Gaussian 09 GINC-KIMIK2155 CBGUSER 000006272 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.0056699999999 0 1 AuxInfo=1/0/N:10,13,9,6,8,12,7,14,11,1,5,3,2,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1/rA:24IOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s2s4s7;s1s9;s10;s3s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28842.inp" -scrdir="/scratch/" chk=000006272.chk nprocshared=12 mem=21GB #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 000006272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13 12 11 23 14 24 11 7 20 21 7 8 15 16 11 17 9 10 12 18 13 19 14 14 22 2.09 1.3581 0.9809 1.3634 0.9727 1.223 1.4642 1.0193 1.0192 1.5348 1.512 1.0988 1.0992 1.5158 1.096 1.3847 1.3846 1.3948 1.0871 1.3949 1.0861 1.3949 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 7 7 20 7 7 7 8 8 15 5 5 5 6 6 11 6 6 9 8 8 12 8 8 13 2 2 4 1 1 9 10 10 14 3 3 12 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 20 21 21 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 12 18 18 13 19 19 4 7 7 9 14 14 14 22 22 12 13 13 111.8847 108.1921 110.1551 109.9884 106.7282 112.6554 111.0059 110.1767 109.5018 107.8516 105.3455 109.5732 106.747 107.5456 111.2677 111.859 109.6492 119.3087 119.2136 121.4776 119.2637 120.013 120.7231 119.2595 121.2766 119.4637 123.4508 110.5775 125.9589 118.4977 121.5008 120.0015 120.0034 119.5786 120.418 121.8494 118.1564 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 24 24 20 20 20 21 21 21 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 5 5 6 6 17 17 6 6 10 10 6 6 9 9 8 8 18 18 8 8 19 19 1 1 9 9 10 10 22 22 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 14 14 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 7 12 13 6 11 17 6 11 17 5 11 17 5 11 17 5 11 17 9 10 9 10 9 10 2 4 2 4 2 4 12 18 12 18 13 19 13 19 1 14 1 14 14 22 14 22 3 13 3 13 3 12 3 12 -0.634 -179.4016 0.0144 -179.9954 -59.6631 60.9351 178.5436 -177.0352 -56.4371 61.1714 -159.6591 82.5296 -40.4908 77.1265 -40.6849 -163.7052 -39.1761 -156.9875 79.9922 -90.0044 90.0015 34.0444 -145.9496 148.1867 -31.8074 145.4116 -33.3181 -95.0807 86.1896 29.1977 -149.5319 179.9928 -0.1946 -0.0133 179.7993 179.9902 -0.1673 -0.0037 179.8388 -179.955 0.0143 0.2338 -179.7969 0.0197 179.9647 -179.8257 0.1193 -0.0402 179.9699 179.9915 0.0016 179.991 -0.0187 0.0465 -179.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 5356 NPrTT= 27105 LenC2= 5019 LenP2D= 17364. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 5.71D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00384 0.00493 0.00604 0.01625 0.02061 0.02156 0.02158 0.02162 0.02167 0.02176 0.02187 0.02225 0.02241 0.02297 0.02370 0.03456 0.04482 0.04904 0.05301 0.05723 0.06319 0.09184 0.12624 0.14363 0.15363 0.15922 0.15993 0.16007 0.16044 0.16112 0.16254 0.18248 0.18390 0.22340 0.23032 0.23503 0.23710 0.24577 0.24980 0.25346 0.25674 0.26307 0.28667 0.31089 0.33452 0.33836 0.34057 0.34665 0.35201 0.35254 0.35477 0.37465 0.42506 0.43902 0.44183 0.44513 0.46019 0.46812 0.47910 0.48890 0.51483 0.52029 0.52686 0.53511 0.94168 RFO step: Lambda=-1.23758300D-08. 1 2 3 0.00120695 0.00000128 0.00000000 0.00000115 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4.08723 2.64924 1.88326 2.63528 1.88195 2.36866 2.79163 1.93821 1.93585 2.93004 2.87527 2.09109 2.08729 2.90867 2.08397 2.67998 2.68311 2.66255 2.06799 2.65695 2.07200 2.68208 2.67737 2.06720 1.91207 1.92767 1.98954 2.00214 1.96894 1.97872 1.88896 1.85201 1.92683 1.93195 1.88134 1.92286 1.91543 1.88809 1.93278 1.91597 1.88784 2.10896 2.10895 2.06512 2.09873 2.08441 2.10002 2.11819 2.08561 2.07934 2.13119 1.94306 2.20583 2.09032 2.07492 2.11794 2.10125 2.12685 2.05507 2.17457 2.04348 2.06514 -0.01276 -3.07487 0.00258 3.14072 -1.05614 1.07645 3.13260 2.91935 -1.23125 0.82490 -3.01115 1.14973 -0.93363 1.12829 -0.99402 -3.07738 -0.88703 -3.00933 1.19049 -1.60276 1.51949 0.51993 -2.64100 2.60164 -0.55928 1.63453 -1.42342 -2.52198 0.70325 -0.42177 2.80346 3.12121 -0.01246 -0.00153 -3.13520 -3.12101 0.02989 0.00173 -3.13056 3.13860 0.00020 -0.01099 3.13379 -0.00057 -3.13586 3.13175 -0.00354 0.00064 -3.13746 3.13908 0.00097 -3.13915 -0.00078 -0.00361 3.13476 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00001 -0.00001 0.00010 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00002 0.00003 0.00000 -0.00003 0.00021 0.00011 -0.00016 -0.00008 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00012 -0.00012 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00017 -0.00041 0.00003 0.00000 -0.00035 -0.00043 -0.00030 -0.00030 -0.00038 -0.00025 -0.00023 -0.00037 -0.00017 -0.00028 -0.00041 -0.00021 -0.00023 -0.00037 -0.00017 -0.00072 -0.00070 -0.00068 -0.00067 -0.00066 -0.00064 0.00279 0.00253 0.00279 0.00252 0.00257 0.00231 -0.00001 -0.00006 -0.00002 -0.00007 0.00001 0.00002 0.00003 0.00003 -0.00004 0.00000 0.00002 0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00010 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00007 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00004 -0.00005 -0.00003 -0.00009 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00006 -0.00006 0.00008 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00007 -0.00006 -0.00027 -0.00020 -0.00028 -0.00005 0.00002 -0.00006 0.00008 0.00010 0.00004 0.00009 0.00011 0.00005 0.00010 0.00011 0.00006 0.00009 0.00000 0.00007 -0.00002 0.00006 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00008 0.00008 -0.00011 -0.00015 -0.00003 -0.00006 0.00010 0.00006 0.00001 -0.00003 0.00003 0.00002 0.00007 0.00006 0.00000 -0.00001 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00011 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00009 -0.00004 -0.00009 -0.00001 0.00000 -0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00014 0.00005 -0.00007 -0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00014 -0.00038 -0.00005 -0.00006 -0.00061 -0.00062 -0.00058 -0.00034 -0.00035 -0.00031 -0.00015 -0.00027 -0.00013 -0.00018 -0.00030 -0.00016 -0.00014 -0.00026 -0.00011 -0.00063 -0.00070 -0.00061 -0.00069 -0.00059 -0.00067 0.00276 0.00250 0.00278 0.00252 0.00265 0.00239 -0.00012 -0.00021 -0.00005 -0.00014 0.00011 0.00007 0.00004 0.00000 -0.00001 0.00002 0.00008 0.00012 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 4.08721 2.64922 1.88326 2.63526 1.88195 2.36864 2.79164 1.93822 1.93586 2.93015 2.87525 2.09110 2.08729 2.90862 2.08396 2.67998 2.68311 2.66257 2.06799 2.65694 2.07200 2.68208 2.67737 2.06720 1.91211 1.92768 1.98945 2.00210 1.96884 1.97870 1.88896 1.85197 1.92686 1.93200 1.88132 1.92284 1.91557 1.88814 1.93270 1.91593 1.88778 2.10897 2.10895 2.06511 2.09873 2.08444 2.09999 2.11819 2.08561 2.07934 2.13123 1.94311 2.20576 2.09032 2.07492 2.11794 2.10126 2.12684 2.05507 2.17456 2.04348 2.06514 -0.01290 -3.07526 0.00253 3.14066 -1.05675 1.07582 3.13201 2.91901 -1.23160 0.82459 -3.01130 1.14946 -0.93376 1.12810 -0.99432 -3.07754 -0.88716 -3.00959 1.19038 -1.60339 1.51879 0.51931 -2.64169 2.60105 -0.55995 1.63729 -1.42092 -2.51920 0.70577 -0.41912 2.80585 3.12109 -0.01267 -0.00158 -3.13534 -3.12089 0.02996 0.00177 -3.13056 3.13859 0.00022 -0.01090 3.13391 -0.00058 -3.13588 3.13178 -0.00351 0.00067 -3.13742 3.13907 0.00098 -3.13915 -0.00080 -0.00361 3.13475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.007192 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.657067e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13 12 11 23 14 24 11 7 20 21 7 8 15 16 11 17 9 10 12 18 13 19 14 14 22 2.1629 1.4019 0.9966 1.3945 0.9959 1.2534 1.4773 1.0257 1.0244 1.5505 1.5215 1.1066 1.1045 1.5392 1.1028 1.4182 1.4198 1.409 1.0943 1.406 1.0965 1.4193 1.4168 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 7 7 20 7 7 7 8 8 15 5 5 5 6 6 11 6 6 9 8 8 12 8 8 13 2 2 4 1 1 9 10 10 14 3 3 12 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 20 21 21 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 12 18 18 13 19 19 4 7 7 9 14 14 14 22 22 12 13 13 109.5534 110.4475 113.992 114.7141 112.8117 113.3722 108.2295 106.1124 110.3994 110.6927 107.793 110.1715 109.7459 108.1797 110.7399 109.777 108.1655 120.8345 120.834 118.3224 120.2482 119.428 120.3222 121.3636 119.4966 119.1376 122.1084 111.3291 126.385 119.7665 118.8841 121.3491 120.3929 121.8596 117.7466 124.5936 117.0825 118.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 24 24 20 20 20 21 21 21 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 5 5 6 6 17 17 6 6 10 10 6 6 9 9 8 8 18 18 8 8 19 19 1 1 9 9 10 10 22 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 11 11 14 14 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 7 12 13 6 11 17 6 11 17 5 11 17 5 11 17 5 11 17 9 10 9 10 9 10 2 4 2 4 2 4 12 18 12 18 13 19 13 19 1 14 1 14 14 22 14 22 3 13 3 13 3 12 3 -0.7312 -176.1773 0.1477 179.95 -60.5123 61.6759 179.4845 167.2665 -70.5453 47.2633 -172.5261 65.8748 -53.4931 64.646 -56.9532 -176.3211 -50.8229 -172.422 68.2101 -91.8316 87.0606 29.7897 -151.3181 149.0631 -32.0446 93.6519 -81.5562 -144.4989 40.293 -24.1656 160.6263 178.832 -0.7141 -0.0875 -179.6336 -178.8206 1.7123 0.0989 -179.3682 179.8286 0.0112 -0.6294 179.5532 -0.0327 -179.6717 179.4362 -0.2028 0.0369 -179.7632 179.8559 0.0558 -179.8601 -0.045 -0.2066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0056699999999 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4.471436 6.055438 3.850103 4.665316 2.451443 1.408963 2.801759 4.507052 0.000000 4.438677 5.586558 2.398137 5.630233 5.963505 3.857209 4.639861 2.463897 2.824858 1.405996 5.130463 2.435127 0.000000 3.107738 5.767847 1.394528 5.531538 6.592640 4.383150 5.183048 2.861791 2.465830 2.449444 5.296077 1.419298 1.416801 0.000000 5.600874 4.086737 6.269510 2.712532 2.751092 1.106557 2.168406 2.170997 2.702789 3.423996 2.736553 4.089988 4.603164 4.888540 0.000000 6.509781 4.507602 6.242429 4.001860 2.605739 1.104548 2.138849 2.173193 3.416426 2.717674 3.463607 4.588855 4.101178 4.886512 1.786471 0.000000 6.638485 2.456117 6.318165 3.318127 2.101198 2.185712 1.102791 2.773091 3.792859 3.150209 2.154918 4.806249 4.322821 5.048143 3.083903 2.521735 0.000000 3.175398 4.167123 4.663010 2.667025 4.676358 2.758495 3.513219 2.175745 1.094332 3.430363 3.118382 2.177064 3.919172 3.455510 2.496921 3.740446 4.122759 0.000000 6.060976 5.072458 4.560715 5.287751 4.459665 2.762309 3.449391 2.179728 3.432530 1.096456 4.520264 3.898152 2.163398 3.436467 3.754343 2.519409 3.020653 4.339769 0.000000 7.784833 3.708125 8.396570 3.080195 1.025655 2.748374 2.113397 4.203316 4.932130 5.184767 2.741824 6.309137 6.510874 7.011764 2.590537 2.933248 2.991591 4.650496 5.119942 0.000000 8.390977 3.142134 8.588246 3.677347 1.024409 3.403090 2.120648 4.647813 5.535664 5.317513 2.819598 6.777858 6.603419 7.263148 3.739660 3.515806 2.387729 5.468581 5.076352 1.707658 0.000000 5.262162 6.380145 2.575541 6.644454 6.718256 4.747184 5.455643 3.463715 3.918500 2.190238 6.048017 3.416806 1.093913 2.155708 5.566045 4.824845 4.983851 5.012784 2.517445 7.343997 7.294831 0.000000 6.301788 0.996579 7.226206 2.404853 4.020609 4.444833 3.300456 4.678065 4.640863 5.506307 1.973255 5.431484 6.190593 6.171163 4.678255 5.346391 3.437468 4.390382 5.921031 4.345971 3.919577 7.017403 0.000000 2.686088 7.175781 0.995886 6.879321 8.421826 6.235335 6.982980 4.730490 3.958009 4.421736 6.829844 2.559083 3.242875 1.976573 6.596127 6.813013 6.873123 4.683265 5.372865 8.784309 9.066946 3.553726 7.373215 0.000000 0.7394157 0.2225599 0.1870815 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5356 NPrTT= 27105 LenC2= 5010 LenP2D= 17263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 6.36D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -639.708314007918 -639.704479724745 0.003834283174 -639.929410264398 -0.224930539654 -639.882762306372 0.046647958027 -639.997970910124 -0.115208603752 -640.005617652187 -0.007646742063 -640.006243227666 -0.000625575479 -640.006349124874 -0.000105897208 -640.006354364102 -0.000005239228 -640.006355038328 -0.000000674226 -640.006355089728 -0.000000051400 -640.006355105437 -0.000000015709 -640.006355106394 -0.000000000957 -640.006355106537 -0.000000000143 -640.006355106553 -0.000000000016 -640.006355106555 -0.000000000002 -640.006355107 16 6.300626653419e+02 -3.177826645665e+03 1.064533775756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87265303. IVT= 99259 IEndB= 99259 NGot= 2818572288 MDV= 2733432669 LenX= 2733432669 LenY= 2733406307 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.75305264e-01 4.58589100e-01 2.17882504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010510678 0.019243041 -0.001976300 0.019072929 0.004063187 0.020370779 0.018043990 -0.016336738 0.010172627 -0.030951350 0.024172997 -0.024270552 -0.005441703 -0.013485517 -0.001011234 0.012473168 -0.001540763 -0.004874880 -0.015021011 -0.007163070 -0.004194518 -0.032890797 -0.001885794 -0.012790279 0.005605687 0.011666324 -0.002203859 0.013782563 -0.009482087 0.008018947 0.025029584 -0.020042816 0.010341565 -0.014829718 0.002092102 -0.004962278 -0.003222771 -0.015851870 0.004001578 0.002708629 -0.002761873 0.001907173 -0.005175485 0.004691029 -0.002723285 -0.007205290 -0.004475498 0.004555434 0.006551578 0.000096027 0.001658094 -0.002120097 0.003398756 -0.002067422 -0.003601096 -0.004958498 -0.000263383 -0.003412542 0.000696366 -0.010740762 -0.007735295 -0.003663623 0.008258931 0.006622067 -0.000547242 0.002075943 -0.002111570 0.013590070 0.001559471 0.013317852 0.018485490 -0.000841791 0.032890797 0.011500718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.024876893870 -640.025705843910 -0.000828950040 -640.025700486625 0.000005357285 -640.025711502570 -0.000011015945 -640.025712370461 -0.000000867891 -640.025712999954 -0.000000629494 -640.025713010895 -0.000000010941 -640.025713013775 -0.000000002880 -640.025713013932 -0.000000000157 -640.025713013944 -0.000000000012 -640.025713013950 -0.000000000006 -640.025713014 11 6.290880965554e+02 -3.150045542778e+03 1.051422751984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87265303. IVT= 99259 IEndB= 99259 NGot= 2818572288 MDV= 2733432669 LenX= 2733432669 LenY= 2733406307 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= 13041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818810 -18.799260 -18.774059 -13.998835 -10.039947 -9.983829 -9.960089 -9.959741 -9.923075 -9.920151 -9.916416 -9.915567 -9.910710 -1.022725 -0.980724 -0.942863 -0.830362 -0.793565 -0.722188 -0.703919 -0.668672 -0.642740 -0.619173 -0.565276 -0.557266 -0.527320 -0.499241 -0.480750 -0.460962 -0.438007 -0.429172 -0.418709 -0.413157 -0.396675 -0.376193 -0.374074 -0.372005 -0.358771 -0.344450 -0.340491 -0.323896 -0.318381 -0.302986 -0.295859 -0.283408 -0.268758 -0.254205 -0.248823 -0.225193 -0.205086 -0.197726 -0.078418 -0.062877 -0.050440 -0.037912 0.021559 0.028491 0.043846 0.047757 0.060655 0.068235 0.083635 0.096024 0.108425 0.118845 0.126377 0.134616 0.147483 0.158168 0.163026 0.171850 0.178798 0.182388 0.191973 0.208412 0.218670 0.228293 0.242896 0.275846 0.277515 0.302828 0.308252 0.313105 0.332130 0.342831 0.347198 0.354410 0.359510 0.368063 0.370616 0.378377 0.395613 0.403305 0.406215 0.420094 0.436891 0.444199 0.452333 0.458143 0.464807 0.487007 0.494834 0.507522 0.511437 0.526552 0.544866 0.568736 0.589040 0.612163 0.623642 0.647716 0.651261 0.667015 0.698760 0.712017 0.727239 0.735640 0.746593 0.766179 0.810771 0.817080 0.832849 0.860545 0.876910 0.888756 0.907302 0.937887 0.945879 0.960825 0.974955 0.987770 1.011199 1.025593 1.054194 1.093974 1.118954 1.142972 1.144881 1.184616 1.228115 1.315412 1.356217 1.409159 1.456566 1.634216 1.701207 1.728602 13.402177 22.276932 22.389231 22.514741 22.562317 22.585492 22.637904 22.662945 22.691053 22.777866 31.456252 41.450119 41.519333 41.533631 29.116089 29.116455 29.117089 22.049136 15.957384 15.956855 15.956562 15.958831 15.955653 15.953980 15.954788 15.954693 15.956083 2.509125 2.572304 2.852474 1.769030 1.534078 1.536586 1.379258 1.719844 0.945008 1.698255 1.414220 1.770318 1.705617 1.457949 1.342674 1.313365 1.505639 1.474020 2.172633 1.402069 1.346060 1.636125 1.129951 1.275722 1.752485 1.567473 1.971180 1.391781 1.780632 1.466736 1.534452 2.379640 0.800007 0.653964 2.331858 1.012298 1.671222 1.764401 1.306674 2.268512 1.438470 1.682270 0.931898 1.140828 0.271438 0.505745 1.313423 1.102252 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03775 0.96627 0.99747 0.78659 1.04672 0.73826 0.43197 0.83198 0.02695 0.01179 0.02857 1.13238 0.85935 0.95581 0.88840 1.25728 1.09330 1.09036 0.51072 0.30582 0.31927 1.13230 0.85943 0.94868 0.90098 1.04328 1.13636 1.27676 0.29595 0.31470 0.49505 1.13254 0.85916 0.97569 0.85514 1.02740 1.17154 1.17690 0.38276 0.31044 0.35946 1.15931 0.83116 0.83507 0.77049 0.91032 1.19609 0.96840 0.16904 0.54322 0.16978 1.17425 0.81415 0.72150 0.69657 0.85595 0.94254 0.88444 0.08706 0.26034 0.14964 1.17438 0.81409 0.73639 0.57596 0.80851 0.84439 0.93712 0.01866 0.10021 0.19187 1.17438 0.81402 0.75292 0.39759 0.88818 0.88836 0.80994 -0.10670 -0.22349 0.10418 1.17439 0.81396 0.75486 0.55231 0.89106 0.91817 0.80692 0.07387 0.12636 0.22818 1.17440 0.81405 0.75180 0.55711 0.90289 0.91579 0.79252 0.09465 0.18232 0.20916 1.17475 0.81388 0.81517 0.25575 0.69845 0.92959 0.77522 0.19147 0.10627 0.04946 1.17448 0.81396 0.73315 0.73351 0.90446 0.76837 0.86500 0.20611 0.06737 0.26571 1.17435 0.81411 0.75131 0.52931 0.91628 0.88901 0.82139 0.07353 0.11353 0.23072 1.17444 0.81402 0.77407 0.30436 0.77521 0.92912 0.83020 0.02903 -0.14207 0.11822 0.51035 0.26019 0.50964 0.24861 0.51428 0.21555 0.51036 0.20913 0.51521 0.24417 0.49873 0.21941 0.49949 0.21043 0.51018 0.23341 0.47250 0.15152 0.47454 0.18336 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I O O O N C C C C C C C C C H H H H H H H H H H 0.095679 -0.412693 -0.403491 -0.251040 -0.552899 -0.586433 -0.201579 0.500619 -0.340088 -0.394701 0.189971 -0.532129 -0.313551 0.393388 0.229461 0.241748 0.270175 0.280515 0.240611 0.281861 0.290081 0.256412 0.375984 0.342098 0.00000 -8.70028562e-01 1.04699329e-02 3.50289037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2114 0.0266 0.8903 2.3840 -88.7021 -93.5593 -97.7506 3.1719 -3.2023 2.5674 4.6353 -0.2220 -4.4133 3.1719 -3.2023 2.5674 -183.1608 -103.9446 45.1390 -23.0702 -2.9781 20.5392 -58.7381 -30.8149 34.6712 -12.6538 -3546.2146 -1428.2556 -496.9074 -251.8613 118.7222 -382.9762 118.1698 188.8620 139.6012 -864.7569 -725.3554 -302.9080 54.7941 2.4602 -143.3204 0 -640.025713 4.454E-9 9.9E-6 3.4462238,-0.1650504,-3.2811734,2.3582441,-2.3808616,1.9087864 C01 [X(C9H10I1N1O3)] -0.8700286 0.0104699 0.350289 @ 0.000004498 -0.000006365 0.000004043 0.000001485 0.000004749 0.000003575 -0.000007897 -0.000000478 0.000003236 -0.000004820 -0.000010460 0.000020540 -0.000018826 -0.000010012 -0.000010826 0.000006613 -0.000010641 -0.000004069 0.000027446 0.000033611 0.000019286 0.000007988 -0.000006493 0.000002974 0.000001923 0.000006049 -0.000001536 -0.000007825 -0.000002276 -0.000003095 -0.000008744 0.000005097 -0.000043034 0.000006218 -0.000005275 0.000006851 -0.000000448 -0.000000303 0.000004099 0.000007008 -0.000007513 0.000007327 0.000001856 0.000000517 -0.000004714 -0.000002142 0.000006524 -0.000002485 -0.000005688 0.000008189 -0.000002248 0.000007051 -0.000005270 -0.000003063 -0.000003191 -0.000000813 0.000002115 -0.000005116 0.000011859 -0.000003602 -0.000005838 0.000008321 -0.000003335 -0.000005674 -0.000005294 0.000004185 0.000002118 -0.000002409 -0.000001956 0.000002005 -0.000011314 0.000005733 297.0056699999999 AuxInfo=1/0/N:10,13,9,6,8,12,7,14,11,1,5,3,2,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1/rA:24IOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s2s4s7;s1s9;s10;s3s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000006272 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10INO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0056699999999 0 1 AuxInfo=1/0/N:10,13,9,6,8,12,7,14,11,1,5,3,2,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1/rA:24IOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s2s4s7;s1s9;s10;s3s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31329.inp" -scrdir="/scratch/" chk=000006272-Freq.chk nprocshared=12 mem=21GB #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 000006272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000044 0.030300 0.011089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.372190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.5090077213 161 371 161 51 51 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0056699999999 AuxInfo=1/0/N:10,13,9,6,8,12,7,14,11,1,5,3,2,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1/rA:24IOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s2s4s7;s1s9;s10;s3s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.345609 0.000000 3.340128 6.904409 0.000000 5.369080 2.324758 6.777227 0.000000 7.695959 3.219202 7.955613 3.205948 0.000000 5.655779 3.693468 5.775558 2.984625 2.483159 0.000000 6.360913 2.429863 6.530563 2.495839 1.477268 1.550508 0.000000 4.455099 4.026573 4.254564 3.480914 3.848162 1.521525 2.567268 0.000000 3.112724 4.262304 3.767737 3.301306 4.753760 2.557011 3.437900 1.418186 0.000000 4.964615 4.774198 3.695722 4.750480 4.632249 2.558428 3.396863 1.419842 2.436768 0.000000 5.787678 1.401918 6.567867 1.253441 2.467362 2.542340 1.539203 3.108827 3.358796 4.153142 0.000000 2.162869 5.151812 2.491297 4.471436 6.055438 3.850103 4.665316 2.451443 1.408963 2.801759 4.507052 0.000000 4.438676 5.586559 2.398137 5.630233 5.963505 3.857209 4.639861 2.463897 2.824858 1.405996 5.130463 2.435127 0.000000 3.107738 5.767847 1.394528 5.531538 6.592639 4.383149 5.183047 2.861791 2.465830 2.449444 5.296077 1.419298 1.416801 0.000000 5.600873 4.086736 6.269510 2.712532 2.751091 1.106557 2.168406 2.170996 2.702789 3.423995 2.736552 4.089989 4.603164 4.888540 0.000000 6.509780 4.507602 6.242429 4.001859 2.605738 1.104548 2.138849 2.173192 3.416426 2.717674 3.463607 4.588855 4.101178 4.886512 1.786471 0.000000 6.638484 2.456117 6.318165 3.318126 2.101198 2.185712 1.102790 2.773090 3.792858 3.150209 2.154918 4.806248 4.322821 5.048142 3.083903 2.521735 0.000000 3.175398 4.167123 4.663010 2.667025 4.676358 2.758495 3.513219 2.175746 1.094332 3.430363 3.118382 2.177064 3.919172 3.455510 2.496920 3.740446 4.122759 0.000000 6.060976 5.072459 4.560715 5.287751 4.459665 2.762310 3.449391 2.179729 3.432530 1.096456 4.520264 3.898153 2.163398 3.436467 3.754344 2.519409 3.020653 4.339770 0.000000 7.784833 3.708126 8.396570 3.080194 1.025655 2.748375 2.113398 4.203316 4.932130 5.184766 2.741824 6.309137 6.510874 7.011763 2.590537 2.933248 2.991592 4.650495 5.119942 0.000000 8.390977 3.142134 8.588246 3.677346 1.024410 3.403090 2.120648 4.647813 5.535664 5.317512 2.819597 6.777858 6.603419 7.263148 3.739660 3.515806 2.387729 5.468581 5.076352 1.707658 0.000000 5.262162 6.380145 2.575541 6.644454 6.718256 4.747184 5.455643 3.463715 3.918500 2.190238 6.048017 3.416806 1.093913 2.155708 5.566045 4.824845 4.983851 5.012784 2.517445 7.343997 7.294831 0.000000 6.301787 0.996579 7.226206 2.404853 4.020610 4.444832 3.300456 4.678065 4.640863 5.506306 1.973255 5.431484 6.190593 6.171163 4.678255 5.346391 3.437468 4.390383 5.921032 4.345971 3.919577 7.017402 0.000000 2.686088 7.175781 0.995886 6.879321 8.421825 6.235334 6.982980 4.730490 3.958009 4.421736 6.829844 2.559083 3.242875 1.976574 6.596127 6.813013 6.873123 4.683265 5.372865 8.784309 9.066946 3.553726 7.373215 0.000000 C9H10INO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0056699999999 AuxInfo=1/0/N:10,13,9,6,8,12,7,14,11,1,5,3,2,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1/rA:24IOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s2s4s7;s1s9;s10;s3s12s13;s6;s6;s7;s9;s10;s5;s5;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7394157 0.2225599 0.1870815 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= 5356 NPrTT= 27105 LenC2= 5010 LenP2D= 17263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 6.36D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -639.744319177691 -639.707645386898 0.036673790793 -639.929449413638 -0.221804026740 -639.807229186712 0.122220226926 -639.995295270679 -0.188066083967 -640.024109810929 -0.028814540249 -640.025541829776 -0.001432018847 -640.025673233499 -0.000131403724 -640.025688495460 -0.000015261961 -640.025691483687 -0.000002988227 -640.025691606513 -0.000000122825 -640.025691620401 -0.000000013888 -640.025691621843 -0.000000001443 -640.025691622092 -0.000000000249 -640.025691622110 -0.000000000018 -640.025691622113 -0.000000000003 -640.025691622 16 6.290883220287e+02 -3.150046321233e+03 1.051423299861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87265567. IVT= 99523 IEndB= 99523 NGot= 2818572288 MDV= 2733432405 LenX= 2733432405 LenY= 2733406043 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571883 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87173410. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 7.48D-15 1.33D-09 XBig12= 3.25D+02 6.94D+00. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.48D-15 1.33D-09 XBig12= 8.70D+01 2.21D+00. 72 vectors produced by pass 2 Test12= 7.48D-15 1.33D-09 XBig12= 4.67D-01 1.27D-01. 72 vectors produced by pass 3 Test12= 7.48D-15 1.33D-09 XBig12= 3.42D-04 2.58D-03. 54 vectors produced by pass 4 Test12= 7.48D-15 1.33D-09 XBig12= 6.14D-08 1.69D-05. 7 vectors produced by pass 5 Test12= 7.48D-15 1.33D-09 XBig12= 9.28D-12 3.54D-07. 2 vectors produced by pass 6 Test12= 7.48D-15 1.33D-09 XBig12= 1.88D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.591 22.827 140.827 -15.892 10.985 85.387 311.936 57.663 275.601 -36.126 45.630 155.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926S 2017-04-14T13:00:32.000+02:00 -18.81880 -18.79925 -18.77405 -13.99883 -10.03994 -9.98382 -9.96008 -9.95974 -9.92307 -9.92015 -9.91641 -9.91557 -9.91070 -1.02272 -0.98072 -0.94286 -0.83036 -0.79356 -0.72218 -0.70391 -0.66867 -0.64273 -0.61917 -0.56527 -0.55726 -0.52732 -0.49924 -0.48075 -0.46096 -0.43800 -0.42917 -0.41870 -0.41315 -0.39667 -0.37619 -0.37406 -0.37200 -0.35877 -0.34444 -0.34049 -0.32389 -0.31837 -0.30298 -0.29585 -0.28340 -0.26875 -0.25419 -0.24882 -0.22519 -0.20508 -0.19772 -0.07840 -0.06287 -0.05044 -0.03791 0.02156 0.02849 0.04387 0.04780 0.06065 0.06824 0.08364 0.09603 0.10843 0.11885 0.12639 0.13463 0.14749 0.15818 0.16302 0.17186 0.17880 0.18240 0.19199 0.20841 0.21861 0.22831 0.24294 0.27588 0.27754 0.30285 0.30826 0.31311 0.33217 0.34285 0.34723 0.35443 0.35952 0.36807 0.37066 0.37839 0.39562 0.40333 0.40621 0.42010 0.43690 0.44419 0.45235 0.45812 0.46482 0.48704 0.49486 0.50754 0.51143 0.52656 0.54488 0.56874 0.58905 0.61217 0.62363 0.64773 0.65127 0.66702 0.69876 0.71203 0.72724 0.73563 0.74658 0.76617 0.81075 0.81708 0.83285 0.86054 0.87691 0.88875 0.90730 0.93789 0.94588 0.96083 0.97494 0.98778 1.01121 1.02562 1.05422 1.09398 1.11901 1.14297 1.14489 1.18463 1.22810 1.31541 1.35622 1.40917 1.45658 1.63419 1.70125 1.72861 13.40222 22.27694 22.38924 22.51475 22.56232 22.58550 22.63791 22.66295 22.69106 22.77787 31.45626 41.45013 41.51934 41.53364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I O O O N C C C C C C C C C H H H H H H H H H H 0.095676 -0.412747 -0.403513 -0.251034 -0.552913 -0.586273 -0.201617 0.500593 -0.340117 -0.394770 0.190040 -0.532140 -0.313501 0.393461 0.229420 0.241732 0.270182 0.280483 0.240632 0.281856 0.290071 0.256410 0.375983 0.342085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I O O O N C C C C C C C C C 0.095676 -0.036764 -0.061428 -0.251034 0.019014 -0.115120 0.068565 0.500593 -0.059634 -0.154138 0.190040 -0.532140 -0.057091 0.393461 0.00000 8.44387962e-01 -2.92859508e-01 2.84555745e-01 1.81590954e+02 2.28272030e+01 1.40826854e+02 -1.58915492e+01 1.09854068e+01 8.53868596e+01 -8.5135 -5.6289 -0.0005 -0.0005 -0.0003 4.9846 19.7111 26.5116 52.8866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1496 26.4459 52.8863 69.8565 126.1064 143.0461 170.9205 206.9614 230.6083 252.0330 275.3707 312.4068 342.7734 355.8947 435.5171 442.5054 459.2732 464.2015 521.7559 568.7201 588.7596 600.1651 629.3130 654.7611 705.4712 711.7353 771.3725 780.8138 832.5263 852.2413 896.2702 952.1042 961.6513 990.8039 1016.4300 1045.9926 1095.8353 1113.1098 1140.0365 1164.9861 1203.0850 1215.3128 1244.2966 1252.7711 1305.3366 1317.5203 1342.4708 1363.0627 1380.6619 1407.0665 1467.2937 1478.8967 1570.4798 1610.0741 1635.8671 1646.8854 3004.0043 3057.0430 3074.2855 3131.4344 3159.3623 3171.1547 3456.3490 3456.4882 3497.7302 3588.9634 7.4442 7.1574 10.0542 5.2666 5.2770 6.4446 5.4359 9.4971 3.7662 3.6577 2.4498 2.0036 2.1943 5.0650 1.4976 1.8440 4.0278 3.7508 4.2569 3.2242 1.8149 2.0694 1.4796 7.1689 4.0425 3.9721 4.3210 3.5621 1.5980 4.0880 1.4799 1.8149 1.3831 2.7326 3.1615 2.2006 2.9163 1.5881 1.2502 1.3605 1.4673 1.6809 1.5626 2.8122 1.4354 1.5112 1.6305 1.3852 5.2541 2.8043 1.1169 3.1328 6.0759 7.0106 1.1125 7.1376 1.0605 1.0891 1.0990 1.0897 1.0925 1.0953 1.0448 1.0647 1.0639 1.0987 0.0016 0.0029 0.0166 0.0151 0.0494 0.0777 0.0936 0.2397 0.1180 0.1369 0.1095 0.1152 0.1519 0.3780 0.1674 0.2127 0.5006 0.4762 0.6828 0.6144 0.3707 0.4392 0.3452 1.8108 1.1854 1.1855 1.5148 1.2795 0.6526 1.7494 0.7004 0.9693 0.7536 1.5806 1.9244 1.4186 2.0633 1.1593 0.9574 1.0879 1.2513 1.4627 1.4254 2.6004 1.4410 1.5456 1.7314 1.5163 5.9009 3.2712 1.4168 4.0370 8.8292 10.7077 1.7541 11.4059 5.6387 5.9966 6.1197 6.2954 6.4252 6.4898 7.3539 7.4943 7.6686 8.3381 0.2188 1.4842 1.4915 0.3787 0.2469 0.6342 0.2025 1.2493 4.2304 6.5054 15.7144 26.3671 10.9737 5.0136 110.4984 30.0694 30.0203 26.6327 42.2068 41.6778 130.3640 100.5702 132.0095 13.6604 41.9000 10.8384 16.0695 8.4151 25.0457 12.0555 12.0150 22.9244 1.7402 59.5893 15.2655 219.9497 17.8689 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