Gaussian 09 GINC-KIMIK2065 CBGUSER 000129403 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1575999999999 0 1 AuxInfo=1/0/N:15,9,10,14,13,11,12,6,7,8,3,4,5,2,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:24SOO1O1O1NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;;;;s2s4s5;s6;s2s9;s7;s3s6s11;s1s7;s1s11;s13;s9;s9;s10;s10;s6;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16132.inp" -scrdir="/scratch/" chk=000129403.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 000129403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 6 6 7 7 9 9 9 10 10 11 11 13 14 15 15 15 13 14 8 10 12 8 8 9 12 20 11 13 10 16 17 18 19 12 14 15 21 22 23 24 1.7161 1.715 1.4225 1.4217 1.2304 1.2316 1.2331 1.4382 1.3938 1.0161 1.3644 1.3144 1.5178 1.0951 1.0949 1.0969 1.0976 1.4697 1.3607 1.4792 1.081 1.095 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 9 9 12 11 2 2 4 6 6 6 10 10 16 2 2 2 9 9 18 7 7 12 3 3 6 1 1 7 1 1 11 13 13 13 22 22 23 1 2 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 10 12 20 20 13 4 5 5 10 16 17 16 17 17 9 18 19 18 19 19 12 14 14 6 11 11 7 15 15 11 21 21 22 23 24 23 24 24 89.18 113.5391 122.365 118.2979 119.3371 107.6327 112.8571 117.5911 129.5518 111.5551 106.4365 109.6364 110.2004 110.3478 108.5488 109.395 110.0592 110.1816 108.2524 109.1892 109.7292 119.098 118.3199 122.5821 122.8772 121.3454 115.7613 116.4542 119.0962 124.4495 108.4132 121.4766 130.1102 110.5293 111.0426 111.041 107.7097 107.7104 108.6805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 10 10 8 8 8 5 12 12 12 20 20 20 9 9 20 20 13 13 11 11 6 6 6 16 16 16 17 17 17 7 7 14 14 7 7 12 12 1 1 1 7 7 7 1 1 1 1 2 2 2 2 2 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 8 8 10 10 10 8 9 9 9 9 9 9 12 12 12 12 11 11 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 7 15 11 21 4 5 9 18 19 2 10 16 17 10 16 17 3 11 3 11 12 14 1 15 2 18 19 2 18 19 2 18 19 3 6 3 6 1 21 1 21 22 23 24 22 23 24 -0.049 -179.9288 0.0623 -179.9967 0.0036 -179.9842 179.9976 -61.1836 59.954 -179.986 -89.9974 149.7626 32.5429 90.0502 -30.1897 -147.4095 0.0023 -178.5546 179.9542 1.3973 -179.9828 0.0354 0.0183 179.8909 -61.5169 178.5493 59.1332 56.4856 -63.4482 177.1357 176.3516 56.4179 -62.9982 -178.5613 0.0196 1.4197 -179.9994 -0.0705 179.9953 179.9483 0.0142 -179.9625 -60.4841 60.5592 0.168 119.6464 -119.3103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5493 LenP2D= 18027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.41D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00504 0.01014 0.01024 0.01150 0.01275 0.01405 0.01520 0.01786 0.01937 0.02248 0.02426 0.02907 0.04280 0.04422 0.04783 0.04927 0.05738 0.05837 0.07315 0.07591 0.09493 0.10104 0.11615 0.12869 0.13415 0.15236 0.15772 0.16008 0.16030 0.16153 0.21461 0.21661 0.22222 0.22877 0.23672 0.23950 0.25007 0.25111 0.25374 0.25918 0.27118 0.28620 0.30492 0.33110 0.33689 0.33984 0.34215 0.34244 0.34262 0.34275 0.34453 0.34928 0.35125 0.35915 0.37293 0.40693 0.42641 0.45002 0.46752 0.50787 0.51628 0.61343 0.80376 0.90340 0.91012 RFO step: Lambda=-1.18600281D-07. 1 2 3 0.00221258 0.00000193 0.00000000 0.00000111 0.00000028 0.00000028 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 3.51092 3.37220 2.87228 2.82115 2.40346 2.39958 2.37545 2.75979 2.61659 1.93711 2.66554 2.49208 2.90091 2.08957 2.08960 2.08787 2.08472 2.82336 2.61620 2.83138 2.05496 2.08169 2.08800 2.08797 1.52960 1.96479 2.12271 2.10953 2.05078 1.97119 2.03733 1.96505 2.28079 1.97409 1.92891 1.86692 1.91129 1.88773 1.89234 1.82223 1.90953 1.91544 1.94405 1.95082 1.91928 2.09630 2.01722 2.16967 2.16071 2.14289 1.97958 1.96900 2.10672 2.20747 1.93777 2.12861 2.21680 1.90048 1.94652 1.94639 1.89614 1.89566 1.87741 0.00045 -3.14030 -0.00042 -3.14153 0.02159 -3.12354 3.10647 -1.09422 1.01309 3.13729 -1.94204 2.19114 0.13448 1.17905 -0.97095 -3.02762 -0.00410 3.13913 -3.12585 0.01738 -3.14119 0.00001 -0.00035 3.14034 -1.15872 3.06546 0.91072 1.00099 -1.05801 3.07043 3.06002 1.00101 -1.15373 3.13466 -0.00854 -0.00651 3.13347 0.00034 3.14142 3.14153 -0.00058 3.13753 -1.05341 1.04597 -0.00309 2.08915 -2.09465 0.00002 -0.00008 -0.00009 0.00007 -0.00009 -0.00007 0.00000 -0.00001 0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 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 -0.00001 -0.00001 -0.00002 -0.00014 -0.00004 0.00014 -0.00007 -0.00014 -0.00013 0.00003 0.00005 -0.00002 -0.00003 -0.00007 -0.00007 0.00004 -0.00005 -0.00003 -0.00001 -0.00007 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00017 -0.00019 0.00002 -0.00003 -0.00010 0.00000 0.00009 0.00009 -0.00003 -0.00011 -0.00009 0.00023 -0.00009 -0.00009 -0.00008 -0.00014 0.00010 0.00010 0.00010 -0.00005 -0.00004 0.00009 0.00009 0.00001 -0.00011 0.00004 -0.00017 0.00013 0.00006 -0.00014 0.00008 0.00008 -0.00002 -0.00004 -0.00004 -0.00003 0.00004 -0.00005 -0.00006 0.00005 0.00004 0.00021 -0.00022 0.00000 0.00003 0.00001 -0.00052 -0.00237 -0.00230 -0.00211 -0.00217 -0.00209 -0.00190 0.00012 0.00028 -0.00008 0.00008 -0.00010 0.00001 0.00003 0.00004 0.00001 0.00011 -0.00016 -0.00003 0.00007 -0.00020 -0.00006 0.00005 -0.00023 0.00000 -0.00016 -0.00012 -0.00028 -0.00005 -0.00004 0.00006 0.00007 -0.00005 -0.00005 -0.00004 -0.00006 -0.00007 -0.00005 -0.00005 -0.00012 -0.00025 0.00022 -0.00006 0.00001 0.00008 -0.00006 0.00007 0.00003 0.00004 0.00003 -0.00003 0.00007 0.00000 0.00003 0.00001 0.00006 0.00010 0.00000 0.00002 0.00002 0.00002 0.00001 0.00006 0.00003 -0.00005 -0.00006 0.00011 -0.00001 0.00011 -0.00004 -0.00006 0.00003 0.00025 -0.00034 0.00004 -0.00006 0.00006 -0.00003 -0.00007 -0.00005 0.00009 0.00009 -0.00003 0.00009 -0.00003 -0.00006 0.00008 -0.00005 -0.00004 -0.00001 -0.00010 0.00012 -0.00001 0.00002 -0.00001 0.00009 -0.00005 0.00003 -0.00006 -0.00004 0.00002 0.00015 0.00002 -0.00014 -0.00014 -0.00046 -0.00033 0.00032 0.00038 0.00026 0.00016 0.00001 -0.00026 -0.00027 -0.00004 -0.00031 -0.00032 -0.00033 -0.00053 -0.00028 -0.00047 0.00009 0.00001 -0.00012 0.00002 -0.00015 -0.00009 -0.00018 0.00023 0.00029 0.00020 0.00030 0.00035 0.00026 -0.00013 0.00007 -0.00004 0.00016 0.00011 0.00011 0.00002 0.00003 -0.00032 -0.00036 -0.00035 -0.00046 -0.00051 -0.00050 -0.00007 -0.00026 -0.00029 0.00036 -0.00014 -0.00013 -0.00006 -0.00003 0.00012 0.00001 0.00001 -0.00004 -0.00010 0.00011 -0.00005 0.00000 0.00000 -0.00002 0.00008 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00012 -0.00024 0.00013 -0.00003 0.00001 -0.00004 0.00003 0.00012 0.00022 -0.00045 -0.00005 0.00017 -0.00003 -0.00012 -0.00016 -0.00019 0.00019 0.00018 0.00007 0.00004 -0.00006 0.00002 0.00018 -0.00003 -0.00014 0.00003 -0.00028 0.00025 0.00005 -0.00011 0.00006 0.00018 -0.00007 -0.00001 -0.00010 -0.00007 0.00006 0.00010 -0.00004 -0.00009 -0.00010 -0.00026 -0.00055 0.00032 0.00040 0.00027 -0.00036 -0.00236 -0.00256 -0.00238 -0.00221 -0.00240 -0.00223 -0.00021 -0.00025 -0.00035 -0.00039 0.00000 0.00002 -0.00009 0.00006 -0.00014 0.00003 -0.00034 0.00020 0.00036 0.00000 0.00024 0.00040 0.00004 -0.00013 -0.00009 -0.00015 -0.00012 0.00006 0.00008 0.00008 0.00010 -0.00037 -0.00041 -0.00039 -0.00053 -0.00057 -0.00055 3.51085 3.37193 2.87200 2.82151 2.40332 2.39945 2.37540 2.75976 2.61671 1.93712 2.66555 2.49204 2.90081 2.08968 2.08955 2.08787 2.08472 2.82335 2.61628 2.83135 2.05497 2.08172 2.08801 2.08798 1.52961 1.96479 2.12283 2.10928 2.05091 1.97115 2.03734 1.96502 2.28082 1.97420 1.92913 1.86648 1.91124 1.88790 1.89231 1.82212 1.90937 1.91525 1.94424 1.95100 1.91935 2.09634 2.01716 2.16969 2.16089 2.14286 1.97944 1.96903 2.10644 2.20772 1.93783 2.12850 2.21686 1.90065 1.94645 1.94637 1.89604 1.89559 1.87747 0.00055 -3.14034 -0.00051 3.14155 0.02134 -3.12409 3.10679 -1.09381 1.01336 3.13693 -1.94440 2.18859 0.13210 1.17684 -0.97335 -3.02985 -0.00431 3.13888 -3.12620 0.01699 -3.14120 0.00003 -0.00044 3.14040 -1.15885 3.06549 0.91038 1.00120 -1.05765 3.07043 3.06025 1.00141 -1.15370 3.13453 -0.00863 -0.00666 3.13335 0.00040 3.14150 -3.14157 -0.00048 3.13717 -1.05382 1.04558 -0.00362 2.08858 -2.09520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000024 0.008532 0.002212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.792840e-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 1 2 2 3 4 5 6 6 6 7 7 9 9 9 10 10 11 11 13 14 15 15 15 13 14 8 10 12 8 8 9 12 20 11 13 10 16 17 18 19 12 14 15 21 22 23 24 1.8579 1.7845 1.5199 1.4929 1.2719 1.2698 1.257 1.4604 1.3846 1.0251 1.4105 1.3188 1.5351 1.1058 1.1058 1.1049 1.1032 1.4941 1.3844 1.4983 1.0874 1.1016 1.1049 1.1049 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 13 8 9 9 12 11 2 2 4 6 6 6 10 10 16 2 2 2 9 9 18 7 7 12 3 3 6 1 1 7 1 1 11 13 13 13 22 22 23 1 2 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 10 12 20 20 13 4 5 5 10 16 17 16 17 17 9 18 19 18 19 19 12 14 14 6 11 11 7 15 15 11 21 21 22 23 24 23 24 24 87.6394 112.574 121.6223 120.8669 117.5008 112.9407 116.7304 112.5893 130.6798 113.1068 110.5185 106.9669 109.5089 108.1591 108.4231 104.4062 109.4081 109.7466 111.3857 111.7737 109.9666 120.1093 115.5781 124.3127 123.7995 122.7787 113.4217 112.8156 120.7059 126.4785 111.0263 121.9604 127.0133 108.8893 111.5273 111.5197 108.6409 108.6132 107.5675 -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 = -0.0001|-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 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 14 14 13 13 10 10 8 8 8 5 12 12 12 20 20 20 9 9 20 20 13 13 11 11 6 6 6 16 16 16 17 17 17 7 7 14 14 7 7 12 12 1 1 1 7 7 1 1 1 1 2 2 2 2 2 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 14 14 8 8 10 10 10 8 9 9 9 9 9 9 12 12 12 12 11 11 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 7 15 11 21 4 5 9 18 19 2 10 16 17 10 16 17 3 11 3 11 12 14 1 15 2 18 19 2 18 19 2 18 19 3 6 3 6 1 21 1 21 22 23 24 22 23 0.0258 -179.9259 -0.0243 180.0035 1.2372 -178.9654 177.9875 -62.6939 58.0456 179.7534 -111.2706 125.5433 7.705 67.5545 -55.6316 -173.4699 -0.2349 179.8587 -179.0979 0.9956 -179.9772 0.0008 -0.0201 179.9282 -66.3897 175.638 52.1804 57.3527 -60.6196 175.9229 175.326 57.3536 -66.1039 179.603 -0.4895 -0.373 179.5346 0.0195 179.99 -180.0036 -0.0331 179.7674 -60.3559 59.9299 -0.1772 119.6994 -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 0 222.1575999999999 AuxInfo=1/0/N:15,9,10,14,13,11,12,6,7,8,3,4,5,2,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:24SOO1O1O1NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;;;;s2s4s5;s6;s2s9;s7;s3s6s11;s1s7;s1s11;s13;s9;s9;s10;s10;s6;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113067 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 0.74104 1.22736 0.97736 1.00749 1.09605 0.81911 1.80158 1.79537 1.80141 0.20897 0.21036 0.20947 0.75776 0.67282 0.74947 0.53915 0.38818 0.61739 1.13252 0.85902 0.96735 0.90766 1.11802 1.07938 1.18241 0.32917 0.20655 0.38182 1.13243 0.85928 0.96831 0.84081 1.26319 1.05405 1.09520 0.42946 0.24127 0.36181 1.13266 0.85887 0.98966 0.90155 1.14729 1.11154 1.07644 0.35325 0.25168 0.32301 1.13272 0.85880 0.99598 0.90218 1.20610 0.89977 1.20777 0.37237 0.18004 0.37968 1.15912 0.83118 0.82405 0.69440 0.99951 1.03720 1.09204 0.17535 0.22457 0.33156 1.15974 0.83026 0.89002 0.73502 1.00439 0.95987 0.98392 0.09501 0.08438 0.27114 1.15968 0.83068 0.93581 0.40989 0.96987 0.97456 0.97749 0.23188 0.08265 0.23473 1.17422 0.81424 0.73254 0.62973 0.80148 0.95304 0.92394 0.04408 0.20621 0.14802 1.17432 0.81416 0.75498 0.58345 0.95734 0.69692 0.97923 0.13193 -0.00998 0.17929 1.17428 0.81391 0.77235 0.28834 0.91887 0.85925 0.86111 -0.00068 -0.03652 0.13339 1.17446 0.81393 0.79334 0.20802 0.87638 0.85409 0.79643 0.14123 0.07830 0.12021 1.17438 0.81399 0.77601 0.49043 0.86263 0.91085 0.83090 0.11452 0.05337 0.18978 1.17429 0.81407 0.75483 0.67554 0.84788 0.92240 0.89594 0.10093 0.22953 0.24112 1.17412 0.81433 0.72575 0.69073 0.94483 0.88332 0.93642 0.21855 0.14237 0.19419 0.51662 0.24624 0.50820 0.23117 0.51476 0.24338 0.51137 0.21466 0.48779 0.16456 0.50214 0.18407 0.50744 0.22962 0.50959 0.24558 0.50943 0.24418 -3.5908 -0.5282 2.1385 4.2126 -90.5492 -99.2341 -90.9860 14.3844 8.0241 1.8911 3.0406 -5.6444 2.6038 14.3844 8.0241 1.8911 -0.2180 -12.2934 16.8646 5.5640 15.9810 31.5125 30.1443 4.5286 12.3169 12.3414 -5344.2837 -1091.1368 -411.9746 103.9141 28.9821 14.9658 14.3130 -73.4471 -2.1897 -1021.2568 -948.4508 -230.4422 -29.1179 -13.8193 -33.1867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1575999999999 AuxInfo=1/0/N:15,9,10,14,13,11,12,6,7,8,3,4,5,2,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:24SOO1O1O1NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;;;;s2s4s5;s6;s2s9;s7;s3s6s11;s1s7;s1s11;s13;s9;s9;s10;s10;s6;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.389400 0.000000 4.711772 4.876320 0.000000 8.970008 2.378839 6.262456 0.000000 8.811709 2.314782 7.034585 2.296396 0.000000 4.982351 2.913410 2.343960 4.854422 5.028217 0.000000 2.662903 4.882077 3.687202 6.710354 6.322353 2.752527 0.000000 8.424283 1.519947 6.100871 1.269804 1.257036 4.304260 5.993495 0.000000 6.401481 2.392816 2.863975 4.183646 4.706835 1.460419 4.205499 3.794013 0.000000 7.227601 1.492889 3.867812 2.675504 3.616871 2.499794 4.969732 2.506207 1.535094 0.000000 2.621807 5.043455 2.430508 6.740932 6.814390 2.407085 1.410545 6.233855 3.790337 4.703182 0.000000 4.077695 4.176674 1.271854 5.840520 6.236163 1.384639 2.517189 5.457421 2.484059 3.516999 1.494058 0.000000 1.857900 6.092116 4.705788 7.828200 7.313484 4.066188 1.318754 7.099326 5.522222 6.250309 2.275708 3.665411 0.000000 1.784490 6.371474 2.963989 7.918688 8.106767 3.715833 2.364847 7.504736 5.011250 5.921255 1.384433 2.545750 2.522515 0.000000 2.922256 6.737704 6.138494 8.456936 7.571304 5.168293 2.516631 7.601680 6.573449 7.179176 3.725932 5.022859 1.498301 3.991515 0.000000 6.975955 2.594275 3.676232 4.602778 4.797021 2.118385 4.666191 4.043908 1.105751 2.170926 4.427091 3.241550 5.964787 5.681936 6.893627 0.000000 6.591621 3.360171 2.365906 4.784066 5.655592 2.073177 4.726206 4.632201 1.105771 2.153437 3.991359 2.516508 6.003916 5.013902 7.203166 1.793946 0.000000 8.262285 2.132042 4.546905 2.643537 3.930204 3.453144 6.037267 2.772097 2.194110 1.104851 5.699953 4.409616 7.329787 6.878918 8.265638 2.532972 2.491255 0.000000 6.933619 2.135091 3.686562 2.597845 3.899185 2.739308 4.899720 2.739236 2.197707 1.103188 4.528668 3.431162 6.107128 5.621984 7.092989 3.101406 2.553561 1.808351 0.000000 4.813503 2.795664 3.232220 4.903475 4.621825 1.025074 2.269603 4.134448 2.172486 2.919047 2.495029 2.068528 3.560878 3.879455 4.449198 2.540337 3.012220 3.937454 3.199155 0.000000 2.534026 6.951875 2.838536 8.366023 8.802455 4.242240 3.405068 8.084811 5.359523 6.289549 2.216254 2.904405 3.596824 1.087437 5.045811 6.083789 5.136059 7.155445 5.929412 4.618323 0.000000 3.850744 6.119745 6.312771 7.881042 6.767189 4.944468 2.639019 6.926607 6.250662 6.758589 4.022431 5.099846 2.127689 4.610631 1.101583 6.467440 7.015050 7.822722 6.775577 4.078301 5.696143 0.000000 3.181269 7.586040 6.733079 9.427461 8.475295 5.866868 3.238052 8.529655 7.267796 8.014746 4.337366 5.665503 2.163494 4.440701 1.104920 7.488728 7.858572 9.080519 8.004288 5.174266 5.438906 1.792325 0.000000 3.177816 7.268868 6.731124 8.758134 7.904694 5.872250 3.239562 7.971155 7.272491 7.722572 4.337404 5.666212 2.163390 4.438712 1.104907 7.692982 7.892107 8.824002 7.505270 5.177773 5.436454 1.792003 1.782872 0.000000 0.8882493 0.2158526 0.1835477 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5448 LenP2D= 17756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.63D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1133.73518652931 -1132.30206150442 1.433125024887 -1133.33510279297 -1.033041288549 -1131.88244141376 1.452661379210 -1134.21805585185 -2.335614438089 -1134.12958008529 0.088475766558 -1134.23337960661 -0.103799521319 -1134.25053012883 -0.017150522217 -1134.25108767821 -0.000557549385 -1134.25130604297 -0.000218364751 -1134.25132442844 -0.000018385476 -1134.25132576426 -0.000001335817 -1134.25141018775 -0.000084423487 -1134.25140624247 0.000003945279 -1134.25141085810 -0.000004615638 -1134.25141094933 -0.000000091230 -1134.25141096959 -0.000000020259 -1134.25141098147 -0.000000011881 -1134.25141098403 -0.000000002559 -1134.25141098434 -0.000000000306 -1134.25141098434 0.000000000004 -1134.25141098436 -0.000000000025 -1134.25141098 22 1.131549361673e+03 -4.819422612645e+03 1.479000699358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41272869e+00 -2.07815008e-01 8.41335279e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.051863606 0.004507407 -0.032243102 -0.032959941 -0.034217561 0.039169363 0.014391624 0.053341891 -0.025365110 0.037441325 0.037252409 -0.041330375 -0.000173096 -0.038746998 0.007778282 -0.020788275 -0.002736652 -0.005089807 -0.000394863 -0.013431963 0.008097157 0.000435717 0.000569891 -0.001366759 -0.001296556 -0.010932149 0.007878493 0.001659439 0.039971640 -0.005762246 0.037554582 0.023558331 0.005236630 0.005485256 -0.033765559 0.026779559 0.002293198 -0.045108945 0.029820208 0.001168971 0.024280171 -0.014885153 -0.000527191 -0.008970996 0.005523506 0.005360916 0.001482445 0.007052712 0.002659397 0.005696068 -0.003874125 0.006596954 0.003412731 -0.002605935 0.001232404 0.002719092 -0.004003371 -0.005864217 -0.005483888 -0.001492634 0.004071702 0.003371232 0.000186159 0.003731859 -0.000298758 0.002237910 -0.006954817 -0.001263153 0.002256127 -0.003260781 -0.005206687 -0.003997491 0.053341891 0.019722194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.28393961017 -1134.28397437039 -0.000034760224 -1134.28396749269 0.000006877709 -1134.28397508263 -0.000007589942 -1134.28397535640 -0.000000273769 -1134.28397539826 -0.000000041864 -1134.28397542171 -0.000000023445 -1134.28397542334 -0.000000001637 -1134.28397542347 -0.000000000124 -1134.28397542348 -0.000000000013 -1134.28397542349 -0.000000000015 -1134.28397542 11 1.130134297064e+03 -4.755498157924e+03 1.448061212435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.97462 1.01377 1.12815 0.14233 0.19536 0.39446 1.15974 0.83034 0.88447 0.74362 1.04203 0.96204 0.92947 0.14035 0.06904 0.29408 1.15987 0.83058 0.93993 0.46913 0.94848 0.94824 0.95319 0.23078 0.10595 0.20287 1.17425 0.81427 0.72959 0.64301 0.78631 0.93989 0.93312 0.02995 0.17201 0.16870 1.17445 0.81414 0.75608 0.61400 0.94581 0.69026 0.94584 0.13471 0.01511 0.16858 1.17438 0.81402 0.76955 0.32442 0.91232 0.83162 0.84509 -0.03079 -0.08665 0.18064 1.17451 0.81402 0.79094 0.23045 0.86978 0.85928 0.76875 0.13984 0.05867 0.14340 1.17460 0.81401 0.77447 0.52615 0.81793 0.90069 0.78751 0.10212 0.00586 0.22919 1.17441 0.81409 0.75281 0.70455 0.84500 0.92470 0.83117 0.09122 0.23486 0.25476 1.17417 0.81435 0.72509 0.71395 0.95160 0.85672 0.93585 0.22374 0.13204 0.19377 0.51036 0.24212 0.50078 0.23873 0.51025 0.25051 0.50919 0.23292 0.48052 0.16573 0.50017 0.19679 0.50386 0.23580 0.50444 0.24896 0.50440 0.24850 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 24 S O O O O N N N C C C C C C C H H H H H H H H H 0.265637 -0.197304 -0.274670 -0.146224 -0.133271 -0.370233 -0.055166 0.210976 -0.391092 -0.258979 0.265394 0.150354 -0.132530 -0.627570 -0.721284 0.247527 0.260487 0.239231 0.257890 0.353750 0.303044 0.260336 0.246597 0.247100 0.00000 -1.02946901e+00 -4.13846062e-01 3.88754688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6166 -1.0519 0.9881 2.9883 -89.9538 -99.8860 -93.7589 17.5358 3.6941 1.9313 4.5791 -5.3531 0.7740 17.5358 3.6941 1.9313 38.2348 -32.9069 -12.7917 9.1652 19.6521 10.6976 38.4097 3.0205 -3.7533 14.2695 -5599.5855 -1406.1808 -303.1009 265.5625 -52.4048 184.3405 25.8348 -134.6678 14.9354 -1067.4597 -984.1710 -259.3755 -18.1618 -43.3717 26.0413 0 -1134.2839754 5.467E-9 4.087E-5 3.4044643,-3.9798895,0.5754251,13.0374453,2.7464741,1.4359066 C01 [X(C7H9N3O4S1)] -1.029469 -0.4138461 0.3887547 @ 0.000030937 0.000056191 -0.000001570 0.000074836 -0.000117893 -0.000022486 -0.000031970 -0.000080872 0.000021721 -0.000023417 -0.000028050 0.000052794 0.000009243 0.000004384 0.000014501 -0.000010998 0.000008913 0.000016830 -0.000022566 0.000014137 -0.000003763 -0.000055705 0.000079311 -0.000048351 0.000009575 -0.000055827 -0.000000983 -0.000009633 0.000106436 -0.000011812 0.000071459 -0.000028145 0.000032662 -0.000009449 0.000145745 -0.000043252 0.000063516 -0.000018609 0.000022266 -0.000105179 -0.000051054 -0.000016658 -0.000025900 0.000029669 -0.000027392 0.000018775 -0.000001296 0.000022584 -0.000032187 -0.000027200 -0.000015874 0.000018638 -0.000008076 -0.000007428 0.000003583 -0.000007671 -0.000004841 0.000022466 -0.000004125 0.000006183 -0.000002362 0.000004100 0.000001476 0.000000749 -0.000019409 0.000001801 0.000003809 0.000001482 0.000014847 0.000001780 -0.000002140 -0.000003255 222.1575999999999 AuxInfo=1/0/N:15,9,10,14,13,11,12,6,7,8,3,4,5,2,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:24SOO1O1O1NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;;;;s2s4s5;s6;s2s9;s7;s3s6s11;s1s7;s1s11;s13;s9;s9;s10;s10;s6;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000129403 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H9N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1575999999999 0 1 AuxInfo=1/0/N:15,9,10,14,13,11,12,6,7,8,3,4,5,2,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:24SOO1O1O1NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;;;;s2s4s5;s6;s2s9;s7;s3s6s11;s1s7;s1s11;s13;s9;s9;s10;s10;s6;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5426.inp" -scrdir="/scratch/" chk=000129403-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 000129403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000041 0.035966 0.007852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.829749e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.0186900903 176 408 176 60 60 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 24 24 24 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 0 222.1575999999999 AuxInfo=1/0/N:15,9,10,14,13,11,12,6,7,8,3,4,5,2,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:24SOO1O1O1NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;;;;s2s4s5;s6;s2s9;s7;s3s6s11;s1s7;s1s11;s13;s9;s9;s10;s10;s6;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.389401 0.000000 4.711772 4.876320 0.000000 8.970009 2.378839 6.262457 0.000000 8.811709 2.314782 7.034586 2.296395 0.000000 4.982351 2.913410 2.343960 4.854422 5.028218 0.000000 2.662903 4.882078 3.687202 6.710354 6.322353 2.752528 0.000000 8.424284 1.519947 6.100871 1.269803 1.257036 4.304260 5.993496 0.000000 6.401481 2.392816 2.863975 4.183646 4.706835 1.460418 4.205499 3.794013 0.000000 7.227601 1.492888 3.867813 2.675504 3.616871 2.499793 4.969732 2.506206 1.535094 0.000000 2.621807 5.043455 2.430509 6.740933 6.814391 2.407085 1.410545 6.233855 3.790337 4.703182 0.000000 4.077695 4.176674 1.271854 5.840520 6.236163 1.384638 2.517189 5.457421 2.484059 3.516999 1.494059 0.000000 1.857901 6.092115 4.705787 7.828200 7.313484 4.066188 1.318753 7.099326 5.522221 6.250308 2.275708 3.665411 0.000000 1.784490 6.371474 2.963989 7.918689 8.106767 3.715833 2.364846 7.504736 5.011250 5.921255 1.384432 2.545750 2.522514 0.000000 2.922257 6.737704 6.138494 8.456936 7.571304 5.168293 2.516631 7.601680 6.573449 7.179176 3.725932 5.022859 1.498301 3.991515 0.000000 6.975955 2.594275 3.676232 4.602777 4.797021 2.118385 4.666191 4.043908 1.105751 2.170926 4.427091 3.241550 5.964787 5.681935 6.893627 0.000000 6.591622 3.360171 2.365906 4.784066 5.655592 2.073177 4.726206 4.632201 1.105772 2.153437 3.991360 2.516508 6.003916 5.013902 7.203166 1.793946 0.000000 8.262285 2.132042 4.546904 2.643537 3.930204 3.453143 6.037267 2.772098 2.194110 1.104851 5.699953 4.409615 7.329786 6.878917 8.265637 2.532971 2.491254 0.000000 6.933619 2.135091 3.686562 2.597845 3.899186 2.739308 4.899720 2.739236 2.197707 1.103189 4.528668 3.431162 6.107127 5.621984 7.092989 3.101406 2.553561 1.808351 0.000000 4.813503 2.795664 3.232220 4.903475 4.621826 1.025074 2.269603 4.134448 2.172486 2.919047 2.495029 2.068528 3.560877 3.879454 4.449198 2.540337 3.012220 3.937454 3.199155 0.000000 2.534026 6.951875 2.838536 8.366023 8.802455 4.242240 3.405067 8.084810 5.359523 6.289549 2.216253 2.904405 3.596824 1.087437 5.045811 6.083789 5.136059 7.155444 5.929412 4.618323 0.000000 3.850745 6.119745 6.312771 7.881043 6.767189 4.944469 2.639019 6.926607 6.250662 6.758589 4.022431 5.099847 2.127690 4.610632 1.101583 6.467440 7.015050 7.822722 6.775578 4.078301 5.696143 0.000000 3.181269 7.586040 6.733079 9.427462 8.475295 5.866868 3.238052 8.529655 7.267796 8.014746 4.337366 5.665503 2.163495 4.440701 1.104920 7.488728 7.858573 9.080519 8.004288 5.174266 5.438906 1.792325 0.000000 3.177816 7.268868 6.731124 8.758134 7.904693 5.872250 3.239561 7.971154 7.272490 7.722571 4.337404 5.666211 2.163390 4.438712 1.104907 7.692981 7.892107 8.824001 7.505270 5.177772 5.436453 1.792003 1.782872 0.000000 C7H9N3O4S 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 0 222.1575999999999 AuxInfo=1/0/N:15,9,10,14,13,11,12,6,7,8,3,4,5,2,1/E:(12,13)/CRV:4.3,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:24SOO1O1O1NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;;;;s2s4s5;s6;s2s9;s7;s3s6s11;s1s7;s1s11;s13;s9;s9;s10;s10;s6;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8882494 0.2158526 0.1835477 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= 6328 NPrTT= 32219 LenC2= 5448 LenP2D= 17756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.63D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1133.77297178273 -1132.11144036537 1.661531417364 -1133.21493181903 -1.103491453664 -1131.79306378934 1.421868029698 -1134.23653499419 -2.443471204855 -1134.13880514133 0.097729852861 -1134.23363122019 -0.094826078858 -1134.27424767305 -0.040616452859 -1134.28296826390 -0.008720590854 -1134.28386953282 -0.000901268922 -1134.28395586538 -0.000086332557 -1134.28396360776 -0.000007742378 -1134.28396488894 -0.000001281184 -1134.28398978791 -0.000024898966 -1134.28398955306 0.000000234845 -1134.28398978722 -0.000000234159 -1134.28398990114 -0.000000113913 -1134.28399001217 -0.000000111037 -1134.28399001538 -0.000000003211 -1134.28399001588 -0.000000000501 -1134.28399001591 -0.000000000023 -1134.28399001592 -0.000000000010 -1134.28399002 22 1.130134193466e+03 -4.755497889796e+03 1.448061016224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093528. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 3.22D+02 8.71D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 3.86D+02 7.26D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 1.78D+00 2.41D-01. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 1.76D-03 8.81D-03. 61 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 4.08D-07 7.74D-05. 16 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 4.01D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 4.61D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.971 0.747 148.811 -9.474 12.371 81.609 306.865 -13.455 326.906 -25.486 59.789 167.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.900S Wed Jul 5 16:07:38 2017 -88.14186 -18.84993 -18.84392 -18.84282 -18.74023 -14.26422 -14.03376 -14.03201 -10.01404 -9.99414 -9.97831 -9.96268 -9.95787 -9.95530 -9.92593 -7.74325 -5.76471 -5.76040 -5.75540 -1.16892 -1.01524 -0.97331 -0.95418 -0.91231 -0.85490 -0.75385 -0.73891 -0.71700 -0.66572 -0.63077 -0.58769 -0.55578 -0.53990 -0.52567 -0.51467 -0.50986 -0.49300 -0.47989 -0.45462 -0.43075 -0.42381 -0.41629 -0.39943 -0.39352 -0.38433 -0.37777 -0.36503 -0.35674 -0.34763 -0.34675 -0.33688 -0.30587 -0.30060 -0.28371 -0.27810 -0.27604 -0.25592 -0.23534 -0.22697 -0.21593 -0.13728 -0.08938 -0.07213 -0.05630 -0.03135 0.02789 0.04024 0.04938 0.08180 0.08540 0.09523 0.09749 0.11532 0.11877 0.12958 0.13166 0.14222 0.14885 0.15889 0.16198 0.17930 0.19156 0.20839 0.22535 0.22730 0.23784 0.24937 0.25174 0.25399 0.27202 0.28542 0.28807 0.30248 0.31208 0.32400 0.32790 0.35157 0.35249 0.36454 0.37146 0.38387 0.39924 0.42252 0.42828 0.44253 0.44773 0.46031 0.46411 0.47537 0.49082 0.50757 0.53092 0.54627 0.55636 0.56203 0.58059 0.58722 0.59397 0.62122 0.63721 0.65100 0.67056 0.67949 0.70973 0.71241 0.72586 0.74732 0.76812 0.78243 0.80126 0.80794 0.83962 0.85279 0.86884 0.87673 0.88736 0.93096 0.95003 0.96932 0.99514 1.01283 1.03786 1.05615 1.07342 1.10107 1.11227 1.11509 1.17900 1.22667 1.24701 1.27285 1.38786 1.44132 1.56055 1.64883 1.68198 1.70668 5.06342 5.08907 5.18426 7.35870 22.31210 22.41999 22.47180 22.55611 22.58752 22.60337 22.65585 31.09209 31.47302 31.51204 41.39264 41.45713 41.50832 41.55198 191.60689 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 24 S O O O O N N N C C C C C C C H H H H H H H H H 0.265657 -0.197293 -0.274636 -0.146210 -0.133267 -0.370168 -0.055136 0.210968 -0.391129 -0.259020 0.265352 0.150289 -0.132594 -0.627526 -0.721294 0.247527 0.260508 0.239241 0.257893 0.353742 0.303046 0.260345 0.246601 0.247103 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 15 S O O O O N N N C C C C C C C 0.265657 -0.197293 -0.274636 -0.146210 -0.133267 -0.016425 -0.055136 0.210968 0.116906 0.238115 0.265352 0.150289 -0.132594 -0.324480 0.032754 0.00000 9.88053764e-01 4.68650266e-01 4.31596948e-01 1.70971362e+02 7.47363288e-01 1.48810705e+02 -9.47352597e+00 1.23708279e+01 8.16094960e+01 -1.7857 -0.0011 0.0012 0.0025 5.1806 9.8212 22.8010 23.2924 44.6578 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 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|A|A|A 22.7884 23.2890 44.6518 64.3128 68.7015 91.7792 108.1657 144.1684 184.1256 197.3979 230.5371 248.3333 285.7970 307.7717 361.9342 441.0932 469.8414 486.8952 503.1205 556.2689 580.0215 609.9761 630.6237 643.8014 716.4493 724.8474 743.7745 754.9310 793.0919 824.3998 847.5037 888.0749 923.9092 984.5326 1015.3023 1036.9744 1056.7742 1091.5607 1122.4133 1152.1561 1164.6012 1194.9951 1212.4229 1265.7331 1297.5142 1342.9184 1363.1004 1397.0987 1446.2207 1456.1537 1456.5040 1461.6895 1479.3754 1519.4545 1527.5135 1545.4230 1607.4010 2993.6190 3003.6776 3018.0784 3067.1964 3075.0154 3098.5592 3116.1546 3252.1880 3508.9691 5.5932 10.3752 12.3623 3.3243 1.3393 5.2730 5.0763 7.1404 3.9070 4.8648 6.5487 3.9672 3.1308 5.5247 3.2249 5.9273 4.9126 5.3314 4.5728 7.2323 4.9994 9.0067 6.3069 13.5528 1.1595 4.2967 3.5055 9.9503 3.6349 1.6126 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