Gaussian 09 GINC-KIMIK2069 CBGUSER 000090429 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,9,10,7,8,11,6,5,12,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s3s6;s1s2s4;s2;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1446.inp" -scrdir="/scratch/" chk=000090429.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 000090429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 5 6 6 6 7 7 8 8 9 10 11 13 13 13 5 12 12 13 11 12 7 8 9 10 11 9 14 10 15 16 17 18 19 20 21 1.361 1.4027 1.3631 1.4313 1.2341 1.2246 1.3949 1.395 1.3949 1.3948 1.4543 1.3949 1.0866 1.3949 1.0867 1.0868 1.0869 1.1033 1.0943 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 3 3 6 1 1 2 2 2 2 19 19 20 1 2 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 12 13 7 8 8 10 11 11 9 14 14 10 15 15 7 16 16 8 17 17 6 18 18 2 4 4 19 20 21 20 21 21 114.382 115.564 119.9994 120.0025 119.9981 120.008 119.9985 119.9934 120.0085 120.3681 119.6234 119.9907 120.3698 119.6395 119.9906 120.8744 119.135 120.0041 121.2745 118.7214 123.0898 120.2428 116.6673 109.0529 125.0892 125.8579 110.2478 110.252 108.1207 110.7137 108.72 108.7189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 13 13 12 12 12 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 14 14 5 5 15 15 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 12 12 12 12 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 7 8 2 4 1 4 19 20 21 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 3 18 3 18 6 16 6 16 6 17 6 17 89.9958 -90.0693 179.9752 0.0046 -179.9688 0.0016 61.2706 -61.2727 179.9985 179.9436 -0.0158 0.0087 -179.9507 -179.9368 0.0021 -0.0018 179.937 0.0109 179.9879 -179.9837 -0.0067 -0.0041 -179.9936 179.9905 0.0009 179.9771 -0.0046 -0.0175 -179.9991 -0.0132 -179.9906 179.9465 -0.0309 -0.0005 179.9893 -179.9397 0.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4049 LenP2D= 14041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.02D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.01247 0.01367 0.01640 0.01911 0.02012 0.02113 0.02154 0.02157 0.02164 0.02167 0.02173 0.02232 0.02842 0.06338 0.08996 0.09600 0.10798 0.11855 0.13961 0.15583 0.15972 0.16012 0.16094 0.16198 0.16221 0.18770 0.21381 0.22292 0.22588 0.23121 0.24065 0.24734 0.24996 0.26627 0.32517 0.33657 0.34309 0.34329 0.34531 0.35060 0.35146 0.35180 0.35770 0.36981 0.40951 0.41903 0.42211 0.44266 0.46138 0.46515 0.47183 0.47646 0.53130 0.57543 0.86946 0.93471 RFO step: Lambda=-1.05294860D-06. 1 2 3 0.00169668 0.00000278 0.00000000 0.00000149 0.00000025 0.00000025 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 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 2.69137 2.63344 2.60203 2.80648 2.38227 2.35930 2.67371 2.67905 2.67889 2.68927 2.80091 2.66575 2.06016 2.64895 2.06638 2.07332 2.06917 2.11656 2.08333 2.08345 2.07484 2.16078 1.99917 2.19381 1.96232 2.12705 2.08421 2.09002 2.10896 2.05661 2.10893 2.11764 2.08323 2.07120 2.12875 2.11913 2.08573 2.07833 2.09613 2.07078 2.11627 2.17674 2.10491 2.00153 1.84270 2.23637 2.20412 1.92375 1.92218 1.82177 1.91307 1.94126 1.94033 -0.00349 3.13893 3.14063 -0.00021 3.14060 -0.00173 1.03415 -1.07883 3.12019 -3.14091 -0.00087 -0.00022 3.13981 3.14090 -0.00074 0.00010 -3.14154 0.00023 -3.14149 -3.14112 0.00035 -0.00035 -3.14132 3.14099 0.00003 3.14100 -0.00034 -0.00035 3.14150 0.00005 -3.14142 -3.13998 0.00175 0.00019 3.14114 -3.14136 -0.00041 0.00010 0.00011 -0.00007 -0.00009 0.00026 0.00008 0.00009 -0.00005 0.00016 0.00006 0.00016 -0.00002 0.00010 0.00014 0.00004 0.00005 0.00005 0.00009 0.00007 0.00007 0.00003 -0.00019 -0.00005 -0.00028 0.00020 0.00007 -0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00007 0.00006 0.00001 -0.00004 0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00007 -0.00006 -0.00023 0.00002 0.00021 0.00003 0.00003 -0.00009 -0.00005 0.00004 0.00005 0.00000 -0.00002 0.00005 -0.00003 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00001 0.00016 0.00005 0.00007 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00019 -0.00020 -0.00011 0.00000 0.00012 0.00004 -0.00004 0.00000 -0.00005 -0.00004 0.00009 -0.00008 -0.00004 0.00011 -0.00003 -0.00004 0.00007 0.00000 -0.00017 0.00017 -0.00003 0.00005 -0.00002 -0.00001 0.00006 -0.00005 -0.00011 -0.00009 -0.00014 -0.00004 0.00018 0.00019 -0.00279 -0.00202 0.00009 -0.00010 0.00005 0.00024 0.00009 0.00027 0.00017 0.00066 0.00092 -0.00018 0.00008 -0.00053 -0.00049 0.00020 0.00025 0.00007 0.00016 -0.00003 0.00007 -0.00005 0.00003 0.00005 0.00012 -0.00009 0.00007 -0.00018 -0.00002 0.00004 -0.00005 -0.00022 -0.00032 -0.00008 -0.00016 -0.00013 -0.00021 0.00035 0.00052 -0.00008 -0.00031 0.00033 0.00007 0.00031 -0.00015 0.00047 0.00013 0.00063 -0.00005 0.00032 0.00047 0.00018 0.00016 0.00015 0.00037 0.00026 0.00025 0.00018 -0.00039 0.00006 -0.00106 0.00095 0.00011 -0.00005 -0.00009 0.00014 0.00021 -0.00002 -0.00019 -0.00027 0.00046 -0.00019 -0.00022 0.00004 0.00018 0.00022 -0.00005 -0.00017 -0.00004 0.00052 -0.00048 -0.00101 0.00019 0.00083 0.00026 0.00028 -0.00039 -0.00038 0.00008 0.00017 0.00001 -0.00087 0.00021 -0.00056 -0.00044 0.00031 0.00166 0.00178 0.00166 -0.00092 0.00091 0.00004 0.00187 0.00097 0.00057 0.00013 -0.00028 -0.00025 -0.00042 -0.00039 -0.00057 0.00042 0.00007 0.00056 0.00022 -0.00001 -0.00059 -0.00016 -0.00074 0.00002 0.00019 -0.00182 -0.00165 -0.00036 0.00000 0.00006 0.00041 0.00035 0.00041 -0.00007 -0.00016 0.00038 0.00014 0.00032 -0.00017 0.00050 0.00016 0.00062 -0.00008 0.00030 0.00041 0.00018 0.00017 0.00017 0.00038 0.00027 0.00026 0.00015 -0.00020 -0.00014 -0.00118 0.00094 0.00023 -0.00001 -0.00013 0.00014 0.00016 -0.00006 -0.00010 -0.00034 0.00043 -0.00008 -0.00025 0.00000 0.00026 0.00022 -0.00022 0.00000 -0.00008 0.00058 -0.00050 -0.00102 0.00025 0.00077 0.00014 0.00019 -0.00053 -0.00042 0.00027 0.00036 -0.00277 -0.00289 0.00030 -0.00067 -0.00039 0.00056 0.00174 0.00205 0.00183 -0.00026 0.00183 -0.00014 0.00195 0.00044 0.00008 0.00033 -0.00003 -0.00018 -0.00026 -0.00042 -0.00050 0.00037 0.00010 0.00061 0.00035 -0.00010 -0.00052 -0.00034 -0.00076 0.00006 0.00014 -0.00204 -0.00196 -0.00044 -0.00017 -0.00007 0.00020 2.69172 2.63385 2.60196 2.80632 2.38265 2.35944 2.67403 2.67888 2.67939 2.68944 2.80153 2.66567 2.06046 2.64936 2.06655 2.07349 2.06934 2.11695 2.08360 2.08371 2.07500 2.16058 1.99903 2.19263 1.96327 2.12729 2.08420 2.08989 2.10910 2.05677 2.10887 2.11754 2.08289 2.07163 2.12867 2.11888 2.08573 2.07858 2.09635 2.07056 2.11627 2.17667 2.10549 2.00103 1.84168 2.23661 2.20490 1.92389 1.92237 1.82124 1.91265 1.94153 1.94069 -0.00627 3.13604 3.14093 -0.00088 3.14022 -0.00117 1.03589 -1.07678 3.12202 -3.14117 0.00095 -0.00035 -3.14142 3.14133 -0.00066 0.00043 -3.14156 0.00005 3.14144 -3.14154 -0.00015 0.00002 -3.14121 -3.14158 0.00037 3.14090 -0.00086 -0.00069 3.14074 0.00011 -3.14128 3.14117 -0.00022 -0.00025 3.14097 -3.14143 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000078 0.004449 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213482e-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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 10 11 13 13 13 5 12 12 13 11 12 7 8 9 10 11 9 14 10 15 16 17 18 19 20 21 1.4242 1.3936 1.3769 1.4851 1.2606 1.2485 1.4149 1.4177 1.4176 1.4231 1.4822 1.4107 1.0902 1.4018 1.0935 1.0972 1.095 1.12 1.1025 1.1025 1.098 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 12 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 3 3 6 1 1 2 2 2 2 19 19 20 1 2 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 12 13 7 8 8 10 11 11 9 14 14 10 15 15 7 16 16 8 17 17 6 18 18 2 4 4 19 20 21 20 21 21 123.8036 114.544 125.6959 112.4329 121.8712 119.4165 119.7492 120.8343 117.8352 120.8327 121.332 119.3605 118.6711 121.9684 121.4171 119.5035 119.0793 120.0995 118.6472 121.2533 124.7183 120.6024 114.6793 105.5787 128.1344 126.2869 110.2225 110.1328 104.3798 109.611 111.2259 111.1726 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 12 12 5 5 13 13 12 12 12 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 14 14 5 5 15 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 12 12 12 12 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 7 8 2 4 1 4 19 20 21 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 3 18 3 18 6 16 6 16 6 17 6 -0.2001 179.8475 179.9447 -0.0121 179.9432 -0.0989 59.2522 -61.8124 178.7738 -179.9606 -0.0501 -0.0124 -180.1019 179.9602 -0.0423 0.0057 -179.9968 0.0134 180.006 -179.9727 0.0199 -0.0202 -179.9843 -180.0343 0.0017 179.9661 -0.0193 -0.0198 179.9948 0.0027 -179.9899 180.0927 0.1 0.0109 179.974 -179.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,11,6,5,12,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s3s6;s1s2s4;s2;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252546 0.000000 6.363355 8.360293 0.000000 2.332807 2.305100 6.739609 0.000000 1.360968 3.492373 5.025328 2.679019 0.000000 4.150720 6.195369 2.365983 4.725015 2.789752 0.000000 2.386731 4.329320 4.778826 3.310765 1.394930 2.415880 0.000000 2.386840 4.329529 4.223920 3.311876 1.395013 2.416067 2.416138 0.000000 3.658565 5.642349 3.606935 4.305267 2.416136 1.394885 1.394864 2.790007 0.000000 3.658576 5.642523 2.830744 4.306148 2.416052 1.394842 2.789710 1.394935 2.416073 0.000000 5.605061 7.629323 1.234102 6.032938 4.244093 1.454341 3.746645 3.746743 2.467663 2.467562 0.000000 1.402668 1.363141 7.053142 1.224604 2.322895 4.899966 3.169792 3.170518 4.399388 4.399912 6.315556 0.000000 3.577141 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 1.13223 0.85942 0.94316 0.88706 1.01124 1.29925 1.16577 0.14976 0.45206 0.35512 1.13228 0.85941 0.94944 0.86018 0.97999 1.27496 1.20283 0.12915 0.45361 0.37322 1.13251 0.85918 0.97750 0.85211 1.24587 1.14390 0.98734 0.36386 0.27430 0.35549 1.13251 0.85916 0.97731 0.84209 1.27945 1.05263 1.06245 0.40644 0.37687 0.23186 1.17435 0.81395 0.77744 0.28549 0.77430 0.96766 0.82997 -0.05474 -0.09631 0.14996 1.17430 0.81394 0.76193 0.38042 0.91724 0.92210 0.80815 -0.10805 -0.26225 0.16704 1.17433 0.81405 0.75405 0.52435 0.92679 0.92572 0.78865 0.07994 0.15132 0.20550 1.17434 0.81403 0.75432 0.53217 0.92575 0.92103 0.79244 0.06000 0.13756 0.23068 1.17437 0.81401 0.75548 0.54148 0.92018 0.93497 0.76985 0.11396 0.11363 0.22908 1.17437 0.81399 0.75658 0.55146 0.92201 0.94473 0.75633 0.10416 0.13910 0.18541 1.17456 0.81391 0.79656 0.46828 0.91358 0.90306 0.70781 0.12007 0.15068 0.17218 1.17447 0.81436 0.80464 0.13158 0.82648 0.80376 0.84147 0.06915 0.14775 0.11646 1.17428 0.81435 0.75215 0.66213 0.83079 0.97714 0.85827 0.12930 0.18887 0.12740 0.51520 0.23038 0.51504 0.22877 0.51763 0.23645 0.51280 0.20698 0.51961 0.30365 0.51380 0.24163 0.51392 0.24221 0.51462 0.23977 3.9414 1.7226 0.3546 4.3160 -73.7993 -67.3539 -79.9440 -10.8577 4.7312 4.7716 -0.1002 6.3452 -6.2449 -10.8577 4.7312 4.7716 184.4179 3.0840 -5.2898 -1.5521 31.8663 23.0765 -12.8883 -0.5398 -1.6102 -4.4856 -3497.6127 -320.6815 -248.8607 -237.9088 129.5446 4.6059 6.1804 -18.6484 -5.0499 -650.1098 -647.8044 -99.1203 27.3785 -2.8260 7.7472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,11,6,5,12,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s3s6;s1s2s4;s2;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.206491 0.000000 6.492279 8.692797 0.000000 2.376857 2.342963 7.761247 0.000000 1.424212 3.581999 5.124800 2.963719 0.000000 4.227680 6.387258 2.431966 5.329602 2.810554 0.000000 2.526213 4.353401 4.892300 2.896396 1.414869 2.466649 0.000000 2.362036 4.532300 4.334485 4.347431 1.417693 2.447653 2.475870 0.000000 3.770408 5.734894 3.683751 4.267684 2.419853 1.417606 1.410656 2.822440 0.000000 3.668315 5.870484 2.935473 5.352648 2.433828 1.423102 2.852119 1.401762 2.452863 0.000000 5.709466 7.867248 1.260644 6.709942 4.292633 1.482180 3.813966 3.808558 2.508318 2.526726 0.000000 1.393558 1.376934 7.587786 1.248487 2.485714 5.210017 3.025082 3.688268 4.427073 4.902032 6.672643 0.000000 3.586323 1.485123 9.987751 2.754373 4.867891 7.618241 5.383067 5.946075 6.793632 7.242369 9.080460 2.408407 0.000000 2.813285 4.149842 5.843869 2.212474 2.184375 3.458779 1.090187 3.462682 2.185827 3.942257 4.693032 2.773943 4.918367 0.000000 2.511315 4.432450 5.040828 4.804769 2.166353 3.452593 3.450015 1.093480 3.915276 2.187172 4.710184 3.903475 5.910286 4.343803 0.000000 4.680411 6.484657 3.973862 4.722577 3.415817 2.178368 2.167518 3.919579 1.097155 3.446003 2.713773 5.126478 7.398178 2.510942 5.012420 0.000000 4.542665 6.706149 2.628390 6.392150 3.437736 2.172150 3.946809 2.180944 3.437108 1.094957 2.725631 5.849726 8.126930 5.036989 2.548809 4.339031 0.000000 6.278697 8.349468 2.069132 6.912671 4.859392 2.199467 4.071257 4.646481 2.661801 3.492079 1.120037 7.071982 9.451868 4.757078 5.629920 2.390429 3.826128 0.000000 3.949845 2.133751 10.145398 2.724864 5.105471 7.753765 5.445547 6.266479 6.834735 7.497937 9.184790 2.694209 1.102452 4.867413 6.333862 7.348053 8.424956 9.479322 0.000000 3.958325 2.132671 10.161214 2.759302 5.120140 7.772646 5.471529 6.273482 6.860564 7.508586 9.204802 2.711523 1.102514 4.901786 6.332633 7.379077 8.431677 9.504205 1.801899 0.000000 4.259300 2.054512 10.747163 3.816284 5.632680 8.431948 6.308857 6.562314 7.712027 7.916519 9.909294 3.285031 1.097960 5.934592 6.358100 8.381143 8.723322 10.353278 1.815871 1.815345 0.000000 3.3961633 0.3086842 0.2834845 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 3995 LenP2D= 13805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.92D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.556116808663 -647.404538226593 0.151578582070 -647.742528215620 -0.337989989027 -647.772456236921 -0.029928021301 -647.815303067150 -0.042846830229 -647.826715216236 -0.011412149086 -647.828140281113 -0.001425064877 -647.828178667063 -0.000038385950 -647.828188308118 -0.000009641054 -647.828168332012 0.000019976106 -647.828168255904 0.000000076107 -647.828168454155 -0.000000198250 -647.828168478933 -0.000000024779 -647.828168490362 -0.000000011429 -647.828168491352 -0.000000000990 -647.828168491403 -0.000000000051 -647.828168491408 -0.000000000005 -647.828168491 17 6.457206811952e+02 -2.993537386465e+03 9.611822663131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55065170e+00 6.77730525e-01 1.39506602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.049122445 0.000746066 -0.011623878 -0.011747346 0.008703213 -0.030105041 -0.026762250 -0.031472968 -0.001955645 -0.009782621 -0.007278068 0.029629524 -0.037987772 0.001296251 0.008143739 -0.004968714 0.003340623 0.002401121 0.003085495 0.014086995 0.002019155 -0.001336528 -0.012229687 -0.004323691 0.004989910 0.010427140 0.000607372 0.008895641 -0.014620648 -0.007393280 0.004398981 0.016394619 0.003625148 0.008514226 0.003890111 -0.016629731 0.016992987 -0.004822238 0.014283779 0.005198047 0.003662949 -0.000059308 0.004655822 -0.003697326 -0.002008511 -0.004294269 0.004594601 0.002457282 -0.006681287 -0.002017304 0.001250015 -0.001693989 0.010557310 0.003459806 -0.001010895 -0.004631223 0.005662187 -0.000700648 0.001335643 0.007310102 0.001112765 0.001733941 -0.006750145 0.049122445 0.012888877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.843715710479 -647.843821748211 -0.000106037732 -647.843822167156 -0.000000418945 -647.843822394247 -0.000000227092 -647.843822631126 -0.000000236879 -647.843822652045 -0.000000020919 -647.843822652456 -0.000000000411 -647.843822652584 -0.000000000128 -647.843822652605 -0.000000000021 -647.843822653 9 6.449201464512e+02 -2.956689263266e+03 9.432684056704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.846906 -18.835458 -18.790392 -18.765390 -10.098171 -10.003305 -9.988780 -9.971380 -9.937914 -9.932863 -9.932509 -9.932048 -9.931227 -1.073014 -0.996915 -0.967256 -0.954931 -0.807791 -0.730654 -0.705934 -0.684354 -0.626340 -0.580251 -0.560396 -0.527946 -0.507627 -0.463523 -0.460947 -0.450904 -0.434154 -0.419452 -0.411460 -0.407777 -0.402922 -0.376720 -0.372920 -0.369150 -0.349580 -0.346246 -0.334511 -0.324091 -0.308477 -0.283431 -0.262428 -0.254497 -0.236210 -0.210196 -0.108850 -0.063204 -0.052713 -0.010386 0.003612 0.061325 0.078271 0.087452 0.096692 0.107067 0.129267 0.133523 0.142719 0.149974 0.153998 0.156655 0.185362 0.198485 0.201742 0.203685 0.208093 0.229422 0.238203 0.240567 0.260325 0.265054 0.284660 0.294679 0.302310 0.304341 0.319828 0.325153 0.340258 0.356079 0.365034 0.367469 0.371245 0.379846 0.389205 0.399747 0.406161 0.414834 0.428824 0.433057 0.479762 0.481665 0.497620 0.525754 0.571439 0.590552 0.600208 0.619606 0.640443 0.650782 0.651871 0.699179 0.715284 0.717301 0.745202 0.756318 0.792642 0.804527 0.805167 0.827815 0.848642 0.885341 0.898564 0.915454 0.935471 0.951178 1.010628 1.026167 1.029455 1.037453 1.062739 1.080021 1.167342 1.185183 1.272160 1.282768 1.371783 1.435560 1.616768 1.643044 1.661991 1.726589 22.240143 22.325133 22.470709 22.485967 22.533435 22.551793 22.619426 22.692337 22.750821 41.458041 41.485454 41.509033 41.523034 29.114675 29.115958 29.117162 29.117504 15.959089 15.957536 15.955780 15.958323 15.954747 15.953820 15.953964 15.954809 15.954210 2.459407 2.679936 2.833720 2.666579 1.569512 1.777210 1.631421 1.742376 1.778423 1.524125 1.882195 1.446203 1.735447 1.478041 1.526831 1.895487 1.924749 1.356543 1.322409 1.542471 1.230141 1.770204 1.213477 2.149262 1.650729 2.097147 1.931393 1.782228 1.839716 2.296752 2.526558 1.151343 1.719065 2.261396 1.853639 1.409437 2.443408 1.953046 2.469730 2.063471 1.555005 1.774429 1.473320 1.681754 1.898671 1.377550 1.386875 1.478158 1.342371 1.134314 1.518705 1.846432 1.481437 1.085570 2.369736 1.629926 1.572582 1.255667 1.322683 1.873382 1.481402 1.444862 1.311113 1.921284 1.318451 1.949910 1.669817 1.805043 2.088542 2.210792 1.504572 1.864429 1.371944 1.446840 2.454560 1.444717 2.438271 2.221616 1.515163 2.732449 2.423454 2.929404 2.206591 2.402057 3.270439 2.455292 2.071121 2.445584 2.684527 2.449483 2.471740 2.676055 2.763910 2.459799 2.482354 2.695359 2.730994 2.676179 2.987671 2.787784 2.740523 2.866973 2.897164 2.956069 2.836216 2.514365 2.964139 2.824765 2.710627 2.754075 2.676523 2.603886 2.857563 2.917687 3.115047 3.025542 5.083911 5.014368 5.046103 5.459502 57.409873 57.395052 57.407823 57.391821 57.401153 57.406053 57.390150 57.398126 57.382446 105.850032 105.846515 105.842198 105.844839 6.449201464512D+02 PT1897.700S 2017-06-16T20:08:16.000+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 O O O O C C C C C C C C C H H H H H H H H -0.255082 -0.215091 -0.192062 -0.220764 0.377920 0.425177 -0.344711 -0.342312 -0.367012 -0.348134 -0.220682 0.269893 -0.514678 0.254412 0.256188 0.245924 0.280228 0.176745 0.244570 0.243861 0.245610 0.00000 -10.00331 -9.98878 -9.97138 -9.93791 -9.93286 -9.93251 -9.93205 -9.93123 -1.07301 -0.99691 -0.96726 -0.95493 -0.80779 -0.73065 -0.70593 -0.68435 -0.62634 -0.58025 -0.56040 -0.52795 -0.50763 -0.46352 -0.46095 -0.45090 -0.43415 -0.41945 -0.41146 -0.40778 -0.40292 -0.37672 -0.37292 -0.36915 -0.34958 -0.34625 -0.33451 -0.32409 -0.30848 -0.28343 -0.26243 -0.25450 -0.23621 -0.21020 -0.10885 -0.06320 -0.05271 -0.01039 0.00361 0.06133 0.07827 0.08745 0.09669 0.10707 0.12927 0.13352 0.14272 0.14997 0.15400 0.15666 0.18536 0.19848 0.20174 0.20368 0.20809 0.22942 0.23820 0.24057 0.26032 0.26505 0.28466 0.29468 0.30231 0.30434 0.31983 0.32515 0.34026 0.35608 0.36503 0.36747 0.37124 0.37985 0.38920 0.39975 0.40616 0.41483 0.42882 0.43306 0.47976 0.48166 0.49762 0.52575 0.57144 0.59055 0.60021 0.61961 0.64044 0.65078 0.65187 0.69918 0.71528 0.71730 0.74520 0.75632 0.79264 0.80453 0.80517 0.82782 0.84864 0.88534 0.89856 0.91545 0.93547 0.95118 1.01063 1.02617 1.02945 1.03745 1.06274 1.08002 1.16734 1.18518 1.27216 1.28277 1.37178 1.43556 1.61677 1.64304 1.66199 1.72659 22.24014 22.32513 22.47071 22.48597 22.53343 22.55179 22.61943 22.69234 22.75082 41.45804 41.48545 41.50903 41.52303 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 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 -18.84691 -18.83546 -18.79039 -18.76539 -10.09817 -10.00331 -9.98878 -9.97138 -9.93791 -9.93286 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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 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 1.13230 0.85936 0.94875 0.88215 0.98391 1.22602 1.23770 0.15800 0.40266 0.42580 1.13240 0.85928 0.95683 0.87948 0.96312 1.21103 1.24304 0.14066 0.40997 0.43833 1.13257 0.85913 0.97999 0.86276 1.20772 1.12387 1.02311 0.33499 0.34572 0.33689 1.13254 0.85916 0.97702 0.85402 1.29470 1.03850 1.04692 0.43268 0.27950 0.33830 1.17451 0.81401 0.78012 0.32067 0.73241 0.91075 0.87011 -0.06236 0.01328 0.10073 1.17436 0.81400 0.75813 0.41763 0.90951 0.87132 0.83144 -0.12477 -0.09571 0.05454 1.17434 0.81410 0.75148 0.53989 0.93770 0.86836 0.82685 0.04346 0.14935 0.20082 1.17436 0.81408 0.75202 0.56148 0.92051 0.88000 0.82559 0.04633 0.19170 0.20842 1.17441 0.81400 0.75402 0.57582 0.92005 0.87294 0.80676 0.07701 0.16785 0.19455 1.17441 0.81403 0.75660 0.56055 0.93318 0.86591 0.80296 0.10782 0.13740 0.17902 1.17463 0.81395 0.79419 0.48869 0.89889 0.83913 0.75027 0.10519 0.16842 0.17023 1.17451 0.81430 0.80796 0.14001 0.81207 0.82737 0.80981 0.06372 0.12124 0.13914 1.17438 0.81431 0.75322 0.68032 0.72861 0.94721 0.95233 0.09382 0.17693 0.18013 0.50502 0.18864 0.50972 0.22032 0.51289 0.24844 0.50912 0.21253 0.51210 0.32034 0.50956 0.24311 0.50973 0.24333 0.51212 0.24243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.256669 -0.234138 -0.206740 -0.253349 0.345768 0.389564 -0.306343 -0.374473 -0.357419 -0.331863 -0.203585 0.289886 -0.501253 0.306345 0.269962 0.238674 0.278352 0.167561 0.247329 0.246939 0.245450 0.00000 1.83138813e+00 3.81733211e-01 4.18864287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6549 0.9703 1.0646 4.8727 -76.6477 -73.4201 -74.8491 -4.9162 -3.3545 1.3341 -1.6754 1.5522 0.1232 -4.9162 -3.3545 1.3341 254.1881 5.0845 -11.1290 -17.8783 27.7723 33.9529 -3.3697 -0.9056 -6.2515 -14.6890 -4051.3433 -318.4728 -230.1043 -91.6520 -205.8047 25.6381 -71.4000 -126.0530 -84.3791 -720.1669 -710.2331 -82.5079 -42.6310 -52.5212 2.7731 0 -647.8438227 7.051E-9 9.344E-5 -1.2456362,1.1540226,0.0916136,-3.6550893,-2.4939981,0.9919038 C01 [X(C9H8O4)] 1.8313881 0.3817332 0.4188643 @ 0.000155461 -0.000087779 -0.000090955 -0.000059391 -0.000097836 -0.000066410 -0.000155019 -0.000166975 -0.000123446 -0.000078919 0.000089425 0.000012558 -0.000231999 -0.000195697 -0.000119574 0.000006128 -0.000117432 -0.000079956 -0.000039801 -0.000037954 0.000102242 0.000164199 0.000015429 0.000012660 0.000151138 0.000113805 0.000061784 -0.000023653 0.000065427 -0.000005566 -0.000032189 0.000121239 0.000073595 0.000216851 0.000149803 0.000194681 -0.000083774 -0.000051084 -0.000078382 0.000083279 0.000082667 -0.000012153 -0.000003324 -0.000043904 -0.000024620 -0.000038588 0.000029720 0.000025120 -0.000044112 -0.000022891 -0.000008734 0.000033683 0.000072998 0.000075330 0.000004328 0.000037857 0.000070980 -0.000002910 0.000091793 0.000026299 -0.000021386 -0.000048612 -0.000045452 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,11,6,5,12,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s3s6;s1s2s4;s2;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000090429 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,9,10,7,8,11,6,5,12,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s3s6;s1s2s4;s2;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2383.inp" -scrdir="/scratch/" chk=000090429-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 000090429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000255 0.000098 0.053093 0.013138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.340860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.6568749079 146 344 146 47 47 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 21 21 21 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 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,11,6,5,12,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s3s6;s1s2s4;s2;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.206491 0.000000 6.492280 8.692797 0.000000 2.376857 2.342963 7.761247 0.000000 1.424212 3.581998 5.124801 2.963718 0.000000 4.227680 6.387258 2.431966 5.329602 2.810555 0.000000 2.526214 4.353401 4.892300 2.896396 1.414869 2.466649 0.000000 2.362036 4.532300 4.334486 4.347431 1.417693 2.447653 2.475869 0.000000 3.770408 5.734894 3.683751 4.267684 2.419853 1.417606 1.410655 2.822440 0.000000 3.668315 5.870484 2.935474 5.352647 2.433827 1.423102 2.852118 1.401762 2.452862 0.000000 5.709467 7.867248 1.260645 6.709942 4.292634 1.482180 3.813965 3.808558 2.508318 2.526726 0.000000 1.393558 1.376934 7.587787 1.248487 2.485714 5.210018 3.025083 3.688268 4.427074 4.902032 6.672643 0.000000 3.586324 1.485123 9.987752 2.754373 4.867891 7.618242 5.383067 5.946075 6.793632 7.242369 9.080461 2.408407 0.000000 2.813286 4.149843 5.843869 2.212474 2.184376 3.458780 1.090188 3.462682 2.185827 3.942256 4.693032 2.773943 4.918368 0.000000 2.511315 4.432450 5.040828 4.804769 2.166353 3.452594 3.450015 1.093480 3.915276 2.187172 4.710185 3.903475 5.910286 4.343803 0.000000 4.680411 6.484657 3.973863 4.722577 3.415817 2.178369 2.167518 3.919579 1.097155 3.446003 2.713773 5.126478 7.398178 2.510942 5.012420 0.000000 4.542665 6.706149 2.628390 6.392151 3.437737 2.172150 3.946809 2.180945 3.437108 1.094958 2.725632 5.849726 8.126931 5.036990 2.548810 4.339032 0.000000 6.278696 8.349468 2.069133 6.912670 4.859392 2.199466 4.071257 4.646481 2.661801 3.492079 1.120037 7.071982 9.451868 4.757078 5.629920 2.390429 3.826128 0.000000 3.949845 2.133751 10.145399 2.724865 5.105471 7.753765 5.445548 6.266479 6.834735 7.497937 9.184790 2.694208 1.102451 4.867413 6.333862 7.348053 8.424956 9.479322 0.000000 3.958324 2.132671 10.161215 2.759303 5.120139 7.772646 5.471529 6.273481 6.860563 7.508585 9.204802 2.711522 1.102514 4.901786 6.332633 7.379077 8.431677 9.504205 1.801899 0.000000 4.259300 2.054512 10.747163 3.816284 5.632679 8.431948 6.308857 6.562314 7.712026 7.916518 9.909294 3.285030 1.097959 5.934592 6.358100 8.381143 8.723322 10.353277 1.815871 1.815345 0.000000 C9H8O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,11,6,5,12,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s3s6;s1s2s4;s2;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 3.3961634 0.3086842 0.2834845 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= 4465 NPrTT= 23302 LenC2= 3995 LenP2D= 13805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.92D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.577913061544 -647.385623757640 0.192289303904 -647.749425689166 -0.363801931526 -647.801165961472 -0.051740272306 -647.821216074427 -0.020050112955 -647.841811529801 -0.020595455374 -647.843753776746 -0.001942246945 -647.843805445072 -0.000051668326 -647.843821384517 -0.000015939445 -647.843823345034 -0.000001960517 -647.843809192811 0.000014152223 -647.843809149917 0.000000042895 -647.843809285594 -0.000000135678 -647.843809304553 -0.000000018958 -647.843809319047 -0.000000014495 -647.843809319773 -0.000000000726 -647.843809319792 -0.000000000019 -647.843809319791 0.000000000001 -647.843809320 18 6.449201537681e+02 -2.956689140284e+03 9.432683022883e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177139. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 4.88D+02 1.86D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.97D+02 3.53D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 7.52D-01 1.14D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 8.79D-04 4.07D-03. 52 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.61D-07 5.38D-05. 11 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 1.27D-11 5.84D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 2.06D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.589 -0.021 104.851 -0.020 -0.019 48.371 355.847 -9.465 235.916 0.033 -0.028 70.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620S 2017-06-16T20:10:58.000+02:00 -18.84690 -18.83546 -18.79039 -18.76540 -10.09817 -10.00330 -9.98878 -9.97138 -9.93792 -9.93286 -9.93251 -9.93205 -9.93123 -1.07301 -0.99691 -0.96726 -0.95493 -0.80779 -0.73066 -0.70594 -0.68436 -0.62634 -0.58025 -0.56040 -0.52794 -0.50763 -0.46352 -0.46095 -0.45090 -0.43416 -0.41945 -0.41146 -0.40778 -0.40293 -0.37672 -0.37292 -0.36915 -0.34958 -0.34625 -0.33451 -0.32409 -0.30848 -0.28343 -0.26243 -0.25451 -0.23621 -0.21020 -0.10885 -0.06321 -0.05271 -0.01039 0.00361 0.06133 0.07827 0.08745 0.09669 0.10707 0.12926 0.13351 0.14272 0.14998 0.15400 0.15666 0.18537 0.19849 0.20173 0.20367 0.20809 0.22940 0.23820 0.24053 0.26031 0.26505 0.28464 0.29466 0.30227 0.30435 0.31979 0.32515 0.34024 0.35610 0.36502 0.36747 0.37124 0.37989 0.38923 0.39976 0.40619 0.41482 0.42885 0.43306 0.47978 0.48167 0.49763 0.52575 0.57143 0.59057 0.60021 0.61960 0.64039 0.65080 0.65187 0.69920 0.71529 0.71730 0.74520 0.75630 0.79264 0.80448 0.80513 0.82782 0.84864 0.88535 0.89857 0.91545 0.93548 0.95118 1.01063 1.02616 1.02943 1.03745 1.06273 1.08001 1.16734 1.18517 1.27216 1.28276 1.37178 1.43555 1.61676 1.64303 1.66200 1.72657 22.24014 22.32513 22.47071 22.48597 22.53343 22.55179 22.61943 22.69233 22.75082 41.45804 41.48545 41.50904 41.52303 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 O O O O C C C C C C C C C H H H H H H H H -0.256679 -0.234149 -0.206735 -0.253362 0.345808 0.389588 -0.306388 -0.374452 -0.357431 -0.331863 -0.203613 0.289921 -0.501245 0.306328 0.269964 0.238677 0.278364 0.167564 0.247317 0.246930 0.245454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.256679 -0.234149 -0.206735 -0.253362 0.345808 0.389588 -0.000060 -0.104487 -0.118755 -0.053499 -0.036049 0.289921 0.238457 0.00000 -1.85187472e+00 4.95880500e-01 -1.98899391e-03 1.98589110e+02 -2.05934633e-02 1.04851223e+02 -2.02121726e-02 -1.90503581e-02 4.83707004e+01 -8.0102 -3.2449 0.0005 0.0007 0.0008 10.3624 34.0469 42.8764 81.7479 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 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