Gaussian 09 GINC-KIMIK2073 CBGUSER 000252772 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:13,10,8,9,11,7,12,4,6,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s5;s4;s6s8;s2s9;s1s3;s12;s7;s8;s9;s2;s10;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19866.inp" -scrdir="/scratch/" chk=000252772.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000252772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 12 13 13 13 12 5 11 17 6 12 20 5 7 9 8 7 10 14 10 15 11 16 18 19 13 21 22 23 1.2144 1.4078 1.4079 0.9991 1.4358 1.4106 1.0203 1.4377 1.4053 1.4388 1.4078 1.3905 1.4329 1.0947 1.3809 1.0859 1.3847 1.0715 1.0877 1.0765 1.5061 1.0973 1.1035 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 11 6 6 12 5 5 7 2 2 4 3 3 7 4 4 6 5 5 10 4 4 11 6 6 8 2 2 9 1 1 3 12 12 12 21 21 22 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 17 17 12 20 20 7 9 9 4 8 8 7 10 10 6 14 14 10 15 15 11 16 16 8 18 18 9 19 19 3 13 13 21 22 23 22 23 23 108.2088 125.6859 126.1053 126.01 115.4272 118.5627 119.7397 107.0275 133.2329 107.478 130.8066 121.7154 122.3876 115.9298 121.6826 118.1279 119.9864 121.8857 117.7093 120.9145 121.3762 107.6808 125.0591 127.2601 121.0251 119.4437 119.5312 109.605 121.275 129.12 122.9322 123.4918 113.576 112.5688 109.4964 112.5595 106.78 108.334 106.7824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 5 5 17 17 12 12 20 20 6 6 20 20 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 3 3 10 10 3 3 7 7 5 5 15 15 4 4 16 16 1 1 1 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 4 8 4 8 9 19 9 19 7 10 7 10 1 13 1 13 2 8 2 8 6 14 6 14 11 16 11 16 10 15 10 15 4 14 4 14 8 18 8 18 6 18 6 18 2 19 2 19 21 22 23 21 22 23 0.0011 179.9997 179.9948 -0.0067 -0.0015 -179.9995 -179.9952 0.0068 0.0834 -179.9274 -179.9928 -0.0036 -0.0405 179.9732 -179.9622 0.0516 180.0 0.0013 -0.0003 -179.999 -0.0023 -179.9993 179.9981 0.001 -0.0006 179.9994 179.999 -0.001 -179.9975 0.0011 0.0009 179.9995 179.9898 -0.0132 0.0012 179.9982 -179.9883 0.0113 0.001 -179.9994 -0.002 179.9984 179.9994 -0.0002 0.0013 179.9991 -179.9987 -0.0009 118.6184 0.0109 -118.5937 -61.3955 179.997 61.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4494 LenP2D= 15659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.69D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00686 0.01049 0.01218 0.01386 0.01551 0.01588 0.01670 0.01713 0.01733 0.01766 0.01859 0.01897 0.01901 0.02006 0.02051 0.02119 0.02147 0.02183 0.07105 0.07469 0.13183 0.15440 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16074 0.21461 0.22328 0.22705 0.23209 0.23683 0.24168 0.24757 0.24986 0.31321 0.33293 0.33655 0.33985 0.34088 0.34857 0.35087 0.35396 0.36105 0.36582 0.37033 0.37824 0.39158 0.40268 0.41259 0.42592 0.43162 0.43527 0.44291 0.45111 0.46806 0.47964 0.49019 0.52512 0.83884 RFO step: Lambda=-2.92537795D-07. 1 2 0.00072260 0.00000082 0.00000063 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.39480 2.64740 2.65185 1.92212 2.70296 2.63467 1.93257 2.72129 2.68163 2.73742 2.66785 2.66954 2.71006 2.06174 2.65501 2.06978 2.63418 2.05648 2.07482 2.05710 2.89513 2.09010 2.07721 2.09010 1.90469 2.18959 2.18890 2.25087 2.00841 2.02390 2.09613 1.86748 2.31958 1.87289 2.28592 2.12438 2.14581 2.02773 2.10965 2.06293 2.12985 2.09040 2.05196 2.12952 2.10170 1.87293 2.21215 2.19810 2.12132 2.08194 2.07992 1.90679 2.11072 2.26568 2.16147 2.13797 1.98375 1.94371 1.89272 1.94374 1.89732 1.88807 1.89731 0.00000 3.14158 3.14156 -0.00005 -0.00001 -3.14159 -3.14156 0.00004 0.00004 -3.14154 -3.14147 0.00014 -0.00041 -3.14125 3.14110 0.00026 -3.14159 0.00001 0.00000 -3.14158 -0.00002 3.14157 3.14157 -0.00002 -0.00001 3.14158 3.14158 -0.00002 -3.14158 -0.00001 0.00000 3.14157 -3.14156 0.00003 0.00002 -3.14158 3.14157 0.00000 -0.00001 -3.14158 0.00000 3.14157 -3.14158 -0.00001 0.00001 -3.14159 -3.14157 0.00001 2.08734 0.00037 -2.08661 -1.05499 3.14122 1.05424 0.00000 -0.00001 0.00006 0.00006 0.00017 -0.00003 0.00000 0.00010 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00002 0.00009 0.00004 -0.00006 0.00007 0.00001 0.00003 -0.00005 0.00003 0.00006 0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00008 0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00003 0.00001 -0.00005 0.00004 0.00010 -0.00004 0.00008 -0.00004 -0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00006 0.00006 0.00004 -0.00010 0.00011 -0.00020 0.00001 0.00005 -0.00010 -0.00004 -0.00004 0.00003 -0.00011 0.00001 0.00000 -0.00005 -0.00005 -0.00008 -0.00005 -0.00004 -0.00010 -0.00003 -0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00007 -0.00006 0.00013 -0.00002 -0.00003 0.00005 -0.00001 0.00004 -0.00003 -0.00010 0.00006 0.00003 0.00002 0.00016 -0.00017 0.00005 -0.00002 -0.00004 0.00007 0.00000 -0.00008 -0.00005 0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00025 0.00026 0.00015 -0.00021 0.00016 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00006 -0.00006 0.00005 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00012 -0.00014 -0.00006 0.00002 -0.00002 -0.00005 0.00013 0.00013 0.00039 -0.00005 -0.00001 0.00027 -0.00003 -0.00001 -0.00004 0.00006 0.00002 0.00005 0.00014 0.00014 -0.00012 0.00020 0.00004 0.00007 -0.00017 0.00008 0.00023 0.00006 -0.00014 -0.00003 0.00017 0.00013 -0.00049 0.00036 -0.00010 0.00003 0.00007 0.00000 -0.00007 0.00007 0.00003 -0.00017 0.00013 0.00000 0.00009 -0.00010 0.00002 -0.00016 0.00014 -0.00011 -0.00007 0.00018 -0.00012 0.00017 -0.00005 0.00022 -0.00005 -0.00016 0.00008 -0.00020 0.00012 0.00063 -0.00024 0.00048 -0.00029 -0.00036 -0.00027 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00017 0.00014 -0.00011 -0.00014 0.00149 -0.00156 0.00177 -0.00128 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00157 -0.00145 -0.00126 0.00142 0.00155 0.00174 0.00004 0.00000 0.00017 0.00004 0.00050 -0.00026 0.00000 0.00032 -0.00013 -0.00004 -0.00007 0.00009 -0.00009 0.00006 0.00015 0.00008 -0.00017 0.00011 -0.00002 0.00002 -0.00028 0.00005 0.00017 0.00003 -0.00015 -0.00003 0.00018 0.00007 -0.00055 0.00048 -0.00012 0.00000 0.00012 0.00000 -0.00003 0.00004 -0.00006 -0.00010 0.00017 0.00002 0.00025 -0.00027 0.00007 -0.00018 0.00010 -0.00004 -0.00006 0.00010 -0.00018 0.00021 -0.00004 0.00019 -0.00002 -0.00017 0.00007 -0.00045 0.00038 0.00078 -0.00045 0.00064 -0.00032 -0.00040 -0.00030 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00015 0.00012 -0.00012 -0.00015 0.00144 -0.00150 0.00171 -0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00161 -0.00140 -0.00113 0.00129 0.00149 0.00176 2.39484 2.64740 2.65202 1.92216 2.70346 2.63441 1.93257 2.72160 2.68150 2.73738 2.66777 2.66962 2.70997 2.06181 2.65516 2.06986 2.63402 2.05659 2.07480 2.05712 2.89485 2.09015 2.07738 2.09014 1.90454 2.18957 2.18908 2.25094 2.00786 2.02439 2.09601 1.86748 2.31970 1.87289 2.28588 2.12441 2.14574 2.02762 2.10982 2.06295 2.13011 2.09013 2.05204 2.12935 2.10180 1.87290 2.21208 2.19821 2.12114 2.08215 2.07989 1.90698 2.11070 2.26551 2.16154 2.13751 1.98413 1.94449 1.89226 1.94439 1.89701 1.88767 1.89701 0.00000 3.14158 3.14156 -0.00004 0.00001 -3.14159 -3.14155 0.00003 0.00019 -3.14142 -3.14159 -0.00001 0.00104 3.14044 -3.14037 -0.00096 -3.14159 0.00001 -0.00001 -3.14159 -0.00003 3.14153 3.14158 -0.00005 0.00001 3.14159 -3.14159 -0.00001 -3.14157 -0.00001 0.00001 3.14158 -3.14159 0.00004 0.00002 -3.14154 -3.14157 0.00003 0.00000 -3.14158 -0.00002 3.14157 -3.14158 0.00000 -0.00002 3.14159 -3.14159 0.00001 2.08573 -0.00103 -2.08774 -1.05371 -3.14047 1.05600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000034 0.004061 0.000722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.060943e-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 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 12 13 13 13 12 5 11 17 6 12 20 5 7 9 8 7 10 14 10 15 11 16 18 19 13 21 22 23 1.2673 1.4009 1.4033 1.0171 1.4303 1.3942 1.0227 1.44 1.4191 1.4486 1.4118 1.4127 1.4341 1.091 1.405 1.0953 1.3939 1.0882 1.0979 1.0886 1.532 1.106 1.0992 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 11 6 6 12 5 5 7 2 2 4 3 3 7 4 4 6 5 5 10 4 4 11 6 6 8 2 2 9 1 1 3 12 12 12 21 21 22 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 17 17 12 20 20 7 9 9 4 8 8 7 10 10 6 14 14 10 15 15 11 16 16 8 18 18 9 19 19 3 13 13 21 22 23 22 23 23 109.1305 125.4545 125.4149 128.9653 115.0736 115.9611 120.0993 106.9985 132.9022 107.3088 130.9734 121.7178 122.9457 116.1801 120.8742 118.1973 122.0316 119.7712 117.5688 122.0127 120.4185 107.3112 126.7466 125.9421 121.5426 119.2865 119.1709 109.251 120.9353 129.8138 123.8433 122.4964 113.6603 111.3662 108.4446 111.3681 108.7087 108.1784 108.708 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 11 11 17 17 5 5 17 17 12 12 20 20 6 6 20 20 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 3 3 10 10 3 3 7 7 5 5 15 15 4 4 16 16 1 1 1 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 4 8 4 8 9 19 9 19 7 10 7 10 1 13 1 13 2 8 2 8 6 14 6 14 11 16 11 16 10 15 10 15 4 14 4 14 8 18 8 18 6 18 6 18 2 19 2 19 21 22 23 21 22 0.0002 179.9995 179.9979 -0.0028 -0.0005 -180.0 -179.9982 0.0023 0.0024 -179.9968 -179.9929 0.0079 -0.0234 180.0199 -180.0281 0.0152 -179.9998 0.0009 0.0002 -179.9992 -0.0013 179.9989 179.9988 -0.0011 -0.0005 179.9991 -180.0005 -0.001 -179.9993 -0.0004 -0.0001 179.9988 -179.998 0.0018 0.0011 -179.9991 -180.0012 0.0001 -0.0004 -179.9991 -0.0001 179.9986 -179.9991 -0.0003 0.0006 180.0 -179.999 0.0004 119.596 0.0212 -119.5539 -60.4466 -180.0214 -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 0 164.11979999999994 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-0.78034 -0.06196 -0.24827 0.80955 -0.18009 -0.09153 0.34907 -0.93527 0.02895 -1.94910 0.73282 -0.69888 -0.47621 -0.32487 0.14042 0.16310 0.14780 0.50462 -0.19132 0.28493 -0.25243 -0.00823 -0.07836 -0.09835 -0.04352 -0.11148 0.00126 0.01970 -0.01549 -0.12400 0.00069 0.00396 0.00109 0.00243 0.00112 0.00177 -0.00519 1 O 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13242 0.85928 0.96974 0.83809 1.31518 1.08772 1.01810 0.41165 0.21878 0.37654 1.15912 0.83117 0.82669 0.71950 0.98303 0.98489 1.15747 0.14220 0.13124 0.47040 1.15916 0.83111 0.82204 0.75784 0.96364 0.97834 1.17030 0.14303 0.14944 0.49865 1.17431 0.81391 0.75463 0.42429 0.93710 0.89432 0.79956 -0.15391 -0.20256 0.22873 1.17431 0.81398 0.75805 0.33061 0.80285 0.95622 0.83953 -0.00779 -0.06945 0.20835 1.17436 0.81409 0.76300 0.29911 0.80101 0.95363 0.82758 -0.10432 -0.24453 0.20767 1.17426 0.81398 0.74383 0.58190 0.92624 0.94877 0.78090 0.09730 0.23283 0.23528 1.17430 0.81415 0.74753 0.50034 0.92825 0.92579 0.79701 0.07070 0.10838 0.25392 1.17427 0.81415 0.74424 0.52325 0.88676 0.94642 0.82389 0.02963 0.19275 0.27017 1.17430 0.81413 0.74561 0.54128 0.92422 0.91001 0.80952 0.14654 0.11755 0.27452 1.17439 0.81424 0.76177 0.44561 0.97386 0.79271 0.82368 0.15199 0.04127 0.25790 1.17450 0.81417 0.79380 0.21723 0.90896 0.85276 0.74408 0.05463 0.06501 0.15221 1.17416 0.81428 0.72538 0.71745 0.88160 0.94506 0.92899 0.16297 0.26313 0.20774 0.50251 0.17765 0.51943 0.24975 0.51962 0.21559 0.50298 0.19960 0.52012 0.26176 0.51884 0.22323 0.49994 0.20032 0.50854 0.25220 0.50417 0.23326 0.50853 0.25217 1.2309 4.1639 0.0073 4.3420 -50.6461 -71.1749 -80.9489 -6.6538 -0.0016 0.0232 16.9439 -3.5849 -13.3589 -6.6538 -0.0016 0.0232 43.5940 12.0307 0.0200 22.5946 37.9122 0.0903 -6.7350 -2.1189 0.0377 0.0563 -2455.0413 -635.4475 -92.2476 0.7473 -0.0436 -16.9061 -0.3460 -0.1623 -0.6378 -596.8227 -552.2577 -145.0820 -0.0515 -0.1171 10.3849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,10,8,9,11,7,12,4,6,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s5;s4;s6s8;s2s9;s1s3;s12;s7;s8;s9;s2;s10;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.548068 0.000000 2.348999 5.616660 0.000000 4.293929 2.288408 3.767357 0.000000 5.364571 1.400944 4.235802 1.440042 0.000000 3.000047 4.186355 1.430347 2.429764 2.808733 0.000000 2.919698 3.630091 2.497852 1.419059 2.477314 1.412658 0.000000 5.431393 2.559189 3.741148 2.490872 1.411764 2.477636 2.894039 0.000000 5.191622 2.280842 5.109925 1.448582 2.322024 3.841812 2.628849 3.671294 0.000000 4.405548 3.766788 2.431573 2.819160 2.408941 1.434100 2.476174 1.404972 4.237977 0.000000 6.459584 1.403298 6.036958 2.289802 2.284831 4.653118 3.691036 3.672199 1.393950 4.638718 0.000000 1.267276 6.589404 1.394207 4.489575 5.273323 2.549080 3.077031 5.008526 5.642358 3.776796 6.768001 0.000000 2.457490 8.003165 2.450578 5.979872 6.646819 3.845332 4.581071 6.183125 7.168821 4.835494 8.267264 1.532034 0.000000 2.205101 4.489774 2.743994 2.201452 3.479972 2.171754 1.091027 3.984829 2.986952 3.461366 4.266566 2.789111 4.313170 0.000000 6.461056 2.913848 4.606724 3.492551 2.198203 3.469503 3.989235 1.095278 4.518313 2.175280 4.231841 5.939325 6.999263 5.079916 0.000000 5.147036 3.330597 5.543245 2.273524 3.378196 4.436180 3.070247 4.679997 1.088240 5.079643 2.215438 5.823919 7.350903 3.038229 5.575562 0.000000 7.478018 1.017141 6.364038 3.272349 2.156463 4.947411 4.560980 2.926293 3.258019 4.284258 2.158265 7.429785 8.792296 5.469391 2.896646 4.272275 0.000000 4.888781 4.698736 2.622591 3.916936 3.407507 2.191485 3.460961 2.164068 5.334145 1.097945 5.677519 4.012382 4.758784 4.354237 2.494721 6.174330 5.077506 0.000000 7.435596 2.173661 7.118601 3.359315 3.310823 5.740385 4.740752 4.655497 2.251946 5.698579 1.088569 7.812145 9.321823 5.230870 5.087296 2.730085 2.554475 6.718144 0.000000 3.221728 6.114885 1.022674 4.510982 4.713969 2.081239 3.374474 3.926224 5.916342 2.522375 6.713790 2.058644 2.503900 3.747026 4.604872 6.444664 6.751728 2.261122 7.802357 0.000000 3.183303 8.275239 2.759840 6.362838 6.904231 4.138465 5.013243 6.317771 7.604523 4.950663 8.634657 2.192061 1.106032 4.863336 7.051615 7.855616 9.011647 4.730392 9.698907 2.560262 0.000000 2.560784 8.735274 3.366239 6.598893 7.422842 4.675445 5.179842 7.097746 7.661744 5.794867 8.855190 2.149651 1.099210 4.697309 7.969747 7.696532 9.579282 5.808412 9.876140 3.572063 1.792064 0.000000 3.183106 8.274739 2.759558 6.362404 6.903742 4.138060 5.012858 6.317275 7.604104 4.950202 8.634190 2.192087 1.106035 4.863030 7.051110 7.855247 9.011120 4.729961 9.698437 2.559915 1.791622 1.792060 0.000000 2.1793397 0.4274515 0.3581790 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= 148 148 148 148 149 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 25056 LenC2= 4484 LenP2D= 15588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.04D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.803034452753 -570.760887826827 0.042146625926 -570.978741315857 -0.217853489029 -571.005228325195 -0.026487009338 -571.063091188961 -0.057862863766 -571.067794831941 -0.004703642980 -571.068485832558 -0.000691000617 -571.068542986221 -0.000057153662 -571.068548819366 -0.000005833145 -571.068434284402 0.000114534964 -571.068434424504 -0.000000140102 -571.068434510921 -0.000000086417 -571.068434597709 -0.000000086788 -571.068434611993 -0.000000014284 -571.068434613098 -0.000000001105 -571.068434613159 -0.000000000061 -571.068434613171 -0.000000000012 -571.068434613 17 5.687647692418e+02 -2.784909146489e+03 9.181463909442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84286482e-01 1.63818574e+00 2.86549583e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017101361 -0.071844703 -0.000085962 -0.018838845 -0.015512455 -0.000040350 0.002901829 -0.006751406 0.000035627 0.010212146 0.008389642 0.000023998 0.007300278 -0.002897733 -0.000002423 -0.017987362 0.014213662 0.000003239 0.002059491 -0.019776799 -0.000041301 0.017880996 -0.001282627 0.000003431 -0.003387860 0.004499766 0.000007106 -0.014503297 -0.004688825 -0.000016358 0.001251949 0.007577657 0.000018058 -0.007007294 0.070733504 0.000068882 -0.017614024 -0.003716103 -0.000009478 -0.000477870 0.005126772 0.000009310 0.002208225 0.006471044 0.000014896 0.000214129 -0.012724376 -0.000026032 0.012651284 0.010757358 0.000026092 -0.003956201 0.005334222 0.000009425 0.008458015 -0.002735232 -0.000003493 -0.002712594 -0.000038451 -0.000011216 0.000622348 0.004591301 0.004104597 0.003005117 -0.000319191 -0.000002464 0.000618179 0.004592974 -0.004085585 0.071844703 0.014248768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.075703553372 -571.075711260745 -0.000007707373 -571.075707168105 0.000004092640 -571.075712962245 -0.000005794140 -571.075713096514 -0.000000134269 -571.075713104456 -0.000000007942 -571.075713105427 -0.000000000972 -571.075713105507 -0.000000000080 -571.075713105509 -0.000000000002 -571.075713105526 -0.000000000017 -571.075713106 10 5.682920393288e+02 -2.771625086547e+03 9.117409621822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.730692 -14.042774 -14.036414 -10.001580 -9.944131 -9.934630 -9.933027 -9.909720 -9.906080 -9.901790 -9.901660 -9.890521 -9.888981 -0.943362 -0.895129 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1.537607 1.854993 1.510460 1.791636 2.363854 1.421472 2.402843 1.985756 2.105610 2.351573 2.435553 1.504814 2.212317 1.497349 2.217163 1.644182 3.358334 1.885871 2.394908 1.988549 2.628613 2.074867 2.476840 2.933769 3.058223 2.457614 2.586824 2.147840 2.390621 2.668929 2.586542 2.669870 2.954507 2.839617 2.687437 2.676076 2.811226 2.932997 2.952456 2.804754 2.891979 2.938931 2.535424 2.650775 2.690538 2.700236 2.807222 2.898038 2.741973 2.790128 2.520539 3.006096 2.834537 3.471220 3.212343 3.846371 5.010051 57.410776 57.405748 57.399687 57.413676 57.404954 57.386179 57.400558 57.393710 57.395555 57.381978 80.073550 80.071652 105.846503 5.682920393288D+02 PT599S 2018-02-15T18:10:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.227495 -0.405714 -0.473555 0.329628 0.193342 0.508410 -0.535294 -0.320371 -0.405533 -0.457685 -0.237408 0.222650 -0.820755 0.319839 0.230815 0.264785 0.297423 0.218118 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85921 0.97272 0.86331 1.31546 1.04399 1.01877 0.43526 0.23245 0.39161 1.15912 0.83117 0.82650 0.72323 0.98078 0.98468 1.15648 0.14185 0.13434 0.46690 1.15915 0.83112 0.82372 0.74837 0.96902 0.98270 1.16633 0.13036 0.14805 0.48901 1.17433 0.81394 0.75381 0.43805 0.93010 0.89061 0.79935 -0.15582 -0.20027 0.23058 1.17431 0.81399 0.75849 0.32786 0.80573 0.95466 0.83882 -0.01271 -0.07840 0.20763 1.17437 0.81413 0.76226 0.30627 0.79832 0.94935 0.82663 -0.10838 -0.24648 0.21024 1.17430 0.81400 0.74435 0.59371 0.91822 0.94180 0.77557 0.11107 0.22779 0.23728 1.17432 0.81418 0.74621 0.51629 0.91679 0.92136 0.79493 0.07598 0.10489 0.25727 1.17430 0.81417 0.74271 0.53820 0.87863 0.93914 0.82238 0.02688 0.18877 0.27161 1.17433 0.81415 0.74461 0.55879 0.91558 0.90472 0.80550 0.14870 0.11159 0.27868 1.17440 0.81425 0.76188 0.45040 0.96902 0.79183 0.82140 0.14728 0.04024 0.25844 1.17457 0.81421 0.79217 0.24757 0.89353 0.84307 0.73442 0.07370 0.05638 0.16572 1.17419 0.81430 0.72486 0.72467 0.87289 0.94088 0.92288 0.16533 0.25886 0.20280 0.50437 0.17716 0.51501 0.25793 0.51217 0.23068 0.49456 0.20244 0.51590 0.27216 0.51337 0.23431 0.49929 0.19599 0.50562 0.26047 0.50525 0.22738 0.50562 0.26045 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.265300 -0.405048 -0.447825 0.325315 0.209609 0.513305 -0.538089 -0.322215 -0.396790 -0.456656 -0.229154 0.204660 -0.801654 0.318469 0.227064 0.257142 0.302997 0.211942 0.252316 0.304714 0.233911 0.267362 0.233926 0.00000 6.72519013e-01 1.79937471e+00 3.49019308e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7094 4.5736 0.0089 4.8826 -51.3485 -71.8363 -81.3142 -7.9637 -0.0116 0.0153 16.8178 -3.6700 -13.1479 -7.9637 -0.0116 0.0153 54.1736 16.0346 0.0233 26.1704 44.0677 0.0951 -6.1838 -0.8271 0.0467 0.0692 -2538.1692 -640.9620 -93.1365 -13.1076 -0.1614 -21.4519 -0.3925 -0.1767 -0.6513 -618.0524 -569.0542 -146.0913 -0.1074 -0.1507 9.8511 0 -571.0757131 3.843E-9 6.613E-5 12.5036454,-2.7285269,-9.7751185,-5.9207839,-0.0086371,0.0113443 C01 [X(C10H10N2O1)] 0.672519 1.7993747 0.0034902 @ -0.000026367 -0.000004126 0.000036010 -0.000004558 0.000034576 -0.000000775 -0.000270741 -0.000056798 0.000018265 -0.000046609 -0.000117391 -0.000000386 0.000043945 0.000098698 0.000000299 0.000187205 0.000018577 0.000003372 0.000050381 -0.000011562 0.000001588 0.000042198 -0.000042215 -0.000001044 0.000108381 0.000059916 -0.000000256 -0.000133156 0.000014486 0.000000219 -0.000123065 -0.000035131 0.000000944 0.000002314 0.000017383 -0.000094276 0.000241899 0.000001245 0.000028808 -0.000023401 -0.000004750 -0.000001115 0.000041214 0.000028812 -0.000000090 -0.000026289 -0.000063494 -0.000000373 0.000029848 0.000053687 0.000000223 0.000004356 0.000015430 0.000000232 0.000021124 -0.000015971 -0.000000027 0.000068650 0.000021061 0.000005760 -0.000080182 0.000022837 -0.000003900 -0.000037894 -0.000053659 0.000001271 -0.000069255 0.000018391 0.000005253 164.11979999999994 AuxInfo=1/0/N:13,10,8,9,11,7,12,4,6,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s5;s4;s6s8;s2s9;s1s3;s12;s7;s8;s9;s2;s10;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000252772 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,10,8,9,11,7,12,4,6,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s5;s4;s6s8;s2s9;s1s3;s12;s7;s8;s9;s2;s10;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20276.inp" -scrdir="/scratch/" chk=000252772-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 000252772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000067 0.002638 0.000590 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.904165e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.5163874221 150 352 150 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,10,8,9,11,7,12,4,6,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s5;s4;s6s8;s2s9;s1s3;s12;s7;s8;s9;s2;s10;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.548068 0.000000 2.348999 5.616660 0.000000 4.293929 2.288408 3.767357 0.000000 5.364570 1.400944 4.235802 1.440042 0.000000 3.000047 4.186355 1.430347 2.429764 2.808732 0.000000 2.919698 3.630090 2.497852 1.419059 2.477313 1.412658 0.000000 5.431393 2.559189 3.741148 2.490871 1.411764 2.477636 2.894039 0.000000 5.191623 2.280841 5.109925 1.448582 2.322024 3.841812 2.628849 3.671294 0.000000 4.405547 3.766789 2.431573 2.819161 2.408940 1.434100 2.476175 1.404972 4.237978 0.000000 6.459584 1.403298 6.036959 2.289802 2.284832 4.653118 3.691036 3.672200 1.393950 4.638719 0.000000 1.267276 6.589404 1.394207 4.489575 5.273323 2.549080 3.077031 5.008525 5.642358 3.776795 6.768001 0.000000 2.457490 8.003165 2.450578 5.979872 6.646818 3.845332 4.581071 6.183125 7.168822 4.835494 8.267264 1.532034 0.000000 2.205101 4.489774 2.743994 2.201452 3.479972 2.171754 1.091027 3.984829 2.986953 3.461366 4.266567 2.789111 4.313169 0.000000 6.461055 2.913849 4.606723 3.492551 2.198203 3.469503 3.989235 1.095278 4.518313 2.175280 4.231841 5.939324 6.999262 5.079916 0.000000 5.147036 3.330596 5.543246 2.273524 3.378196 4.436180 3.070247 4.679997 1.088240 5.079643 2.215438 5.823919 7.350903 3.038229 5.575563 0.000000 7.478017 1.017142 6.364038 3.272348 2.156463 4.947411 4.560980 2.926293 3.258019 4.284258 2.158265 7.429784 8.792295 5.469391 2.896646 4.272275 0.000000 4.888780 4.698736 2.622590 3.916936 3.407506 2.191484 3.460961 2.164067 5.334145 1.097945 5.677519 4.012381 4.758784 4.354237 2.494721 6.174330 5.077505 0.000000 7.435595 2.173661 7.118601 3.359315 3.310823 5.740385 4.740752 4.655497 2.251945 5.698579 1.088569 7.812144 9.321823 5.230870 5.087297 2.730085 2.554475 6.718144 0.000000 3.221727 6.114885 1.022674 4.510982 4.713968 2.081238 3.374474 3.926224 5.916342 2.522375 6.713790 2.058644 2.503900 3.747026 4.604871 6.444664 6.751728 2.261121 7.802357 0.000000 3.183303 8.275239 2.759840 6.362839 6.904230 4.138465 5.013244 6.317771 7.604524 4.950663 8.634658 2.192061 1.106032 4.863336 7.051615 7.855616 9.011647 4.730392 9.698907 2.560263 0.000000 2.560783 8.735274 3.366240 6.598893 7.422842 4.675445 5.179843 7.097746 7.661744 5.794867 8.855190 2.149652 1.099210 4.697308 7.969747 7.696532 9.579281 5.808412 9.876139 3.572063 1.792064 0.000000 3.183106 8.274738 2.759557 6.362404 6.903741 4.138060 5.012858 6.317275 7.604104 4.950201 8.634190 2.192086 1.106035 4.863029 7.051110 7.855247 9.011120 4.729961 9.698436 2.559916 1.791622 1.792060 0.000000 C10H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,10,8,9,11,7,12,4,6,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s5;s4;s6s8;s2s9;s1s3;s12;s7;s8;s9;s2;s10;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1793398 0.4274515 0.3581790 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= 4851 NPrTT= 25056 LenC2= 4484 LenP2D= 15588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.04D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.812632401161 -570.716251190228 0.096381210933 -570.978066850648 -0.261815660420 -571.012381004257 -0.034314153609 -571.066657441421 -0.054276437163 -571.074827783203 -0.008170341783 -571.075743548771 -0.000915765568 -571.075804258990 -0.000060710219 -571.075814075131 -0.000009816141 -571.075714848657 0.000099226475 -571.075714996652 -0.000000147996 -571.075715109040 -0.000000112387 -571.075715170676 -0.000000061636 -571.075715180585 -0.000000009909 -571.075715181499 -0.000000000914 -571.075715181572 -0.000000000074 -571.075715181598 -0.000000000025 -571.075715182 17 5.682920293410e+02 -2.771625089609e+03 9.117409576648e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 4.63D+02 1.39D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 1.19D+02 2.38D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 7.74D-01 1.07D-01. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 2.64D-04 1.58D-03. 49 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 3.01D-08 1.78D-05. 10 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 2.99D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.05D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.467 8.425 131.168 -0.002 0.000 55.249 361.092 10.106 294.242 -0.009 -0.004 82.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.400S 2018-02-15T18:14:03.000+01:00 -18.73069 -14.04277 -14.03641 -10.00158 -9.94413 -9.93463 -9.93303 -9.90972 -9.90608 -9.90179 -9.90166 -9.89052 -9.88898 -0.94336 -0.89513 -0.85562 -0.76058 -0.70962 -0.68889 -0.65217 -0.65051 -0.58359 -0.54655 -0.53529 -0.52042 -0.48654 -0.46803 -0.42919 -0.42375 -0.40264 -0.39160 -0.38329 -0.37205 -0.37194 -0.35930 -0.35208 -0.34259 -0.34104 -0.33445 -0.29911 -0.29680 -0.25084 -0.24295 -0.19696 -0.18577 -0.17471 -0.04467 -0.03274 0.01363 0.02746 0.04691 0.05440 0.09360 0.10387 0.11350 0.12384 0.13148 0.13480 0.14193 0.15683 0.16553 0.17262 0.18195 0.18533 0.19676 0.20957 0.22075 0.23961 0.24984 0.25418 0.27086 0.27496 0.27570 0.29889 0.30084 0.31141 0.31754 0.33119 0.34373 0.34694 0.35489 0.35750 0.36075 0.36759 0.37885 0.39888 0.40301 0.41388 0.41751 0.42848 0.43250 0.43946 0.44832 0.48366 0.48543 0.50482 0.51050 0.53107 0.55827 0.56054 0.58369 0.60125 0.63129 0.64420 0.65937 0.67737 0.70378 0.72457 0.74817 0.77430 0.78918 0.81639 0.82709 0.83927 0.86895 0.89170 0.92903 0.95085 0.95317 0.97527 0.98641 1.02003 1.05169 1.06425 1.09086 1.13540 1.14161 1.17712 1.19459 1.22046 1.23310 1.32332 1.36803 1.39853 1.43748 1.50638 1.68099 22.28771 22.41768 22.48851 22.55649 22.58732 22.61331 22.64813 22.70544 22.73718 22.79395 31.48177 31.51397 41.55051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C H H H H H H H H H H -0.265293 -0.405051 -0.447826 0.325312 0.209601 0.513283 -0.538058 -0.322207 -0.396787 -0.456659 -0.229153 0.204649 -0.801657 0.318466 0.227064 0.257141 0.302998 0.211942 0.252316 0.304715 0.233913 0.267361 0.233928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.265293 -0.102053 -0.143111 0.325312 0.209601 0.513283 -0.219592 -0.095143 -0.139646 -0.244717 0.023163 0.204649 -0.066455 0.00000 -6.63297718e-01 1.80279023e+00 2.91554770e-05 2.00467320e+02 8.42516954e+00 1.31167970e+02 -2.27158690e-03 1.45645803e-04 5.52492792e+01 -91.3883 -9.1698 -4.4954 0.0006 0.0010 0.0011 1.2151 61.8169 71.4334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -91.3672 61.8160 71.4274 131.2770 179.9371 228.2823 291.7742 302.6576 366.8674 424.8069 425.4214 495.0600 502.5210 573.4961 595.1170 597.5107 628.1557 634.4347 637.4721 735.0216 751.7060 777.9251 792.5168 811.4191 860.9825 888.2437 917.7667 927.7555 931.8607 938.3570 993.9609 1028.2837 1064.0109 1094.8014 1149.3559 1158.1017 1225.2877 1242.1820 1247.8073 1286.2457 1330.2334 1372.6695 1376.8337 1416.5827 1447.7890 1465.1541 1468.5578 1471.1706 1514.3274 1528.0972 1595.9460 1626.8932 1639.2191 2985.9974 3070.9852 3111.6592 3136.0447 3146.5777 3191.6180 3214.6118 3240.1304 3525.9480 3613.7646 1.0464 5.7762 3.7188 5.0199 4.4591 3.9249 5.1138 4.6971 4.6223 4.1906 2.8978 4.3787 1.3295 3.0863 2.4298 5.3354 1.1637 6.1045 3.0301 1.6198 5.5735 2.1940 1.7238 4.6802 1.3142 4.6884 1.3576 6.6401 1.4511 2.5772 1.6844 1.6524 1.5319 1.5601 1.3115 2.1082 2.2720 2.2382 1.4415 2.3625 2.0084 1.2553 4.9110 2.2902 1.2308 4.4530 1.0471 3.5545 2.8178 2.6822 5.6872 5.7567 6.3150 1.0382 1.0984 1.0879 1.0977 1.0960 1.0935 1.0907 1.1068 1.0764 1.0809 0.0051 0.0130 0.0112 0.0510 0.0851 0.1205 0.2565 0.2535 0.3665 0.4456 0.3090 0.6323 0.1978 0.5981 0.5070 1.1223 0.2705 1.4477 0.7255 0.5156 1.8556 0.7823 0.6379 1.8155 0.5740 2.1794 0.6737 3.3674 0.7424 1.3370 0.9805 1.0294 1.0218 1.1018 1.0207 1.6659 2.0097 2.0348 1.3224 2.3029 2.0939 1.3936 5.4851 2.7078 1.5200 5.6320 1.3305 4.5326 3.8072 3.6902 8.5347 8.9772 9.9976 5.4540 6.1036 6.2063 6.3608 6.3936 6.5630 6.6406 6.8459 7.8842 8.3172 0.0054 5.3702 6.6475 6.4446 4.9893 1.9062 2.4066 1.5248 1.5476 5.6843 12.4180 11.9271 87.0743 8.5978 11.9241 3.7323 61.9534 1.0454 0.8962 69.8266 2.2823 55.0734 36.8420 2.4088 1.0287 9.1739 0.1658 5.7498 46.1604 3.6244 25.0404 7.8644 20.2439 21.2848 2.7035 2.3616 10.6030 85.9894 5.5787 20.5947 39.4508 52.0129 29.3924 51.6240 77.3594 23.1622 19.0925 243.3151 118.0728 49.1029 52.7061 140.4869 11.7490 12.4685 17.9425 14.4458 7.5931 19.6545 6.0581 0.5914 4.7199 11.6347 62.4777 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.07 0.10 -0.49 -0.33 0.00 0.00 0.52 -0.10 0.49 -0.33 0.00 0.00 0.42 0.00 0.00 0.11 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 -0.27 0.00 0.00 0.29 0.00 0.00 -0.30 0.00 0.00 0.23 0.00 0.00 0.14 0.00 0.00 -0.03 0.00 0.00 -0.41 -0.08 -0.10 -0.23 0.00 0.00 -0.10 0.08 0.10 -0.23 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.02 0.00 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