Gaussian 09 GINC-KIMIK2133 CBGUSER 000006306 EM64L-G09RevD.01 14-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 118.0697 0 1 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9035.inp" -scrdir="/scratch/" chk=000006306.chk nprocshared=8 mem=31GB #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 000006306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 22 9 5 20 21 5 6 7 10 9 11 8 12 13 14 15 16 17 18 19 1.3585 0.9809 1.2249 1.4658 1.0187 1.0195 1.5494 1.5471 1.5368 1.0989 1.5226 1.0955 1.5229 1.0964 1.096 1.0955 1.095 1.0945 1.0945 1.095 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 20 5 5 5 6 6 7 3 3 3 4 4 9 4 4 4 8 8 12 4 4 4 14 14 15 6 6 6 17 17 18 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 22 20 21 21 6 7 10 7 10 10 4 9 11 9 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 111.8706 110.6199 109.7464 106.3166 113.9965 111.2247 107.4711 110.0145 107.088 106.6633 112.0425 105.616 108.8609 110.6627 111.0203 108.4342 115.1714 109.1589 110.3663 107.6673 107.5412 106.5623 110.5567 111.6226 111.3853 108.0284 106.8472 108.2127 110.9864 109.9909 111.6626 108.0056 108.6842 107.3725 122.6508 112.43 124.9068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 21 21 21 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 3 3 4 4 11 11 4 4 4 12 12 12 13 13 13 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 2 5 4 9 11 4 9 11 3 9 11 3 9 11 3 9 11 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 -0.5577 -179.3337 -64.0941 56.4667 172.7268 178.9055 -60.5338 55.7264 59.2692 -58.3165 -178.7784 -65.8154 176.5988 56.137 177.7787 60.1929 -60.2689 179.3459 58.1294 -58.6703 -54.9288 -176.1453 67.055 60.618 -60.5985 -177.3981 -48.0099 72.2687 -166.6477 -175.2951 -55.0165 66.0671 68.8901 -170.8313 -49.7477 174.5504 -4.1929 -63.9914 117.2653 58.0002 -120.7431 -53.063 -172.5249 68.3731 68.9601 -50.5019 -169.6039 -176.5561 63.982 -55.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16159 LenC2= 3152 LenP2D= 11324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00160 0.00255 0.00371 0.00471 0.00542 0.02208 0.02864 0.03571 0.03622 0.03814 0.04646 0.04750 0.04877 0.05079 0.05461 0.05508 0.05594 0.05601 0.06000 0.06665 0.08515 0.12213 0.15221 0.15826 0.15993 0.16005 0.16026 0.16041 0.16076 0.16267 0.16469 0.16891 0.17300 0.19126 0.20106 0.23073 0.23857 0.27072 0.28586 0.28964 0.29987 0.30356 0.32550 0.33678 0.33837 0.34155 0.34191 0.34226 0.34282 0.34307 0.34371 0.34521 0.35671 0.38628 0.44494 0.44720 0.48006 0.51990 0.92908 RFO step: Lambda=-1.05801932D-07. 1 2 3 0.00256419 0.00000512 0.00000000 0.00000460 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65184 1.88268 2.36560 2.77309 1.93881 1.93601 2.97424 2.93567 2.91830 2.09672 2.90817 2.08997 2.91922 2.09612 2.09427 2.09095 2.08667 2.08675 2.09116 2.08897 2.08803 1.91016 1.97019 1.98632 1.93662 1.94449 1.90058 1.86026 1.96086 1.89087 1.90371 1.95502 1.96360 1.89796 1.91393 1.86162 1.86665 1.98096 1.91315 1.89971 1.89437 1.90987 1.86211 1.93955 1.91311 1.94328 1.88796 1.87741 1.90114 1.93674 1.93584 1.95141 1.88044 1.88059 1.87584 2.12683 1.94950 2.20673 -0.01281 3.11334 -1.33287 0.83273 2.89721 2.72268 -1.39491 0.66957 0.99552 -1.19757 3.07021 -1.17682 2.91328 0.89787 3.05493 0.86185 -1.15356 2.93149 0.81029 -1.22036 -1.21366 2.94832 0.91768 0.89060 -1.23061 3.02194 -1.09801 0.98790 3.09264 3.02251 -1.17476 0.92997 0.92568 3.01160 -1.16685 2.83665 -0.32125 -1.25837 1.86692 0.75383 -2.40406 -1.01461 -3.10415 1.08554 1.11706 -0.97248 -3.06598 -3.14029 1.05335 -1.04015 0.00007 -0.00004 -0.00017 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00009 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00005 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00012 -0.00003 -0.00006 -0.00002 -0.00008 -0.00008 0.00019 -0.00003 -0.00008 -0.00006 -0.00016 0.00000 -0.00006 -0.00001 -0.00004 0.00006 0.00000 -0.00007 -0.00003 -0.00001 -0.00004 -0.00007 0.00022 0.00024 -0.00004 -0.00012 -0.00001 -0.00003 0.00019 -0.00012 0.00008 0.00014 0.00006 -0.00014 0.00004 -0.00017 0.00005 0.00022 -0.00016 -0.00002 -0.00005 -0.00007 0.00006 0.00004 -0.00003 0.00009 0.00012 -0.00017 -0.00004 0.00011 -0.00014 0.00003 0.00000 0.00004 -0.00004 -0.00024 0.00018 0.00006 0.00015 0.00047 -0.00188 -0.00168 -0.00167 -0.00223 -0.00203 -0.00202 0.00115 0.00094 0.00095 0.00099 0.00078 0.00080 0.00092 0.00071 0.00072 0.00158 0.00161 0.00163 0.00162 0.00165 0.00167 0.00176 0.00179 0.00181 -0.00037 -0.00021 -0.00023 -0.00034 -0.00019 -0.00020 -0.00036 -0.00021 -0.00023 0.00164 0.00198 0.00190 0.00223 0.00175 0.00208 0.00198 0.00200 0.00213 0.00189 0.00191 0.00204 0.00190 0.00192 0.00205 0.00001 -0.00003 -0.00006 -0.00004 0.00002 0.00000 -0.00007 -0.00005 0.00002 0.00003 0.00015 0.00000 0.00005 0.00003 0.00005 -0.00005 0.00004 0.00008 0.00003 0.00004 0.00002 0.00003 0.00014 0.00001 0.00024 -0.00015 -0.00013 -0.00003 0.00004 0.00015 0.00013 0.00001 -0.00013 0.00007 -0.00012 0.00008 0.00010 0.00007 -0.00010 0.00008 -0.00002 0.00008 -0.00013 0.00000 0.00002 -0.00002 0.00010 0.00004 -0.00014 0.00006 -0.00005 0.00006 -0.00002 -0.00004 -0.00002 0.00023 -0.00023 0.00000 0.00004 -0.00013 -0.00137 -0.00162 -0.00152 -0.00185 -0.00210 -0.00200 -0.00015 0.00010 0.00000 0.00000 0.00024 0.00014 -0.00007 0.00018 0.00007 0.00112 0.00117 0.00133 0.00087 0.00092 0.00108 0.00116 0.00120 0.00136 0.00067 0.00081 0.00064 0.00093 0.00106 0.00089 0.00063 0.00077 0.00059 0.00079 0.00062 0.00062 0.00045 0.00071 0.00054 0.00100 0.00102 0.00103 0.00091 0.00093 0.00094 0.00079 0.00081 0.00082 0.00013 -0.00006 -0.00012 -0.00006 -0.00006 -0.00008 0.00012 -0.00008 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00036 0.00025 0.00020 -0.00027 -0.00014 -0.00007 0.00023 0.00003 0.00021 0.00015 -0.00007 -0.00007 -0.00008 -0.00009 0.00015 0.00029 -0.00026 0.00006 -0.00006 0.00001 -0.00006 0.00004 0.00000 0.00007 0.00021 -0.00013 -0.00019 0.00017 -0.00019 0.00010 -0.00002 0.00000 -0.00006 -0.00001 -0.00005 0.00006 0.00019 0.00034 -0.00326 -0.00330 -0.00320 -0.00408 -0.00412 -0.00402 0.00100 0.00104 0.00095 0.00099 0.00103 0.00094 0.00085 0.00089 0.00079 0.00270 0.00277 0.00296 0.00250 0.00256 0.00275 0.00292 0.00299 0.00318 0.00031 0.00059 0.00040 0.00059 0.00088 0.00069 0.00027 0.00055 0.00036 0.00244 0.00259 0.00252 0.00268 0.00246 0.00262 0.00298 0.00302 0.00316 0.00280 0.00284 0.00298 0.00269 0.00273 0.00288 2.65197 1.88262 2.36548 2.77303 1.93876 1.93593 2.97435 2.93559 2.91825 2.09669 2.90816 2.08998 2.91922 2.09614 2.09428 2.09096 2.08670 2.08676 2.09116 2.08900 2.08800 1.91012 1.97055 1.98657 1.93682 1.94422 1.90044 1.86019 1.96109 1.89089 1.90392 1.95517 1.96353 1.89789 1.91385 1.86153 1.86680 1.98125 1.91289 1.89977 1.89430 1.90988 1.86204 1.93959 1.91310 1.94336 1.88817 1.87727 1.90095 1.93691 1.93564 1.95151 1.88042 1.88059 1.87578 2.12682 1.94945 2.20680 -0.01262 3.11368 -1.33613 0.82943 2.89401 2.71860 -1.39903 0.66555 0.99652 -1.19653 3.07116 -1.17583 2.91431 0.89881 3.05578 0.86274 -1.15276 2.93420 0.81306 -1.21740 -1.21116 2.95089 0.92043 0.89352 -1.22762 3.02511 -1.09770 0.98850 3.09304 3.02310 -1.17388 0.93066 0.92595 3.01215 -1.16649 2.83908 -0.31865 -1.25585 1.86960 0.75629 -2.40144 -1.01163 -3.10113 1.08870 1.11986 -0.96964 -3.06300 -3.13760 1.05608 -1.03727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000025 0.009909 0.002564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.240548e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 22 9 5 20 21 5 6 7 10 9 11 8 12 13 14 15 16 17 18 19 1.4033 0.9963 1.2518 1.4675 1.026 1.0245 1.5739 1.5535 1.5443 1.1095 1.5389 1.106 1.5448 1.1092 1.1082 1.1065 1.1042 1.1043 1.1066 1.1054 1.1049 -DE/DX = 0.0001|-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 = 0.0|-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 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 9 5 5 20 5 5 5 6 6 7 3 3 3 4 4 9 4 4 4 8 8 12 4 4 4 14 14 15 6 6 6 17 17 18 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 22 20 21 21 6 7 10 7 10 10 4 9 11 9 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 109.4438 112.8837 113.8079 110.96 111.4111 108.8953 106.5848 112.3489 108.3386 109.0743 112.0146 112.5061 108.745 109.6602 106.663 106.951 113.5004 109.6155 108.8453 108.5392 109.4272 106.6908 111.1279 109.613 111.342 108.1719 107.5675 108.9271 110.967 110.9153 111.8076 107.7412 107.7497 107.478 121.8586 111.6981 126.4366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 20 20 20 21 21 21 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 3 3 4 4 11 11 4 4 4 12 12 12 13 13 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 2 5 4 9 11 4 9 11 3 9 11 3 9 11 3 9 11 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 -0.7339 178.3814 -76.3678 47.7117 165.9978 155.9981 -79.9224 38.3637 57.0389 -68.6157 175.91 -67.4269 166.9186 51.4443 175.0348 49.3803 -66.094 167.9621 46.426 -69.9212 -69.5373 168.9266 52.5793 51.0275 -70.5086 173.1442 -62.9114 56.6026 177.1949 173.1772 -67.3088 53.2836 53.0378 172.5518 -66.8559 162.5279 -18.4061 -72.0995 106.9665 43.1915 -137.7425 -58.1327 -177.8546 62.1967 64.0029 -55.719 -175.6677 -179.9256 60.3525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267493 0.000000 3.609798 2.650969 0.000000 2.962763 3.481268 2.500746 0.000000 2.396302 2.439877 1.465763 1.549401 0.000000 3.601386 3.604974 3.053934 1.547068 2.596866 0.000000 4.349433 4.816121 3.058924 1.536822 2.546871 2.526406 0.000000 4.748820 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-0.13410 0.23764 0.17659 0.09666 -0.29627 -0.06345 0.16314 -0.23233 -0.10162 -0.03909 0.06892 0.04415 0.60179 -0.31034 0.05584 0.01126 -0.00015 -0.00331 -0.00375 0.00412 -0.00177 -0.01158 0.00783 -0.00185 0.00022 -0.00009 0.00167 -0.00012 0.00027 0.00146 0.00021 0.00060 0.00024 -0.00425 0.00442 0.00253 -0.01458 0.01639 0.01128 0.01105 -0.02084 0.01438 -0.08049 -0.08044 0.02717 0.01531 -0.03516 0.09884 0.10271 -0.04999 0.02136 -0.01849 0.01881 0.02776 -0.06778 -0.02184 -0.01868 0.00120 -0.00588 0.02570 -0.00236 0.18049 -0.80451 -0.08869 -0.53498 0.08722 0.79364 0.39071 -0.46541 0.77210 -0.78197 -0.20387 -0.51026 0.46033 0.15836 -0.58809 -0.19386 -0.40054 -0.05552 0.13064 0.27788 0.17137 -0.19215 -0.01494 -0.37062 -0.08620 -0.13559 -0.14675 -0.00391 -0.36902 -0.30182 0.03758 0.03611 -0.09522 -0.26727 -0.06965 0.19577 0.06126 -0.15450 -0.51193 -0.32156 0.45850 -0.18612 -0.71100 0.60807 -0.16048 0.63510 0.06155 -0.95886 -1.03579 1.01425 0.25535 -1.08642 -0.33439 -0.97205 -0.74980 0.64313 -0.24129 0.48851 -0.08534 0.04591 0.05887 0.20851 -0.05570 0.25363 0.31565 -0.20207 -0.45574 -0.06878 0.20253 -0.26466 -0.02332 -0.04642 0.00757 -0.00303 -0.01138 -0.04745 -0.07139 -0.01976 0.01268 0.00034 -0.00002 0.00002 0.00038 0.00010 -0.00003 -0.00010 0.00001 0.00009 0.09105 -0.09222 -0.01513 -0.01992 0.07719 0.10427 -0.10598 0.14969 -0.04396 0.04192 -0.04398 -0.05217 0.04176 0.04355 0.03002 -0.03089 -0.08240 0.07388 0.06494 0.04376 0.00143 0.00974 0.00197 0.00010 -0.01334 0.00668 -0.04362 -0.00173 0.18456 0.06427 -0.01381 0.00773 -0.03448 0.01895 -0.00243 -0.01034 -0.04006 -0.04676 0.03189 -0.03493 -0.00615 0.00960 -0.00951 0.02325 -0.02763 -0.05989 0.06056 -0.00688 0.05406 -0.01825 0.01880 0.02977 -0.03161 0.02870 0.03876 -0.01812 -0.03128 0.01494 0.07011 -0.05276 -0.11187 0.07452 0.00113 -0.11494 0.00013 0.10162 0.00696 0.03384 0.26130 -0.09874 0.08689 0.01060 0.32275 -0.13376 0.30920 -0.30173 0.27379 0.50116 0.19353 0.71880 0.08091 -0.32195 0.05014 -0.05448 -0.12102 -0.31098 0.18597 0.37709 -0.27396 -0.03067 -0.32858 -0.17013 -0.05014 0.18600 -0.00492 0.23203 0.43201 -0.44438 -0.01311 0.00824 0.00178 -0.00106 0.00668 0.00091 -0.00265 -0.02715 0.01115 0.00033 -0.00006 0.00027 -0.00053 0.00171 0.00013 0.00039 0.00010 0.00007 0.00810 0.00763 -0.01063 -0.01002 0.03117 0.04507 -0.04744 0.07706 -0.02442 0.03428 -0.04104 -0.01633 0.01885 0.03216 0.02596 -0.02022 -0.05512 0.04886 0.05044 0.03914 -0.00267 0.00473 -0.00357 0.00415 -0.01456 0.02970 -0.05649 -0.02155 1.32810 0.38232 -0.15036 0.14649 -0.41180 0.23426 -0.00159 0.02630 -0.38187 -0.48948 0.34862 -0.11500 -0.19202 0.11483 0.28219 0.05779 -0.11989 -0.35267 0.34080 0.03931 0.44482 -0.02500 -0.04788 0.01092 -0.21808 -0.10412 0.16039 -0.16502 0.49201 0.29937 0.68560 -0.03167 -0.19837 0.23103 -0.18664 -0.04606 -0.02054 0.09178 0.28320 -0.13112 0.18921 0.04832 -0.01181 0.10734 -0.70123 0.47992 -0.93487 1.07637 -0.63055 -0.94970 -0.59114 -0.41211 0.49006 0.19728 -0.42525 0.33156 -0.26837 0.25738 -0.30294 -0.11223 -0.17631 0.00331 -0.39541 -0.32136 -0.13074 0.36864 0.06422 -0.29631 -0.24914 0.37863 -0.00449 -0.04510 0.04469 0.05584 0.01135 0.02591 -0.01452 -0.00032 -0.00237 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13229 0.85943 0.95156 0.86589 1.19136 1.10718 1.17877 0.40911 0.31123 0.38715 1.13248 0.85921 0.97392 0.83288 1.09377 1.19739 1.10983 0.33100 0.40864 0.28461 1.15934 0.83105 0.83960 0.78166 1.07681 1.08681 0.91184 0.33461 0.37066 0.13601 1.17433 0.81413 0.72703 0.54982 0.83484 0.88509 0.90006 -0.00429 0.02329 0.08402 1.17433 0.81403 0.73438 0.60091 0.88615 0.85692 0.87063 0.09712 0.13301 0.09992 1.17425 0.81423 0.72450 0.61082 0.88372 0.90164 0.89174 0.09472 0.16200 0.14861 1.17421 0.81430 0.72529 0.69710 0.89850 0.89564 0.92958 0.18256 0.16407 0.25666 1.17421 0.81434 0.72501 0.68668 0.88398 0.91784 0.92407 0.15118 0.21597 0.22708 1.17463 0.81378 0.81337 0.22895 0.83144 0.82256 0.79791 0.15646 0.15007 0.11012 0.51864 0.26084 0.51661 0.21432 0.52167 0.25953 0.51941 0.27469 0.51589 0.27364 0.51250 0.24846 0.51674 0.26278 0.51512 0.27303 0.51498 0.26647 0.51647 0.25314 0.50661 0.22354 0.50916 0.21775 0.47878 0.14369 0.1245 1.2680 -1.1798 1.7364 -54.6398 -55.6359 -56.9781 -0.5569 -4.2537 -0.4574 1.1114 0.1154 -1.2268 -0.5569 -4.2537 -0.4574 27.7674 20.0731 4.8479 24.4726 3.4144 -13.5254 4.1028 -2.4062 -8.1458 -8.4881 -1066.5088 -461.9093 -275.9681 30.8974 -41.2187 20.2816 -2.7335 2.4020 -7.6116 -218.1318 -229.1564 -114.8536 -28.1168 -10.7246 -2.5639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321790 0.000000 3.711034 2.889707 0.000000 3.066408 3.462558 2.522317 0.000000 2.436067 2.494750 1.467458 1.573898 0.000000 3.887721 3.551834 3.007230 1.553488 2.583725 0.000000 4.330788 4.844254 3.057012 1.544300 2.536977 2.573449 0.000000 4.876796 4.868816 4.511382 2.591054 3.967873 1.544787 3.198681 0.000000 1.403291 1.251821 2.500132 2.544660 1.538939 3.119703 3.882942 4.415943 0.000000 2.637729 3.687123 3.438166 1.109536 2.169132 2.174632 2.176196 2.753645 2.650403 0.000000 2.544267 3.239752 2.102305 2.167617 1.105965 3.509081 2.654267 4.746631 2.141015 2.492844 0.000000 3.516068 2.799876 3.160015 2.191035 2.716662 1.109217 3.518012 2.169415 2.682606 2.577203 3.752610 0.000000 4.663383 3.927582 2.752834 2.180309 2.893475 1.108240 2.750067 2.180233 3.658528 3.084286 3.835864 1.778953 0.000000 4.333311 5.242924 3.495259 2.200229 2.810562 3.534802 1.106485 4.141666 4.135909 2.485894 2.466973 4.367376 3.801710 0.000000 4.929921 5.017394 2.678893 2.179206 2.733684 2.876032 1.104218 3.695080 4.214327 3.087350 2.923260 3.805873 2.610904 1.790444 0.000000 5.070875 5.644651 4.038742 2.201249 3.516538 2.791243 1.104262 2.845905 4.723928 2.576832 3.700615 3.848083 3.005862 1.783615 1.797141 0.000000 4.584226 4.976954 5.063946 2.845639 4.226411 2.198704 3.603101 1.106593 4.438785 2.553668 4.896355 2.545769 3.106960 4.349350 4.336874 3.237538 0.000000 5.628789 5.279850 5.120717 3.547363 4.766212 2.197177 4.189378 1.105436 5.064996 3.771698 5.651984 2.490506 2.533352 5.187045 4.522691 3.823558 1.786627 0.000000 5.558571 5.707364 4.850548 2.889258 4.386625 2.208042 2.923627 1.104939 5.123082 3.123980 5.017255 3.104275 2.541628 3.854285 3.386539 2.240788 1.786324 1.782293 0.000000 4.034293 2.640928 1.025976 2.899353 2.092124 2.842542 3.647270 4.359845 2.671289 3.823686 2.974538 2.768049 2.434665 4.282696 3.250402 4.486596 4.997334 4.764264 4.834618 0.000000 4.055489 3.222027 1.024495 3.407673 2.101614 4.024532 3.800751 5.529267 2.921451 4.227838 2.331866 4.106901 3.754625 4.019607 3.350754 4.845250 6.045895 6.141686 5.845547 1.689441 0.000000 0.996269 2.398904 4.449342 3.924764 3.304648 4.512842 5.271537 5.426831 1.972956 3.454290 3.492851 3.936636 5.310665 5.317822 5.861185 5.963456 5.049950 6.059787 6.219095 4.620310 4.746332 0.000000 2.0104410 1.0616505 0.9519274 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16159 LenC2= 3155 LenP2D= 11278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.770112257430 -440.874878679297 -0.104766421867 -440.979652628769 -0.104773949472 -440.149194831077 0.830457797692 -440.970786742875 -0.821591911798 -441.069762970410 -0.098976227535 -441.071000834244 -0.001237863834 -441.071128969829 -0.000128135585 -441.071143740140 -0.000014770311 -441.071246483400 -0.000102743260 -441.071246172461 0.000000310939 -441.071246690365 -0.000000517904 -441.071246736466 -0.000000046101 -441.071246752696 -0.000000016230 -441.071246753203 -0.000000000507 -441.071246753199 0.000000000004 -441.071246753206 -0.000000000007 -441.071246753 17 4.394552559374e+02 -2.012090737109e+03 6.408277717744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24074853. IVT= 60586 IEndB= 60586 NGot= 4160749568 MDV= 4137660692 LenX= 4137660692 LenY= 4137646795 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89638271e-02 4.98861376e-01 -4.64157888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005811033 0.009468180 -0.027541540 0.024220475 0.010065330 0.034586343 -0.008892421 -0.016321705 -0.001200979 -0.013462791 -0.001135523 -0.003711266 -0.000385888 0.004878951 0.019963606 0.009769845 -0.000976873 0.001344709 0.002478719 -0.003829433 -0.001921296 -0.002675148 0.000389559 -0.001382746 -0.013892559 -0.008115757 -0.021385819 0.003803645 0.004246525 -0.005364332 -0.001884502 -0.001939657 -0.006975123 0.006926229 0.005618615 0.001770389 0.001598799 -0.005691909 0.006385395 0.002084451 -0.005738543 -0.003955157 0.000721021 -0.003771033 0.004672457 -0.005117476 0.003780704 -0.001637711 -0.002062640 0.003729315 -0.006714504 -0.001861232 0.004943853 0.004333883 -0.005412738 -0.003935166 -0.001111481 -0.004517160 0.003853281 0.006868011 0.005559797 -0.008361137 0.001027552 0.008812608 0.008842423 0.001949608 0.034586343 0.009118904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.082074803305 -441.082104989235 -0.000030185930 -441.082104898605 0.000000090630 -441.082105068209 -0.000000169604 -441.082105120992 -0.000000052782 -441.082105125083 -0.000000004091 -441.082105125146 -0.000000000064 -441.082105125149 -0.000000000002 -441.082105125149 -0.000000000001 -441.082105125 9 4.389169440697e+02 -1.997338803515e+03 6.338792011571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24073634. IVT= 60586 IEndB= 60586 NGot= 4160749568 MDV= 4137660692 LenX= 4137660692 LenY= 4137646795 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= 6786 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 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 -18.813855 -18.770753 -13.979700 -10.034904 -9.948108 -9.905230 -9.888628 -9.880341 -9.873881 -1.018666 -0.938942 -0.816253 -0.722193 -0.663143 -0.633918 -0.571600 -0.545534 -0.497897 -0.465753 -0.443185 -0.421466 -0.409267 -0.392363 -0.387662 -0.363549 -0.355374 -0.342252 -0.328904 -0.322712 -0.310328 -0.286337 -0.283683 -0.275387 -0.273228 -0.236040 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1.399618 1.178772 1.690952 1.332727 1.552481 1.570521 2.389144 1.748118 2.297350 1.559331 1.263560 1.092958 1.088976 1.151636 1.366097 1.624646 1.061805 1.463510 1.229468 1.430525 1.366961 1.260190 1.370356 1.071717 1.532606 1.306734 1.410088 1.294837 1.454578 1.868029 1.472133 1.407062 1.540202 1.412709 1.740292 1.556502 1.827348 2.003992 2.279287 1.551365 1.874911 2.429567 2.074070 2.485820 2.892618 2.274940 2.037326 1.927580 1.832724 2.658897 2.071773 2.502674 2.272181 2.616146 2.415258 2.723319 2.747699 2.843918 3.049982 3.152273 2.830063 3.071137 2.748254 3.066117 2.609779 2.932943 2.693487 2.736510 2.723189 2.650773 2.669108 2.740945 2.617829 2.889987 2.792009 2.766525 3.451956 4.834119 5.200420 57.408004 57.409672 57.400895 57.395974 57.390636 57.373936 80.073211 105.854488 105.841503 4.389169440697D+02 PT892S 2017-04-14T12:55:38.000+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 O O N C C C C C C H H H H H H H H H H H H H -0.393962 -0.223721 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13238 0.85936 0.95453 0.88711 1.18840 1.12478 1.12936 0.42531 0.35109 0.36253 1.13254 0.85915 0.97741 0.84738 1.08791 1.15374 1.13297 0.35542 0.37802 0.31046 1.15929 0.83118 0.83026 0.77901 1.14849 1.01750 0.91689 0.45444 0.28343 0.15824 1.17438 0.81410 0.72742 0.55823 0.82335 0.88166 0.89053 -0.00810 0.02622 0.09631 1.17437 0.81405 0.73027 0.61941 0.87886 0.85230 0.86120 0.09540 0.11639 0.07612 1.17429 0.81426 0.72222 0.62953 0.88090 0.89527 0.88140 0.11304 0.14660 0.14649 1.17424 0.81430 0.72403 0.70360 0.89714 0.88859 0.92261 0.19518 0.17923 0.23599 1.17425 0.81435 0.72391 0.69330 0.88385 0.90222 0.91488 0.16648 0.20634 0.22734 1.17476 0.81376 0.81362 0.27200 0.79604 0.82322 0.78121 0.15984 0.15123 0.08607 0.51467 0.27079 0.51221 0.23672 0.51517 0.26633 0.51280 0.27523 0.51163 0.28482 0.50635 0.24512 0.51198 0.27427 0.51063 0.28068 0.51083 0.27155 0.51205 0.27262 0.49788 0.21288 0.50258 0.21851 0.47303 0.15002 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 O O N C C C C C C H H H H H H H H H H H H H -0.414849 -0.234993 -0.578727 0.015886 -0.218384 -0.404010 -0.734921 -0.706918 0.128251 0.214540 0.251066 0.218506 0.211968 0.203550 0.248533 0.213756 0.208689 0.217614 0.215334 0.289241 0.278913 0.376952 0.00000 1.03791250e-01 2.16140595e-02 -3.85017478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2638 0.0549 -0.9786 1.0150 -55.3765 -53.9508 -57.0705 -2.1915 -3.5864 -2.6512 0.0894 1.5151 -1.6046 -2.1915 -3.5864 -2.6512 30.2182 2.3337 8.1822 24.7920 -0.9659 -12.3969 7.3127 -3.4067 -7.9253 -12.8408 -1038.3096 -468.1097 -306.4140 17.1147 -23.0216 -1.3012 -18.4277 19.5260 -12.3977 -228.9915 -228.0365 -120.5950 -33.6571 -8.4644 -2.4332 0 -441.0821051 3.555E-9 5.132E-5 0.0664892,1.1264613,-1.1929504,-1.6293469,-2.6663641,-1.9711339 C01 [X(C6H13N1O2)] 0.1037913 0.0216141 -0.3850175 @ 0.000012123 0.000027836 -0.000060181 -0.000069219 -0.000058260 -0.000140581 0.000036168 0.000039549 0.000016350 0.000012412 0.000051709 -0.000008617 -0.000053149 -0.000097015 -0.000049782 -0.000019710 -0.000021271 -0.000031489 0.000074396 -0.000053707 -0.000036539 0.000017514 -0.000008413 -0.000040252 0.000104119 0.000162928 0.000235029 0.000008701 -0.000009768 0.000009562 0.000012678 -0.000015601 0.000039973 0.000010500 0.000022372 0.000004258 0.000004457 0.000009300 0.000014913 -0.000007516 0.000004742 0.000002481 -0.000030174 0.000003549 0.000056127 -0.000028322 -0.000027713 0.000023002 -0.000020236 -0.000010561 -0.000023834 0.000000774 0.000015260 0.000002910 -0.000014252 0.000000830 -0.000003217 -0.000003619 -0.000003071 0.000011037 -0.000021064 -0.000002548 0.000010731 -0.000026579 -0.000030148 -0.000031881 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000006306 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29260.inp" -scrdir="/scratch/" chk=000006306-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 000006306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000055 0.046476 0.014092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.642895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.4605448894 116 268 116 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321790 0.000000 3.711033 2.889707 0.000000 3.066408 3.462558 2.522317 0.000000 2.436066 2.494751 1.467458 1.573898 0.000000 3.887721 3.551835 3.007230 1.553488 2.583726 0.000000 4.330787 4.844254 3.057012 1.544300 2.536977 2.573450 0.000000 4.876795 4.868817 4.511382 2.591054 3.967874 1.544787 3.198680 0.000000 1.403290 1.251821 2.500132 2.544660 1.538939 3.119704 3.882942 4.415944 0.000000 2.637728 3.687123 3.438166 1.109536 2.169132 2.174632 2.176196 2.753644 2.650403 0.000000 2.544267 3.239752 2.102305 2.167617 1.105965 3.509082 2.654267 4.746631 2.141015 2.492844 0.000000 3.516069 2.799877 3.160015 2.191035 2.716663 1.109217 3.518013 2.169415 2.682607 2.577203 3.752611 0.000000 4.663383 3.927582 2.752834 2.180309 2.893476 1.108240 2.750067 2.180233 3.658529 3.084286 3.835865 1.778953 0.000000 4.333310 5.242924 3.495259 2.200230 2.810562 3.534802 1.106485 4.141665 4.135910 2.485894 2.466973 4.367377 3.801711 0.000000 4.929920 5.017394 2.678893 2.179206 2.733684 2.876032 1.104218 3.695080 4.214328 3.087350 2.923261 3.805873 2.610904 1.790445 0.000000 5.070874 5.644652 4.038742 2.201249 3.516538 2.791244 1.104262 2.845905 4.723928 2.576832 3.700614 3.848084 3.005863 1.783615 1.797141 0.000000 4.584226 4.976954 5.063946 2.845639 4.226412 2.198704 3.603101 1.106593 4.438786 2.553668 4.896355 2.545769 3.106960 4.349350 4.336874 3.237539 0.000000 5.628789 5.279851 5.120717 3.547363 4.766213 2.197176 4.189378 1.105436 5.064997 3.771698 5.651984 2.490506 2.533351 5.187045 4.522691 3.823559 1.786628 0.000000 5.558570 5.707364 4.850547 2.889257 4.386625 2.208042 2.923627 1.104938 5.123082 3.123980 5.017254 3.104275 2.541628 3.854285 3.386538 2.240788 1.786324 1.782293 0.000000 4.034292 2.640928 1.025976 2.899352 2.092124 2.842543 3.647270 4.359846 2.671289 3.823686 2.974538 2.768050 2.434666 4.282696 3.250402 4.486596 4.997335 4.764265 4.834619 0.000000 4.055489 3.222027 1.024495 3.407673 2.101615 4.024533 3.800752 5.529268 2.921452 4.227839 2.331867 4.106902 3.754625 4.019608 3.350755 4.845250 6.045896 6.141687 5.845547 1.689441 0.000000 0.996270 2.398905 4.449342 3.924765 3.304648 4.512843 5.271537 5.426831 1.972956 3.454290 3.492851 3.936637 5.310666 5.317822 5.861186 5.963457 5.049951 6.059788 6.219095 4.620311 4.746332 0.000000 C6H13NO2 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 0 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0104411 1.0616504 0.9519274 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= 3240 NPrTT= 16159 LenC2= 3155 LenP2D= 11278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.787436375818 -440.886355726865 -0.098919351047 -440.964771835434 -0.078416108569 -440.212891447175 0.751880388259 -441.003423856469 -0.790532409294 -441.079332205077 -0.075908348609 -441.081667495431 -0.002335290353 -441.082112407401 -0.000444911971 -441.082133375713 -0.000020968311 -441.082093628937 0.000039746776 -441.082093234929 0.000000394007 -441.082093804564 -0.000000569635 -441.082093836092 -0.000000031528 -441.082093850889 -0.000000014797 -441.082093851786 -0.000000000897 -441.082093851816 -0.000000000030 -441.082093851807 0.000000000009 -441.082093852 17 4.389169669390e+02 -1.997338808729e+03 6.338792030487e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24073598. IVT= 60550 IEndB= 60550 NGot= 402653184 MDV= 379564344 LenX= 379564344 LenY= 379550447 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24073510. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 9.15D+01 3.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 2.11D+01 6.54D-01. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 4.25D-02 3.11D-02. 66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 1.55D-05 4.80D-04. 28 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 9.79D-10 4.85D-06. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 5.40D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 295 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.370 -2.882 76.088 -1.265 -0.432 75.545 116.212 -8.815 116.070 -6.624 0.311 143.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.700S 2017-04-14T12:58:01.000+02:00 -18.81386 -18.77076 -13.97969 -10.03491 -9.94811 -9.90523 -9.88863 -9.88034 -9.87388 -1.01867 -0.93895 -0.81625 -0.72219 -0.66314 -0.63392 -0.57160 -0.54553 -0.49790 -0.46575 -0.44318 -0.42147 -0.40927 -0.39236 -0.38766 -0.36355 -0.35537 -0.34225 -0.32890 -0.32271 -0.31033 -0.28634 -0.28368 -0.27539 -0.27323 -0.23604 -0.18915 -0.05498 0.03319 0.05786 0.09561 0.10704 0.11188 0.12464 0.13537 0.13845 0.14855 0.15431 0.16101 0.17073 0.17943 0.18470 0.19581 0.19902 0.21853 0.22977 0.23131 0.24450 0.26494 0.28499 0.29539 0.30488 0.31057 0.31982 0.35412 0.36563 0.37662 0.40520 0.42068 0.42659 0.46214 0.46766 0.47131 0.49084 0.50968 0.51437 0.53129 0.56305 0.59106 0.62710 0.67531 0.69632 0.74358 0.75654 0.79855 0.81497 0.84664 0.89525 0.90995 0.95268 0.96390 0.97759 1.00437 1.05613 1.06406 1.07781 1.09867 1.11628 1.14374 1.15462 1.18865 1.22765 1.25816 1.33540 1.38514 1.43266 1.59858 1.70645 22.39661 22.52875 22.60775 22.63836 22.67337 22.67686 31.48089 41.45130 41.53624 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 O O N C C C C C C H H H H H H H H H H H H H -0.414832 -0.234974 -0.578705 0.015933 -0.218399 -0.404108 -0.734891 -0.706940 0.128207 0.214555 0.251065 0.218533 0.212000 0.203539 0.248508 0.213754 0.208706 0.217620 0.215345 0.289235 0.278897 0.376953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.037879 -0.234974 -0.010574 0.230489 0.032666 0.026425 -0.069090 -0.065270 0.128207 0.00000 1.24618395e-01 -1.76625999e-02 3.79035121e-01 8.23697649e+01 -2.88188619e+00 7.60880700e+01 -1.26510102e+00 -4.31543865e-01 7.55452437e+01 -18.6847 -0.0005 -0.0005 0.0006 13.2703 13.8479 42.0943 61.2170 76.3631 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 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