5752 119.0346 116.3902 123.0142 114.9278 122.058 123.0162 114.9278 122.056 117.4258 119.7453 122.8289 117.4308 119.7492 122.82 119.2624 121.7442 118.9934 119.2525 121.7553 118.9922 122.0646 120.4316 117.5038 122.069 120.4328 117.4983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 7 3 3 7 7 3 3 5 5 6 8 4 4 8 8 4 4 6 6 1 1 2 2 1 1 4 4 2 2 3 3 1 1 15 15 2 2 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 5 5 5 5 7 7 7 7 4 4 6 6 6 6 8 8 8 8 6 6 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 6 6 4 9 4 9 11 15 11 15 5 5 3 10 3 10 12 16 12 16 2 10 1 9 13 17 13 17 14 18 14 18 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 22 0.0188 179.9996 -0.0315 179.9902 179.9877 0.0094 179.9993 0.0207 -0.0194 -179.9981 0.0088 179.9705 -0.0205 179.9807 -179.9821 0.0191 -179.9763 0.0281 -0.0137 179.9907 0.0053 -179.9958 0.0156 179.9944 -0.01 -179.9972 -179.9901 0.0228 -0.0154 179.992 179.9857 -0.0069 0.0282 -179.9949 -179.9946 -0.0178 0.0038 -179.9981 179.9991 -0.0027 0.0193 -179.9923 -179.994 -0.0056 0.0059 -179.9969 179.9982 -0.0046 -0.0287 179.9826 179.9938 0.0051 -0.0001 -179.9974 -179.9983 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 4701 LenP2D= 16656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.38D-03 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 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01220 0.01258 0.01586 0.01600 0.01715 0.01771 0.01772 0.01934 0.01943 0.02050 0.02058 0.02060 0.02235 0.02238 0.02330 0.02406 0.02440 0.02527 0.02529 0.12856 0.15817 0.16000 0.16000 0.16000 0.16000 0.16000 0.16174 0.21543 0.22000 0.22041 0.22604 0.23522 0.24494 0.24502 0.25000 0.26434 0.31205 0.31798 0.35425 0.35444 0.35511 0.35566 0.35605 0.35618 0.35697 0.35704 0.36518 0.39887 0.40595 0.41127 0.44656 0.46032 0.48761 0.49867 0.54288 0.55314 0.56088 0.57258 0.61360 0.63878 RFO step: Lambda=-6.27888282D-05 EMin= 1.22002372D-02 1 2 3 0.00207025 0.00000599 0.00000000 0.00000382 0.00000015 0.00000015 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.74293 2.68032 2.59219 2.74293 2.68033 2.59218 2.54820 2.54820 2.72518 2.72517 2.63645 2.06275 2.63644 2.06275 2.63355 2.06539 2.63355 2.06539 2.70316 2.06212 2.70316 2.06213 2.06961 2.06960 2.13135 2.00400 2.14783 2.13135 2.00400 2.14783 1.99134 1.99134 2.16050 2.02103 2.10166 2.16050 2.02103 2.10166 2.11610 1.98911 2.17798 2.11609 1.98911 2.17798 2.11443 2.02937 2.13938 2.11443 2.02937 2.13938 2.06096 2.09445 2.12777 2.06096 2.09445 2.12778 2.10602 2.08805 2.08911 2.10602 2.08804 2.08912 0.00014 -3.14146 -0.00014 3.14154 3.14147 -0.00004 -3.14156 0.00002 0.00002 -3.14158 0.00008 -3.14155 -0.00007 3.14149 3.14156 -0.00006 -3.14152 0.00005 0.00003 -3.14158 -0.00004 3.14158 0.00002 3.14153 0.00004 -3.14157 -3.14148 0.00010 0.00006 -3.14156 -3.14156 0.00001 0.00002 -3.14157 -3.14157 0.00003 0.00001 3.14159 -3.14156 0.00002 -0.00001 3.14158 -3.14159 0.00000 -0.00002 3.14157 -3.14159 0.00000 -0.00002 3.14158 3.14157 -0.00002 -0.00002 3.14158 3.14159 0.00000 0.00121 -0.00109 0.00016 0.00121 -0.00110 0.00016 0.00053 0.00053 -0.00016 -0.00015 -0.00096 -0.00004 -0.00095 -0.00004 -0.00038 -0.00024 -0.00038 -0.00024 0.00019 -0.00008 0.00019 -0.00008 -0.00015 -0.00015 0.00035 -0.00022 -0.00013 0.00035 -0.00022 -0.00013 -0.00093 -0.00093 0.00058 0.00046 -0.00104 0.00058 0.00046 -0.00104 0.00007 0.00036 -0.00043 0.00007 0.00036 -0.00043 -0.00048 0.00076 -0.00027 -0.00048 0.00076 -0.00027 -0.00010 -0.00030 0.00040 -0.00010 -0.00029 0.00040 0.00019 -0.00049 0.00030 0.00018 -0.00049 0.00030 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 0.00000 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 0.00145 -0.00071 0.00003 0.00145 -0.00072 0.00003 0.00087 0.00087 0.00210 0.00209 0.00032 -0.00044 0.00032 -0.00044 -0.00005 -0.00009 -0.00005 -0.00009 -0.00124 -0.00015 -0.00124 -0.00015 -0.00037 -0.00037 0.00047 0.00037 -0.00084 0.00048 0.00037 -0.00084 -0.00023 -0.00023 -0.00025 0.00005 0.00020 -0.00025 0.00005 0.00020 0.00094 -0.00019 -0.00076 0.00094 -0.00019 -0.00076 0.00000 0.00171 -0.00171 0.00001 0.00171 -0.00171 0.00000 -0.00053 0.00053 0.00000 -0.00053 0.00053 -0.00015 -0.00074 0.00090 -0.00015 -0.00074 0.00090 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00364 -0.00252 0.00019 0.00364 -0.00252 0.00020 0.00133 0.00132 -0.00191 -0.00189 -0.00123 0.00014 -0.00123 0.00014 0.00009 -0.00059 0.00009 -0.00058 0.00078 -0.00007 0.00079 -0.00008 -0.00019 -0.00019 0.00147 -0.00148 0.00002 0.00147 -0.00149 0.00002 -0.00391 -0.00391 0.00244 0.00173 -0.00417 0.00244 0.00173 -0.00416 -0.00024 0.00258 -0.00234 -0.00024 0.00258 -0.00234 -0.00177 0.00383 -0.00206 -0.00177 0.00383 -0.00206 -0.00072 -0.00231 0.00304 -0.00072 -0.00231 0.00303 0.00099 -0.00328 0.00229 0.00099 -0.00328 0.00229 -0.00006 -0.00011 0.00010 -0.00009 0.00015 -0.00003 0.00007 0.00005 0.00002 0.00000 0.00002 0.00003 0.00002 0.00006 0.00000 0.00004 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 -0.00004 -0.00007 0.00012 0.00003 0.00002 -0.00015 -0.00016 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00509 -0.00323 0.00023 0.00508 -0.00323 0.00023 0.00219 0.00219 0.00019 0.00020 -0.00091 -0.00030 -0.00091 -0.00030 0.00004 -0.00068 0.00003 -0.00068 -0.00046 -0.00022 -0.00046 -0.00023 -0.00057 -0.00056 0.00194 -0.00112 -0.00082 0.00195 -0.00112 -0.00083 -0.00414 -0.00414 0.00219 0.00177 -0.00397 0.00219 0.00177 -0.00396 0.00070 0.00240 -0.00310 0.00071 0.00239 -0.00310 -0.00177 0.00554 -0.00377 -0.00176 0.00554 -0.00377 -0.00072 -0.00284 0.00356 -0.00072 -0.00284 0.00356 0.00084 -0.00402 0.00319 0.00083 -0.00402 0.00318 -0.00006 -0.00009 0.00010 -0.00005 0.00013 -0.00002 0.00004 0.00003 0.00001 0.00000 0.00001 0.00003 0.00002 0.00005 0.00000 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00007 0.00009 0.00001 0.00001 -0.00013 -0.00014 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 2.74801 2.67709 2.59241 2.74802 2.67709 2.59241 2.55039 2.55039 2.72538 2.72538 2.63553 2.06245 2.63553 2.06245 2.63359 2.06471 2.63359 2.06471 2.70271 2.06190 2.70271 2.06190 2.06904 2.06904 2.13329 2.00288 2.14701 2.13330 2.00288 2.14701 1.98720 1.98720 2.16269 2.02280 2.09770 2.16269 2.02280 2.09770 2.11680 1.99150 2.17488 2.11680 1.99150 2.17488 2.11267 2.03491 2.13561 2.11267 2.03490 2.13561 2.06023 2.09161 2.13134 2.06024 2.09161 2.13134 2.10686 2.08402 2.09230 2.10686 2.08402 2.09230 0.00008 -3.14156 -0.00004 3.14148 -3.14158 -0.00006 -3.14152 0.00005 0.00003 -3.14158 0.00009 -3.14152 -0.00005 3.14154 3.14156 -0.00003 -3.14156 0.00002 0.00002 -3.14159 -0.00003 3.14156 -0.00005 -3.14157 0.00005 -3.14156 3.14158 -0.00003 0.00003 -3.14157 -3.14156 0.00002 0.00002 -3.14159 -3.14155 0.00003 0.00001 -3.14159 -3.14157 0.00002 -0.00001 3.14158 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00003 3.14157 3.14158 -0.00001 -0.00002 3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001209 0.000383 0.008410 0.002070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.661855e-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 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 6 5 9 10 11 15 12 16 13 17 14 18 13 19 14 20 21 22 1.4515 1.4184 1.3717 1.4515 1.4184 1.3717 1.3484 1.3485 1.4421 1.4421 1.3951 1.0916 1.3951 1.0916 1.3936 1.093 1.3936 1.093 1.4305 1.0912 1.4305 1.0912 1.0952 1.0952 -DE/DX = 0.0012|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0012|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 3 3 5 4 4 6 1 2 1 1 4 2 2 3 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 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 14 14 14 5 7 7 6 8 8 6 5 4 9 9 3 10 10 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 11 21 21 12 22 22 122.1175 114.8208 123.0617 122.1173 114.8208 123.0618 114.0952 114.0952 123.7873 115.7963 120.4164 123.7874 115.7963 120.4164 121.2434 113.9675 124.7891 121.2432 113.9676 124.7892 121.1482 116.2742 122.5777 121.1481 116.2742 122.5777 118.0841 120.0034 121.9125 118.0843 120.0032 121.9126 120.6663 119.6363 119.6974 120.6663 119.6361 119.6977 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0003|-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 = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 7 3 3 7 7 3 3 5 5 6 8 4 4 8 8 4 4 6 6 1 1 2 2 1 1 4 4 2 2 3 3 1 1 15 15 2 2 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 5 5 5 5 7 7 7 7 4 4 6 6 6 6 8 8 8 8 6 6 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 6 6 4 9 4 9 11 15 11 15 5 5 3 10 3 10 12 16 12 16 2 10 1 9 13 17 13 17 14 18 14 18 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 0.0082 -179.9926 -0.0081 179.9968 -180.0071 -0.0023 -179.9983 0.0014 0.0009 -179.9995 0.0048 -179.9973 -0.0042 179.9941 179.998 -0.0036 -179.9961 0.0028 0.0018 -179.9993 -0.0023 179.9994 0.0012 -180.0038 0.002 -179.9988 180.0067 0.0059 0.0032 -179.9979 -179.9984 0.0005 0.0009 -179.9989 -179.9987 0.0015 0.0006 -180.0002 -179.9981 0.0011 -0.0004 179.9991 -179.9996 0.0 -0.001 179.9986 -179.9999 -0.0002 -0.0011 179.9994 179.9987 -0.0009 -0.001 179.9994 179.9999 -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|-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 0 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.660310 0.000000 1.368839 2.403956 0.000000 2.403956 1.368839 2.868483 0.000000 1.406901 2.242611 2.423465 1.308038 0.000000 2.242611 1.406901 1.308038 2.423465 2.634406 0.000000 1.387454 4.046205 2.376994 3.636231 2.410152 3.524116 0.000000 4.046205 1.387454 3.636231 2.376994 3.524116 2.410152 5.432896 0.000000 2.509969 3.627737 3.782834 2.392919 1.505037 4.138443 2.816151 4.769619 0.000000 3.627620 2.509831 2.392820 3.782693 4.138305 1.504901 4.769518 2.816048 5.642876 0.000000 2.397911 4.871067 3.624569 4.112814 2.806219 4.640456 1.340811 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.15910 0.83107 0.82955 0.69270 0.96950 0.97407 1.15990 0.12378 0.08730 0.40683 1.15910 0.83107 0.82955 0.69270 0.96950 0.97408 1.15989 0.12378 0.08731 0.40683 1.15977 0.83014 0.88883 0.79666 0.82072 1.08182 1.01854 -0.07740 0.23496 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0.23909 0.52028 0.23921 0.0001 0.0001 0.0007 0.0007 -61.1608 -77.7456 -85.5166 -0.5659 -0.0002 0.0014 13.6469 -2.9379 -10.7090 -0.5659 -0.0002 0.0014 -0.0022 -0.0003 -0.0082 0.0018 0.0002 0.0138 -0.0004 -0.0008 -0.0006 0.0060 -2466.9130 -666.3020 -90.2985 11.9925 -0.0156 -5.0980 0.0070 0.0060 -0.0008 -506.3069 -564.0502 -147.4280 0.0096 0.0009 -0.0056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733714 0.000000 1.451495 2.440763 0.000000 2.440761 1.451497 2.941960 0.000000 1.418365 2.350170 2.511513 1.348451 0.000000 2.350166 1.418368 1.348449 2.511515 2.756250 0.000000 1.371726 4.104678 2.379093 3.696064 2.452798 3.574302 0.000000 4.104677 1.371725 3.696064 2.379095 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4.908882 1.092958 6.237970 3.461476 6.271615 2.185633 6.831752 4.976010 4.635431 0.000000 4.051346 3.400288 2.615009 4.661339 4.834004 2.160934 4.908872 3.890392 6.237968 1.092958 6.271607 3.461476 6.831747 2.185635 4.635417 4.976011 6.962587 0.000000 3.394068 6.054784 4.537630 5.308574 3.960153 5.706060 2.158656 7.401157 3.450181 6.957562 1.091229 8.386226 2.210721 8.171116 2.564077 7.738092 4.380807 7.034966 0.000000 6.054780 3.394065 5.308573 4.537631 5.706061 3.960154 7.401154 2.158654 6.957569 3.450185 8.386228 1.091231 8.171120 2.210722 7.738086 2.564073 7.034974 4.380810 9.427988 0.000000 3.876652 5.802876 5.324674 4.576090 3.459403 6.065985 3.417315 6.948423 2.156631 7.495470 2.190411 8.200207 1.095189 8.424767 4.373528 6.917117 2.523862 7.926793 2.550003 9.105282 0.000000 5.802864 3.876644 4.576080 5.324668 6.065977 3.459395 6.948411 3.417310 7.495469 2.156628 8.200199 2.190409 8.424762 1.095185 6.917102 4.373524 7.926793 2.523859 9.105272 2.550006 9.483155 0.000000 2.1363583 0.4677514 0.3837336 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= 4689 LenP2D= 16546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.38D-03 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -603.662595989619 -603.757951791892 -0.095355802273 -603.902387489440 -0.144435697548 -603.561523526444 0.340863962996 -603.930672182183 -0.369148655738 -603.961706757675 -0.031034575492 -603.961896939277 -0.000190181602 -603.961924427311 -0.000027488034 -603.961927952632 -0.000003525321 -603.961850100554 0.000077852078 -603.961849884861 0.000000215693 -603.961850223546 -0.000000338684 -603.961850358027 -0.000000134481 -603.961850406132 -0.000000048105 -603.961850407573 -0.000000001441 -603.961850407749 -0.000000000175 -603.961850407771 -0.000000000023 -603.961850407781 -0.000000000010 -603.961850408 18 6.020158009880e+02 -3.049714588521e+03 1.021547402032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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. 2.49987274e-05 3.79869855e-05 2.66688791e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.067521790 0.026789367 0.000022263 -0.067533939 -0.026782811 0.000021587 -0.014742862 -0.037722717 0.000005801 0.014749561 0.037723707 0.000008994 0.046632510 0.029987704 -0.000037171 -0.046588689 -0.029963137 -0.000006060 -0.040819677 -0.024837529 -0.000038577 0.040731490 0.024813010 -0.000021404 -0.049538103 -0.014335501 0.000024875 0.049529295 0.014258306 -0.000006506 0.036011507 0.030215276 0.000040187 -0.035842935 -0.030226992 0.000010603 0.034462989 -0.024843102 -0.000028492 -0.034617907 0.024842772 -0.000001629 -0.004828887 -0.005616564 0.000005298 0.004830206 0.005617794 0.000001029 -0.006607680 0.005651885 0.000000355 0.006616862 -0.005652127 -0.000000011 0.002858617 -0.005448948 -0.000001967 -0.002910060 0.005495748 -0.000001389 0.006854173 0.004362523 -0.000000544 -0.006768260 -0.004328663 0.000002758 0.067533939 0.024104829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -603.991894099486 -603.991976088346 -0.000081988860 -603.991926916751 0.000049171595 -603.992010419061 -0.000083502311 -603.992014995419 -0.000004576358 -603.991896757702 0.000118237717 -603.991896454469 0.000000303233 -603.991896902305 -0.000000447836 -603.991897029353 -0.000000127048 -603.991897060897 -0.000000031544 -603.991897061669 -0.000000000772 -603.991897061734 -0.000000000065 -603.991897061755 -0.000000000021 -603.991897061751 0.000000000004 -603.991897062 14 6.011747178867e+02 -3.027093524422e+03 1.010799004294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.095877 -14.095870 -14.013487 -14.013486 -9.990799 -9.990796 -9.956215 -9.956214 -9.928804 -9.928801 -9.916265 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0.861481 0.882991 0.888454 0.915697 0.926204 0.928808 0.940073 0.948032 0.978817 0.979691 0.999615 1.000056 1.094441 1.115734 1.134288 1.156854 1.171430 1.240640 1.268658 1.321666 1.388687 1.417210 1.470913 1.512071 1.557558 22.277455 22.316418 22.469182 22.475940 22.538088 22.538945 22.626916 22.635042 22.716054 22.724307 31.416107 31.482188 31.552521 31.571446 22.045052 22.046073 22.046935 22.046979 15.955556 15.955888 15.955523 15.955581 15.956240 15.956567 15.954166 15.955190 15.955409 15.955659 1.869311 2.028457 1.926902 1.763405 1.709455 1.715085 1.772354 1.858492 1.704188 1.566702 1.618950 1.642579 1.591575 1.484327 1.363567 1.594145 1.206525 1.217869 1.339035 1.279200 1.433312 1.304976 1.373032 1.401297 1.379247 1.529069 1.309652 1.100626 1.270658 1.278689 1.995594 2.002494 1.404206 1.811567 1.617924 1.546376 1.594680 1.803070 2.747527 1.787305 2.067556 2.000879 1.671730 1.373899 1.491317 1.794559 1.356622 1.604481 1.258403 1.391894 1.328627 1.669444 1.527294 1.577248 1.041989 1.110858 2.345844 1.246837 1.391264 1.577341 1.274400 1.118452 1.390153 1.330233 1.382713 1.313151 2.388156 1.982982 1.648385 1.649735 1.965548 1.397133 1.658575 1.906887 1.524900 1.893660 1.560728 2.091504 2.310772 1.537187 2.546157 2.323355 1.400213 2.450798 2.574160 2.341193 2.048116 3.189501 1.785194 2.060407 2.036149 2.151346 3.317588 1.836958 2.750845 2.882690 2.224805 1.685473 2.143445 1.886929 2.077493 2.484692 2.485634 2.808872 2.909719 2.859453 2.884423 2.924061 2.641761 2.796642 2.640762 2.656523 2.668742 2.851437 2.955963 2.573662 2.738519 2.755271 2.609349 2.594307 3.320520 2.693830 3.245928 3.434830 3.008096 3.781568 4.041484 4.190205 57.409486 57.409371 57.407010 57.406828 57.400469 57.398781 57.394562 57.396543 57.385083 57.386439 80.085843 80.070350 80.065439 80.052938 6.011747178867D+02 PT531.800S 2017-07-10T16:45:51.000+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 N N N N C C C C C C C C C C H H H H H H H H -0.233798 -0.233807 -0.076325 -0.076317 0.193485 0.193551 -0.161128 -0.161108 -0.326938 -0.326982 -0.262480 -0.262597 -0.145292 -0.145197 0.272394 0.272385 0.264728 0.264733 0.234767 0.234837 0.240580 0.240508 0.00000 -9.99080 -9.95621 -9.95621 -9.92880 -9.92880 -9.91627 -9.91626 -9.91300 -9.91300 -0.97865 -0.92414 -0.83846 -0.79588 -0.74680 -0.73358 -0.68892 -0.67292 -0.61076 -0.60508 -0.58734 -0.54360 -0.53701 -0.47912 -0.45650 -0.45256 -0.44417 -0.43009 -0.42121 -0.40858 -0.40816 -0.38315 -0.36126 -0.34744 -0.33586 -0.33187 -0.31949 -0.29458 -0.26720 -0.26583 -0.26070 -0.23267 -0.20424 -0.13962 -0.09108 -0.06264 -0.03943 -0.01076 0.03856 0.06756 0.07378 0.08860 0.10137 0.11512 0.12508 0.12669 0.13286 0.13331 0.14223 0.14288 0.14590 0.19976 0.20477 0.21498 0.21796 0.22639 0.24400 0.24468 0.25494 0.25560 0.26611 0.27964 0.30416 0.31180 0.31376 0.32524 0.32697 0.33497 0.34395 0.34591 0.35291 0.35343 0.35915 0.35968 0.37572 0.37589 0.39204 0.39531 0.39627 0.41001 0.41087 0.42399 0.44958 0.46974 0.48232 0.50899 0.53963 0.54537 0.55221 0.56023 0.58019 0.59380 0.59541 0.59556 0.61069 0.61203 0.61627 0.64639 0.66213 0.69154 0.74150 0.76493 0.77908 0.86148 0.88299 0.88845 0.91570 0.92620 0.92881 0.94007 0.94803 0.97882 0.97969 0.99961 1.00006 1.09444 1.11573 1.13429 1.15685 1.17143 1.24064 1.26866 1.32167 1.38869 1.41721 1.47091 1.51207 1.55756 22.27745 22.31642 22.46918 22.47594 22.53809 22.53894 22.62692 22.63504 22.71605 22.72431 31.41611 31.48219 31.55252 31.57145 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.09588 -14.09587 -14.01349 -14.01349 -9.99080 -9.99080 -9.95621 -9.95621 -9.92880 -9.92880 -9.91627 -9.91626 -9.91300 -9.91300 -0.97865 -0.92414 -0.83846 -0.79588 -0.74680 -0.73358 -0.68892 -0.67292 -0.61076 -0.60508 -0.58734 -0.54360 -0.53701 -0.47912 -0.45650 -0.45256 -0.44417 -0.43009 -0.42121 -0.40858 -0.40816 -0.38315 -0.36126 -0.34744 -0.33586 -0.33187 -0.31949 -0.29458 -0.26720 -0.26583 -0.26070 -0.23267 -0.20424 -0.13962 -0.09108 -0.06264 -0.03943 -0.01076 0.03856 0.06756 0.07378 0.08860 0.10137 0.11512 0.12508 0.12669 0.13286 0.13331 0.14223 0.14288 0.14590 0.19976 0.20477 0.21498 0.21796 0.22639 0.24400 0.24468 0.25494 0.25560 0.26611 0.27964 0.30416 0.31180 0.31376 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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 1.15925 0.83098 0.83674 0.71153 0.96017 0.97405 1.11933 0.15407 0.08102 0.39854 1.15925 0.83098 0.83674 0.71153 0.96017 0.97405 1.11933 0.15407 0.08102 0.39854 1.15997 0.83000 0.89710 0.83651 0.78585 1.01983 1.03940 -0.04519 0.25411 0.35274 1.15997 0.83000 0.89710 0.83651 0.78585 1.01983 1.03940 -0.04519 0.25411 0.35274 1.17441 0.81415 0.78627 0.22954 0.94557 0.80993 0.80810 -0.06404 0.02630 0.20164 1.17441 0.81415 0.78627 0.22954 0.94557 0.80993 0.80810 -0.06404 0.02630 0.20164 1.17440 0.81422 0.77016 0.45129 0.86703 0.94467 0.77526 0.04562 0.13235 0.19850 1.17440 0.81422 0.77016 0.45129 0.86703 0.94467 0.77526 0.04562 0.13235 0.19850 1.17431 0.81418 0.74979 0.53736 0.88525 0.94800 0.80217 0.00396 0.17443 0.25024 1.17431 0.81418 0.74979 0.53736 0.88525 0.94800 0.80217 0.00396 0.17443 0.25024 1.17429 0.81429 0.74374 0.52067 0.92087 0.90531 0.81892 0.09210 -0.01564 0.27202 1.17429 0.81429 0.74374 0.52067 0.92087 0.90531 0.81892 0.09210 -0.01564 0.27202 1.17445 0.81418 0.76204 0.50148 0.94456 0.92096 0.72734 0.10739 -0.03281 0.23580 1.17445 0.81418 0.76204 0.50148 0.94456 0.92096 0.72734 0.10739 -0.03281 0.23580 0.50913 0.21573 0.50913 0.21573 0.50966 0.23656 0.50966 0.23656 0.51216 0.25309 0.51216 0.25309 0.51444 0.24624 0.51444 0.24623 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 N N N N C C C C C C C C C C H H H H H H H H -0.225673 -0.225674 -0.130320 -0.130322 0.268135 0.268138 -0.173478 -0.173479 -0.339704 -0.339706 -0.246571 -0.246569 -0.155384 -0.155387 0.275134 0.275135 0.253781 0.253782 0.234752 0.234751 0.239328 0.239329 0.00000 -2.10902676e-06 -2.77320156e-06 -1.32565621e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0003 0.0003 -59.2598 -78.0453 -86.2746 -1.1115 -0.0005 0.0003 15.2668 -3.5187 -11.7480 -1.1115 -0.0005 0.0003 0.0002 0.0010 -0.0239 -0.0001 0.0003 -0.0094 0.0000 0.0004 -0.0088 0.0034 -2527.0936 -676.7258 -91.8277 10.5855 -0.0015 -7.6431 -0.0045 0.0130 -0.0077 -518.6647 -584.9920 -149.6648 0.0020 0.0021 0.2076 0 -603.9918971 6.611E-9 8.677E-4 11.3504699,-2.6160846,-8.7343852,-0.8263629,-0.0003663,0.0002151 C01 [X(C10H8N4)] -0.0000021 -0.0000028 -0.0001326 @ 0.000491052 0.002419079 0.000000330 -0.000488226 -0.002420302 -0.000000046 -0.000800468 -0.002252885 -0.000000451 0.000801192 0.002252388 0.000002461 0.000663044 -0.003049261 -0.000008261 -0.000662154 0.003052391 0.000003089 0.000476006 0.000345654 0.000000967 -0.000474665 -0.000345119 0.000001185 -0.000601890 0.001141102 0.000002767 0.000597324 -0.001140910 -0.000001513 -0.000410967 -0.000492343 -0.000000307 0.000407261 0.000494026 -0.000000372 -0.000322972 -0.000157884 0.000000216 0.000326694 0.000156471 -0.000000399 0.000379831 -0.000018214 -0.000000170 -0.000379688 0.000018188 0.000000002 0.000504669 -0.000231779 -0.000000408 -0.000504902 0.000231571 -0.000000048 -0.000249032 -0.000243576 0.000000578 0.000250319 0.000242329 -0.000000277 -0.000313180 0.000258659 0.000000081 0.000310753 -0.000259587 0.000000578 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000136691 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9953.inp" -scrdir="/scratch/" chk=000136691-Freq.chk nprocshared=4 mem=3GB #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 000136691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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| 0.003062 0.000869 0.006980 0.002976 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.195863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.1279415739 156 368 156 48 48 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 0 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733714 0.000000 1.451496 2.440763 0.000000 2.440762 1.451497 2.941961 0.000000 1.418366 2.350169 2.511514 1.348451 0.000000 2.350167 1.418368 1.348450 2.511516 2.756250 0.000000 1.371726 4.104678 2.379093 3.696064 2.452798 3.574303 0.000000 4.104677 1.371725 3.696064 2.379095 3.574305 2.452800 5.476023 0.000000 2.423151 3.705802 3.785310 2.422194 1.442106 4.193665 2.798223 4.799105 0.000000 3.705794 2.423149 2.422187 3.785307 4.193659 1.442100 4.799096 2.798224 5.633472 0.000000 2.411079 4.999944 3.690045 4.217495 2.869135 4.758429 1.395146 6.334282 2.453951 6.076364 0.000000 4.999939 2.411075 4.217491 3.690044 4.758427 2.869132 6.334276 1.395145 6.076369 2.453952 7.358819 0.000000 2.781469 4.817784 4.229913 3.694105 2.470004 4.990846 2.423148 6.027669 1.393614 6.413798 1.430454 7.227787 0.000000 4.817778 2.781465 3.694100 4.229910 4.990843 2.470000 6.027662 2.423146 6.413800 1.393617 7.227785 1.430451 7.377124 0.000000 2.071141 4.632061 2.445472 4.511789 3.388474 3.784930 1.091563 5.984222 3.885414 4.772894 2.208106 6.649011 3.449992 6.108806 0.000000 4.632063 2.071142 4.511791 2.445477 3.784935 3.388478 5.984225 1.091563 4.772906 3.885416 6.649019 2.208106 6.108815 3.449990 6.634610 0.000000 3.400290 4.051355 4.661341 2.615016 2.160939 4.834010 3.890391 4.908883 1.092959 6.237970 3.461476 6.271615 2.185633 6.831751 4.976010 4.635431 0.000000 4.051346 3.400288 2.615008 4.661338 4.834004 2.160934 4.908872 3.890392 6.237968 1.092958 6.271607 3.461476 6.831747 2.185635 4.635417 4.976011 6.962587 0.000000 3.394068 6.054783 4.537630 5.308574 3.960153 5.706060 2.158656 7.401156 3.450181 6.957562 1.091228 8.386226 2.210721 8.171116 2.564076 7.738092 4.380807 7.034966 0.000000 6.054781 3.394065 5.308573 4.537630 5.706060 3.960153 7.401154 2.158654 6.957569 3.450186 8.386228 1.091232 8.171120 2.210722 7.738087 2.564072 7.034974 4.380811 9.427988 0.000000 3.876652 5.802876 5.324674 4.576090 3.459404 6.065985 3.417314 6.948423 2.156631 7.495470 2.190412 8.200206 1.095189 8.424767 4.373528 6.917117 2.523861 7.926793 2.550003 9.105282 0.000000 5.802864 3.876644 4.576080 5.324668 6.065977 3.459394 6.948411 3.417310 7.495468 2.156628 8.200198 2.190408 8.424762 1.095185 6.917102 4.373524 7.926793 2.523859 9.105272 2.550006 9.483154 0.000000 C10H8N4 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 0 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1363584 0.4677514 0.3837337 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= 4689 LenP2D= 16546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.38D-03 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -603.721100793570 -603.805633607729 -0.084532814159 -603.944175941650 -0.138542333921 -603.665190542311 0.278985399338 -603.968409667279 -0.303219124967 -603.991880409300 -0.023470742022 -603.992006992057 -0.000126582756 -603.992017904737 -0.000010912681 -603.991895034412 0.000122870326 -603.991894729844 0.000000304568 -603.991895397379 -0.000000667535 -603.991895396845 0.000000000534 -603.991895461699 -0.000000064854 -603.991895463007 -0.000000001308 -603.991895463311 -0.000000000303 -603.991895463353 -0.000000000043 -603.991895463377 -0.000000000023 -603.991895463 17 6.011747281733e+02 -3.027093600991e+03 1.010799035781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 7.51D-15 1.45D-09 XBig12= 1.20D+03 2.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.51D-15 1.45D-09 XBig12= 1.80D+02 3.72D+00. 66 vectors produced by pass 2 Test12= 7.51D-15 1.45D-09 XBig12= 1.32D+00 1.71D-01. 66 vectors produced by pass 3 Test12= 7.51D-15 1.45D-09 XBig12= 7.78D-04 4.36D-03. 58 vectors produced by pass 4 Test12= 7.51D-15 1.45D-09 XBig12= 9.95D-08 4.41D-05. 12 vectors produced by pass 5 Test12= 7.51D-15 1.45D-09 XBig12= 1.05D-11 5.62D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.45D-09 XBig12= 1.20D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.974 4.532 136.024 -0.002 -0.002 51.670 629.894 46.019 347.445 -0.006 -0.005 77.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.500S 2017-07-10T16:49:35.000+02:00 -14.09588 -14.09587 -14.01349 -14.01349 -9.99080 -9.99080 -9.95621 -9.95621 -9.92880 -9.92880 -9.91627 -9.91626 -9.91300 -9.91300 -0.97865 -0.92414 -0.83846 -0.79588 -0.74680 -0.73358 -0.68892 -0.67292 -0.61076 -0.60508 -0.58734 -0.54360 -0.53701 -0.47912 -0.45650 -0.45256 -0.44417 -0.43009 -0.42121 -0.40858 -0.40816 -0.38315 -0.36126 -0.34744 -0.33586 -0.33187 -0.31949 -0.29458 -0.26720 -0.26583 -0.26070 -0.23267 -0.20424 -0.13962 -0.09109 -0.06264 -0.03943 -0.01076 0.03856 0.06756 0.07378 0.08860 0.10137 0.11512 0.12508 0.12669 0.13286 0.13331 0.14223 0.14288 0.14590 0.19976 0.20477 0.21498 0.21796 0.22639 0.24400 0.24468 0.25494 0.25560 0.26611 0.27964 0.30416 0.31180 0.31376 0.32524 0.32697 0.33497 0.34395 0.34591 0.35291 0.35343 0.35915 0.35968 0.37572 0.37589 0.39204 0.39531 0.39627 0.41000 0.41086 0.42399 0.44958 0.46974 0.48232 0.50899 0.53963 0.54537 0.55221 0.56023 0.58018 0.59380 0.59541 0.59557 0.61069 0.61203 0.61627 0.64639 0.66213 0.69153 0.74150 0.76493 0.77908 0.86148 0.88299 0.88845 0.91570 0.92621 0.92881 0.94007 0.94803 0.97882 0.97969 0.99962 1.00005 1.09444 1.11573 1.13429 1.15685 1.17143 1.24064 1.26866 1.32167 1.38869 1.41721 1.47091 1.51207 1.55756 22.27745 22.31642 22.46918 22.47594 22.53809 22.53894 22.62692 22.63504 22.71605 22.72431 31.41611 31.48219 31.55252 31.57145 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 N N N N C C C C C C C C C C H H H H H H H H -0.225659 -0.225660 -0.130324 -0.130324 0.268129 0.268133 -0.173486 -0.173487 -0.339701 -0.339703 -0.246569 -0.246566 -0.155388 -0.155391 0.275135 0.275136 0.253781 0.253782 0.234752 0.234750 0.239329 0.239331 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 N N N N C C C C C C C C C C -0.225659 -0.225660 -0.130324 -0.130324 0.268129 0.268133 0.101649 0.101649 -0.085920 -0.085922 -0.011817 -0.011815 0.083941 0.083939 0.00000 6.00173874e-06 9.41115351e-07 1.32817241e-04 2.73974486e+02 4.53233131e+00 1.36024163e+02 -2.18268666e-03 -1.75869736e-03 5.16699562e+01 -13.1966 -0.0010 -0.0007 0.0005 3.9784 9.3793 54.9313 92.0481 199.4879 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 54.9313 92.0481 199.4879 237.9031 258.2152 287.3604 401.9525 407.5537 416.8128 432.3874 516.0705 521.1183 527.5969 606.4690 621.3246 663.1433 692.4065 692.6365 695.6020 737.7511 742.2564 771.3876 823.6514 825.3107 849.0819 903.1794 922.2413 922.6592 969.6462 969.8890 1017.2267 1025.6033 1050.4711 1060.0882 1109.6442 1147.7947 1152.3536 1153.2976 1245.6901 1269.4774 1299.5540 1313.3368 1365.9278 1393.1303 1441.8522 1444.9902 1464.2693 1499.0360 1526.7595 1534.4751 1614.0607 1649.0793 3148.1241 3148.2585 3180.7222 3180.8438 3187.0769 3187.0893 3207.1505 3207.3695 4.5215 4.8766 6.2207 4.7811 5.1316 6.7297 6.6723 3.7682 5.4647 3.2227 3.1913 8.9146 4.0306 9.6475 7.1489 6.1797 4.5841 5.6114 6.7173 1.2379 1.2364 6.9185 1.3622 1.4134 6.8379 6.6606 1.3315 1.3277 1.3009 1.2985 2.2360 2.2005 5.8905 4.7922 1.9203 1.3929 1.1520 1.1299 1.6071 2.1316 3.5048 2.0078 1.8598 3.4051 2.9067 2.7180 4.6990 4.5282 6.4077 6.5933 6.0879 7.3171 1.0887 1.0888 1.0928 1.0929 1.0918 1.0919 1.1003 1.1004 0.0080 0.0243 0.1459 0.1594 0.2016 0.3274 0.6352 0.3688 0.5594 0.3550 0.5008 1.4263 0.6610 2.0906 1.6260 1.6012 1.2949 1.5861 1.9150 0.3970 0.4013 2.4255 0.5445 0.5672 2.9045 3.2012 0.6672 0.6659 0.7206 0.7196 1.3632 1.3637 3.8297 3.1730 1.3931 1.0811 0.9013 0.8855 1.4693 2.0240 3.4874 2.0404 2.0445 3.8937 3.5603 3.3437 5.9360 5.9951 8.8002 9.1469 9.3445 11.7239 6.3571 6.3580 6.5141 6.5152 6.5341 6.5346 6.6681 6.6693 3.7945 3.8009 0.0000 5.1070 0.0000 6.7960 0.0000 2.8738 0.0000 0.0000 21.6578 0.0000 0.0000 0.0000 3.7487 10.2164 0.5288 0.0000 0.0000 215.6217 0.0002 6.6271 0.0000 10.8732 0.4350 0.0000 0.0001 4.0558 1.2164 0.0004 1.5353 0.0000 66.1968 0.0000 0.0000 51.8746 0.0000 14.5117 0.0000 34.2064 0.0000 92.8355 0.0000 60.5725 0.0000 3.3140 0.0000 259.8573 0.0000 115.3019 0.0000 562.9296 27.4651 0.3520 6.6056 0.0009 0.8257 3.5605 6.3275 0.0075 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 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