Gaussian 09 GINC-KIMIK2022 CBGUSER 000025377 EM64L-G09RevD.01 29-Apr-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 220.16489999999988 0 1 AuxInfo=1/0/N:11,10,15,9,14,12,13,6,7,5,8,2,3,4,1/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:23SO1O1O1NNN2NCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5;s6s9;s9;s2s5s6;s1s5s7;s1s8;s7s14;s9;s10;s10;s6;s11;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11858.inp" -scrdir="/scratch/" chk=000025377.chk nprocshared=4 mem=7GB #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 000025377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 14 15 13 14 12 8 8 9 12 13 10 12 19 13 15 14 10 11 16 17 18 20 21 22 15 23 1.7174 1.715 1.2245 1.2641 1.2642 1.4663 1.4302 1.3666 1.4343 1.4101 1.0151 1.3164 1.3812 1.3995 1.5256 1.5273 1.096 1.0931 1.0951 1.0954 1.0962 1.0923 1.379 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 13 9 9 12 10 10 12 13 3 3 4 5 5 5 10 10 11 6 6 6 9 9 17 9 9 9 20 20 21 2 2 5 1 1 5 1 1 8 7 7 14 1 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 12 13 13 12 19 19 15 4 14 14 10 11 16 11 16 16 9 17 18 17 18 18 20 21 22 21 22 22 5 6 6 5 7 7 8 15 15 14 23 23 89.2745 109.3136 125.3397 125.3467 111.6899 124.2969 123.4444 108.9578 120.9022 119.552 119.5458 103.8117 111.4798 111.5052 111.6634 108.1366 110.0653 103.6622 110.3109 107.1856 114.557 111.4048 109.3621 110.2824 111.1844 113.0847 107.7064 107.3441 106.9974 127.5774 125.7911 106.6303 115.9221 116.2538 127.8241 120.3399 109.5962 130.0639 115.9177 118.6534 125.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 14 14 13 13 12 12 12 13 13 13 9 9 13 13 9 9 12 12 12 12 12 19 19 19 10 10 19 19 15 15 13 13 3 3 4 4 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 1 1 8 8 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 13 13 14 14 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 12 12 12 12 13 13 15 15 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 5 7 8 15 10 11 16 10 11 16 2 6 2 6 1 7 1 7 9 17 18 9 17 18 2 5 2 5 1 5 14 23 1 15 1 15 6 17 18 6 17 18 6 17 18 20 21 22 20 21 22 20 21 22 7 23 7 23 -179.9991 -0.0471 -179.9949 0.0577 -18.9513 101.3971 -135.1446 161.0552 -78.5964 44.8619 -171.9033 8.4748 8.0902 -171.5317 -0.0605 179.994 179.947 0.0016 -18.0047 -141.0994 99.9201 170.4062 47.3114 -71.669 -173.0385 6.5921 -1.3652 178.2654 0.0206 179.9659 0.0273 -179.9993 -179.9219 0.0133 0.0248 179.96 21.785 142.0377 -93.1685 -98.439 21.8136 146.6074 140.3244 -99.423 25.3709 -176.3944 -56.99 63.4072 -60.7776 58.6268 179.024 59.3328 178.7373 -60.8656 -0.0613 179.9674 179.9981 0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 138 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= 6105 NPrTT= 31214 LenC2= 5491 LenP2D= 18365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.75D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00780 0.01193 0.01340 0.01424 0.01698 0.01871 0.01921 0.02004 0.02176 0.02242 0.02357 0.03365 0.04173 0.04813 0.05398 0.05538 0.05706 0.06186 0.06494 0.08167 0.08960 0.10084 0.11745 0.13600 0.15184 0.15730 0.15988 0.16055 0.16109 0.18787 0.19805 0.22943 0.24037 0.24714 0.25000 0.25037 0.25245 0.26775 0.27950 0.28924 0.29653 0.31182 0.34078 0.34133 0.34222 0.34399 0.34445 0.34545 0.35477 0.35720 0.38944 0.40415 0.42656 0.44374 0.45165 0.46790 0.48686 0.52246 0.56167 0.75852 0.78177 0.92669 RFO step: Lambda=-1.48434402D-06. 1 2 3 0.00203204 0.00000267 0.00000000 0.00000265 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.54210 3.42613 2.35165 2.45236 2.45932 2.82882 2.76826 2.59093 2.77451 2.62802 1.92364 2.52467 2.60762 2.70196 2.94854 2.91654 2.08892 2.08436 2.09291 2.08757 2.08676 2.08438 2.63153 2.06061 1.48543 1.93643 2.15341 2.19306 2.00227 2.17432 2.09047 1.95120 2.17600 2.05507 2.05212 1.77879 1.95069 1.90494 1.96418 1.93117 1.92875 1.78215 1.95147 1.94881 1.93290 1.94675 1.90040 1.91650 1.92678 1.94767 1.89565 1.88367 1.89228 2.22895 2.23356 1.82061 2.07627 2.00327 2.20331 2.10721 1.95406 2.22191 2.03081 2.09493 2.15744 -3.11192 0.00358 -3.14019 -0.00295 -0.37027 1.73119 -2.41317 2.79582 -1.38591 0.75292 -2.95935 0.17074 0.15707 -2.99602 -0.03554 3.13542 3.13420 0.02198 -0.35122 -2.41823 1.73081 2.98368 0.91667 -1.21748 -3.02585 0.12728 -0.06750 3.08563 -0.00322 3.11007 0.00080 -3.14030 3.13506 -0.00145 -0.00645 3.14022 0.40802 2.48818 -1.67545 -1.68398 0.39618 2.51573 2.43189 -1.77114 0.34841 3.09887 -1.09471 1.01093 -1.19495 0.89466 3.00030 0.97370 3.06331 -1.11423 0.00203 -3.14008 3.13891 -0.00320 0.00017 -0.00036 0.00015 0.00009 0.00002 -0.00012 -0.00006 0.00021 0.00015 0.00003 0.00000 -0.00012 0.00008 0.00030 0.00004 0.00001 0.00005 0.00003 0.00004 0.00002 0.00002 0.00003 0.00009 -0.00001 -0.00003 0.00011 -0.00002 -0.00009 -0.00001 0.00000 0.00000 0.00002 0.00017 -0.00006 -0.00010 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00003 -0.00001 0.00003 0.00010 0.00016 -0.00026 -0.00013 0.00003 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00016 -0.00177 -0.00001 -0.00010 -0.00027 -0.00065 -0.00018 0.00062 0.00039 0.00016 -0.00003 -0.00056 0.00024 0.00041 -0.00019 0.00014 0.00012 0.00005 0.00023 0.00015 0.00020 0.00008 0.00031 -0.00005 0.00030 0.00033 0.00036 -0.00068 -0.00040 -0.00005 0.00026 0.00035 -0.00027 0.00011 0.00016 0.00005 0.00030 -0.00004 0.00001 0.00003 -0.00032 -0.00002 -0.00004 0.00013 0.00022 0.00015 -0.00040 0.00023 -0.00006 0.00022 -0.00016 -0.00012 -0.00014 0.00004 -0.00001 -0.00002 -0.00018 -0.00043 0.00059 0.00027 0.00032 -0.00058 -0.00054 -0.00020 0.00073 0.00067 -0.00008 -0.00006 0.00021 0.00057 0.00076 0.00053 0.00018 0.00037 0.00014 -0.00023 -0.00119 0.00019 -0.00077 -0.00130 -0.00044 -0.00177 -0.00090 -0.00096 -0.00119 -0.00073 0.00021 -0.00002 0.00044 0.00039 0.00136 -0.00075 0.00022 -0.00007 -0.00090 0.00025 -0.00005 0.00080 0.00048 -0.00041 -0.00073 0.00020 0.00024 -0.00002 -0.00020 -0.00015 -0.00041 0.00019 0.00024 -0.00002 0.00178 0.00169 0.00163 0.00204 0.00195 0.00189 0.00184 0.00176 0.00170 -0.00031 0.00000 -0.00002 0.00029 0.00136 -0.00075 0.00019 0.00017 0.00011 -0.00022 -0.00007 0.00008 0.00027 0.00000 0.00003 -0.00029 0.00007 0.00067 0.00021 -0.00006 0.00013 0.00007 -0.00002 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00054 0.00037 -0.00023 -0.00015 0.00015 -0.00018 -0.00021 0.00009 0.00093 -0.00033 -0.00060 0.00005 0.00004 0.00027 0.00011 -0.00005 -0.00036 -0.00011 0.00010 -0.00016 0.00024 -0.00014 0.00006 -0.00019 0.00006 -0.00044 0.00013 0.00021 0.00025 0.00006 0.00012 -0.00017 -0.00027 0.00004 0.00027 0.00038 0.00089 -0.00127 -0.00048 0.00018 0.00030 -0.00102 0.00076 0.00000 -0.00060 0.00075 0.00092 0.00068 0.00126 0.00143 0.00118 -0.00124 -0.00074 -0.00176 -0.00126 -0.00121 -0.00321 -0.00064 -0.00264 0.00007 -0.00019 -0.00023 0.00152 0.00126 0.00122 0.00094 0.00044 -0.00043 -0.00094 -0.00072 0.00121 0.00023 0.00020 -0.00070 0.00000 0.00006 0.00075 -0.00055 -0.00039 -0.00023 -0.00068 -0.00051 -0.00036 -0.00024 -0.00008 0.00008 0.00085 0.00092 0.00099 0.00100 0.00107 0.00114 0.00073 0.00081 0.00088 0.00038 0.00041 -0.00027 -0.00024 0.00153 -0.00251 0.00018 0.00007 -0.00016 -0.00087 -0.00024 0.00070 0.00066 0.00016 0.00000 -0.00085 0.00031 0.00108 0.00002 0.00007 0.00025 0.00012 0.00022 0.00013 0.00017 0.00012 0.00035 -0.00009 -0.00024 0.00070 0.00014 -0.00083 -0.00026 -0.00024 0.00005 0.00044 0.00066 -0.00022 -0.00044 0.00009 0.00034 0.00023 0.00012 -0.00002 -0.00068 -0.00013 0.00006 -0.00003 0.00046 0.00001 -0.00034 0.00004 0.00000 -0.00022 -0.00003 0.00009 0.00012 0.00009 0.00010 -0.00020 -0.00045 -0.00039 0.00087 0.00065 0.00120 -0.00185 -0.00102 -0.00002 0.00104 -0.00035 0.00068 -0.00005 -0.00039 0.00132 0.00168 0.00121 0.00144 0.00180 0.00132 -0.00147 -0.00192 -0.00157 -0.00203 -0.00251 -0.00365 -0.00240 -0.00354 -0.00089 -0.00138 -0.00096 0.00173 0.00124 0.00166 0.00134 0.00179 -0.00118 -0.00072 -0.00078 0.00031 0.00048 0.00015 0.00010 0.00048 -0.00036 0.00003 -0.00036 -0.00014 -0.00025 -0.00087 -0.00066 -0.00077 -0.00005 0.00016 0.00006 0.00262 0.00262 0.00262 0.00303 0.00303 0.00303 0.00257 0.00257 0.00257 0.00006 0.00041 -0.00029 0.00005 3.54363 3.42362 2.35184 2.45243 2.45916 2.82795 2.76802 2.59163 2.77516 2.62818 1.92363 2.52382 2.60793 2.70304 2.94856 2.91662 2.08917 2.08449 2.09313 2.08770 2.08693 2.08450 2.63188 2.06052 1.48520 1.93713 2.15355 2.19222 2.00202 2.17409 2.09051 1.95164 2.17666 2.05485 2.05168 1.77889 1.95103 1.90518 1.96430 1.93115 1.92807 1.78202 1.95153 1.94878 1.93336 1.94677 1.90006 1.91654 1.92678 1.94745 1.89562 1.88376 1.89239 2.22904 2.23366 1.82041 2.07582 2.00288 2.20418 2.10786 1.95526 2.22005 2.02979 2.09491 2.15848 -3.11227 0.00426 -3.14024 -0.00334 -0.36895 1.73287 -2.41197 2.79726 -1.38410 0.75424 -2.96082 0.16882 0.15550 -2.99805 -0.03806 3.13177 3.13180 0.01844 -0.35210 -2.41961 1.72985 2.98541 0.91790 -1.21583 -3.02452 0.12907 -0.06868 3.08491 -0.00401 3.11038 0.00127 -3.14015 3.13515 -0.00097 -0.00681 3.14025 0.40767 2.48804 -1.67570 -1.68485 0.39552 2.51497 2.43184 -1.77097 0.34847 3.10149 -1.09209 1.01356 -1.19192 0.89769 3.00333 0.97628 3.06588 -1.11166 0.00209 -3.13968 3.13862 -0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000071 0.009545 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.271572e-06 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 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 14 15 13 14 12 8 8 9 12 13 10 12 19 13 15 14 10 11 16 17 18 20 21 22 15 23 1.8744 1.813 1.2444 1.2977 1.3014 1.4969 1.4649 1.3711 1.4682 1.3907 1.0179 1.336 1.3799 1.4298 1.5603 1.5434 1.1054 1.103 1.1075 1.1047 1.1043 1.103 1.3925 1.0904 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-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 A40 A41 13 9 9 12 10 10 12 13 3 3 4 5 5 5 10 10 11 6 6 6 9 9 17 9 9 9 20 20 21 2 2 5 1 1 5 1 1 8 7 7 14 1 5 5 5 6 6 6 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 14 14 13 13 12 12 12 13 13 13 9 9 13 13 9 9 12 12 12 12 12 19 19 19 10 10 19 19 15 15 13 13 3 3 4 4 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 1 1 8 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 13 13 14 14 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 12 12 12 12 13 13 15 15 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 5 7 8 15 10 11 16 10 11 16 2 6 2 6 1 7 1 7 9 17 18 9 17 18 2 5 2 5 1 5 14 23 1 15 1 15 6 17 18 6 17 18 6 17 18 20 21 22 20 21 22 20 21 22 7 23 7 -178.2998 0.2053 -179.9194 -0.169 -21.2151 99.1899 -138.2646 160.1886 -79.4065 43.139 -169.5582 9.783 8.9994 -171.6595 -2.0366 179.6463 179.5767 1.2596 -20.1232 -138.5542 99.168 170.952 52.5211 -69.7567 -173.3686 7.2926 -3.8676 176.7936 -0.1846 178.1937 0.0457 -179.9258 179.6256 -0.0833 -0.3697 179.9215 23.3779 142.5624 -95.9963 -96.485 22.6995 144.1408 139.3369 -101.4787 19.9627 177.5521 -62.7222 57.9223 -68.4655 51.2602 171.9047 55.7891 175.5148 -63.8407 0.116 -179.9136 179.8462 -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 = 0.0|-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 0 220.16489999999988 AuxInfo=1/0/N:11,10,15,9,14,12,13,6,7,5,8,2,3,4,1/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:23SO1O1O1NNN2NCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5;s6s9;s9;s2s5s6;s1s5s7;s1s8;s7s14;s9;s10;s10;s6;s11;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665570 0.000000 3.873442 7.215176 0.000000 2.914161 7.323271 2.199509 0.000000 2.620859 2.383499 6.021997 5.511438 0.000000 4.837085 2.346745 8.271033 7.748037 2.277765 0.000000 2.585051 2.950880 4.267070 4.622278 2.409783 4.340964 0.000000 2.706431 6.563256 1.264129 1.264230 5.062985 7.334518 3.696831 0.000000 2.985886 3.549870 6.798118 5.820737 1.466290 2.327774 3.759268 5.682191 0.000000 4.430381 3.527991 8.166187 7.280286 2.354919 1.434320 4.727135 7.093715 1.525628 0.000000 3.373505 4.357572 7.080434 5.940571 2.474413 3.230198 4.449846 5.938908 1.527302 2.525968 0.000000 4.002784 1.224502 7.097791 6.841801 1.430249 1.410053 3.003992 6.265006 2.362804 2.353820 3.292840 0.000000 1.717374 2.974722 4.677737 4.389553 1.366598 3.596476 1.316432 3.783795 2.517085 3.664884 3.250548 2.484901 0.000000 1.715024 5.166758 2.302567 2.302581 3.731651 5.994690 2.339790 1.399514 4.517969 5.872469 4.910776 4.880633 2.411657 0.000000 2.535644 4.323869 2.910940 3.621643 3.531098 5.636789 1.381234 2.518890 4.684263 5.844023 5.225643 4.346333 2.195957 1.379036 0.000000 2.734238 4.358432 6.551145 5.356233 2.128293 3.182254 4.063241 5.378142 1.096050 2.137732 2.163941 3.208433 2.781907 4.361880 4.766439 0.000000 5.196157 4.329852 9.010467 7.984993 3.267586 2.083425 5.671695 7.896777 2.215545 1.093121 2.617913 3.210910 4.573417 6.722897 6.769008 2.792865 0.000000 4.753773 4.001051 8.402197 7.500502 2.899106 2.045691 5.088559 7.339477 2.178625 1.095144 3.415662 2.911634 4.071990 6.160420 6.154612 2.311344 1.785508 0.000000 5.838591 2.689706 9.190060 8.745423 3.251913 1.015116 5.136944 8.293754 3.309645 2.174533 4.097009 2.143931 4.527317 6.935733 6.477457 4.131142 2.506045 2.583496 0.000000 4.150181 5.279973 7.889572 6.527640 3.418828 3.777669 5.489031 6.696816 2.166177 2.783069 1.095364 4.154509 4.243942 5.777440 6.218636 2.499769 2.503268 3.561014 4.538125 0.000000 4.066610 4.045591 7.571316 6.652233 2.727690 3.061342 4.609896 6.516097 2.178170 2.780196 1.096227 3.137600 3.593704 5.414121 5.512914 3.081637 2.736509 3.831192 3.783474 1.769728 0.000000 2.816689 4.818139 6.305123 5.087801 2.802961 4.119584 4.255252 5.160239 2.198668 3.494794 1.092342 3.873934 3.110296 4.275193 4.772898 2.549293 3.693390 4.293954 5.035313 1.762503 1.759268 0.000000 3.592114 4.862404 2.823826 4.150460 4.479370 6.461185 2.124401 2.913408 5.713240 6.801620 6.249905 5.109034 3.199458 2.191757 1.082372 5.825612 7.744005 7.093461 7.230893 7.264271 6.456685 5.790294 0.000000 1.3571744 0.3123665 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168 169 170 171 172 173 174 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 -88.15938 -18.79305 -18.79133 -18.75728 -14.22069 -14.08708 -14.04813 -14.03242 -10.05362 -10.03157 -9.99341 -9.99297 -9.97520 -9.97282 -9.91989 -7.76597 -5.78756 -5.78230 -5.77663 -1.13961 -1.01065 -0.96703 -0.96396 -0.93136 -0.87247 -0.81720 -0.75996 -0.74950 -0.68640 -0.66392 -0.63776 -0.60497 -0.54166 -0.53576 -0.51356 -0.49466 -0.49256 -0.48162 -0.47091 -0.45506 -0.43996 -0.43447 -0.43112 -0.41386 -0.39239 -0.38621 -0.37543 -0.37059 -0.35956 -0.35243 -0.30677 -0.28969 -0.27389 -0.26331 -0.25572 -0.24184 -0.23645 -0.22659 -0.22565 -0.13482 -0.06132 -0.02657 -0.01617 0.00724 0.02602 0.03373 0.06331 0.07348 0.08830 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4.851373 2.708758 4.145453 4.521018 6.451203 2.144574 2.871903 5.786092 6.855181 6.353833 5.124970 3.261386 2.193028 1.090426 5.847594 7.792506 7.167533 7.186822 7.335115 6.647172 5.831613 0.000000 1.2880174 0.2981402 0.2514918 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= 167 168 168 168 168 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 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= 6105 NPrTT= 31214 LenC2= 5449 LenP2D= 18169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1112.75575829169 -1112.75395460564 0.001803686057 -1110.28608567963 2.467868926001 -1112.72716685092 -2.441081171290 -1112.74966502960 -0.022498178674 -1113.16512795157 -0.415462921976 -1113.19735573247 -0.032227780899 -1113.21434777802 -0.016992045549 -1113.21800149478 -0.003653716761 -1113.21856748876 -0.000565993975 -1113.21862450508 -0.000057016326 -1113.21864372691 -0.000019221828 -1113.21864818183 -0.000004454920 -1113.21865081802 -0.000002636194 -1113.21860455620 0.000046261821 -1113.21860248983 0.000002066370 -1113.21860494662 -0.000002456785 -1113.21860478178 0.000000164841 -1113.21860502305 -0.000000241273 -1113.21860505029 -0.000000027238 -1113.21860505197 -0.000000001687 -1113.21860505200 -0.000000000023 -1113.21860505200 -0.000000000005 -1113.21860505201 -0.000000000004 -1113.21860505 24 1.110367173868e+03 -4.871782332693e+03 1.521232893720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11840406e+00 1.62560410e+00 -3.81724520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005923241 0.080398723 -0.008436089 0.003988257 -0.033407580 0.008487524 0.022962695 -0.039303742 0.004232591 -0.005761290 0.048930259 -0.004956739 -0.014242697 -0.008746760 -0.005050521 0.016886053 -0.015591924 0.014744892 0.010632226 -0.026294422 0.002752774 0.008078729 -0.007510131 0.000580969 0.004996877 0.020307237 0.004083739 -0.016716811 0.001243835 -0.015352736 -0.000144108 0.004532038 0.006946793 -0.026449051 0.005049870 -0.005726774 -0.034818641 -0.003378949 0.001610478 0.007567673 -0.019828814 0.001625886 0.000795991 -0.021951464 0.002116264 0.007069975 0.001886263 -0.003206032 0.001152461 0.009614628 0.002290538 0.000523389 0.010060965 -0.009924290 0.002022413 -0.005332507 0.001048383 -0.002024251 0.005616530 -0.001488457 -0.004242308 -0.003933065 0.002481958 0.007198184 0.000704466 0.000858422 0.004600991 -0.003065457 0.000280428 0.080398723 0.016516192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.24528221809 -1113.24529685406 -0.000014635977 -1113.24529595263 0.000000901437 -1113.24529721485 -0.000001262218 -1113.24529726477 -0.000000049929 -1113.24529728124 -0.000000016467 -1113.24529729305 -0.000000011809 -1113.24529729385 -0.000000000795 -1113.24529729390 -0.000000000059 -1113.24529729390 0.000000000001 -1113.24529729390 -0.000000000001 -1113.24529729 11 1.109163946434e+03 -4.818372408765e+03 1.495480550976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 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 -88.155942 -18.794122 -18.794031 -18.767096 -14.212645 -14.090606 -14.060537 -14.034623 -10.061793 -10.038561 -10.000511 -9.995295 -9.985224 -9.976669 -9.926510 -7.756619 -5.778586 -5.774709 -5.767325 -1.102929 -1.003019 -0.946795 -0.945081 -0.917974 -0.867001 -0.787919 -0.753151 -0.726559 -0.676741 -0.666018 -0.630966 -0.600008 -0.539031 -0.521807 -0.508804 -0.490172 -0.477861 -0.468631 -0.464232 -0.453132 -0.432285 -0.431075 -0.424530 -0.403709 -0.393426 -0.383624 -0.376565 -0.369415 -0.358632 -0.354370 -0.302772 -0.280581 -0.271428 -0.259819 -0.252990 -0.249313 -0.240065 -0.228156 -0.223693 -0.138120 -0.070961 -0.059266 -0.024063 -0.008880 0.002704 0.020618 0.051522 0.067105 0.074096 0.078947 0.084547 0.092725 0.106653 0.117244 0.121728 0.127581 0.137469 0.147369 0.170717 0.185070 0.188702 0.199083 0.215865 0.229154 0.234794 0.241324 0.252560 0.261083 0.269250 0.274204 0.287198 0.293511 0.305636 0.317299 0.335042 0.338819 0.342866 0.349708 0.359923 0.368828 0.372288 0.388331 0.402284 0.413197 0.438692 0.442421 0.490917 0.497714 0.506895 0.515385 0.520256 0.538064 0.555941 0.567841 0.579101 0.594805 0.595782 0.605966 0.620831 0.664618 0.683100 0.694760 0.729404 0.736602 0.751642 0.765124 0.771465 0.775572 0.803595 0.816716 0.831262 0.854656 0.873465 0.885588 0.903724 0.915214 0.946895 0.972381 1.008007 1.016904 1.043637 1.051603 1.094247 1.110340 1.146860 1.189385 1.223968 1.264508 1.325263 1.384737 1.409493 1.460715 1.540842 1.651828 1.735843 5.074538 5.090660 5.228765 7.439763 22.318527 22.388278 22.398093 22.454802 22.566194 22.593621 22.599273 31.327749 31.437355 31.458687 31.505421 41.453027 41.521317 41.554620 191.707626 121.095880 29.117193 29.117213 29.117013 22.047246 22.044844 22.045642 22.045579 15.958981 15.956482 15.959618 15.953823 15.958114 15.954952 15.956181 18.393295 17.455244 17.460284 17.472252 2.473391 2.247399 2.801892 2.140800 1.946103 2.007501 2.112162 1.668074 2.161472 1.951557 1.573365 1.797496 1.572314 1.934367 1.792008 1.494605 2.316986 1.151509 1.643032 1.658366 1.800476 1.948280 1.317151 1.971679 1.344265 1.669829 1.672193 1.755172 1.396247 1.728041 1.325943 1.610032 1.797162 2.090026 2.448160 2.271588 2.089641 2.462489 2.474332 1.855031 2.390780 2.236557 2.197823 2.216440 2.765230 2.080094 1.735849 1.285467 1.272270 1.635265 3.204908 1.586954 1.504294 1.322076 1.470477 1.876321 1.757083 1.847641 1.319816 1.777478 1.428964 2.562270 1.380174 1.456929 2.360791 1.481568 1.621263 1.769410 1.894960 1.675161 1.502459 1.531064 2.655863 2.271806 1.721952 1.940878 1.486790 1.534689 1.711790 2.461730 2.384559 2.024753 2.649807 1.894078 2.262743 2.145200 3.054198 3.015852 3.054764 2.388466 2.375327 2.468083 2.329064 2.297819 2.480465 2.441520 2.214453 2.410838 2.201922 2.250837 2.420766 2.549277 2.290253 2.448336 2.395289 2.687476 2.496409 2.498330 2.546649 2.763994 2.690202 2.701753 2.698935 2.734862 2.718637 2.903073 2.913615 3.002556 2.872363 2.804583 2.888630 2.751619 2.758809 2.674883 2.709620 2.738655 2.837053 2.776411 3.151192 3.834869 3.656785 3.818245 4.008997 4.901076 5.134083 5.360702 13.834050 13.876542 13.866794 29.814265 57.399415 57.396944 57.401471 57.414679 57.392450 57.389577 57.388933 80.066925 80.073532 80.073105 80.070194 105.851955 105.845392 105.839261 495.332525 1.109163946434D+03 PT1332.800S 2017-04-29T10:40:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N N N N C C C C C C C H H H H H H H H 0.411271 -0.179606 -0.208549 -0.219898 -0.160990 -0.396484 0.034987 0.098612 -0.069239 -0.436432 -0.689046 0.228760 -0.160050 -0.117201 -0.263106 0.265254 0.243942 0.248017 0.342024 0.231608 0.240255 0.251259 0.304613 0.00000 -14.09061 -14.06054 -14.03462 -10.06179 -10.03856 -10.00051 -9.99530 -9.98522 -9.97667 -9.92651 -7.75662 -5.77859 -5.77471 -5.76733 -1.10293 -1.00302 -0.94680 -0.94508 -0.91797 -0.86700 -0.78792 -0.75315 -0.72656 -0.67674 -0.66602 -0.63097 -0.60001 -0.53903 -0.52181 -0.50880 -0.49017 -0.47786 -0.46863 -0.46423 -0.45313 -0.43228 -0.43108 -0.42453 -0.40371 -0.39343 -0.38362 -0.37656 -0.36942 -0.35863 -0.35437 -0.30277 -0.28058 -0.27143 -0.25982 -0.25299 -0.24931 -0.24006 -0.22816 -0.22369 -0.13812 -0.07096 -0.05927 -0.02406 -0.00888 0.00270 0.02062 0.05152 0.06710 0.07410 0.07895 0.08455 0.09272 0.10665 0.11724 0.12173 0.12758 0.13747 0.14737 0.17072 0.18507 0.18870 0.19908 0.21586 0.22915 0.23479 0.24132 0.25256 0.26108 0.26925 0.27420 0.28720 0.29351 0.30564 0.31730 0.33504 0.33882 0.34287 0.34971 0.35992 0.36883 0.37229 0.38833 0.40228 0.41320 0.43869 0.44242 0.49092 0.49771 0.50690 0.51539 0.52026 0.53806 0.55594 0.56784 0.57910 0.59481 0.59578 0.60597 0.62083 0.66462 0.68310 0.69476 0.72940 0.73660 0.75164 0.76512 0.77147 0.77557 0.80360 0.81672 0.83126 0.85466 0.87346 0.88559 0.90372 0.91521 0.94689 0.97238 1.00801 1.01690 1.04364 1.05160 1.09425 1.11034 1.14686 1.18938 1.22397 1.26451 1.32526 1.38474 1.40949 1.46072 1.54084 1.65183 1.73584 5.07454 5.09066 5.22877 7.43976 22.31853 22.38828 22.39809 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74112 1.22723 0.97939 1.00550 1.10686 0.83377 1.78958 1.79646 1.80760 0.21168 0.21039 0.20925 0.59114 0.68338 0.81787 0.31405 0.50908 0.86140 1.13255 0.85913 0.98117 0.84651 1.29160 1.03061 1.05277 0.41555 0.21231 0.36419 1.13278 0.85882 0.99171 0.93482 1.14010 1.07436 1.06629 0.33863 0.30184 0.37907 1.13278 0.85882 0.99131 0.93515 1.34501 0.88010 1.05398 0.44903 0.19946 0.38157 1.15917 0.83105 0.82180 0.70940 0.95659 0.96529 1.16621 0.07511 0.06976 0.41161 1.15910 0.83126 0.81964 0.70949 0.97954 0.96672 1.17916 0.19661 0.12225 0.43378 1.15975 0.83031 0.88836 0.75256 0.97326 1.05137 0.90361 0.01074 0.13413 0.28552 1.15962 0.83055 0.89240 0.62674 0.98682 0.95393 0.98301 0.13258 0.04441 0.30225 1.17440 0.81413 0.73751 0.57882 0.87197 0.77918 0.92605 0.04978 0.02876 0.10966 1.17431 0.81424 0.73246 0.65586 0.89261 0.79712 0.94811 0.10453 0.07573 0.20940 1.17423 0.81433 0.72574 0.69166 0.94145 0.90952 0.86586 0.23975 0.18501 0.12418 1.17449 0.81434 0.79213 0.11823 0.82974 0.86529 0.79601 0.16471 0.05194 0.14579 1.17450 0.81418 0.77719 0.44369 0.86052 0.85281 0.81550 -0.00885 0.14431 0.23745 1.17434 0.81414 0.75937 0.47658 0.78402 0.88141 0.92503 -0.03775 0.01129 0.28354 1.17443 0.81414 0.77512 0.45701 0.86605 0.95355 0.76242 0.15412 0.09699 0.18121 0.51428 0.22429 0.51260 0.24497 0.51394 0.23958 0.48696 0.16998 0.50803 0.26272 0.50737 0.25531 0.50789 0.24312 0.50387 0.19452 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 S O O O N N N N C C C C C C C H H H H H H H H 0.304254 -0.186387 -0.218416 -0.227210 -0.165988 -0.397558 0.010386 0.087700 -0.070253 -0.404375 -0.671730 0.247320 -0.111296 -0.071976 -0.235038 0.261428 0.242429 0.246481 0.343051 0.229248 0.237322 0.248991 0.301615 0.00000 -3.50713130e+00 1.63414241e+00 -4.06098372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9142 4.1536 -1.0322 9.8884 -100.6875 -100.6833 -92.0337 -16.8335 5.4266 1.8910 -2.8860 -2.8818 5.7678 -16.8335 5.4266 1.8910 -260.6940 -13.2736 0.1872 -5.6887 -9.5683 -10.9804 -4.2666 -9.4319 -2.3040 -1.1628 -4260.4046 -1000.1530 -204.8420 -27.3577 98.2896 -80.1091 6.5981 20.2375 -5.5826 -876.2177 -680.2945 -197.4889 14.0126 21.3389 6.8297 0 -1113.2452973 4.07E-9 1.695E-4 -2.1456456,-2.1425694,4.288215,-12.5152771,4.0345596,1.405882 C01 [X(C7H8N4O3S1)] -3.5071313 1.6341424 -0.4060984 @ 0.000371830 -0.000095984 0.000008200 0.000006142 -0.000147037 0.000045971 -0.000012079 -0.000122354 0.000020708 -0.000104415 0.000045631 0.000009515 -0.000406219 0.000220599 -0.000011257 -0.000027499 -0.000085825 0.000129518 -0.000110141 0.000190517 0.000039254 0.000442905 0.000010191 -0.000023378 0.000094306 -0.000203251 0.000074835 0.000002609 0.000120893 -0.000038775 0.000004060 0.000039857 0.000011836 0.000131238 0.000054741 -0.000141174 0.000126016 -0.000355959 -0.000012341 -0.000793556 0.000493668 -0.000055089 0.000311337 -0.000233428 0.000020964 0.000029324 0.000055399 -0.000008818 -0.000028315 0.000023829 -0.000007959 -0.000007017 0.000022255 -0.000033468 0.000005856 -0.000007480 -0.000026031 -0.000023125 0.000008761 -0.000001621 -0.000013735 -0.000022287 0.000014911 0.000035052 -0.000004677 -0.000012543 -0.000034576 -0.000008060 -0.000003261 220.16489999999988 AuxInfo=1/0/N:11,10,15,9,14,12,13,6,7,5,8,2,3,4,1/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:23SO1O1O1NNN2NCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5;s6s9;s9;s2s5s6;s1s5s7;s1s8;s7s14;s9;s10;s10;s6;s11;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000025377 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H8N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.16489999999988 0 1 AuxInfo=1/0/N:11,10,15,9,14,12,13,6,7,5,8,2,3,4,1/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:23SO1O1O1NNN2NCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5;s6s9;s9;s2s5s6;s1s5s7;s1s8;s7s14;s9;s10;s10;s6;s11;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13918.inp" -scrdir="/scratch/" chk=000025377-Freq.chk nprocshared=8 mem=31GB #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 000025377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000789 0.000169 0.055132 0.014552 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.070214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.4825431915 174 404 174 59 59 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 0 220.16489999999988 AuxInfo=1/0/N:11,10,15,9,14,12,13,6,7,5,8,2,3,4,1/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:23SO1O1O1NNN2NCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5;s6s9;s9;s2s5s6;s1s5s7;s1s8;s7s14;s9;s10;s10;s6;s11;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890245 0.000000 4.011495 7.209221 0.000000 2.986445 7.481519 2.302066 0.000000 2.807491 2.434060 6.131818 5.721496 0.000000 4.997791 2.369044 8.332032 7.951125 2.255487 0.000000 2.719809 2.972678 4.243574 4.679566 2.414631 4.319076 0.000000 2.825079 6.657124 1.297733 1.301416 5.225698 7.468615 3.725786 0.000000 3.127156 3.640806 6.982455 6.088143 1.496948 2.356123 3.784787 5.899729 0.000000 4.593511 3.607660 8.326978 7.553829 2.374873 1.468206 4.749405 7.303888 1.560298 0.000000 3.525528 4.425528 7.333698 6.277422 2.517201 3.256702 4.489281 6.217698 1.543367 2.581213 0.000000 4.221776 1.244442 7.161883 7.048996 1.464899 1.390689 3.016929 6.409420 2.440261 2.407794 3.358001 0.000000 1.874399 3.032455 4.766140 4.534805 1.371059 3.581704 1.335999 3.907925 2.525700 3.681470 3.276391 2.523310 0.000000 1.813032 5.243274 2.335851 2.336867 3.836203 6.068735 2.355738 1.429813 4.649705 6.001046 5.085730 4.982326 2.494190 0.000000 2.667302 4.333105 2.878265 3.658695 3.573000 5.636090 1.379893 2.529234 4.754146 5.901357 5.326923 4.374849 2.248995 1.392546 0.000000 2.765111 4.443432 6.699046 5.568264 2.132644 3.237673 4.038505 5.542260 1.105407 2.207452 2.190748 3.282394 2.736543 4.427873 4.781529 0.000000 5.324636 4.408498 9.177329 8.259459 3.273629 2.139067 5.684373 8.106262 2.206905 1.102997 2.616860 3.260899 4.572358 6.841841 6.818602 2.835137 0.000000 4.901690 4.145061 8.562939 7.753556 2.949954 2.140680 5.141905 7.541293 2.220382 1.107520 3.466937 3.018969 4.112802 6.288227 6.229071 2.383750 1.798328 0.000000 5.997588 2.664425 9.213949 8.934459 3.224894 1.017944 5.095418 8.404338 3.344786 2.210950 4.134723 2.091944 4.504481 6.990959 6.450263 4.199505 2.595640 2.681510 0.000000 4.200384 5.400166 8.101004 6.796538 3.466253 3.888311 5.509277 6.916698 2.181240 2.895977 1.104696 4.267777 4.241883 5.891922 6.281993 2.501028 2.588976 3.637096 4.681363 0.000000 4.314663 4.122622 7.895419 7.062206 2.802135 3.036776 4.729631 6.872428 2.188450 2.768300 1.104268 3.198146 3.694193 5.675355 5.699758 3.105072 2.643912 3.825757 3.757205 1.794005 0.000000 2.928513 4.787688 6.548165 5.434777 2.782471 4.092030 4.212140 5.428006 2.202627 3.541801 1.103005 3.861352 3.066740 4.414955 4.814023 2.578201 3.704900 4.352130 5.015496 1.785236 1.790457 0.000000 3.722518 4.851374 2.708759 4.145454 4.521018 6.451203 2.144574 2.871903 5.786092 6.855182 6.353832 5.124970 3.261386 2.193028 1.090426 5.847594 7.792506 7.167534 7.186822 7.335116 6.647172 5.831613 0.000000 C7H8N4O3S 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 0 220.16489999999988 AuxInfo=1/0/N:11,10,15,9,14,12,13,6,7,5,8,2,3,4,1/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:23SO1O1O1NNN2NCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s3s4;s5;s6s9;s9;s2s5s6;s1s5s7;s1s8;s7s14;s9;s10;s10;s6;s11;s11;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2880172 0.2981402 0.2514918 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= 6105 NPrTT= 31214 LenC2= 5449 LenP2D= 18169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -1112.78180839301 -1111.76698447953 1.014823913479 -1112.40990831689 -0.642923837358 -1112.21318381298 0.196724503906 -1113.21987052034 -1.006686707356 -1113.20147067239 0.018399847954 -1113.23722946487 -0.035758792486 -1113.24512976766 -0.007900302791 -1113.24515460938 -0.000024841718 -1113.24528090100 -0.000126291615 -1113.24529044958 -0.000009548587 -1113.24529841978 -0.000007970199 -1113.24529720188 0.000001217899 -1113.24529859776 -0.000001395876 -1113.24529855714 0.000000040619 -1113.24529878656 -0.000000229424 -1113.24529881893 -0.000000032363 -1113.24529882074 -0.000000001810 -1113.24529882080 -0.000000000062 -1113.24529882081 -0.000000000008 -1113.24529882 20 1.109163936306e+03 -4.818372237638e+03 1.495480459320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699669. IVT= 112144 IEndB= 112144 NGot= 4160749568 MDV= 4044729500 LenX= 4044729500 LenY= 4044698783 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= 15225 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594568. 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= 15225 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= 9.42D-15 1.39D-09 XBig12= 9.91D+02 2.81D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 6.63D+02 7.72D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 2.17D+00 1.62D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 3.23D-03 7.62D-03. 57 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 7.95D-07 8.03D-05. 15 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 9.25D-11 1.38D-06. 2 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 2.34D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.518 -0.302 139.457 -2.455 7.211 66.375 506.259 30.322 388.143 -2.666 37.676 104.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT755.500S 2017-04-29T10:42:24.000+02:00 -88.15594 -18.79412 -18.79403 -18.76710 -14.21264 -14.09060 -14.06054 -14.03462 -10.06179 -10.03856 -10.00051 -9.99530 -9.98523 -9.97667 -9.92651 -7.75662 -5.77859 -5.77471 -5.76732 -1.10293 -1.00302 -0.94679 -0.94508 -0.91797 -0.86700 -0.78792 -0.75315 -0.72656 -0.67674 -0.66602 -0.63097 -0.60001 -0.53903 -0.52181 -0.50880 -0.49017 -0.47786 -0.46863 -0.46423 -0.45313 -0.43228 -0.43108 -0.42453 -0.40371 -0.39343 -0.38362 -0.37656 -0.36942 -0.35863 -0.35437 -0.30277 -0.28058 -0.27143 -0.25982 -0.25299 -0.24931 -0.24007 -0.22816 -0.22369 -0.13812 -0.07096 -0.05927 -0.02406 -0.00888 0.00270 0.02062 0.05152 0.06710 0.07410 0.07895 0.08455 0.09272 0.10665 0.11724 0.12173 0.12758 0.13747 0.14737 0.17072 0.18507 0.18870 0.19908 0.21586 0.22915 0.23479 0.24132 0.25256 0.26108 0.26925 0.27421 0.28719 0.29351 0.30563 0.31729 0.33504 0.33882 0.34287 0.34970 0.35992 0.36883 0.37229 0.38833 0.40228 0.41320 0.43869 0.44242 0.49092 0.49771 0.50689 0.51538 0.52025 0.53806 0.55594 0.56784 0.57910 0.59480 0.59578 0.60597 0.62083 0.66462 0.68310 0.69476 0.72940 0.73660 0.75164 0.76513 0.77146 0.77557 0.80360 0.81671 0.83126 0.85465 0.87347 0.88558 0.90373 0.91521 0.94690 0.97238 1.00801 1.01690 1.04363 1.05160 1.09425 1.11034 1.14686 1.18938 1.22397 1.26451 1.32526 1.38473 1.40949 1.46072 1.54084 1.65183 1.73584 5.07454 5.09066 5.22876 7.43976 22.31853 22.38828 22.39809 22.45480 22.56619 22.59362 22.59927 31.32775 31.43735 31.45869 31.50542 41.45303 41.52132 41.55462 191.70763 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 S O O O N N N N C C C C C C C H H H H H H H H 0.304249 -0.186390 -0.218413 -0.227205 -0.165980 -0.397568 0.010401 0.087697 -0.070228 -0.404405 -0.671729 0.247335 -0.111311 -0.071988 -0.235038 0.261424 0.242435 0.246489 0.343054 0.229247 0.237320 0.248990 0.301614 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 N N N N C C C C C C C 0.304249 -0.186390 -0.218413 -0.227205 -0.165980 -0.054514 0.010401 0.087697 0.191196 0.084519 0.043828 0.247335 -0.111311 -0.071988 0.066575 0.00000 3.52443460e+00 -1.58734522e+00 -4.40796795e-01 2.35517761e+02 -3.02042966e-01 1.39456894e+02 -2.45548924e+00 7.21053873e+00 6.63747944e+01 -3.2742 -0.0018 0.0011 0.0019 4.3376 9.4666 27.1545 59.1832 86.7139 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 27.0667 59.1644 86.7111 96.9842 97.8029 151.9302 170.8290 184.8197 231.7004 239.7066 271.9608 310.3804 360.6419 426.3271 437.5955 481.7317 487.1593 500.2131 509.4492 596.1759 602.5334 662.8928 671.6765 693.4105 701.0480 723.0853 730.1166 854.4790 859.5274 889.9304 946.4525 983.1315 1043.9009 1055.1039 1081.5564 1112.0440 1135.9248 1141.1685 1202.5074 1215.8063 1235.4831 1253.7946 1287.1746 1321.7331 1328.7697 1337.2155 1358.3085 1391.6176 1402.5345 1469.1704 1475.0786 1477.6346 1499.1361 1540.7932 1722.7047 2982.6717 2993.5366 3024.6202 3066.5918 3094.2316 3101.8055 3213.2439 3612.8554 8.2170 6.9132 6.1814 6.9040 6.2492 5.5332 4.0340 7.0539 1.9457 1.7832 8.4359 6.9394 3.7480 3.5119 7.9157 2.6356 6.7534 2.0270 2.7064 10.6460 7.8597 5.1613 11.6064 7.1055 10.5046 5.9064 6.0563 5.2886 3.2977 1.4229 1.4499 2.0108 2.1320 9.8454 2.3345 1.9917 2.1212 3.1388 3.9518 1.5149 3.9032 1.5919 1.9259 2.8152 1.6978 5.1532 2.0730 1.3123 1.4999 1.0570 6.3775 1.0571 1.0905 11.1051 9.8254 1.0660 1.0360 1.0863 1.1004 1.1001 1.1009 1.0961 1.0797 0.0035 0.0143 0.0274 0.0383 0.0352 0.0753 0.0694 0.1420 0.0615 0.0604 0.3676 0.3939 0.2872 0.3761 0.8931 0.3604 0.9443 0.2988 0.4139 2.2294 1.6812 1.3363 3.0851 2.0129 3.0418 1.8195 1.9021 2.2751 1.4354 0.6640 0.7652 1.1451 1.3689 6.4576 1.6089 1.4511 1.6126 2.4083 3.3668 1.3194 3.5103 1.4744 1.8800 2.8976 1.7662 5.4292 2.2535 1.4974 1.7384 1.3442 8.1758 1.3598 1.4440 15.5332 17.1800 5.5874 5.4697 5.8552 6.0969 6.2054 6.2404 6.6678 8.3033 1.8076 0.0372 0.1759 1.6065 3.0849 1.9384 3.3838 1.8081 0.1981 0.9778 3.0275 4.2889 3.2949 15.2484 6.8808 16.4624 6.1264 90.9418 47.7404 2.0006 5.9272 30.9980 11.4837 3.5028 22.6804 4.2719 36.3299 2.8192 33.2764 17.5481 5.7082 8.8241 121.4765 14.9014 107.1217 15.5732 25.9762 85.9558 850.0961 163.3441 26.3220 7.5774 1.8729 30.8571 68.2036 91.7431 142.1575 31.3019 31.2890 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