Gaussian 09 GINC-KIMIK2070 CBGUSER 000142436 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:13,14,11,12,7,9,8,4,5,6,10,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25OON2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s5;s2s3s8;s7;s9s11;s1;s2;s7;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19602.inp" -scrdir="/scratch/" chk=000142436.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142436 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R25 R26 1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 11 11 12 13 13 13 14 14 14 6 13 10 14 5 10 5 6 7 9 8 11 15 10 16 12 17 12 18 19 20 21 22 23 24 25 1.3647 1.4252 1.3702 1.4226 1.3464 1.3526 1.4106 1.4013 1.4052 1.3921 1.3875 1.3919 1.0873 1.38 1.0849 1.397 1.0885 1.3893 1.0856 1.086 1.0934 1.0944 1.0947 1.0952 1.0941 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 10 5 5 5 6 3 3 4 1 1 4 4 4 11 6 6 10 5 5 12 2 2 3 7 7 12 9 9 11 1 1 1 20 20 21 2 2 2 23 23 24 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 10 6 7 7 4 9 9 4 8 8 11 15 15 10 16 16 12 17 17 3 8 8 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 116.947 116.7437 118.2269 118.0799 120.336 121.5841 121.8462 120.0996 118.0542 121.5586 118.2392 120.2022 120.3985 121.4016 118.1989 117.5369 121.2415 121.2216 121.6272 119.7832 118.5896 116.8618 119.0302 124.108 119.574 120.2038 120.2222 120.01 119.9178 120.0722 108.243 111.148 110.2951 108.5866 108.5738 109.9237 111.0232 107.9123 111.0226 107.9266 110.8743 107.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 14 14 10 10 10 10 10 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 1 1 4 4 4 4 15 15 6 6 16 16 5 5 17 17 7 7 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 13 13 13 10 10 14 14 14 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 4 8 20 21 22 3 8 23 24 25 4 9 2 8 3 9 3 9 1 8 1 8 11 15 11 15 12 17 12 17 10 16 10 16 12 18 12 18 2 3 2 3 11 19 11 19 9 19 9 19 -89.9917 90.0497 175.868 56.7017 -65.4806 -0.0032 179.9991 -61.9081 -179.9924 61.9166 -0.0046 179.9958 179.989 -0.0135 0.0212 -179.9792 -179.9883 0.0113 -179.9785 -0.0207 0.0311 179.989 0.007 179.6303 179.9971 -0.3796 179.9904 0.0011 -0.0092 -179.9985 179.9635 0.0309 0.0043 -179.9283 -0.0276 179.9111 -179.6627 0.276 -179.989 0.0136 -0.0564 179.9462 -0.0113 -179.9746 179.9782 0.0149 0.0296 179.9929 -179.9091 0.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 29247 LenC2= 5301 LenP2D= 18304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.93D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.01373 0.01393 0.01933 0.02052 0.02088 0.02111 0.02124 0.02156 0.02158 0.02183 0.02193 0.02214 0.02227 0.02238 0.02309 0.02345 0.02882 0.10169 0.10333 0.10686 0.10800 0.12663 0.15852 0.15912 0.15997 0.15999 0.15999 0.16014 0.16044 0.16119 0.16290 0.17734 0.21195 0.22053 0.22734 0.23781 0.24581 0.24889 0.25023 0.25049 0.28376 0.30603 0.34220 0.34253 0.34310 0.34361 0.34456 0.34866 0.35015 0.35162 0.35318 0.35403 0.35511 0.37205 0.40573 0.41784 0.43018 0.44237 0.44929 0.45738 0.46666 0.46990 0.47789 0.50353 0.51810 0.53784 0.56863 2.01452 RFO step: Lambda=-8.04434866D-06. 1 2 0.00067663 0.00000052 0.00000179 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.66926 2.79211 2.62462 2.79216 2.63059 2.52727 2.73537 2.73112 2.69800 2.70056 2.62432 2.64429 2.06929 2.71601 2.06312 2.64511 2.06796 2.70107 2.06980 2.07067 2.07931 2.09274 2.09184 2.08483 2.07838 2.08486 1.99664 2.03080 2.05156 2.04190 2.09069 2.15050 2.13726 2.07296 2.07295 2.08620 2.09653 2.09977 2.09844 2.07107 2.11340 2.05525 2.12759 2.10030 2.10213 2.05587 2.12517 2.09605 2.00672 2.18039 2.09671 2.09719 2.08925 2.10523 2.09132 2.08661 1.84338 1.93980 1.93073 1.92040 1.91876 1.91001 1.92915 1.82138 1.92984 1.94191 1.89895 1.94219 -1.55479 1.62651 3.11653 1.03430 -1.09122 -0.00753 3.14075 -1.05022 -3.13954 1.05364 0.00417 -3.13109 3.13243 -0.01655 0.01423 -3.13369 -3.11346 0.02180 -3.12327 -0.02146 0.00391 3.10572 -0.02069 3.09585 3.13570 -0.03094 3.12762 -0.00809 -0.00788 3.13960 3.11238 -0.01862 0.01081 -3.12019 0.00543 3.13692 -3.11050 0.02099 -3.13944 0.00920 -0.00827 3.14037 -0.00736 -3.13967 3.12811 -0.00420 0.00878 3.14112 -3.12276 0.00958 -0.00004 0.00012 -0.00003 -0.00009 -0.00007 -0.00001 0.00016 0.00011 0.00003 0.00003 0.00003 -0.00004 0.00000 -0.00010 0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00001 -0.00002 -0.00010 -0.00002 0.00002 -0.00001 0.00002 0.00039 0.00004 -0.00001 -0.00012 -0.00007 0.00019 0.00007 -0.00004 -0.00003 0.00014 -0.00014 0.00000 0.00006 0.00001 -0.00007 0.00004 -0.00005 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00006 0.00000 0.00003 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00000 -0.00026 -0.00022 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00002 0.00001 -0.00004 -0.00002 -0.00007 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00046 -0.00099 0.00020 -0.00007 -0.00002 0.00035 -0.00022 -0.00006 0.00030 -0.00004 0.00051 0.00028 0.00005 -0.00001 0.00018 0.00034 0.00004 0.00032 0.00013 0.00001 0.00020 0.00016 0.00022 -0.00008 0.00053 -0.00009 -0.00006 0.00097 0.00027 0.00031 0.00019 -0.00050 -0.00015 -0.00004 0.00019 0.00044 -0.00019 -0.00025 -0.00030 0.00075 -0.00045 0.00016 0.00003 -0.00019 -0.00015 0.00022 -0.00008 0.00015 0.00018 -0.00032 0.00011 -0.00014 0.00002 -0.00004 0.00005 -0.00001 -0.00033 0.00035 0.00007 -0.00024 -0.00022 0.00034 0.00003 0.00033 -0.00004 -0.00040 0.00042 -0.00036 0.00617 0.00617 -0.00581 -0.00551 -0.00623 0.00066 0.00015 -0.00052 -0.00025 0.00001 0.00042 -0.00015 -0.00080 -0.00022 -0.00044 0.00013 -0.00043 0.00014 0.00026 0.00027 0.00026 0.00026 0.00057 0.00018 0.00058 0.00019 -0.00017 0.00052 -0.00071 -0.00002 -0.00008 -0.00033 -0.00009 -0.00034 -0.00071 -0.00078 -0.00032 -0.00040 0.00060 0.00005 0.00084 0.00029 0.00059 0.00075 -0.00013 0.00003 0.00012 -0.00003 0.00020 0.00005 0.00067 0.00142 -0.00020 0.00020 0.00003 -0.00034 0.00017 0.00001 -0.00027 -0.00010 -0.00050 -0.00020 -0.00008 -0.00004 -0.00018 -0.00025 -0.00005 -0.00043 -0.00013 -0.00002 -0.00020 -0.00025 -0.00030 0.00003 -0.00049 0.00004 -0.00028 -0.00104 -0.00025 -0.00024 -0.00021 0.00045 0.00009 0.00005 -0.00014 -0.00015 -0.00008 0.00023 0.00028 -0.00047 0.00019 -0.00017 0.00004 0.00013 0.00015 0.00002 -0.00017 -0.00019 -0.00014 0.00033 -0.00010 0.00005 0.00005 0.00001 -0.00013 0.00011 0.00027 -0.00037 -0.00024 0.00025 0.00026 -0.00015 -0.00009 -0.00039 -0.00002 0.00033 -0.00011 0.00028 -0.00582 -0.00570 0.00729 0.00703 0.00764 -0.00064 -0.00004 0.00043 0.00031 0.00021 -0.00029 0.00042 0.00069 0.00002 0.00059 -0.00013 0.00079 0.00007 -0.00051 -0.00064 -0.00072 -0.00085 -0.00074 -0.00050 -0.00052 -0.00028 -0.00009 -0.00069 0.00060 0.00000 0.00027 0.00030 0.00040 0.00044 0.00072 0.00076 0.00048 0.00052 -0.00072 -0.00008 -0.00075 -0.00011 -0.00064 -0.00066 -0.00001 -0.00004 -0.00003 -0.00001 -0.00007 -0.00005 0.00021 0.00043 0.00000 0.00013 0.00001 0.00001 -0.00005 -0.00005 0.00003 -0.00014 0.00002 0.00008 -0.00003 -0.00005 0.00000 0.00009 -0.00001 -0.00011 0.00000 -0.00001 0.00000 -0.00009 -0.00008 -0.00005 0.00004 -0.00005 -0.00034 -0.00006 0.00002 0.00007 -0.00002 -0.00005 -0.00006 0.00001 0.00005 0.00029 -0.00027 -0.00003 -0.00003 0.00028 -0.00026 -0.00001 0.00006 -0.00005 0.00001 0.00024 -0.00025 -0.00004 0.00004 0.00000 0.00001 -0.00009 0.00008 -0.00002 -0.00008 0.00010 -0.00006 -0.00002 -0.00017 0.00001 0.00004 0.00019 -0.00005 -0.00007 -0.00006 -0.00007 0.00031 -0.00008 0.00035 0.00047 0.00148 0.00152 0.00141 0.00003 0.00011 -0.00009 0.00006 0.00022 0.00012 0.00028 -0.00010 -0.00019 0.00015 0.00000 0.00037 0.00021 -0.00024 -0.00037 -0.00046 -0.00059 -0.00016 -0.00032 0.00006 -0.00009 -0.00026 -0.00017 -0.00011 -0.00002 0.00019 -0.00002 0.00031 0.00010 0.00001 -0.00002 0.00016 0.00013 -0.00011 -0.00002 0.00009 0.00018 -0.00004 0.00009 -0.00014 -0.00001 0.00010 -0.00003 0.00013 0.00000 2.66947 2.79254 2.62462 2.79228 2.63060 2.52728 2.73532 2.73107 2.69803 2.70041 2.62434 2.64437 2.06925 2.71596 2.06312 2.64520 2.06795 2.70096 2.06980 2.07065 2.07931 2.09266 2.09177 2.08478 2.07842 2.08481 1.99630 2.03074 2.05158 2.04197 2.09067 2.15045 2.13720 2.07297 2.07300 2.08649 2.09626 2.09974 2.09841 2.07135 2.11315 2.05524 2.12765 2.10025 2.10214 2.05611 2.12492 2.09601 2.00676 2.18039 2.09672 2.09710 2.08932 2.10521 2.09124 2.08671 1.84332 1.93978 1.93055 1.92040 1.91880 1.91019 1.92910 1.82131 1.92978 1.94184 1.89926 1.94211 -1.55445 1.62698 3.11801 1.03582 -1.08981 -0.00750 3.14086 -1.05031 -3.13948 1.05386 0.00429 -3.13082 3.13233 -0.01674 0.01439 -3.13369 -3.11309 0.02201 -3.12351 -0.02183 0.00345 3.10512 -0.02085 3.09554 3.13577 -0.03103 3.12736 -0.00826 -0.00799 3.13958 3.11257 -0.01864 0.01112 -3.12009 0.00543 3.13689 -3.11034 0.02112 -3.13956 0.00917 -0.00818 3.14056 -0.00741 -3.13958 3.12797 -0.00421 0.00888 3.14108 -3.12263 0.00958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000066 0.003599 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078024e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 11 11 12 13 13 13 14 14 14 6 13 10 14 5 10 5 6 7 9 8 11 15 10 16 12 17 12 18 19 20 21 22 23 24 25 1.4125 1.4775 1.3889 1.4775 1.3921 1.3374 1.4475 1.4452 1.4277 1.4291 1.3887 1.3993 1.095 1.4373 1.0918 1.3997 1.0943 1.4293 1.0953 1.0957 1.1003 1.1074 1.107 1.1032 1.0998 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A40 A41 A42 6 10 5 5 5 6 3 3 4 1 1 4 4 4 11 6 6 10 5 5 12 2 2 3 7 7 12 9 9 11 1 1 1 20 20 21 2 2 2 23 23 24 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 10 6 7 7 4 9 9 4 8 8 11 15 15 10 16 16 12 17 17 3 8 8 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 114.3992 116.3562 117.546 116.9924 119.7879 123.2145 122.4558 118.7718 118.7714 119.5307 120.1222 120.3078 120.2316 118.6635 121.089 117.7569 121.9018 120.3385 120.4432 117.7924 121.7635 120.095 114.9768 124.927 120.1324 120.1601 119.7051 120.6206 119.8236 119.5537 105.6177 111.1423 110.6226 110.0306 109.9368 109.4352 110.5323 104.3571 110.5719 111.2632 108.802 111.2793 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 6 6 6 14 14 10 10 10 10 10 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 1 1 4 4 4 4 15 15 6 6 16 16 5 5 17 17 7 7 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 13 13 13 10 10 14 14 14 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 4 8 20 21 22 3 8 23 24 25 4 9 2 8 3 9 3 9 1 8 1 8 11 15 11 15 12 17 12 17 10 16 10 16 12 18 12 18 2 3 2 3 11 19 11 19 9 19 9 -89.083 93.1921 178.5638 59.2612 -62.5223 -0.4312 179.9516 -60.1731 -179.8825 60.3689 0.2388 -179.3984 179.4752 -0.948 0.8156 -179.5473 -178.3881 1.249 -178.9499 -1.2294 0.224 177.9445 -1.1855 177.3794 179.6627 -1.7725 179.1992 -0.4635 -0.4515 179.8859 178.3264 -1.0668 0.6194 -178.7738 0.3109 179.7322 -178.2187 1.2027 -179.8769 0.527 -0.4738 179.9301 -0.4218 -179.8898 179.2272 -0.2408 0.5033 179.9727 -178.9208 -DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 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24 H 1S 2S 25 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 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 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|24 H 1S|2S|25 H 1S|2S 1.13215 0.85961 0.92963 0.88888 1.31108 1.07117 1.10897 0.42453 0.22457 0.32829 1.13224 0.85945 0.94233 0.87348 1.04361 1.13479 1.28984 0.21941 0.27055 0.46356 1.15959 0.83041 0.87387 0.73684 0.98667 1.09286 0.90090 -0.02405 0.17767 0.31186 1.17420 0.81373 0.75586 0.39339 0.94052 0.92457 0.81450 -0.12306 -0.12072 0.21802 1.17427 0.81376 0.77034 0.31785 0.88759 0.95436 0.79638 0.12184 0.02134 0.20157 1.17438 0.81385 0.77533 0.25700 0.93637 0.83262 0.79546 -0.03849 -0.08504 0.19186 1.17433 0.81400 0.75170 0.54503 0.92472 0.94965 0.76010 0.07211 0.14003 0.23757 1.17422 0.81402 0.74624 0.53139 0.93305 0.93718 0.81346 0.08140 0.19835 0.24162 1.17434 0.81400 0.75450 0.52059 0.93218 0.93951 0.76464 0.01743 0.17254 0.23251 1.17438 0.81402 0.78655 0.23424 0.79915 0.94058 0.81170 -0.01961 0.13231 0.19658 1.17435 0.81410 0.75342 0.52160 0.94848 0.92185 0.76544 0.16411 -0.04012 0.24212 1.17439 0.81410 0.75724 0.52148 0.93150 0.94107 0.75124 0.01095 0.08493 0.23850 1.17430 0.81432 0.74823 0.67561 0.96555 0.90959 0.78612 0.19428 0.16452 0.10507 1.17428 0.81431 0.75185 0.65567 0.92691 0.75747 0.98073 0.18615 0.07723 0.20539 0.51782 0.22756 0.51026 0.21422 0.51630 0.22512 0.52058 0.24333 0.52017 0.24344 0.51664 0.24384 0.51854 0.25587 0.51849 0.25570 0.51410 0.25104 0.51767 0.25349 0.51424 0.25257 1.0856 0.5235 1.6588 2.0504 -72.4233 -72.0169 -84.3929 3.3053 1.1253 4.5046 3.8544 4.2608 -8.1152 3.3053 1.1253 4.5046 7.1300 8.2965 -5.5308 11.5280 -22.6620 1.1201 -5.3590 1.0854 15.4500 4.3493 -1902.9633 -1319.8877 -143.3495 44.6006 -15.7289 -29.7318 27.0474 -2.5033 -9.3078 -531.9316 -394.8055 -281.7120 -5.8824 17.8037 1.3088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:13,14,11,12,7,9,8,4,5,6,10,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25OON2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s5;s2s3s8;s7;s9s11;s1;s2;s7;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.810688 0.000000 4.265073 2.362283 0.000000 2.469073 4.174913 2.489123 0.000000 3.765000 3.619800 1.392050 1.447497 0.000000 1.412511 3.649822 2.852797 1.445247 2.466369 0.000000 2.923736 5.601349 3.775834 1.427719 2.487365 2.527388 0.000000 2.427468 2.383374 2.460739 2.458255 2.804642 1.388732 3.781595 0.000000 4.943255 4.790078 2.427979 2.475636 1.429073 3.774273 2.844772 4.233711 0.000000 3.724632 1.388888 1.337375 2.787563 2.334158 2.419376 4.213306 1.437250 3.636887 0.000000 4.322265 6.388855 4.243394 2.451164 2.851871 3.794291 1.399300 4.908583 2.457720 5.024340 0.000000 5.160878 6.044845 3.711661 2.835692 2.455310 4.279591 2.451357 5.087135 1.399731 4.789089 1.429345 0.000000 1.477523 5.557849 5.074248 3.289236 4.552949 2.429511 3.522164 3.291001 5.640886 4.544703 4.836146 5.753137 0.000000 6.128954 1.477545 2.720589 5.050559 4.112445 4.854947 6.427844 3.732517 4.949321 2.436031 6.962445 6.323215 6.871283 0.000000 2.581606 6.226472 4.658859 2.176521 3.471712 2.756043 1.095019 4.134819 3.939339 4.866743 2.177046 3.452449 3.042174 7.206941 0.000000 2.690832 2.594588 3.426827 3.462858 3.894947 2.173242 4.693251 1.091757 5.323883 2.200631 5.904728 6.164278 3.413467 4.067576 4.873760 0.000000 5.893372 4.876651 2.621512 3.457203 2.167521 4.632048 3.938878 4.842538 1.094320 3.952738 3.460937 2.183908 6.595106 4.702043 5.033254 5.904061 0.000000 4.985960 7.471174 5.338266 3.446072 3.947000 4.689864 2.167429 5.893127 3.443404 6.099552 1.095289 2.189578 5.377058 8.056656 2.515121 6.845569 4.361590 0.000000 6.233071 6.951368 4.590597 3.931391 3.447666 5.375316 3.438204 6.154905 2.164596 5.758736 2.188314 1.095749 6.780061 7.071299 4.353138 7.238013 2.520830 2.512583 0.000000 2.066192 6.491466 6.089826 4.179123 5.523962 3.325619 4.191786 4.188610 6.569945 5.520394 5.489537 6.553755 1.100324 7.852447 3.468543 4.158274 7.563883 5.875335 7.552472 0.000000 2.142389 5.921224 5.055185 3.102897 4.332056 2.723453 3.057004 3.756663 5.214157 4.791711 4.210509 5.162188 1.107433 7.102689 2.620363 4.124345 6.189692 4.671798 6.122006 1.808831 0.000000 2.135543 5.177228 5.082690 3.784188 4.831927 2.739555 4.309343 3.149637 6.020166 4.371031 5.592919 6.332813 1.106956 6.512288 4.012338 3.048133 6.871350 6.233243 7.371862 1.807403 1.807639 0.000000 6.367218 2.131608 2.694159 5.060588 4.002020 5.054361 6.364587 4.078721 4.664722 2.737333 6.772017 6.034245 7.280124 1.103244 7.199355 4.541469 4.317749 7.847885 6.709505 8.239614 7.486327 7.071342 0.000000 6.859568 2.049068 3.791769 6.035463 5.181879 5.677853 7.436889 4.432327 6.049121 3.307282 8.033052 7.421588 7.563585 1.099831 8.162273 4.528994 5.781540 9.127943 8.169119 8.504391 7.886859 7.096294 1.818475 0.000000 6.380528 2.132115 2.691523 5.070089 4.006613 5.057841 6.385908 4.080779 4.671002 2.739340 6.793886 6.048337 6.957459 1.103261 7.232051 4.546106 4.318444 7.876333 6.723842 8.000406 7.034057 6.576998 1.794134 1.818663 0.000000 0.8935875 0.6004875 0.3697657 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 29247 LenC2= 5286 LenP2D= 18160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.924392561505 -629.976758337809 -0.052365776304 -630.082735584479 -0.105977246670 -630.088296900548 -0.005561316069 -630.118902355148 -0.030605454599 -630.120785899930 -0.001883544782 -630.120996080510 -0.000210180580 -630.121014556235 -0.000018475725 -630.121017554925 -0.000002998690 -630.120968097901 0.000049457024 -630.120968272163 -0.000000174263 -630.120968305449 -0.000000033285 -630.120968436012 -0.000000130563 -630.120968443539 -0.000000007527 -630.120968444144 -0.000000000604 -630.120968444166 -0.000000000022 -630.120968444191 -0.000000000025 -630.120968444192 -0.000000000001 -630.120968444 18 6.281681636296e+02 -3.189381116717e+03 1.071442017920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27118779e-01 2.05953596e-01 6.52629413e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014580827 0.014103596 -0.027804086 -0.005453243 0.030276009 -0.003312755 -0.034515127 0.001958886 0.000972479 0.021527841 0.009491700 -0.001814515 0.002173190 0.000754208 -0.000652738 -0.028419019 0.006035000 0.003061039 0.020261757 -0.000055326 -0.000078177 0.007250898 0.028991946 -0.003573574 0.015860075 -0.033169651 0.003482998 -0.004046830 -0.049407067 0.004592942 0.013640465 0.019913646 -0.002289332 -0.015058050 -0.019831517 0.002754178 0.004531718 0.011022073 0.013233259 -0.015734742 -0.020518886 0.002799148 -0.001693936 0.006737079 -0.001960757 -0.002367318 0.004163742 -0.000790711 -0.005672359 -0.001624506 0.000230531 0.006609227 0.000669817 -0.000365621 0.002274747 -0.006081737 0.000609179 0.002138258 0.003567295 -0.003967312 0.004296928 -0.004314320 0.007458118 -0.006415373 0.002169362 0.006940279 0.004690184 -0.006182680 -0.001171877 -0.005229713 0.007174923 -0.000708150 0.004769592 -0.005843591 0.002355456 0.049407067 0.013034507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.134076112183 -630.137803332678 -0.003727220496 -630.137709250208 0.000094082471 -630.137859777329 -0.000150527121 -630.137860878540 -0.000001101211 -630.137863354751 -0.000002476211 -630.137863828854 -0.000000474103 -630.137863995020 -0.000000166166 -630.137863936438 0.000000058582 -630.137864071151 -0.000000134713 -630.137864075053 -0.000000003903 -630.137864075141 -0.000000000088 -630.137864075184 -0.000000000043 -630.137864075180 0.000000000003 -630.137864075 14 6.271109130314e+02 -3.155280611601e+03 1.055126368020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -18.796180 -18.786333 -13.994681 -9.995615 -9.976928 -9.952530 -9.947761 -9.940817 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0.696420 0.738885 0.770206 0.777903 0.819809 0.825804 0.840127 0.862266 0.877244 0.890737 0.917930 0.933741 0.963308 0.967657 0.987115 1.000903 1.031631 1.060639 1.064226 1.070856 1.088739 1.098119 1.137302 1.148349 1.157706 1.183718 1.217904 1.231719 1.311449 1.369950 1.463681 1.484907 1.705371 1.785456 22.263671 22.468894 22.507896 22.514717 22.524955 22.573612 22.596738 22.675041 22.683523 22.734043 22.777055 31.563454 41.535207 41.565159 29.116196 29.117483 22.045156 15.956169 15.955922 15.958760 15.954248 15.958435 15.952349 15.952848 15.956043 15.954415 15.955885 15.954341 2.485875 2.510698 1.936826 1.599083 1.736874 1.707774 1.664093 1.662980 1.641340 1.589049 1.698256 1.605078 1.354336 1.702845 1.459846 1.526937 1.234916 1.420021 1.431276 1.292969 1.173931 1.363365 1.279096 1.350586 1.116505 1.522403 1.421297 1.186830 1.590783 2.182597 1.507042 1.565269 2.284281 1.863956 1.456322 1.641876 1.609716 1.569622 1.624690 1.914672 1.926036 1.899880 1.290052 1.380530 1.196218 1.516279 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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 24 H 1S 2S 25 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 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 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|24 H 1S|2S|25 H 1S|2S 1.13232 0.85944 0.94036 0.91327 1.29293 1.05904 1.07820 0.42935 0.25582 0.33777 1.13235 0.85933 0.94832 0.89649 1.02024 1.11907 1.28694 0.22344 0.30046 0.47244 1.15965 0.83039 0.87534 0.75179 0.96239 1.09533 0.89970 -0.01869 0.18236 0.31409 1.17430 0.81381 0.75147 0.45080 0.92424 0.90058 0.80177 -0.12765 -0.15528 0.22544 1.17438 0.81383 0.76400 0.40661 0.85807 0.93426 0.78423 0.09855 0.01531 0.21272 1.17447 0.81388 0.77290 0.31102 0.92695 0.80756 0.78698 -0.04332 -0.06934 0.19922 1.17437 0.81403 0.75207 0.55491 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-0.309534 0.102493 -0.257188 -0.221301 -0.523350 -0.512973 0.254616 0.271500 0.257758 0.229223 0.230041 0.238722 0.227679 0.227167 0.237898 0.228486 0.236561 0.00000 3.28621948e-01 1.01897535e-01 6.81872958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8353 0.2590 1.7331 1.9413 -70.8207 -72.1655 -85.0111 3.8303 1.0503 4.8257 5.1784 3.8336 -9.0120 3.8303 1.0503 4.8257 -1.1990 7.0791 -5.7331 11.1271 -24.2155 0.3488 -5.8047 1.8174 17.0963 4.4562 -1946.7602 -1365.6547 -148.9896 41.6066 -20.7249 -32.5680 32.3227 -5.1973 -6.5098 -549.9653 -413.7805 -290.5054 -5.4889 18.5311 -0.2638 0 -630.1378641 6.679E-9 7.205E-5 3.8500071,2.8502124,-6.7002195,2.8477518,0.7808767,3.5878037 C01 [X(C11H11N1O2)] 0.3286219 0.1018975 0.681873 @ 0.000070044 -0.000235261 0.000089591 0.000010339 -0.000102457 0.000030630 0.000062314 -0.000038720 0.000012314 0.000203355 0.000162469 -0.000061251 -0.000235628 -0.000055801 0.000007059 -0.000060756 0.000067257 -0.000006657 -0.000019980 -0.000141273 0.000017055 -0.000090807 -0.000085271 -0.000000281 0.000101429 -0.000003320 0.000008796 0.000019325 0.000086251 -0.000056767 0.000002295 0.000003988 -0.000018261 -0.000021248 0.000049537 -0.000003367 0.000006482 0.000194749 0.000086988 -0.000035126 0.000172919 -0.000023102 0.000029516 -0.000027846 -0.000051828 0.000014494 0.000016737 0.000007282 -0.000008580 0.000001398 -0.000001926 -0.000002318 0.000011355 0.000000510 -0.000002594 -0.000010700 0.000003934 -0.000036665 -0.000011566 -0.000037805 -0.000086711 0.000069332 -0.000024435 0.000016227 -0.000026927 0.000007181 0.000028203 -0.000041412 0.000012481 0.000012414 -0.000012968 0.000002256 0.000023977 -0.000042470 -0.000000397 178.12319999999994 AuxInfo=1/0/N:13,14,11,12,7,9,8,4,5,6,10,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25OON2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s5;s2s3s8;s7;s9s11;s1;s2;s7;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000142436 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:13,14,11,12,7,9,8,4,5,6,10,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25OON2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s5;s2s3s8;s7;s9s11;s1;s2;s7;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20158.inp" -scrdir="/scratch/" chk=000142436-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 000142436 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000309 0.000082 0.104588 0.031177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.642116e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.9054632717 162 380 162 50 50 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:13,14,11,12,7,9,8,4,5,6,10,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25OON2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s5;s2s3s8;s7;s9s11;s1;s2;s7;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.810688 0.000000 4.265073 2.362283 0.000000 2.469073 4.174913 2.489122 0.000000 3.765000 3.619800 1.392050 1.447496 0.000000 1.412512 3.649822 2.852796 1.445246 2.466369 0.000000 2.923736 5.601349 3.775834 1.427719 2.487365 2.527387 0.000000 2.427468 2.383375 2.460739 2.458255 2.804642 1.388732 3.781595 0.000000 4.943255 4.790078 2.427979 2.475636 1.429073 3.774272 2.844772 4.233711 0.000000 3.724633 1.388888 1.337375 2.787563 2.334158 2.419376 4.213306 1.437251 3.636887 0.000000 4.322265 6.388856 4.243394 2.451164 2.851872 3.794291 1.399300 4.908584 2.457720 5.024341 0.000000 5.160877 6.044845 3.711661 2.835692 2.455310 4.279590 2.451356 5.087135 1.399730 4.789089 1.429345 0.000000 1.477523 5.557849 5.074248 3.289236 4.552948 2.429511 3.522165 3.291001 5.640886 4.544703 4.836146 5.753137 0.000000 6.128954 1.477545 2.720590 5.050559 4.112444 4.854947 6.427844 3.732517 4.949321 2.436031 6.962446 6.323215 6.871282 0.000000 2.581606 6.226472 4.658859 2.176522 3.471712 2.756043 1.095019 4.134820 3.939339 4.866744 2.177045 3.452448 3.042175 7.206941 0.000000 2.690832 2.594588 3.426827 3.462859 3.894947 2.173243 4.693251 1.091757 5.323883 2.200632 5.904729 6.164279 3.413467 4.067577 4.873761 0.000000 5.893372 4.876652 2.621513 3.457204 2.167522 4.632048 3.938878 4.842539 1.094321 3.952738 3.460938 2.183909 6.595107 4.702044 5.033255 5.904062 0.000000 4.985960 7.471175 5.338266 3.446073 3.947001 4.689864 2.167429 5.893128 3.443404 6.099553 1.095289 2.189578 5.377059 8.056656 2.515121 6.845570 4.361591 0.000000 6.233071 6.951368 4.590597 3.931391 3.447667 5.375315 3.438204 6.154905 2.164596 5.758736 2.188314 1.095749 6.780061 7.071299 4.353137 7.238014 2.520831 2.512583 0.000000 2.066191 6.491466 6.089826 4.179123 5.523961 3.325619 4.191786 4.188610 6.569945 5.520395 5.489537 6.553755 1.100324 7.852447 3.468543 4.158274 7.563884 5.875335 7.552472 0.000000 2.142389 5.921225 5.055184 3.102897 4.332056 2.723453 3.057004 3.756663 5.214156 4.791712 4.210509 5.162188 1.107433 7.102689 2.620363 4.124346 6.189693 4.671798 6.122006 1.808831 0.000000 2.135542 5.177228 5.082689 3.784187 4.831926 2.739555 4.309343 3.149637 6.020165 4.371030 5.592919 6.332813 1.106956 6.512287 4.012338 3.048133 6.871350 6.233243 7.371861 1.807404 1.807640 0.000000 6.367219 2.131608 2.694160 5.060588 4.002020 5.054362 6.364588 4.078722 4.664723 2.737333 6.772018 6.034245 7.280124 1.103245 7.199356 4.541470 4.317749 7.847886 6.709506 8.239615 7.486327 7.071342 0.000000 6.859569 2.049069 3.791770 6.035463 5.181879 5.677853 7.436889 4.432328 6.049121 3.307283 8.033053 7.421589 7.563585 1.099831 8.162274 4.528994 5.781541 9.127944 8.169119 8.504392 7.886860 7.096294 1.818475 0.000000 6.380528 2.132115 2.691523 5.070088 4.006613 5.057841 6.385908 4.080780 4.671003 2.739340 6.793887 6.048337 6.957459 1.103261 7.232051 4.546106 4.318445 7.876334 6.723842 8.000406 7.034057 6.576997 1.794134 1.818663 0.000000 C11H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:13,14,11,12,7,9,8,4,5,6,10,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25OON2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s1s4;s4;s6;s5;s2s3s8;s7;s9s11;s1;s2;s7;s8;s9;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8935876 0.6004875 0.3697657 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= 29247 LenC2= 5286 LenP2D= 18160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.957636477407 -629.999367406827 -0.041730929420 -630.104374611716 -0.105007204889 -630.113490575303 -0.009115963587 -630.135583290766 -0.022092715463 -630.137520839180 -0.001937548414 -630.137744331450 -0.000223492270 -630.137755094853 -0.000010763404 -630.137757270221 -0.000002175367 -630.137842654438 -0.000085384218 -630.137842716985 -0.000000062547 -630.137842813179 -0.000000096193 -630.137842914872 -0.000000101693 -630.137842922528 -0.000000007656 -630.137842922942 -0.000000000414 -630.137842922982 -0.000000000040 -630.137842923004 -0.000000000023 -630.137842922988 0.000000000016 -630.137842923 18 6.271110104997e+02 -3.155280859521e+03 1.055126542827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.18D-15 1.28D-09 XBig12= 4.91D+02 1.47D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.28D+02 2.12D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 7.58D-01 8.10D-02. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 2.74D-04 1.68D-03. 54 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 2.56D-08 1.67D-05. 6 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 3.78D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.13D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.176 -14.356 156.247 -1.317 -5.069 64.131 386.065 -47.977 317.493 -5.982 -23.510 101.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1030.200S 2017-07-17T21:15:40.000+02:00 -18.79617 -18.78633 -13.99469 -9.99561 -9.97692 -9.95253 -9.94776 -9.94081 -9.92306 -9.91594 -9.91273 -9.91214 -9.91061 -9.90635 -0.97927 -0.96333 -0.86274 -0.77274 -0.73551 -0.68986 -0.67619 -0.64878 -0.63372 -0.57748 -0.55992 -0.53331 -0.48846 -0.48155 -0.46762 -0.43435 -0.41687 -0.41337 -0.41022 -0.40629 -0.39977 -0.38829 -0.37469 -0.37184 -0.36434 -0.32476 -0.32199 -0.32016 -0.30886 -0.29182 -0.26555 -0.25882 -0.23067 -0.21886 -0.21493 -0.20139 -0.07912 -0.04582 -0.01769 0.03354 0.04676 0.05422 0.09187 0.10180 0.11336 0.11637 0.13020 0.13406 0.14352 0.14749 0.15270 0.16465 0.17429 0.17960 0.18121 0.19353 0.19682 0.20725 0.21715 0.22474 0.23496 0.24038 0.25532 0.25828 0.26973 0.27515 0.27997 0.28804 0.30093 0.30204 0.32503 0.33013 0.33824 0.34866 0.35285 0.35598 0.36172 0.37962 0.38408 0.38798 0.39925 0.40615 0.41667 0.42526 0.43479 0.44619 0.45127 0.46490 0.48573 0.50272 0.52177 0.54735 0.56624 0.57351 0.60259 0.61960 0.62690 0.66081 0.67745 0.68341 0.69642 0.73889 0.77019 0.77789 0.81980 0.82579 0.84011 0.86227 0.87725 0.89075 0.91793 0.93374 0.96333 0.96766 0.98712 1.00091 1.03161 1.06064 1.06423 1.07086 1.08874 1.09812 1.13730 1.14834 1.15771 1.18374 1.21791 1.23171 1.31145 1.36996 1.46365 1.48490 1.70538 1.78548 22.26367 22.46890 22.50790 22.51472 22.52496 22.57362 22.59674 22.67504 22.68353 22.73405 22.77706 31.56345 41.53521 41.56517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C H H H H H H H H H H H -0.298552 -0.259088 -0.052398 0.240605 -0.061920 0.319773 -0.361978 -0.444269 -0.309522 0.102563 -0.257257 -0.221261 -0.523274 -0.512969 0.254607 0.271503 0.257745 0.229233 0.230015 0.238696 0.227647 0.227166 0.237900 0.228474 0.236562 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 O O N C C C C C C C C C C C -0.298552 -0.259088 -0.052398 0.240605 -0.061920 0.319773 -0.107371 -0.172766 -0.051777 0.102563 -0.028024 0.008754 0.170234 0.189968 0.00000 3.44741900e-01 5.83664493e-02 6.79136789e-01 1.90176363e+02 -1.43559971e+01 1.56246624e+02 -1.31739402e+00 -5.06908538e+00 6.41308005e+01 -44.6755 -10.0107 -9.2718 -6.3183 -0.0004 -0.0003 0.0003 84.1836 103.4766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.2800 84.1827 103.4766 136.4176 146.7297 166.0284 177.2965 193.1759 259.0498 289.4489 326.8356 362.5034 427.3560 442.9376 500.1706 522.9162 541.2425 585.3772 650.0039 663.6611 680.6562 737.2943 777.3935 785.7286 840.4293 874.5978 884.0785 893.5645 941.8868 966.6133 993.9449 995.8787 1021.9002 1061.1014 1108.6546 1113.1405 1120.4211 1147.7615 1150.5501 1157.2002 1167.7018 1242.3046 1285.0834 1319.9614 1346.0579 1401.4668 1410.0233 1424.2885 1440.5667 1447.3309 1458.4728 1459.9457 1465.7397 1472.0348 1502.8157 1550.1254 1594.3121 1622.6659 2960.7670 2998.8653 3049.9355 3099.2673 3121.8310 3130.8984 3138.6868 3143.8229 3159.4658 3170.6550 3190.3351 2.8976 3.3977 3.5095 1.7376 1.0663 1.6781 3.4999 4.0144 5.7054 4.7002 5.4883 4.8701 5.2054 3.9247 6.2507 7.5876 3.4870 5.0781 5.8014 3.2687 6.3079 5.3885 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