Gaussian 09 GINC-KIMIK2031 CBGUSER 000088327 EM64L-G09RevD.01 16-Jun-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 198.17749999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,8,5,7,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,13.1/rA:23SOO1N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s3s5;s8;s8;s10;s11;s12s13;s5;s6;s6;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20816.inp" -scrdir="/scratch/" chk=000088327.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 000088327 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 (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 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 6 7 9 23 9 5 7 6 9 15 16 17 8 10 11 12 18 13 19 14 20 14 21 22 1.7998 1.7525 1.3555 0.981 1.222 1.4736 1.2958 1.5177 1.4933 1.0975 1.0953 1.0936 1.4817 1.3949 1.395 1.3949 1.0869 1.3949 1.086 1.3949 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 5 4 4 4 6 6 9 1 1 1 5 5 16 1 1 4 7 7 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 23 7 6 9 15 9 15 15 5 16 17 16 17 17 4 8 8 10 11 11 3 5 5 12 18 18 13 19 19 14 20 20 14 21 21 13 22 22 90.4085 111.9365 110.1525 110.0473 105.9529 108.6279 111.2857 112.2555 108.4379 102.1042 109.3845 111.6673 112.4298 112.3155 108.8183 116.1952 120.9904 122.7969 120.0118 119.9913 119.9968 124.2706 110.6766 125.0527 120.0012 121.1113 118.8869 120.0043 122.0753 117.9092 120.0031 120.0104 119.9865 119.9979 120.0335 119.968 119.9968 120.0041 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 23 23 7 7 7 5 5 4 4 4 9 9 9 15 15 15 4 4 6 6 15 15 1 1 4 4 7 7 11 11 7 7 10 10 8 8 18 18 8 8 19 19 10 10 20 20 11 11 21 21 1 1 1 1 1 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 9 9 5 5 5 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 16 17 4 8 3 5 6 9 15 1 8 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 10 11 10 11 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 26.704 -92.5797 146.9071 -14.8251 163.6954 -0.0081 179.8817 26.2166 146.6291 -97.0445 -4.1581 177.3508 -34.4147 82.699 -154.164 -151.5543 -34.4405 88.6965 86.6977 -156.1886 -33.0516 177.4719 -2.6393 -62.9245 116.9643 61.0171 -119.0941 -148.4174 31.5581 30.0033 -150.0212 179.9858 0.3001 0.0103 -179.6754 -179.9756 1.272 -0.0001 -178.7525 -0.0196 -179.9435 179.6731 -0.2508 -0.0009 -179.7223 178.8029 -0.9185 0.0187 179.9606 179.9426 -0.1155 -0.0084 -179.9504 179.7132 -0.2288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 138 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= 5671 NPrTT= 28761 LenC2= 5130 LenP2D= 17244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.59D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00295 0.00679 0.01628 0.01817 0.02131 0.02151 0.02155 0.02156 0.02156 0.02159 0.02163 0.02167 0.02242 0.02814 0.04340 0.04806 0.05043 0.05425 0.05834 0.07813 0.10408 0.11291 0.14748 0.15239 0.15947 0.16000 0.16008 0.16014 0.16473 0.17325 0.20447 0.22003 0.22011 0.22479 0.23515 0.24694 0.25050 0.25478 0.26048 0.27716 0.29091 0.33908 0.34376 0.34440 0.34577 0.35068 0.35181 0.35272 0.35274 0.35280 0.35440 0.36687 0.42225 0.42517 0.46341 0.46428 0.46584 0.47664 0.50007 0.51772 0.65795 0.94297 RFO step: Lambda=-4.59365939D-07. 1 2 3 0.00199977 0.00000166 0.00000000 0.00000143 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.57316 3.54686 2.63342 1.88232 2.35808 2.81118 2.46413 2.95117 2.90078 2.09127 2.08056 2.07748 2.79130 2.68996 2.68319 2.66099 2.06794 2.66641 2.07151 2.67668 2.07009 2.67188 2.06967 2.07051 1.53567 1.91477 1.98618 1.93916 1.88977 1.87360 1.93114 1.94639 1.88130 1.84920 1.89170 1.89320 1.93552 1.95779 1.93293 2.03514 2.08301 2.16493 2.07897 2.12200 2.08222 2.14825 1.93103 2.20389 2.09781 2.06762 2.11775 2.09967 2.09428 2.08919 2.09865 2.09067 2.09387 2.09696 2.09078 2.09544 2.09107 2.09629 2.09582 0.30373 -1.77450 2.40893 -0.17548 2.98140 0.05952 -3.07891 0.28738 2.41148 -1.84500 -0.03396 3.09155 -0.39128 1.65783 -2.45402 -2.49106 -0.44195 1.72940 1.69825 -2.53582 -0.36448 1.56789 -1.57042 -2.58627 0.55861 -0.45382 2.69107 3.05935 -0.07972 -0.06575 3.07837 -3.14009 0.00165 -0.00097 3.14077 3.13772 -0.01448 -0.00134 3.12964 0.00247 -3.14065 -3.13927 0.00080 0.00214 3.14054 -3.12887 0.00953 -0.00167 3.14079 3.14145 0.00072 -0.00064 3.14009 -3.13903 0.00170 0.00005 -0.00035 0.00004 0.00002 0.00003 -0.00001 0.00016 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00007 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00005 0.00005 0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00005 0.00003 -0.00008 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00128 0.00017 0.00005 0.00004 0.00000 0.00021 0.00024 -0.00031 0.00011 0.00011 0.00011 0.00026 -0.00006 0.00001 0.00017 0.00001 0.00013 0.00004 0.00003 0.00003 0.00011 0.00002 0.00003 0.00009 -0.00016 -0.00024 -0.00011 0.00045 -0.00002 -0.00056 0.00012 0.00014 -0.00001 -0.00014 -0.00001 0.00020 -0.00001 -0.00003 0.00044 -0.00012 -0.00032 0.00012 -0.00015 0.00003 0.00012 0.00023 -0.00034 0.00002 0.00013 -0.00015 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00004 0.00004 0.00000 -0.00041 -0.00057 -0.00044 0.00048 0.00067 -0.00055 -0.00070 0.00002 -0.00044 -0.00006 -0.00040 -0.00060 0.00035 0.00028 0.00038 0.00021 0.00014 0.00024 0.00034 0.00027 0.00037 0.00198 0.00182 0.00180 0.00165 0.00169 0.00154 -0.00049 -0.00052 -0.00029 -0.00031 0.00013 -0.00001 0.00015 0.00001 -0.00004 -0.00006 -0.00006 -0.00008 -0.00013 -0.00014 0.00002 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00009 0.00011 0.00007 0.00009 0.00017 -0.00102 0.00003 0.00002 -0.00001 0.00009 0.00018 -0.00012 0.00018 -0.00005 -0.00008 -0.00007 0.00012 -0.00006 0.00003 -0.00006 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 -0.00006 0.00001 -0.00001 0.00024 0.00023 -0.00013 0.00015 -0.00036 -0.00014 0.00016 0.00035 -0.00018 -0.00025 -0.00016 0.00009 -0.00016 0.00020 0.00026 0.00009 0.00029 -0.00039 -0.00002 0.00005 -0.00002 -0.00018 -0.00029 0.00047 0.00001 0.00000 0.00000 0.00002 0.00006 -0.00008 0.00001 -0.00006 0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00009 0.00032 0.00005 -0.00017 0.00025 -0.00054 -0.00016 -0.00040 -0.00035 -0.00082 0.00038 -0.00005 0.00033 -0.00010 0.00027 0.00058 0.00015 0.00052 0.00048 0.00005 0.00042 0.00037 0.00077 0.00041 0.00081 0.00082 0.00122 -0.00211 -0.00221 -0.00167 -0.00177 -0.00023 0.00004 -0.00013 0.00014 0.00016 0.00000 0.00006 -0.00010 0.00012 0.00013 -0.00017 -0.00016 0.00004 -0.00012 0.00019 0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 0.00010 0.00012 0.00019 -0.00230 0.00020 0.00007 0.00003 0.00009 0.00040 0.00013 -0.00013 0.00006 0.00003 0.00005 0.00038 -0.00012 0.00004 0.00011 0.00000 0.00008 0.00003 0.00003 0.00002 0.00005 0.00003 0.00002 0.00033 0.00007 -0.00037 0.00004 0.00009 -0.00016 -0.00040 0.00047 -0.00005 -0.00027 -0.00030 0.00008 0.00004 0.00019 0.00023 0.00053 0.00017 -0.00071 0.00009 -0.00010 0.00001 -0.00006 -0.00006 0.00012 0.00003 0.00012 -0.00015 -0.00001 0.00008 -0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00001 0.00001 -0.00003 0.00006 -0.00003 -0.00051 -0.00025 -0.00039 0.00031 0.00092 -0.00109 -0.00086 -0.00038 -0.00079 -0.00088 -0.00001 -0.00065 0.00068 0.00018 0.00065 0.00080 0.00030 0.00077 0.00082 0.00032 0.00079 0.00235 0.00259 0.00221 0.00246 0.00251 0.00276 -0.00260 -0.00273 -0.00196 -0.00208 -0.00010 0.00003 0.00002 0.00015 0.00012 -0.00005 -0.00001 -0.00018 -0.00001 -0.00001 -0.00014 -0.00015 -0.00003 -0.00016 0.00015 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 0.00004 0.00007 0.00017 0.00020 3.57335 3.54456 2.63363 1.88239 2.35811 2.81127 2.46453 2.95130 2.90066 2.09134 2.08059 2.07753 2.79169 2.68984 2.68324 2.66110 2.06794 2.66649 2.07154 2.67671 2.07011 2.67194 2.06970 2.07053 1.53600 1.91485 1.98580 1.93921 1.88986 1.87344 1.93074 1.94685 1.88125 1.84893 1.89140 1.89327 1.93555 1.95798 1.93315 2.03567 2.08318 2.16422 2.07906 2.12189 2.08223 2.14819 1.93097 2.20402 2.09784 2.06775 2.11760 2.09966 2.09436 2.08911 2.09864 2.09059 2.09395 2.09696 2.09077 2.09545 2.09104 2.09635 2.09579 0.30323 -1.77474 2.40853 -0.17516 2.98233 0.05843 -3.07976 0.28700 2.41069 -1.84588 -0.03397 3.09091 -0.39060 1.65801 -2.45337 -2.49026 -0.44165 1.73016 1.69907 -2.53550 -0.36369 1.57023 -1.56783 -2.58406 0.56107 -0.45130 2.69383 3.05675 -0.08244 -0.06770 3.07629 -3.14019 0.00168 -0.00094 3.14093 3.13784 -0.01454 -0.00134 3.12946 0.00246 -3.14066 -3.13942 0.00065 0.00212 3.14038 -3.12872 0.00954 -0.00169 3.14074 3.14144 0.00068 -0.00060 3.14016 -3.13885 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000041 0.006641 0.002000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.019248e-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 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 6 7 9 23 9 5 7 6 9 15 16 17 8 10 11 12 18 13 19 14 20 14 21 22 1.8908 1.8769 1.3935 0.9961 1.2478 1.4876 1.304 1.5617 1.535 1.1067 1.101 1.0994 1.4771 1.4235 1.4199 1.4081 1.0943 1.411 1.0962 1.4164 1.0954 1.4139 1.0952 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 6 9 5 4 4 4 6 6 9 1 1 1 5 5 16 1 1 4 7 7 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 23 7 6 9 15 9 15 15 5 16 17 16 17 17 4 8 8 10 11 11 3 5 5 12 18 18 13 19 19 14 20 20 14 21 21 13 22 22 87.9874 109.7083 113.7995 111.1059 108.2759 107.3492 110.6461 111.5198 107.7908 105.9513 108.3865 108.4722 110.897 112.1729 110.7485 116.6047 119.3476 124.0414 119.1162 121.5814 119.3022 123.0859 110.64 126.2737 120.1956 118.466 121.3384 120.3021 119.9935 119.7017 120.2435 119.7865 119.9699 120.1467 119.7929 120.0601 119.8096 120.1087 120.0817 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 7 6 6 23 23 7 7 7 5 5 4 4 4 9 9 9 15 15 15 4 4 6 6 15 15 1 1 4 4 7 7 11 11 7 7 10 10 8 8 18 18 8 8 19 19 10 10 20 20 11 11 21 1 1 1 1 1 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 9 9 5 5 5 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 16 17 4 8 3 5 6 9 15 1 8 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 10 11 10 11 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 17.4027 -101.6712 138.0213 -10.054 170.8218 3.4102 -176.4084 16.4657 138.1676 -105.7105 -1.9457 177.133 -22.4189 94.9865 -140.6048 -142.7271 -25.3216 99.0871 97.3026 -145.2919 -20.8832 89.8332 -89.9783 -148.1826 32.0059 -26.0017 154.1867 175.2878 -4.5674 -3.7671 176.3777 -179.9139 0.0944 -0.0553 179.9529 179.7782 -0.8297 -0.0768 179.3153 0.1415 -179.9458 -179.867 0.0457 0.1229 179.9397 -179.271 0.5458 -0.0955 179.9539 179.9919 0.0414 -0.0367 179.9138 -179.8531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.17749999999995 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74102 1.22737 0.97735 1.00765 1.07807 0.83458 1.79130 1.79783 1.80896 0.21158 0.21039 0.20897 0.61548 0.69884 0.83817 0.32377 0.51310 0.84213 1.13228 0.85945 0.95066 0.86692 1.01360 1.20929 1.25892 0.19843 0.41604 0.49649 1.13251 0.85916 0.98007 0.83578 1.30326 1.07134 1.01466 0.43206 0.20663 0.34402 1.15984 0.83016 0.88922 0.78239 0.89684 1.09268 0.90895 -0.04165 0.23401 0.23598 1.17425 0.81397 0.73915 0.57719 0.84326 0.86842 0.94274 0.04548 0.05082 0.17726 1.17423 0.81413 0.72387 0.77500 0.86046 0.89934 0.94413 0.12535 0.20057 0.24730 1.17445 0.81376 0.77011 0.62035 0.94902 0.84488 0.79232 0.00290 0.20617 0.22941 1.17430 0.81384 0.75681 0.40293 0.89343 0.93319 0.80414 -0.20833 -0.22890 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0 0 0 0 0 0 0 0 0 0 0 0 198.17749999999995 AuxInfo=1/0/N:14,12,13,10,11,6,8,5,7,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,13.1/rA:23SOO1N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s3s5;s8;s8;s10;s11;s12s13;s5;s6;s6;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.157888 0.000000 4.436455 2.323280 0.000000 2.723089 3.146289 3.242362 0.000000 2.763544 2.409639 2.485956 1.487612 0.000000 1.890836 3.703455 2.937521 2.514956 1.561693 0.000000 1.876917 4.396390 4.094597 1.303963 2.340697 2.617023 0.000000 2.902094 5.574349 5.315592 2.457341 3.759994 4.056563 1.477094 0.000000 4.050031 1.393547 1.247842 2.449796 1.535029 2.546706 3.516457 4.807605 0.000000 4.221873 5.684973 5.760681 2.905256 4.382743 5.071196 2.500844 1.423463 5.191306 0.000000 3.171392 6.871301 6.370161 3.734390 4.857349 4.769433 2.528760 1.419884 5.981685 2.453709 0.000000 5.353380 7.031224 7.081582 4.312446 5.787622 6.402326 3.796377 2.454660 6.571558 1.408134 2.826684 0.000000 4.575422 8.021649 7.588132 4.910983 6.156911 6.169609 3.817671 2.455349 7.214061 2.828581 1.411006 2.448792 0.000000 5.501608 8.094757 7.900898 5.146204 6.550587 6.872700 4.314380 2.837507 7.470234 2.449152 2.448247 1.416440 1.413900 0.000000 3.320767 2.435395 3.294022 2.102258 1.106654 2.220696 2.952143 4.284664 2.149203 4.806193 5.392018 6.189138 6.655705 6.997860 0.000000 2.469963 3.916068 2.467024 3.071260 2.208537 1.100984 3.181412 4.527396 2.584283 5.526333 5.174277 6.823413 6.545582 7.265476 3.070843 0.000000 2.470037 4.095746 3.604030 3.384921 2.223367 1.099354 3.498098 4.918136 3.146622 5.956710 5.545086 7.280609 6.951338 7.713973 2.411290 1.810617 0.000000 4.550511 4.902823 5.275022 2.557587 4.008881 4.998481 2.683951 2.169948 4.618979 1.094306 3.436621 2.187052 3.922682 3.449372 4.357350 5.460051 5.874918 0.000000 2.678396 7.121156 6.416914 4.059277 4.909522 4.473536 2.758839 2.184923 6.102876 3.449479 1.096198 3.922827 2.173789 3.439169 5.465522 4.839031 5.145499 4.342520 0.000000 6.337644 7.389239 7.626038 4.969807 6.452467 7.235944 4.670980 3.446230 7.096124 2.171499 3.922129 1.095446 3.441583 2.180946 6.795904 7.650192 8.119979 2.521508 5.018267 0.000000 5.141028 9.002115 8.444428 5.872063 7.031295 6.865391 4.699974 3.445864 8.126889 3.923801 2.173965 3.442388 1.095222 2.179443 7.536644 7.203724 7.588267 5.017882 2.498350 4.348068 0.000000 6.558402 9.117962 8.940112 6.219914 7.637397 7.964164 5.410024 3.933174 8.528559 3.441156 3.440838 2.182620 2.180043 1.095667 8.068496 8.340494 8.800711 4.357031 4.342943 2.513298 2.511693 0.000000 5.971504 0.996081 2.413777 3.954953 3.284370 4.454564 5.198695 6.321968 1.967324 6.349274 7.624647 7.651377 8.739491 8.755239 3.415838 4.470127 4.860184 5.519983 7.894633 7.937430 9.727840 9.753403 0.000000 1.2315657 0.3335290 0.2777018 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= 161 161 161 161 161 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 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 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= 5671 NPrTT= 28761 LenC2= 5106 LenP2D= 17063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.37D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -988.577516527789 -988.453063865639 0.124452662150 -988.747193906968 -0.294130041329 -988.714476925916 0.032716981052 -988.829449941290 -0.114973015374 -988.865563362766 -0.036113421476 -988.866022691345 -0.000459328580 -988.866190324546 -0.000167633201 -988.866214425131 -0.000024100585 -988.866215077620 -0.000000652489 -988.866245584985 -0.000030507365 -988.866245511370 0.000000073615 -988.866245703051 -0.000000191681 -988.866245860100 -0.000000157049 -988.866245881123 -0.000000021023 -988.866245881611 -0.000000000487 -988.866245881707 -0.000000000096 -988.866245881716 -0.000000000009 -988.866245882 18 9.861018795540e+02 -4.193525778862e+03 1.284468115099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.76957096e-01 6.48756255e-01 1.01405539e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.026621451 0.065809687 0.017468719 0.026854012 0.021401507 -0.003381829 0.000280771 -0.036176933 0.012575505 -0.003786429 -0.009004132 -0.011323027 0.001135040 -0.021033170 -0.003793070 0.023710459 0.005888970 0.003824045 -0.020680978 -0.033367009 -0.007824732 0.023603810 0.010934583 -0.000865781 -0.008777280 0.004277687 -0.007025388 0.002887985 -0.017293303 0.002667656 -0.007844484 0.012381864 -0.001956457 -0.001026962 -0.008663378 0.001712208 -0.006979319 0.007118544 -0.002036560 -0.013456178 -0.002855161 0.000257879 0.000806093 0.005329090 -0.006295112 0.001103966 -0.002068618 0.004528108 0.000828625 0.003190935 -0.001323066 0.007033208 -0.000503768 -0.000406878 0.005492158 0.005999237 -0.000428203 -0.001204985 -0.006033124 0.001395869 -0.004206790 0.004567329 -0.001151818 -0.006585040 -0.001561602 0.000338771 0.007433767 -0.008339236 0.003043162 0.065809687 0.013783111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -988.890875566699 -988.891335579290 -0.000460012591 -988.891335867505 -0.000000288215 -988.891336315669 -0.000000448164 -988.891338568562 -0.000002252894 -988.891308925613 0.000029642949 -988.891309182822 -0.000000257209 -988.891309113188 0.000000069634 -988.891309198319 -0.000000085131 -988.891309199867 -0.000000001548 -988.891309200139 -0.000000000271 -988.891309200163 -0.000000000024 -988.891309200202 -0.000000000039 -988.891309200 13 9.850052087596e+02 -4.149709296394e+03 1.263208958099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -88.098794 -18.825570 -18.782948 -14.012589 -10.052754 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74108 1.22729 0.97852 1.00719 1.08265 0.85939 1.78997 1.79437 1.81024 0.21221 0.21156 0.20937 0.59093 0.64575 0.84618 0.38161 0.51364 0.92309 1.13238 0.85935 0.95758 0.88609 1.15306 1.09755 1.19158 0.38439 0.32080 0.41549 1.13255 0.85914 0.98014 0.84808 1.13401 1.18502 1.05242 0.39261 0.42280 0.21040 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0.51536 0.25164 0.47202 0.14607 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 N C C C C C C C C C C H H H H H H H H H 0.174974 -0.398264 -0.217176 -0.029058 -0.185971 -0.734873 -0.351350 0.490685 0.187644 -0.363283 -0.350850 -0.221280 -0.230395 -0.228758 0.277574 0.314919 0.270498 0.276402 0.240020 0.232130 0.231498 0.233001 0.381910 0.00000 -8.75727181e-02 -1.41343518e-01 -4.42125237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2226 -0.3593 -1.1238 1.2006 -68.4382 -81.7630 -97.0407 -0.2754 -4.8498 -0.2090 13.9758 0.6510 -14.6267 -0.2754 -4.8498 -0.2090 -20.4696 -90.2870 -27.6404 6.0055 -43.9146 -15.3424 -12.8621 -20.1344 -2.1156 -12.0941 -3206.1153 -1001.5821 -253.0068 -194.9755 -149.8342 -89.3139 -25.7940 -128.3632 -27.9746 -623.3241 -779.0593 -223.6290 -24.3804 -11.3504 -12.8380 0 -988.8913092 9.144E-9 9.276E-5 10.3906349,0.4839804,-10.8746153,-0.2047758,-3.6056926,-0.1553725 C01 [X(C10H9N1O2S1)] -0.0875727 -0.1413435 -0.4421252 @ -0.000131017 -0.000354278 -0.000040558 -0.000035227 -0.000033184 -0.000031466 -0.000017320 -0.000019787 0.000038109 0.000094815 -0.000178161 0.000003423 -0.000005975 0.000070063 -0.000093311 0.000149532 -0.000010894 0.000041914 0.000063657 0.000562366 0.000100532 -0.000052966 -0.000096111 -0.000036360 -0.000025164 0.000085499 0.000021104 0.000018757 0.000038097 -0.000012315 0.000028440 0.000016817 0.000001988 -0.000017614 -0.000011752 0.000005009 -0.000017972 0.000001814 -0.000001785 -0.000011435 0.000002476 0.000005311 -0.000009330 -0.000064031 -0.000014824 -0.000039926 -0.000018020 0.000019512 -0.000009974 -0.000003563 -0.000025076 -0.000008344 -0.000006761 0.000006142 0.000002720 0.000009642 0.000001417 0.000002174 -0.000003156 0.000001961 -0.000001314 0.000013095 0.000004575 -0.000007578 0.000008907 -0.000000430 0.000031063 -0.000009078 0.000005127 198.17749999999995 AuxInfo=1/0/N:14,12,13,10,11,6,8,5,7,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,13.1/rA:23SOO1N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s3s5;s8;s8;s10;s11;s12s13;s5;s6;s6;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000088327 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,8,5,7,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,13.1/rA:23SOO1N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s3s5;s8;s8;s10;s11;s12s13;s5;s6;s6;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21146.inp" -scrdir="/scratch/" chk=000088327-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 000088327 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 (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| 0.000524 0.000098 0.014832 0.004932 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.696059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.6038596423 166 384 166 54 54 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 0 198.17749999999995 AuxInfo=1/0/N:14,12,13,10,11,6,8,5,7,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,13.1/rA:23SOO1N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s3s5;s8;s8;s10;s11;s12s13;s5;s6;s6;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.157888 0.000000 4.436455 2.323280 0.000000 2.723089 3.146289 3.242362 0.000000 2.763544 2.409639 2.485956 1.487611 0.000000 1.890835 3.703455 2.937521 2.514956 1.561693 0.000000 1.876917 4.396390 4.094597 1.303963 2.340697 2.617023 0.000000 2.902094 5.574348 5.315591 2.457341 3.759994 4.056562 1.477093 0.000000 4.050031 1.393548 1.247841 2.449796 1.535029 2.546706 3.516456 4.807605 0.000000 4.221873 5.684973 5.760680 2.905256 4.382743 5.071196 2.500844 1.423464 5.191306 0.000000 3.171391 6.871300 6.370160 3.734389 4.857348 4.769433 2.528759 1.419883 5.981684 2.453709 0.000000 5.353380 7.031224 7.081581 4.312446 5.787622 6.402326 3.796377 2.454661 6.571558 1.408134 2.826683 0.000000 4.575422 8.021648 7.588132 4.910983 6.156911 6.169608 3.817670 2.455349 7.214061 2.828581 1.411006 2.448792 0.000000 5.501607 8.094756 7.900897 5.146204 6.550587 6.872699 4.314379 2.837507 7.470233 2.449152 2.448247 1.416440 1.413900 0.000000 3.320767 2.435394 3.294021 2.102258 1.106654 2.220696 2.952143 4.284664 2.149203 4.806193 5.392017 6.189138 6.655705 6.997859 0.000000 2.469963 3.916068 2.467023 3.071260 2.208537 1.100984 3.181412 4.527396 2.584283 5.526333 5.174276 6.823413 6.545581 7.265476 3.070842 0.000000 2.470038 4.095745 3.604030 3.384921 2.223367 1.099354 3.498099 4.918136 3.146622 5.956710 5.545086 7.280609 6.951338 7.713973 2.411291 1.810617 0.000000 4.550511 4.902822 5.275022 2.557587 4.008881 4.998481 2.683951 2.169948 4.618979 1.094306 3.436620 2.187052 3.922682 3.449372 4.357350 5.460051 5.874918 0.000000 2.678396 7.121155 6.416914 4.059277 4.909521 4.473536 2.758839 2.184922 6.102875 3.449479 1.096198 3.922827 2.173789 3.439168 5.465522 4.839031 5.145499 4.342520 0.000000 6.337644 7.389238 7.626038 4.969807 6.452467 7.235944 4.670979 3.446230 7.096124 2.171499 3.922129 1.095445 3.441583 2.180946 6.795904 7.650191 8.119979 2.521508 5.018266 0.000000 5.141028 9.002114 8.444428 5.872064 7.031295 6.865391 4.699974 3.445865 8.126888 3.923802 2.173966 3.442388 1.095222 2.179443 7.536644 7.203723 7.588267 5.017882 2.498350 4.348067 0.000000 6.558402 9.117961 8.940112 6.219914 7.637397 7.964164 5.410023 3.933174 8.528559 3.441156 3.440838 2.182620 2.180043 1.095667 8.068496 8.340494 8.800711 4.357031 4.342943 2.513297 2.511693 0.000000 5.971504 0.996082 2.413777 3.954953 3.284369 4.454564 5.198695 6.321968 1.967325 6.349273 7.624646 7.651377 8.739490 8.755238 3.415838 4.470127 4.860183 5.519982 7.894632 7.937430 9.727840 9.753402 0.000000 C10H9NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:14,12,13,10,11,6,8,5,7,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,13.1/rA:23SOO1N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s3s5;s8;s8;s10;s11;s12s13;s5;s6;s6;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2315657 0.3335290 0.2777018 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= 5671 NPrTT= 28761 LenC2= 5106 LenP2D= 17063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.37D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -988.631573074441 -988.543252641827 0.088320432614 -988.788427050782 -0.245174408955 -988.759662389192 0.028764661590 -988.872470079853 -0.112807690661 -988.890295059189 -0.017824979336 -988.891132012662 -0.000836953473 -988.891308968733 -0.000176956071 -988.891360650913 -0.000051682180 -988.891362520134 -0.000001869221 -988.891338397134 0.000024123000 -988.891338475243 -0.000000078109 -988.891338495176 -0.000000019933 -988.891338642166 -0.000000146990 -988.891338670837 -0.000000028671 -988.891338672354 -0.000000001517 -988.891338672472 -0.000000000118 -988.891338672486 -0.000000000014 -988.891338672493 -0.000000000006 -988.891338672 19 9.850050040504e+02 -4.149709065070e+03 1.263208862705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 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= 8.40D-15 1.39D-09 XBig12= 4.17D+02 1.36D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.26D+02 2.93D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 5.71D-01 1.02D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 3.03D-04 1.46D-03. 57 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 9.08D-08 3.77D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 1.06D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 1.61D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.728 2.793 140.721 -7.083 7.183 72.144 357.002 -19.507 309.657 -19.947 31.420 135.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.500S 2017-06-16T05:36:44.000+02:00 -88.09880 -18.82557 -18.78295 -14.01259 -10.05275 -9.98121 -9.96996 -9.94178 -9.93447 -9.92071 -9.91980 -9.91784 -9.91672 -9.91582 -7.69984 -5.72266 -5.71840 -5.70942 -1.03289 -0.95321 -0.88262 -0.79009 -0.73279 -0.71652 -0.68582 -0.68221 -0.60793 -0.57844 -0.55978 -0.53949 -0.50682 -0.47671 -0.46419 -0.43288 -0.43132 -0.42343 -0.40890 -0.39918 -0.38784 -0.38368 -0.36220 -0.36088 -0.35330 -0.34757 -0.32468 -0.31423 -0.30917 -0.30624 -0.28984 -0.25142 -0.23811 -0.23152 -0.22936 -0.20658 -0.08923 -0.07065 -0.04743 -0.01980 -0.00130 0.02700 0.02785 0.08961 0.09916 0.10052 0.10851 0.11238 0.12494 0.13205 0.14704 0.15821 0.17166 0.17218 0.17755 0.20188 0.20721 0.20990 0.23404 0.24426 0.25450 0.25932 0.26536 0.26814 0.28805 0.29295 0.30471 0.32240 0.32532 0.33018 0.34372 0.34824 0.36124 0.36648 0.37226 0.37748 0.38291 0.38770 0.39801 0.40172 0.41365 0.41671 0.44462 0.46425 0.46485 0.46870 0.47841 0.50859 0.51253 0.54205 0.55484 0.58528 0.59179 0.59958 0.61455 0.61981 0.63129 0.65305 0.66139 0.67223 0.68148 0.70851 0.72204 0.73873 0.76565 0.80691 0.83081 0.84175 0.87201 0.89851 0.93555 0.94723 0.96484 0.98160 0.98632 1.00465 1.02642 1.04445 1.11404 1.12278 1.16268 1.17962 1.19253 1.25179 1.27420 1.33473 1.47156 1.49971 1.59659 1.67354 5.11902 5.14564 5.24202 7.44533 22.28404 22.39088 22.49996 22.53726 22.54624 22.59510 22.60616 22.67113 22.67919 22.76474 31.54191 41.44004 41.50898 191.70109 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 N C C C C C C C C C C H H H H H H H H H 0.174987 -0.398268 -0.217179 -0.029073 -0.186049 -0.734883 -0.351292 0.490615 0.187666 -0.363279 -0.350850 -0.221292 -0.230395 -0.228740 0.277589 0.314924 0.270500 0.276426 0.240035 0.232149 0.231507 0.232995 0.381907 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 S O O N C C C C C C C C C C 0.174987 -0.016361 -0.217179 -0.029073 0.091540 -0.149459 -0.351292 0.490615 0.187666 -0.086853 -0.110815 0.010857 0.001112 0.004255 0.00000 -1.14575065e-01 -1.63837304e-01 -4.28059898e-01 2.03727530e+02 2.79347727e+00 1.40721308e+02 -7.08332380e+00 7.18306796e+00 7.21437372e+01 -13.8814 -2.2535 0.0020 0.0021 0.0027 10.7339 29.1773 39.3813 53.7172 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 29.0486 39.3573 53.6990 80.9087 117.7219 171.9381 220.1646 280.4721 300.8684 344.8215 373.2301 399.6153 442.3363 544.0987 574.7495 598.7893 608.5723 619.7126 630.1378 660.3271 693.7114 700.3926 735.3049 780.7667 819.1281 855.5823 894.1672 939.3272 945.5687 972.3393 987.3093 989.5829 992.5864 1005.5657 1028.6841 1060.8735 1087.5328 1137.7131 1174.4448 1190.7035 1220.0984 1249.5826 1258.1886 1282.9487 1320.1021 1343.8564 1385.3725 1437.1289 1452.9285 1479.9087 1580.1170 1598.1001 1612.4346 1667.6093 3013.6260 3049.5991 3128.3915 3135.2030 3135.3037 3148.0904 3162.2265 3172.4376 3510.5691 4.2088 9.8416 7.3382 4.6526 5.2915 4.9700 4.0484 6.8582 7.4599 8.1755 6.4449 2.8022 4.2878 3.9055 3.8145 3.8122 5.6454 2.3111 4.8804 3.3627 1.8069 5.5291 6.0087 1.8174 3.4720 1.2522 6.7860 1.4792 1.6785 4.6207 1.4245 5.3033 4.6163 1.3340 2.0855 2.0207 1.5771 1.3149 1.0559 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