Gaussian 09 GINC-KIMIK2019 CBGUSER 000012238 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:7,9,5,6,4,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1s2;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24882.inp" -scrdir="/scratch/" chk=000012238.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 3 8 8 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 9 21 22 23 1.4293 1.3642 1.2236 1.5414 1.5295 1.532 1.5244 1.0923 1.0987 1.0967 1.0931 1.0962 1.0948 1.0968 1.0952 1.0953 1.0941 1.0938 1.4987 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 7 7 10 3 3 3 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 1 1 2 8 8 8 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 9 9 21 22 23 22 23 23 115.5223 109.391 107.3988 107.9072 112.3721 109.9347 109.7069 114.5092 113.3027 108.466 107.5864 107.6379 104.7591 110.3304 114.0583 111.4435 105.3111 107.7927 107.5439 111.8942 110.3177 111.7909 108.0724 109.0598 105.4399 109.7484 111.5371 111.8676 107.7072 107.0762 108.7187 126.339 109.6047 124.0563 109.8202 109.8022 109.3542 110.6712 108.5732 108.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 5 6 2 9 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 -62.2227 59.9959 178.2006 0.0094 179.9726 -60.8114 63.1016 178.9679 -179.9996 -56.0866 59.7798 57.5088 -178.5782 -62.7119 161.6371 -80.0812 41.9253 -78.0163 40.2655 162.272 44.604 162.8857 -75.1078 174.2299 -65.4178 51.5675 54.9979 175.3502 -67.6645 -69.0563 51.296 168.2813 175.8452 56.5638 -65.452 48.9333 -70.3481 167.6361 -63.475 177.2435 55.2278 60.899 -61.0112 179.9411 -119.1367 118.953 -0.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3337 LenP2D= 11969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.75D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00333 0.00361 0.00464 0.00760 0.01386 0.02905 0.03467 0.03970 0.04605 0.04771 0.05446 0.05475 0.05589 0.05643 0.05664 0.05771 0.06553 0.07396 0.07487 0.08261 0.08822 0.12559 0.15199 0.15689 0.15969 0.16000 0.16000 0.16000 0.16007 0.16027 0.16113 0.16163 0.16319 0.16571 0.17085 0.17999 0.21920 0.23492 0.25016 0.26065 0.29141 0.29548 0.30109 0.31626 0.33051 0.33889 0.34041 0.34071 0.34123 0.34217 0.34270 0.34315 0.34370 0.34437 0.34458 0.34506 0.34574 0.34766 0.36467 0.39590 0.52922 0.91076 RFO step: Lambda=-1.18060887D-07. 1 2 0.00059229 0.00000023 0.00000039 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.89179 2.63133 2.36974 2.93374 2.91468 2.90694 2.91572 2.08604 2.09557 2.08953 2.08146 2.08718 2.08807 2.08545 2.08309 2.08804 2.08757 2.08782 2.86857 2.08582 2.08602 2.07794 2.11951 1.92304 1.90222 1.77769 1.94464 1.96900 1.93960 2.01517 1.88918 1.86007 1.91453 1.91199 1.86677 1.90891 1.94190 1.92878 1.89541 1.88547 1.90220 1.91823 1.92624 1.93963 1.89508 1.89747 1.88620 1.92197 1.94012 1.95877 1.87952 1.87781 1.88269 2.18344 1.91341 2.18633 1.92222 1.92309 1.91334 1.87163 1.91658 1.91663 -1.05698 1.08185 3.13264 0.00931 -3.13195 -0.94516 1.20793 -3.07265 -3.05883 -0.90574 1.09687 1.02850 -3.10159 -1.09899 3.00583 -1.18341 0.93229 -1.15158 0.94237 3.05807 1.06044 -3.12881 -1.01310 3.09378 -1.09973 0.99261 1.03285 3.12252 -1.06832 -1.16571 0.92396 3.01630 3.07921 0.99770 -1.11255 0.93955 -1.14197 3.03097 -1.10457 3.09710 0.98685 1.03264 -1.02864 -3.13990 -2.10861 2.11330 0.00203 -0.00010 0.00005 0.00012 0.00006 0.00005 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00012 0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00005 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00032 -0.00032 -0.00034 -0.00010 0.00004 -0.00032 -0.00028 -0.00028 -0.00028 -0.00023 -0.00024 -0.00032 -0.00028 -0.00029 0.00025 0.00023 0.00027 0.00026 0.00024 0.00027 0.00031 0.00029 0.00033 0.00003 0.00005 0.00005 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00002 0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00013 -0.00011 -0.00011 0.00001 0.00003 0.00003 -0.00055 0.00005 0.00014 0.00007 0.00028 0.00008 0.00003 0.00000 -0.00004 -0.00008 0.00000 0.00006 0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00005 0.00005 0.00037 0.00002 0.00006 -0.00013 -0.00021 -0.00008 -0.00008 -0.00003 -0.00025 0.00009 0.00002 0.00028 0.00003 -0.00016 -0.00025 0.00042 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00007 0.00017 -0.00003 0.00001 -0.00005 -0.00001 0.00013 -0.00004 -0.00018 0.00010 0.00008 -0.00009 -0.00001 0.00002 -0.00012 0.00004 0.00016 0.00070 0.00079 0.00074 -0.00089 -0.00076 -0.00052 -0.00049 -0.00031 -0.00071 -0.00068 -0.00049 -0.00034 -0.00031 -0.00012 -0.00026 0.00019 -0.00014 0.00014 0.00058 0.00025 -0.00030 0.00015 -0.00018 0.00058 0.00052 0.00069 0.00020 0.00014 0.00031 0.00059 0.00053 0.00071 0.00092 0.00096 0.00104 0.00096 0.00099 0.00107 0.00056 0.00059 0.00067 0.00056 0.00077 0.00056 0.00069 0.00090 0.00069 -0.00043 0.00006 0.00014 0.00011 0.00024 0.00011 0.00002 0.00000 -0.00004 -0.00008 0.00000 0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00040 -0.00004 0.00003 -0.00011 -0.00018 -0.00007 -0.00006 -0.00001 -0.00026 0.00010 -0.00001 0.00027 -0.00001 -0.00015 -0.00023 0.00042 0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00008 0.00017 -0.00002 0.00000 -0.00005 -0.00001 0.00013 -0.00005 -0.00018 0.00010 0.00008 -0.00008 -0.00001 0.00004 -0.00014 0.00004 0.00016 0.00038 0.00047 0.00039 -0.00099 -0.00072 -0.00084 -0.00076 -0.00059 -0.00098 -0.00091 -0.00074 -0.00066 -0.00059 -0.00041 -0.00001 0.00042 0.00012 0.00039 0.00082 0.00053 0.00001 0.00044 0.00015 0.00061 0.00056 0.00075 0.00021 0.00016 0.00034 0.00055 0.00051 0.00069 0.00096 0.00099 0.00108 0.00095 0.00098 0.00106 0.00057 0.00060 0.00069 0.00042 0.00066 0.00045 0.00070 0.00093 0.00072 2.89135 2.63139 2.36988 2.93385 2.91491 2.90704 2.91574 2.08603 2.09553 2.08945 2.08147 2.08723 2.08812 2.08544 2.08311 2.08803 2.08758 2.08784 2.86858 2.08586 2.08603 2.07789 2.11952 1.92344 1.90218 1.77772 1.94453 1.96881 1.93953 2.01511 1.88917 1.85980 1.91463 1.91198 1.86704 1.90890 1.94176 1.92855 1.89584 1.88548 1.90217 1.91821 1.92623 1.93959 1.89506 1.89739 1.88637 1.92195 1.94012 1.95872 1.87951 1.87794 1.88265 2.18326 1.91351 2.18641 1.92214 1.92307 1.91338 1.87149 1.91662 1.91679 -1.05660 1.08232 3.13304 0.00832 -3.13266 -0.94600 1.20717 -3.07324 -3.05981 -0.90665 1.09613 1.02784 -3.10218 -1.09940 3.00582 -1.18300 0.93242 -1.15119 0.94319 3.05860 1.06045 -3.12837 -1.01295 3.09439 -1.09917 0.99336 1.03306 3.12269 -1.06798 -1.16516 0.92446 3.01699 3.08017 0.99869 -1.11148 0.94049 -1.14099 3.03203 -1.10401 3.09769 0.98753 1.03306 -1.02798 -3.13945 -2.10792 2.11423 0.00275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.002775 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.895732e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 3 8 8 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 9 21 22 23 1.5303 1.3924 1.254 1.5525 1.5424 1.5383 1.5429 1.1039 1.1089 1.1057 1.1015 1.1045 1.105 1.1036 1.1023 1.1049 1.1047 1.1048 1.518 1.1038 1.1039 1.0996 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 1 1 1 4 4 5 3 3 3 7 7 10 3 3 3 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 1 1 2 8 8 8 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 9 9 21 22 23 22 23 23 121.4387 110.1822 108.9892 101.8539 111.4198 112.8152 111.1308 115.4609 108.2419 106.5739 109.6948 109.5492 106.9581 109.3726 111.2629 110.5108 108.5991 108.0294 108.9878 109.9063 110.3657 111.1324 108.5803 108.7171 108.0713 110.1206 111.1605 112.2293 107.6888 107.5906 107.8704 125.102 109.6303 125.2676 110.1353 110.1847 109.6263 107.2367 109.8117 109.815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 8 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 4 5 6 2 9 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 -60.5604 61.9852 179.4873 0.5333 -179.4473 -54.1538 69.2094 -176.05 -175.2581 -51.8949 62.8458 58.9289 -177.7079 -62.9672 172.2212 -67.8046 53.4165 -65.9806 53.9936 175.2147 60.7585 -179.2673 -58.0463 177.2608 -63.01 56.8724 59.1782 178.9074 -61.2102 -66.7903 52.9389 172.8213 176.4256 57.1637 -63.7447 53.832 -65.4299 173.6617 -63.2874 177.4507 56.5423 59.1659 -58.9365 -179.903 -120.8146 121.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:7,9,5,6,4,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1s2;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310083 0.000000 1.429285 2.722151 0.000000 2.425241 2.851142 1.541427 0.000000 2.385262 2.773997 1.529469 2.551459 0.000000 2.395072 4.224397 1.531988 2.516594 2.503299 0.000000 2.988538 3.788258 2.578633 1.524404 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13230 0.85932 0.94403 0.90011 1.01321 1.24699 1.20226 0.13904 0.44918 0.36591 1.13246 0.85920 0.97119 0.85097 1.30986 1.02832 1.06838 0.43356 0.38208 0.20796 1.17444 0.81399 0.75237 0.41428 0.75404 0.90875 0.86176 -0.04383 -0.02846 -0.02686 1.17423 0.81421 0.72319 0.62462 0.93543 0.85441 0.89958 0.21031 0.05341 0.16541 1.17419 0.81426 0.72372 0.70606 0.93298 0.87698 0.92951 0.23392 0.15597 0.23718 1.17420 0.81424 0.72554 0.71096 0.89666 0.93395 0.90287 0.18457 0.24392 0.19482 1.17420 0.81434 0.72413 0.68070 0.92569 0.88817 0.91376 0.23364 0.16322 0.19939 1.17456 0.81401 0.81130 0.19398 0.86044 0.73706 0.87645 0.02949 0.12784 0.07042 1.17413 0.81427 0.72716 0.70830 0.89733 0.93706 0.93025 0.17188 0.21192 0.20424 0.51559 0.20946 0.51735 0.27319 0.51470 0.26395 0.51061 0.21071 0.51228 0.26494 0.51285 0.26931 0.51340 0.25816 0.51390 0.24603 0.51473 0.26557 0.51490 0.26310 0.51750 0.25826 0.50828 0.24820 0.50837 0.24887 0.50866 0.24968 0.8323 -0.1426 -1.3431 1.5865 -52.5157 -54.7569 -59.9753 -0.7294 4.5504 -0.1759 3.2336 0.9924 -4.2260 -0.7294 4.5504 -0.1759 -17.6696 -2.9755 1.3058 -6.5989 -1.2642 -7.3961 1.4742 -0.2658 0.8711 0.8182 -883.4687 -484.8482 -318.0812 -6.9384 8.6074 -0.6278 11.3437 -1.6907 3.8953 -231.6309 -212.1108 -127.4962 0.9316 3.0413 1.4492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,5,6,4,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1s2;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349383 0.000000 1.530267 2.925126 0.000000 2.528072 3.078209 1.552471 0.000000 2.501333 3.085474 1.542380 2.556959 0.000000 2.382254 4.367378 1.538284 2.574594 2.540847 0.000000 3.031200 3.811039 2.617309 1.542932 3.963866 3.133858 0.000000 1.392439 1.254010 2.550177 3.103082 3.085398 3.724617 3.595439 0.000000 2.379780 2.464759 3.843855 4.469058 4.435415 4.706170 4.623562 1.517983 0.000000 2.824619 2.434603 2.168324 1.103882 2.713090 3.507560 2.178806 2.885378 4.318698 0.000000 3.461643 4.003233 2.149897 1.108929 2.777283 2.801406 2.180693 4.130021 5.533610 1.778304 0.000000 3.459340 4.036070 2.175551 2.842661 1.105734 2.784690 4.301898 4.136108 5.517511 3.106853 2.608988 0.000000 2.824476 2.470370 2.196439 2.773471 1.101462 3.505679 4.215182 2.888059 4.296399 2.468027 3.098439 1.792420 0.000000 2.696570 3.539700 2.189203 3.517133 1.104486 2.779874 4.789584 3.313722 4.411459 3.719209 3.797495 1.788439 1.795762 0.000000 3.376152 5.100959 2.178238 2.817159 2.841579 1.104959 3.464858 4.642513 5.742876 3.802202 2.591094 2.635568 3.841892 3.207191 0.000000 2.628623 4.724778 2.183063 3.528575 2.736490 1.103574 4.149771 3.956894 4.742086 4.334377 3.791537 3.061154 3.760766 2.515857 1.793292 0.000000 2.584511 4.716378 2.191829 2.850895 3.502986 1.102325 2.822377 3.926038 4.690734 3.852071 3.212859 3.821456 4.356843 3.763151 1.793815 1.785416 0.000000 4.021553 4.337418 3.557298 2.185056 4.737767 4.152319 1.104943 4.361404 5.387077 2.480144 2.540984 4.966592 4.834114 5.664503 4.323399 5.201015 3.865262 0.000000 2.688596 3.444221 2.875323 2.198082 4.273935 3.473496 1.104697 3.043569 3.802930 2.569905 3.106977 4.847261 4.439331 4.958504 4.083016 4.327576 3.026822 1.784102 0.000000 3.452583 4.720622 2.941147 2.211579 4.371370 2.878073 1.104826 4.311356 5.224750 3.111504 2.529350 4.583888 4.853769 5.095255 3.075528 3.909070 2.308659 1.783089 1.786072 0.000000 2.645266 3.175557 4.110039 5.048253 4.533764 4.755716 5.327107 2.162434 1.103768 5.016559 6.044794 5.622180 4.527588 4.238071 5.823287 4.533565 4.812251 6.199995 4.583712 5.791302 0.000000 2.644303 3.177555 4.114939 4.587851 5.020349 4.762012 4.375038 2.163142 1.103876 4.589161 5.676161 6.046161 5.016197 5.074400 5.816149 4.886924 4.488488 5.124139 3.408795 4.861876 1.777338 0.000000 3.325058 2.611409 4.682205 5.136760 5.110331 5.699397 5.308690 2.152832 1.099598 4.773072 6.203598 6.194205 4.755169 5.124368 6.697819 5.767138 5.723528 5.926178 4.463329 6.034472 1.802814 1.802939 0.000000 2.0467896 1.1745346 1.0675879 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3403 NPrTT= 16884 LenC2= 3332 LenP2D= 11864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.55D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.729464416609 -424.838562114090 -0.109097697481 -424.922254718992 -0.083692604902 -424.342549597663 0.579705121329 -424.982112699116 -0.639563101453 -425.034480822249 -0.052368123133 -425.040505286505 -0.006024464256 -425.040679855834 -0.000174569329 -425.040693262977 -0.000013407143 -425.040748055410 -0.000054792433 -425.040748123231 -0.000000067821 -425.040748174586 -0.000000051354 -425.040748282465 -0.000000107879 -425.040748292438 -0.000000009974 -425.040748292708 -0.000000000270 -425.040748292713 -0.000000000005 -425.040748292718 -0.000000000005 -425.040748293 17 4.235964415478e+02 -2.003049818743e+03 6.489524343026e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25709215. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27462142e-01 -5.61080573e-02 -5.28416249e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011969906 0.006303629 -0.027434335 -0.003472792 0.000746777 0.043075090 0.035659449 -0.008291224 0.024348593 0.011035201 0.005695994 0.007887518 0.009825166 -0.011222089 0.014117112 -0.007297227 -0.002663010 -0.011224424 0.002383925 0.003956369 -0.001642804 -0.027723872 0.007308188 -0.032466520 -0.008185370 0.001648517 0.003134277 -0.007234595 -0.005495027 0.002526517 0.005557875 -0.005276928 0.001907607 0.006706278 -0.003189029 -0.001779196 -0.003840856 0.004426936 0.001624574 -0.001486457 -0.003474532 -0.005355471 0.003135936 0.000670994 0.004501721 -0.001259577 -0.006488392 -0.001158513 0.001081625 0.006102399 -0.001778304 0.000741066 0.005495784 0.003569534 -0.004919875 0.002257374 -0.005039132 0.004532961 0.000543492 -0.005812342 -0.000570895 -0.002509732 -0.007960995 0.000642121 0.002675146 -0.007900508 -0.003340181 0.000778367 0.002860002 0.043075090 0.010941598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.056926669262 -425.056939779976 -0.000013110714 -425.056938897032 0.000000882944 -425.056939872695 -0.000000975662 -425.056939895019 -0.000000022324 -425.056939896797 -0.000000001778 -425.056939896891 -0.000000000093 -425.056939896891 0.000000000000 -425.056939897 8 4.229231387323e+02 -1.977082751306e+03 6.364763840702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25706937. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -18.791959 -18.751213 -10.023492 -9.969352 -9.902081 -9.892840 -9.887240 -9.884460 -9.881913 -0.992441 -0.919272 -0.742394 -0.676096 -0.663299 -0.625475 -0.568253 -0.546485 -0.455838 -0.426431 -0.419811 -0.411739 -0.400043 -0.386218 -0.370625 -0.367527 -0.351727 -0.341045 -0.334042 -0.327123 -0.318748 -0.311622 -0.294975 -0.288630 -0.276720 -0.247329 -0.214198 -0.038777 0.050361 0.083854 0.095179 0.104405 0.115807 0.123747 0.132508 0.143637 0.148366 0.159549 0.161252 0.169940 0.172064 0.179862 0.181597 0.189601 0.194490 0.200948 0.208393 0.212716 0.241936 0.250586 0.257348 0.259098 0.279119 0.287134 0.293358 0.313630 0.328178 0.350201 0.356241 0.372818 0.375250 0.390812 0.398519 0.434307 0.455007 0.477442 0.495722 0.507330 0.528963 0.578435 0.596314 0.628765 0.659502 0.724665 0.842083 0.849353 0.866829 0.882231 0.897063 0.921070 0.949416 0.959489 1.040434 1.054362 1.059473 1.072529 1.086896 1.097440 1.109098 1.131894 1.155507 1.168846 1.182015 1.191459 1.255407 1.267674 1.321575 1.363345 1.657114 1.750371 22.372895 22.474707 22.603828 22.616484 22.635086 22.640947 22.665743 41.531064 41.550997 29.115697 29.117041 15.958468 15.962392 15.954888 15.957421 15.955425 15.955626 15.957415 2.483767 2.789528 1.489620 1.481565 1.398725 1.351784 1.432551 1.653990 1.586004 1.398623 1.244963 1.490469 1.057243 1.439210 1.202014 1.030413 1.308414 1.092886 1.248605 1.505451 1.168031 1.338692 1.502620 1.241474 1.903706 2.274402 2.412444 2.245618 2.215728 1.144620 1.049649 1.226825 1.154798 1.118360 1.156894 1.003567 0.861948 1.236628 1.405806 1.392347 1.040242 1.430303 0.991062 1.172174 1.046259 1.256355 1.257554 1.352103 1.391555 1.393644 1.330343 1.236600 1.578577 1.543571 1.695998 1.548659 1.159594 1.888448 1.604288 2.110926 2.432129 2.141511 2.276132 2.101977 1.929536 2.212250 2.781959 2.080526 2.089933 1.860093 1.874107 2.677545 2.458746 2.778245 2.993342 2.582400 2.970228 2.755765 2.768564 2.941732 3.072972 3.118606 2.789075 2.854453 2.568711 2.624908 2.592916 2.705009 2.636202 2.741572 2.651907 2.806014 2.673503 2.805407 2.697981 2.699044 2.943886 2.706214 5.183849 5.286658 57.405610 57.417828 57.407594 57.388548 57.375989 57.393129 57.383774 105.843816 105.847657 4.229231387323D+02 PT842.500S 2017-04-17T01:43:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.252350 -0.243984 0.419513 -0.454793 -0.784760 -0.781736 -0.717247 0.304450 -0.776547 0.274946 0.209460 0.221353 0.278680 0.222780 0.217844 0.228440 0.240069 0.219692 0.222007 0.224237 0.243527 0.242763 0.241657 0.00000 -9.89284 -9.88724 -9.88446 -9.88191 -0.99244 -0.91927 -0.74239 -0.67610 -0.66330 -0.62548 -0.56825 -0.54648 -0.45584 -0.42643 -0.41981 -0.41174 -0.40004 -0.38622 -0.37063 -0.36753 -0.35173 -0.34105 -0.33404 -0.32712 -0.31875 -0.31162 -0.29497 -0.28863 -0.27672 -0.24733 -0.21420 -0.03878 0.05036 0.08385 0.09518 0.10441 0.11581 0.12375 0.13251 0.14364 0.14837 0.15955 0.16125 0.16994 0.17206 0.17986 0.18160 0.18960 0.19449 0.20095 0.20839 0.21272 0.24194 0.25059 0.25735 0.25910 0.27912 0.28713 0.29336 0.31363 0.32818 0.35020 0.35624 0.37282 0.37525 0.39081 0.39852 0.43431 0.45501 0.47744 0.49572 0.50733 0.52896 0.57843 0.59631 0.62877 0.65950 0.72466 0.84208 0.84935 0.86683 0.88223 0.89706 0.92107 0.94942 0.95949 1.04043 1.05436 1.05947 1.07253 1.08690 1.09744 1.10910 1.13189 1.15551 1.16885 1.18201 1.19146 1.25541 1.26767 1.32158 1.36334 1.65711 1.75037 22.37290 22.47471 22.60383 22.61648 22.63509 22.64095 22.66574 41.53106 41.55100 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 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 -18.79196 -18.75121 -10.02349 -9.96935 -9.90208 -9.89284 -9.88724 -9.88446 -9.88191 -0.99244 -0.91927 -0.74239 -0.67610 -0.66330 -0.62548 -0.56825 -0.54648 -0.45584 -0.42643 -0.41981 -0.41174 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13242 0.85927 0.94805 0.91595 0.99006 1.22791 1.19213 0.17679 0.45543 0.39690 1.13253 0.85917 0.97373 0.86253 1.29650 1.03081 1.05167 0.44580 0.39252 0.22067 1.17462 0.81392 0.75555 0.45614 0.69552 0.89747 0.86343 0.00619 -0.02083 -0.01883 1.17428 0.81424 0.72348 0.63246 0.92336 0.84787 0.89465 0.17926 0.03872 0.16417 1.17423 0.81428 0.72411 0.70902 0.92965 0.87543 0.91499 0.21318 0.15690 0.21406 1.17423 0.81425 0.72567 0.70773 0.89812 0.93101 0.88908 0.18388 0.24467 0.16886 1.17424 0.81436 0.72332 0.69267 0.92305 0.87668 0.90702 0.23287 0.15989 0.20286 1.17469 0.81406 0.81406 0.22488 0.83389 0.71877 0.87098 0.04612 0.14801 0.05480 1.17418 0.81431 0.72657 0.71838 0.89371 0.93320 0.91491 0.17380 0.21447 0.19384 0.51027 0.23622 0.51231 0.29063 0.50880 0.27999 0.50717 0.22884 0.50913 0.27074 0.50889 0.28740 0.50978 0.26389 0.51043 0.25152 0.51042 0.27171 0.51048 0.26358 0.51247 0.27149 0.50375 0.25163 0.50379 0.25267 0.50564 0.25192 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 O O C C C C C C C H H H H H H H H H H H H H H -0.294908 -0.265918 0.376821 -0.392499 -0.725849 -0.737510 -0.706956 0.299741 -0.757356 0.253515 0.197063 0.211217 0.263996 0.220122 0.203703 0.226324 0.238046 0.217872 0.225945 0.216036 0.244617 0.243538 0.242439 0.00000 4.78116279e-01 -1.42911854e-01 -6.10480188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2153 -0.3632 -1.5517 2.0041 -52.5510 -54.6610 -59.6371 -0.6236 5.6440 -0.9301 3.0654 0.9554 -4.0207 -0.6236 5.6440 -0.9301 -15.7145 -5.5089 -2.3190 -4.4621 -2.0454 -10.3779 2.0075 -1.5075 -0.6286 1.4842 -924.3913 -496.3720 -346.7873 4.9149 2.0247 14.5022 10.2731 -14.3169 0.3464 -241.1980 -224.5338 -135.0035 -3.1736 -2.1030 7.4190 0 -425.0569399 6.735E-9 4.741E-5 2.2790202,0.7102944,-2.9893146,-0.4636609,4.1961919,-0.6915045 C01 [X(C7H14O2)] 0.4781163 -0.1429119 -0.6104802 @ 0.000131534 -0.000082796 0.000024394 0.000025173 -0.000008302 0.000127885 -0.000154297 0.000091837 -0.000064294 0.000055165 0.000053875 0.000078088 0.000038104 -0.000053340 0.000132543 -0.000006006 -0.000032210 -0.000067182 0.000022507 0.000005922 0.000009883 -0.000073772 0.000011873 -0.000120152 -0.000032758 0.000042288 0.000061783 -0.000020443 -0.000000504 -0.000011833 -0.000002423 -0.000015923 -0.000029720 -0.000004284 0.000009290 -0.000047900 -0.000031030 0.000014524 -0.000031179 -0.000008667 -0.000009500 -0.000023892 0.000015811 -0.000003999 -0.000003244 0.000000628 -0.000008126 0.000009537 0.000005494 0.000017819 0.000012713 0.000001932 -0.000004973 -0.000003606 0.000008175 0.000000202 0.000003363 -0.000000541 -0.000017719 -0.000024202 0.000004593 -0.000002335 -0.000012905 0.000010447 -0.000008843 -0.000022522 0.000014659 0.000000941 0.000002443 116.0737 AuxInfo=1/0/N:7,9,5,6,4,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1s2;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000012238 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,9,5,6,4,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1s2;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8416.inp" -scrdir="/scratch/" chk=000012238-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000012238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000082 0.131991 0.036143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.419644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.6262976165 118 272 118 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,5,6,4,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1s2;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349383 0.000000 1.530267 2.925126 0.000000 2.528072 3.078210 1.552471 0.000000 2.501332 3.085474 1.542380 2.556959 0.000000 2.382254 4.367377 1.538284 2.574593 2.540847 0.000000 3.031200 3.811039 2.617308 1.542932 3.963865 3.133857 0.000000 1.392440 1.254009 2.550177 3.103082 3.085398 3.724617 3.595439 0.000000 2.379781 2.464759 3.843855 4.469058 4.435415 4.706170 4.623561 1.517983 0.000000 2.824619 2.434604 2.168324 1.103883 2.713090 3.507559 2.178806 2.885378 4.318698 0.000000 3.461643 4.003233 2.149897 1.108929 2.777282 2.801406 2.180693 4.130022 5.533611 1.778304 0.000000 3.459340 4.036071 2.175551 2.842661 1.105734 2.784690 4.301898 4.136108 5.517511 3.106853 2.608988 0.000000 2.824476 2.470371 2.196439 2.773471 1.101462 3.505679 4.215182 2.888059 4.296400 2.468027 3.098439 1.792420 0.000000 2.696569 3.539700 2.189204 3.517133 1.104487 2.779874 4.789583 3.313722 4.411459 3.719209 3.797495 1.788439 1.795762 0.000000 3.376152 5.100960 2.178238 2.817159 2.841580 1.104959 3.464857 4.642513 5.742876 3.802202 2.591094 2.635569 3.841893 3.207192 0.000000 2.628622 4.724778 2.183063 3.528575 2.736490 1.103575 4.149771 3.956893 4.742085 4.334377 3.791537 3.061154 3.760766 2.515857 1.793293 0.000000 2.584510 4.716377 2.191828 2.850895 3.502986 1.102324 2.822376 3.926037 4.690734 3.852070 3.212859 3.821456 4.356842 3.763151 1.793814 1.785416 0.000000 4.021553 4.337418 3.557298 2.185056 4.737766 4.152318 1.104943 4.361404 5.387077 2.480145 2.540985 4.966593 4.834113 5.664504 4.323399 5.201014 3.865262 0.000000 2.688596 3.444222 2.875323 2.198082 4.273935 3.473496 1.104697 3.043569 3.802930 2.569906 3.106978 4.847262 4.439331 4.958505 4.083016 4.327576 3.026822 1.784103 0.000000 3.452583 4.720623 2.941147 2.211579 4.371370 2.878072 1.104827 4.311356 5.224750 3.111504 2.529351 4.583889 4.853769 5.095255 3.075527 3.909070 2.308659 1.783089 1.786072 0.000000 2.645267 3.175556 4.110039 5.048254 4.533764 4.755716 5.327107 2.162434 1.103768 5.016559 6.044794 5.622180 4.527588 4.238071 5.823287 4.533564 4.812251 6.199995 4.583713 5.791303 0.000000 2.644304 3.177555 4.114940 4.587851 5.020349 4.762012 4.375038 2.163142 1.103875 4.589161 5.676162 6.046162 5.016197 5.074400 5.816150 4.886924 4.488488 5.124139 3.408796 4.861876 1.777339 0.000000 3.325058 2.611408 4.682205 5.136760 5.110331 5.699396 5.308690 2.152832 1.099598 4.773071 6.203598 6.194205 4.755168 5.124367 6.697819 5.767137 5.723527 5.926178 4.463329 6.034472 1.802814 1.802938 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:7,9,5,6,4,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1s2;s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0467899 1.1745345 1.0675879 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= 3403 NPrTT= 16884 LenC2= 3332 LenP2D= 11864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.55D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.755029873376 -424.857037297231 -0.102007423855 -424.905325124002 -0.048287826771 -424.475703501961 0.429621622041 -425.022087874420 -0.546384372459 -425.055293220128 -0.033205345708 -425.056707785984 -0.001414565856 -425.056814801307 -0.000107015323 -425.056822073604 -0.000007272297 -425.056919728139 -0.000097654535 -425.056919623886 0.000000104253 -425.056919870946 -0.000000247060 -425.056919958557 -0.000000087612 -425.056919970517 -0.000000011959 -425.056919970726 -0.000000000209 -425.056919970773 -0.000000000047 -425.056919970767 0.000000000006 -425.056919971 17 4.229232959215e+02 -1.977082905034e+03 6.364763915254e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25707373. IVT= 62220 IEndB= 62220 NGot= 4160749568 MDV= 4136036618 LenX= 4136036618 LenY= 4136022253 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25708596. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 9.27D+01 4.21D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 4.34D+01 1.50D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 8.07D-02 3.57D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 1.89D-05 4.62D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 6.61D-10 4.38D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 4.85D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.977 2.665 75.824 0.325 -0.071 78.315 135.861 5.656 109.092 -5.627 -3.855 147.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT454.300S 2017-04-17T01:47:07.000+02:00 -18.79196 -18.75121 -10.02350 -9.96935 -9.90208 -9.89284 -9.88725 -9.88444 -9.88191 -0.99244 -0.91927 -0.74239 -0.67610 -0.66330 -0.62548 -0.56825 -0.54649 -0.45584 -0.42643 -0.41981 -0.41174 -0.40004 -0.38622 -0.37062 -0.36752 -0.35172 -0.34105 -0.33405 -0.32713 -0.31875 -0.31162 -0.29497 -0.28863 -0.27672 -0.24733 -0.21420 -0.03879 0.05036 0.08386 0.09518 0.10440 0.11581 0.12375 0.13251 0.14364 0.14837 0.15956 0.16125 0.16995 0.17206 0.17986 0.18160 0.18960 0.19449 0.20095 0.20840 0.21271 0.24194 0.25058 0.25735 0.25909 0.27913 0.28714 0.29336 0.31363 0.32816 0.35021 0.35624 0.37283 0.37526 0.39083 0.39849 0.43429 0.45501 0.47743 0.49575 0.50731 0.52901 0.57844 0.59632 0.62876 0.65952 0.72467 0.84209 0.84934 0.86685 0.88223 0.89706 0.92106 0.94940 0.95950 1.04043 1.05435 1.05947 1.07253 1.08689 1.09744 1.10910 1.13190 1.15551 1.16884 1.18201 1.19145 1.25541 1.26769 1.32157 1.36334 1.65710 1.75036 22.37289 22.47471 22.60383 22.61648 22.63509 22.64095 22.66574 41.53106 41.55100 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 O O C C C C C C C H H H H H H H H H H H H H H -0.294838 -0.265880 0.376640 -0.392228 -0.725643 -0.737508 -0.706998 0.299621 -0.757335 0.253446 0.197019 0.211150 0.263957 0.220073 0.203699 0.226323 0.238059 0.217864 0.225942 0.216029 0.244627 0.243537 0.242444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.294838 -0.265880 0.376640 0.058237 -0.030463 -0.069426 -0.047162 0.299621 -0.026727 0.00000 -4.46382412e-01 -1.12569108e-01 6.40274430e-01 9.19773749e+01 2.66499036e+00 7.58241191e+01 3.25441468e-01 -7.08115284e-02 7.83153253e+01 -19.3237 -7.5014 -0.0007 0.0004 0.0008 9.7745 16.7460 52.9067 84.8787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2806 52.6119 84.8771 132.7381 170.4635 184.4780 212.1864 236.3676 254.9176 314.8023 333.3009 334.9457 403.1605 440.1024 500.6131 573.8107 594.2567 706.6546 770.8381 794.4778 893.8738 922.6409 933.2675 992.2825 997.2927 1008.7034 1038.2774 1060.3673 1070.8860 1155.6886 1203.4804 1224.3477 1245.4689 1302.1062 1352.0709 1376.5616 1378.3418 1391.1540 1396.1261 1449.6883 1451.7682 1454.5319 1463.2354 1468.2393 1472.4573 1479.7290 1487.9762 1497.5743 1637.5350 2985.0528 2986.7566 2989.8769 2995.9914 3005.7299 3058.1266 3080.2074 3080.9722 3086.4793 3093.1341 3094.5248 3104.3569 3113.6174 3140.4452 1.1192 2.8082 2.7952 2.3365 2.3780 1.1252 1.6129 1.3786 1.4459 2.8084 2.5921 2.8431 2.7069 2.4554 2.8633 3.1250 3.7165 4.7617 1.6333 1.7606 3.8982 2.0779 1.5751 1.2981 1.7795 1.5251 1.6726 1.4607 2.3611 2.2025 3.0287 2.9111 2.0482 1.6391 1.4654 1.2341 1.2426 1.2167 1.2180 1.0562 1.0702 1.0478 1.0645 1.0615 1.0571 1.0470 1.0503 1.0538 8.3918 1.0496 1.0465 1.0390 1.0381 1.0363 1.0963 1.0990 1.0986 1.1003 1.0992 1.0975 1.0994 1.0996 1.1011 0.0001 0.0046 0.0119 0.0243 0.0407 0.0226 0.0428 0.0454 0.0554 0.1640 0.1697 0.1879 0.2592 0.2802 0.4228 0.6062 0.7733 1.4010 0.5718 0.6548 1.8351 1.0422 0.8083 0.7531 1.0428 0.9143 1.0623 0.9677 1.5953 1.7332 2.5845 2.5711 1.8719 1.6374 1.5783 1.3779 1.3909 1.3874 1.3988 1.3078 1.3289 1.3062 1.3428 1.3482 1.3504 1.3507 1.3701 1.3925 13.2583 5.5102 5.5004 5.4725 5.4897 5.5163 6.0406 6.1432 6.1442 6.1757 6.1963 6.1920 6.2421 6.2809 6.3980 1.7922 0.4196 3.3341 0.0965 4.3017 0.5637 2.9653 0.6348 0.7262 2.2934 4.0876 2.1588 0.6799 3.6026 0.5883 5.1448 1.7761 7.0038 4.7868 10.3580 31.0297 26.0673 4.3230 10.5814 66.8875 10.7312 9.4224 7.7057 4.5654 191.5868 105.8680 118.4373 12.3339 3.9872 9.8190 40.0107 41.0104 30.3923 15.3414 1.6633 35.1903 17.3670 3.0820 20.7702 3.5513 11.1840 22.2546 10.2865 168.1534 25.6557 20.5727 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