Gaussian 09 GINC-KIMIK2030 CBGUSER 000287932 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,7,6,9,2,3,8,4,5,1/CRV:1.2,2.3,4.2,9.3/rA:24OCCCC3CC3CC2C2HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s5;s1;s8;s9;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20095.inp" -scrdir="/scratch/" chk=000287932.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000287932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 4 8 3 4 11 12 5 13 14 15 16 6 7 17 18 19 20 21 9 22 23 10 24 1.4507 1.4528 1.5329 1.5291 1.1095 1.1094 1.5104 1.1091 1.1083 1.1029 1.1032 1.497 1.3352 1.0986 1.0985 1.0978 1.078 1.078 1.4445 1.1106 1.1108 1.2047 1.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 11 2 2 2 5 5 13 1 1 1 2 2 15 3 3 6 5 5 5 17 17 18 5 5 20 1 1 1 9 9 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 4 11 12 11 12 12 5 13 14 13 14 14 2 15 16 15 16 16 6 7 7 17 18 19 18 19 19 20 21 21 9 22 23 22 23 23 113.0062 111.2172 110.8771 110.5771 109.3245 109.6862 104.9698 110.5927 109.9898 110.2525 110.1748 110.224 105.4912 102.872 109.4504 109.091 112.542 112.6231 109.9754 115.4921 121.8921 122.6153 111.4869 111.0636 112.4921 107.3378 107.0754 107.1075 123.6645 123.6297 112.7052 105.3874 109.0898 108.9375 111.6781 111.6922 109.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 8 9 8 9 9 10 9 10 10 24 10 24 17 19 17 19 -1 -1 -2 -2 179.8217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1583 180.0851 179.985 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 8 8 8 4 4 4 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 3 3 3 7 7 7 3 3 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 4 4 4 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 2 15 16 9 22 23 5 13 14 5 13 14 5 13 14 1 15 16 1 15 16 1 15 16 6 7 6 7 6 7 17 18 19 17 18 19 20 21 20 21 -178.1338 -58.2831 62.0883 -178.9483 -58.9043 61.0697 -178.7245 -56.8053 59.1176 59.4056 -178.6752 -62.7524 -56.6018 65.3174 -178.7597 -174.8696 67.4408 -57.5665 -52.1015 -169.7911 65.2016 62.4927 -55.1969 179.7958 -86.4985 93.7433 151.6911 -28.067 35.6761 -144.0821 50.1412 -69.5156 170.4414 -130.1026 110.2406 -9.8023 -0.2549 -179.9435 -179.9957 0.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 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= 3916 NPrTT= 19558 LenC2= 3605 LenP2D= 12343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.09D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00191 0.00294 0.00599 0.00922 0.01009 0.01416 0.01943 0.02945 0.03003 0.03547 0.03619 0.04143 0.04752 0.05300 0.05378 0.05841 0.05885 0.07076 0.07259 0.08053 0.08161 0.09394 0.10326 0.10553 0.11039 0.11938 0.12979 0.13522 0.14297 0.15743 0.16000 0.16005 0.16030 0.16039 0.16189 0.21324 0.22343 0.22415 0.22992 0.24965 0.25742 0.27205 0.29108 0.30388 0.31688 0.32518 0.32544 0.32648 0.32678 0.32751 0.32770 0.32873 0.33324 0.33361 0.33851 0.33876 0.34138 0.36247 0.36760 0.37988 0.38850 0.42033 0.43294 0.58466 1.04773 RFO step: Lambda=-1.87656785D-08. 1 2 0.00112863 0.00000065 0.00000040 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.78218 2.78473 2.93482 2.89292 2.08893 2.08940 2.88230 2.09296 2.10101 2.10595 2.10685 2.87118 2.56988 2.09233 2.09389 2.08481 2.07254 2.07198 2.77393 2.10450 2.10434 2.32823 2.03125 1.94287 1.94947 1.93081 1.91857 1.88976 1.90289 1.87027 1.98352 1.90808 1.89250 1.90757 1.90394 1.86448 1.87223 1.92139 1.92046 1.93328 1.93219 1.88468 2.03619 2.11999 2.12696 1.94382 1.93621 1.94646 1.86214 1.88225 1.88968 2.12297 2.12405 2.03616 1.91648 1.92015 1.91993 1.91428 1.91449 1.87816 3.17732 3.12777 3.13247 3.14616 -3.13362 -1.02869 1.04650 3.14066 -1.03404 1.03206 -3.09531 -0.95903 1.06762 1.08144 -3.06546 -1.03881 -0.98063 1.15565 -3.10089 -3.10987 1.07594 -1.01426 -0.97965 -3.07703 1.11595 1.04957 -1.04781 -3.13801 -1.06193 2.08989 3.08470 -0.04667 1.05194 -2.07943 1.14038 -0.93105 -3.03904 -2.01148 2.20027 0.09228 -0.01171 3.13163 3.14065 0.00080 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00006 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 0.00009 0.00000 -0.00008 -0.00003 0.00000 -0.00003 0.00007 0.00008 0.00004 0.00001 -0.00006 0.00005 -0.00002 -0.00001 -0.00005 0.00006 0.00000 0.00005 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 0.00007 0.00002 -0.00002 -0.00001 -0.00004 0.00004 0.00002 -0.00003 -0.00002 -0.00012 -0.00002 0.00027 0.00036 0.00031 0.00032 0.00027 0.00027 -0.00056 -0.00067 -0.00059 -0.00049 -0.00060 -0.00052 -0.00047 -0.00058 -0.00051 0.00080 0.00074 0.00074 0.00075 0.00069 0.00069 0.00078 0.00072 0.00071 -0.00004 -0.00009 0.00008 0.00003 -0.00004 -0.00009 0.00038 0.00036 0.00039 0.00043 0.00041 0.00044 0.00007 0.00018 0.00002 0.00013 -0.00002 0.00000 0.00009 0.00000 0.00001 0.00001 -0.00010 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00008 0.00001 0.00001 -0.00006 0.00000 0.00004 -0.00001 0.00006 -0.00002 0.00003 0.00005 -0.00008 -0.00006 0.00002 0.00004 -0.00007 0.00001 -0.00004 0.00003 0.00008 -0.00007 -0.00001 0.00003 -0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00001 0.00004 -0.00005 -0.00005 0.00005 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00010 -0.00022 0.00050 0.00055 0.00058 0.00092 0.00095 0.00094 0.00000 0.00009 0.00003 -0.00002 0.00008 0.00002 0.00002 0.00012 0.00006 -0.00015 -0.00022 -0.00025 -0.00013 -0.00020 -0.00022 -0.00012 -0.00019 -0.00021 -0.00011 -0.00056 -0.00017 -0.00062 -0.00008 -0.00054 0.00015 0.00012 0.00011 0.00060 0.00057 0.00057 -0.00001 0.00040 -0.00049 -0.00008 0.00000 0.00000 0.00016 -0.00001 0.00000 -0.00001 -0.00014 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00010 0.00000 0.00000 -0.00007 -0.00005 0.00013 -0.00001 -0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00002 0.00006 0.00005 -0.00013 0.00006 -0.00006 0.00002 0.00003 -0.00001 -0.00001 0.00009 -0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00003 -0.00002 -0.00023 0.00077 0.00091 0.00088 0.00124 0.00122 0.00122 -0.00056 -0.00058 -0.00056 -0.00050 -0.00052 -0.00050 -0.00045 -0.00047 -0.00045 0.00065 0.00052 0.00049 0.00062 0.00049 0.00046 0.00066 0.00053 0.00050 -0.00015 -0.00065 -0.00009 -0.00059 -0.00013 -0.00063 0.00053 0.00048 0.00050 0.00103 0.00098 0.00101 0.00006 0.00058 -0.00047 0.00006 2.78218 2.78472 2.93498 2.89291 2.08893 2.08939 2.88217 2.09295 2.10100 2.10593 2.10683 2.87117 2.56990 2.09231 2.09387 2.08480 2.07252 2.07195 2.77391 2.10450 2.10433 2.32820 2.03121 1.94297 1.94947 1.93082 1.91849 1.88971 1.90303 1.87026 1.98350 1.90803 1.89253 1.90759 1.90393 1.86450 1.87228 1.92144 1.92033 1.93334 1.93213 1.88470 2.03621 2.11998 2.12695 1.94391 1.93617 1.94642 1.86215 1.88221 1.88971 2.12295 2.12405 2.03618 1.91644 1.92019 1.91989 1.91427 1.91454 1.87816 3.17728 3.12779 3.13245 3.14592 -3.13285 -1.02779 1.04738 -3.14129 -1.03282 1.03327 -3.09587 -0.95961 1.06706 1.08094 -3.06598 -1.03931 -0.98108 1.15519 -3.10133 -3.10922 1.07647 -1.01376 -0.97903 -3.07654 1.11642 1.05022 -1.04728 -3.13751 -1.06208 2.08924 3.08460 -0.04726 1.05181 -2.08006 1.14091 -0.93057 -3.03854 -2.01045 2.20126 0.09329 -0.01165 3.13222 3.14017 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.004632 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.830136e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 4 8 3 4 11 12 5 13 14 15 16 6 7 17 18 19 20 21 9 22 23 10 24 1.4723 1.4736 1.553 1.5309 1.1054 1.1057 1.5252 1.1075 1.1118 1.1144 1.1149 1.5194 1.3599 1.1072 1.108 1.1032 1.0967 1.0964 1.4679 1.1137 1.1136 1.232 1.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 4 4 11 2 2 2 5 5 13 1 1 1 2 2 15 3 3 6 5 5 5 17 17 18 5 5 20 1 1 1 9 9 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 4 11 12 11 12 12 5 13 14 13 14 14 2 15 16 15 16 16 6 7 7 17 18 19 18 19 19 20 21 21 9 22 23 22 23 23 111.3184 111.6966 110.6275 109.9259 108.2755 109.0278 107.1585 113.6471 109.3249 108.4321 109.2957 109.0878 106.8267 107.2708 110.0877 110.0341 110.7687 110.7065 107.9841 116.6648 121.4667 121.8658 111.3728 110.9365 111.5242 106.6928 107.845 108.2707 121.6374 121.6993 116.6633 109.8062 110.0167 110.0036 109.6801 109.692 107.6107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 8 9 8 9 10 9 10 24 10 17 19 17 -1 -1 -2 182.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2078 179.4773 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 8 8 8 4 4 4 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 3 3 3 7 7 7 3 3 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 2 15 16 9 22 23 5 13 14 5 13 14 5 13 14 1 15 16 1 15 16 1 15 16 6 7 6 7 6 7 17 18 19 17 18 19 20 21 20 -179.5429 -58.9396 59.9601 -180.0536 -59.246 59.1324 -177.3482 -54.9483 61.17 61.9622 -175.6379 -59.5197 -56.1859 66.214 -177.6678 -178.1822 61.6471 -58.1127 -56.1301 -176.3008 63.9394 60.1357 -60.035 -179.7948 -60.8439 119.7419 176.7401 -2.674 60.2716 -119.1425 65.3392 -53.3452 -174.1241 -115.2492 126.0664 5.2875 -0.6708 179.4292 179.9457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,7,6,9,2,3,8,4,5,1/CRV:1.2,2.3,4.2,9.3/rA:24OCCCC3CC3CC2C2HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s5;s1;s8;s9;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330489 0.000000 3.723139 1.532889 0.000000 1.450693 1.529149 2.526789 0.000000 4.829905 2.501980 1.510444 3.861726 0.000000 5.462546 3.302276 2.543361 4.648734 1.496979 0.000000 5.589806 3.338690 2.489038 4.678397 1.335231 2.485657 0.000000 1.452829 3.682536 4.931218 2.421292 6.171748 6.820819 6.924736 0.000000 2.304576 4.617608 6.025873 3.635450 7.102844 7.638571 7.815148 1.444519 0.000000 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0.00233 -0.00301 -0.03643 -0.08749 0.00305 0.01830 -0.00296 -0.01343 -0.01690 -0.00649 -0.00246 0.00550 0.00517 0.00363 -0.00983 -0.00060 -0.00010 0.00287 0.00011 0.01691 -0.01232 -0.00108 -0.09173 -0.00922 -0.00318 -0.06610 -0.51516 0.11861 -0.43154 -0.00836 -0.03871 0.08792 -0.26328 0.05322 0.08403 -0.59456 0.22082 0.26976 0.19691 0.71830 0.12262 -0.77175 0.39984 1.40946 -0.71117 0.15392 0.07750 -0.70364 0.45242 -0.28526 0.46760 0.52885 0.22927 0.03774 -0.82018 0.31452 -0.09282 -0.31194 0.35886 -0.13308 -0.10284 -0.88639 -0.75510 0.66561 0.38414 -0.71060 1.35778 1.58076 -2.23097 -0.14615 0.24588 -0.06435 0.35478 -0.50835 -0.71933 0.73830 -1.39151 -1.08894 0.72623 0.05339 -0.77678 -1.65505 0.12274 0.04813 -0.03114 0.05024 -0.01648 -0.11305 -0.04807 0.03768 -0.02716 0.17046 -0.06267 0.05591 0.05681 0.84557 -3.34452 -0.75935 -0.07956 -0.14787 0.04745 0.02811 0.12689 0.04972 0.06506 -0.01259 -0.00038 -0.10519 -0.00570 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13241 0.85930 0.94857 0.91143 0.93150 1.20359 1.27858 0.13817 0.40944 0.43705 1.17428 0.81419 0.72798 0.61262 0.84707 0.90450 0.91358 0.05250 0.16861 0.19071 1.17425 0.81419 0.72187 0.68740 0.87012 0.90624 0.90689 0.09118 0.17188 0.19880 1.17441 0.81415 0.74872 0.59991 0.78081 0.89482 0.91699 0.01861 0.15043 0.18003 1.17446 0.81403 0.76322 0.31705 0.84197 0.85424 0.86375 -0.03446 -0.15068 -0.00570 1.17418 0.81428 0.72616 0.72465 0.92547 0.89492 0.92263 0.23484 0.16760 0.24711 1.17436 0.81419 0.74754 0.59909 0.87405 0.89941 0.88225 0.26250 0.32120 0.18771 1.17433 0.81422 0.74743 0.62541 0.76182 0.92172 0.95076 0.03346 0.14349 0.16486 1.17453 0.81388 0.76286 0.23574 0.88329 0.85230 0.82603 0.05889 0.07319 0.11065 1.17450 0.81404 0.74488 0.51329 0.88592 0.86242 0.83973 0.19420 0.21427 0.22767 0.51051 0.26718 0.51025 0.25066 0.51286 0.27430 0.51325 0.28985 0.51928 0.28608 0.51944 0.28561 0.51233 0.25976 0.51122 0.26003 0.51289 0.25554 0.52215 0.25043 0.52177 0.25207 0.51006 0.28079 0.50992 0.27827 0.51810 0.19582 0.0648 1.2167 1.4860 1.9216 -60.6345 -58.4727 -60.4756 -2.4579 0.0812 0.7655 -0.7735 1.3882 -0.6147 -2.4579 0.0812 0.7655 -60.2675 0.4095 4.0657 -15.4910 -25.1876 -12.8490 -9.2040 -0.0332 -3.6120 -10.9063 -3353.3083 -298.2268 -235.0979 109.7134 42.8717 49.2568 -6.7246 -28.9820 -6.8598 -585.2041 -586.6265 -90.1805 42.5570 -0.6256 27.3088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,7,6,9,2,3,8,4,5,1/CRV:1.2,2.3,4.2,9.3/rA:24OCCCC3CC3CC2C2HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s5;s1;s8;s9;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418552 0.000000 3.817919 1.553040 0.000000 1.472266 1.530866 2.552129 0.000000 4.995066 2.576541 1.525250 3.924658 0.000000 5.415131 3.161383 2.591296 4.589927 1.519361 0.000000 5.987908 3.629758 2.518189 4.890596 1.359923 2.517834 0.000000 1.473614 3.754842 4.981456 2.432403 6.298910 6.793101 7.252119 0.000000 2.406691 4.822945 6.205630 3.722631 7.398602 7.736439 8.366772 1.467899 0.000000 3.504103 5.876310 7.320971 4.896138 8.432312 8.669544 9.400840 2.699498 1.232044 0.000000 2.605928 1.105413 2.200788 2.151004 2.861418 2.872903 4.097309 3.994589 4.872776 5.822819 0.000000 2.650891 1.105661 2.191994 2.160953 2.806436 3.464079 3.577653 4.025947 4.917849 5.874135 1.779205 0.000000 4.115428 2.185637 1.107544 2.754217 2.160895 3.520089 2.604145 5.102762 6.407800 7.563647 3.106483 2.563160 0.000000 4.113379 2.177137 1.111805 2.791471 2.161387 2.853240 3.223302 5.125673 6.408333 7.552088 2.517586 3.096569 1.782043 0.000000 2.129913 2.189835 2.826803 1.114419 4.232442 5.188629 4.944515 2.685715 4.039465 5.230674 3.087967 2.513651 2.569757 3.191284 0.000000 2.129601 2.189407 2.797510 1.114899 4.239462 4.788743 5.304162 2.693292 4.044637 5.234752 2.527499 3.095803 3.075883 2.575142 1.803374 0.000000 4.906901 2.911508 2.923439 4.363924 2.181865 1.107215 3.222869 6.339251 7.118124 7.955115 2.367221 3.070347 3.916744 3.310246 5.087168 4.685831 0.000000 5.565266 3.464779 2.829050 4.692108 2.177005 1.108037 3.278148 6.846245 7.830129 8.786126 3.032519 4.052959 3.824163 2.642881 5.385739 4.631104 1.777207 0.000000 6.453280 4.187635 3.535405 5.651124 2.180725 1.103232 2.647115 7.854712 8.762131 9.660429 3.921230 4.337765 4.331545 3.824854 6.191311 5.881956 1.786531 1.792022 0.000000 6.090170 3.894215 2.755996 4.922357 2.148703 3.526995 1.096742 7.232094 8.407357 9.476888 4.598968 3.773340 2.373010 3.507725 4.727332 5.380681 4.167334 4.208454 3.742241 0.000000 6.914523 4.547982 3.529170 5.897273 2.149092 2.761421 1.096446 8.232592 9.284252 10.271930 4.865458 4.414884 3.699676 4.157911 6.003505 6.315435 3.484415 3.583750 2.427241 1.866625 0.000000 2.129609 4.087011 5.133959 2.687123 6.524580 6.955524 7.561411 1.113653 2.120378 3.240818 4.229874 4.612089 5.302893 5.034698 3.043099 2.464919 6.589960 6.831873 8.049689 7.573525 8.562459 0.000000 2.129380 4.081071 5.144392 2.685976 6.512237 7.226814 7.306522 1.113570 2.120464 3.241162 4.578619 4.236970 5.023204 5.370839 2.455510 3.054088 6.870574 7.354738 8.268020 7.118991 8.326932 1.797403 0.000000 4.514091 6.838021 8.315673 5.935946 9.366363 9.530898 10.331433 3.774374 2.306875 1.074889 6.719460 6.774039 8.585192 8.565733 6.280780 6.284445 8.752527 9.663892 10.490622 10.433212 11.165394 4.271135 4.271225 0.000000 4.4105332 0.3631734 0.3511167 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= 126 126 126 126 126 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 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= 3916 NPrTT= 19558 LenC2= 3569 LenP2D= 12235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.11D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.643347242215 -425.722931996507 -0.079584754292 -425.858806513652 -0.135874517145 -425.863014925688 -0.004208412036 -425.868854341243 -0.005839415555 -425.870140495058 -0.001286153815 -425.870195871026 -0.000055375968 -425.870196504843 -0.000000633817 -425.870208348325 -0.000011843482 -425.870208232966 0.000000115359 -425.870208415592 -0.000000182625 -425.870208422073 -0.000000006481 -425.870208422719 -0.000000000646 -425.870208422772 -0.000000000053 -425.870208422789 -0.000000000018 -425.870208423 15 4.241311592727e+02 -1.947381199147e+03 6.191486482412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54760991e-02 4.78681590e-01 5.84632895e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000263051 -0.007217172 -0.005649272 -0.001214229 0.001598690 0.001095132 0.004251253 0.007750739 0.001003532 0.000332005 -0.012491518 -0.008575117 -0.004339465 -0.000822424 0.015416317 0.004625429 -0.009396675 -0.000215524 0.009931611 0.006070324 -0.016357607 0.007726646 0.003102239 0.001981981 0.018316833 0.025630560 0.018585587 -0.014276805 -0.010528948 -0.007770693 -0.001297649 0.002836711 0.002704259 -0.000188532 0.002968438 0.003134998 -0.000902516 -0.000885234 -0.002072498 -0.000959607 -0.002173633 0.000669000 0.003823041 0.007003170 0.000224777 0.003878756 0.001972563 0.006830879 -0.004707544 -0.002632574 0.001997031 0.000801419 0.001204600 0.006275718 0.003075231 -0.001264874 -0.002865270 -0.006447240 0.013242170 -0.002193107 0.009334113 -0.010711231 -0.002923979 -0.003978670 0.002979324 0.001391569 -0.004101259 0.002301774 0.002416336 -0.023945873 -0.020537018 -0.015104049 0.025630560 0.008279124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.880351341711 -425.880454616746 -0.000103275035 -425.880454749561 -0.000000132815 -425.880509999778 -0.000055250217 -425.880509118801 0.000000880977 -425.880510212616 -0.000001093815 -425.880510190563 0.000000022053 -425.880510224039 -0.000000033476 -425.880510224657 -0.000000000618 -425.880510224681 -0.000000000023 -425.880510224677 0.000000000003 -425.880510225 11 4.235525867061e+02 -1.929901431614e+03 6.107112235584e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.766475 -9.971956 -9.945177 -9.917620 -9.911516 -9.908185 -9.900497 -9.895118 -9.887934 -9.881381 -0.935247 -0.741536 -0.713740 -0.683531 -0.636065 -0.615446 -0.593078 -0.535283 -0.482719 -0.470293 -0.439884 -0.438813 -0.427838 -0.411988 -0.401435 -0.383032 -0.370241 -0.343536 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5.103884 57.379792 57.401568 57.402093 57.383161 57.390863 57.393560 57.386155 57.392836 57.438731 105.846301 4.235525867061D+02 PT996.300S 2018-04-15T00:41:47.000+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 24 O C C C C C C C C C H H H H H H H H H H H H H H -0.250039 -0.406048 -0.542801 -0.278890 0.562110 -0.831833 -0.762311 -0.337505 0.208627 -0.470915 0.222312 0.239093 0.212839 0.196900 0.194649 0.194954 0.227915 0.228752 0.231563 0.227420 0.226162 0.209146 0.211817 0.286082 0.00000 -9.90818 -9.90050 -9.89512 -9.88793 -9.88138 -0.93525 -0.74154 -0.71374 -0.68353 -0.63607 -0.61545 -0.59308 -0.53528 -0.48272 -0.47029 -0.43988 -0.43881 -0.42784 -0.41199 -0.40144 -0.38303 -0.37024 -0.34354 -0.33618 -0.32160 -0.31622 -0.28983 -0.28928 -0.27464 -0.24744 -0.24191 -0.21212 -0.20806 -0.01932 -0.01296 0.00944 0.07370 0.08311 0.09340 0.09996 0.10336 0.11594 0.12572 0.13425 0.14100 0.14992 0.15344 0.16139 0.17266 0.17958 0.18481 0.18921 0.19793 0.20470 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13246 0.85928 0.95054 0.92239 0.92142 1.16217 1.30848 0.15379 0.39858 0.45152 1.17428 0.81422 0.72618 0.61882 0.84336 0.89688 0.92560 0.04574 0.15033 0.21189 1.17428 0.81420 0.72251 0.68240 0.85903 0.89685 0.91179 0.09456 0.16602 0.21153 1.17444 0.81416 0.74477 0.61151 0.77497 0.87476 0.92656 0.01285 0.14270 0.18376 1.17452 0.81409 0.76308 0.33917 0.86512 0.86550 0.80080 -0.06687 -0.18156 0.06255 1.17421 0.81432 0.72401 0.73730 0.92883 0.88212 0.91534 0.24991 0.16397 0.22963 1.17442 0.81422 0.74778 0.62085 0.89002 0.90602 0.82489 0.23039 0.29617 0.24409 1.17436 0.81424 0.74450 0.63217 0.76392 0.89719 0.95414 0.03930 0.13550 0.16689 1.17456 0.81395 0.76281 0.27044 0.89491 0.83594 0.80073 0.01573 0.09335 0.14771 1.17454 0.81411 0.74338 0.54979 0.90231 0.83015 0.81506 0.17737 0.21488 0.23919 0.51304 0.26258 0.51140 0.25535 0.51357 0.28018 0.51043 0.29401 0.51477 0.29606 0.51450 0.30044 0.50853 0.25654 0.50805 0.27340 0.51056 0.26205 0.51400 0.26438 0.51367 0.26609 0.50841 0.27781 0.50836 0.27697 0.49834 0.22694 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.260626 -0.407294 -0.533169 -0.260485 0.563599 -0.819637 -0.748846 -0.322221 0.189870 -0.460781 0.224380 0.233251 0.206251 0.195561 0.189168 0.185061 0.234931 0.218551 0.227386 0.221623 0.220244 0.213785 0.214675 0.274726 0.00000 3.86721128e-02 5.25881805e-01 4.81589493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0983 1.3367 1.2241 1.8151 -59.7689 -58.8935 -62.1480 -2.7808 -0.2736 0.2590 0.5013 1.3766 -1.8779 -2.7808 -0.2736 0.2590 -73.8911 2.5981 3.1320 -11.6710 -28.0136 -15.9762 -8.6065 1.2139 -4.6954 -9.5138 -3488.3743 -312.5251 -173.6478 123.1772 50.2626 21.4581 -0.6588 6.0006 2.6847 -638.7060 -676.6414 -81.6027 27.9864 3.4044 7.2424 0 -425.8805102 5.022E-9 1.349E-5 0.3726782,1.0234837,-1.396162,-2.0674802,-0.2034206,0.1925417 C01 [X(C9H14O1)] 0.0386721 0.5258818 0.4815895 @ -0.000003533 0.000019791 0.000007566 -0.000036945 -0.000007768 -0.000010532 0.000059021 -0.000003077 -0.000024039 0.000007462 -0.000005646 -0.000007446 -0.000026161 0.000009360 0.000062540 -0.000011403 -0.000003671 -0.000002956 0.000020364 0.000005293 -0.000002706 -0.000008968 -0.000004858 -0.000003536 -0.000004371 -0.000005879 0.000000651 0.000004284 0.000003496 -0.000008760 0.000001016 -0.000001129 0.000002209 0.000005260 -0.000003988 0.000002179 -0.000001599 -0.000002103 -0.000003604 0.000006158 0.000004624 0.000001236 0.000000889 0.000000110 -0.000000781 -0.000004354 -0.000006867 -0.000010662 0.000007908 -0.000002059 0.000010749 -0.000005109 0.000006380 0.000001498 -0.000002054 0.000002657 0.000006094 -0.000001992 -0.000012374 -0.000007422 -0.000011622 -0.000003357 -0.000004466 0.000000237 0.000011810 -0.000005350 0.000001945 -0.000001871 -0.000009536 0.000003568 0.000001128 0.000007074 124.09570000000001 AuxInfo=1/0/N:10,7,6,9,2,3,8,4,5,1/CRV:1.2,2.3,4.2,9.3/rA:24OCCCC3CC3CC2C2HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s5;s1;s8;s9;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000287932 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,7,6,9,2,3,8,4,5,1/CRV:1.2,2.3,4.2,9.3/rA:24OCCCC3CC3CC2C2HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s5;s1;s8;s9;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20739.inp" -scrdir="/scratch/" chk=000287932-Freq.chk nprocshared=4 mem=7GB #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 000287932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000068 0.000017 0.028242 0.009140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.562523e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.7571202065 128 296 128 38 38 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 0 124.09570000000001 AuxInfo=1/0/N:10,7,6,9,2,3,8,4,5,1/CRV:1.2,2.3,4.2,9.3/rA:24OCCCC3CC3CC2C2HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s5;s1;s8;s9;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418552 0.000000 3.817919 1.553040 0.000000 1.472267 1.530865 2.552129 0.000000 4.995065 2.576541 1.525249 3.924657 0.000000 5.415131 3.161383 2.591295 4.589926 1.519361 0.000000 5.987908 3.629759 2.518189 4.890595 1.359923 2.517834 0.000000 1.473614 3.754842 4.981456 2.432404 6.298910 6.793101 7.252119 0.000000 2.406691 4.822944 6.205629 3.722631 7.398602 7.736438 8.366771 1.467898 0.000000 3.504103 5.876310 7.320971 4.896138 8.432312 8.669544 9.400840 2.699498 1.232044 0.000000 2.605928 1.105413 2.200787 2.151003 2.861417 2.872902 4.097308 3.994589 4.872776 5.822819 0.000000 2.650891 1.105661 2.191993 2.160953 2.806436 3.464078 3.577652 4.025947 4.917848 5.874135 1.779204 0.000000 4.115428 2.185637 1.107544 2.754217 2.160895 3.520088 2.604145 5.102761 6.407799 7.563647 3.106482 2.563160 0.000000 4.113379 2.177138 1.111806 2.791471 2.161387 2.853240 3.223302 5.125673 6.408333 7.552088 2.517585 3.096569 1.782044 0.000000 2.129914 2.189835 2.826802 1.114419 4.232442 5.188629 4.944514 2.685715 4.039465 5.230675 3.087967 2.513652 2.569756 3.191284 0.000000 2.129602 2.189407 2.797510 1.114898 4.239462 4.788743 5.304162 2.693292 4.044637 5.234752 2.527499 3.095803 3.075883 2.575142 1.803374 0.000000 4.906901 2.911508 2.923439 4.363923 2.181865 1.107215 3.222869 6.339251 7.118123 7.955115 2.367220 3.070347 3.916744 3.310245 5.087168 4.685831 0.000000 5.565266 3.464780 2.829051 4.692107 2.177006 1.108038 3.278148 6.846245 7.830129 8.786126 3.032519 4.052959 3.824163 2.642881 5.385739 4.631105 1.777206 0.000000 6.453281 4.187636 3.535405 5.651124 2.180725 1.103232 2.647114 7.854712 8.762131 9.660430 3.921230 4.337765 4.331545 3.824854 6.191312 5.881956 1.786532 1.792022 0.000000 6.090171 3.894216 2.755997 4.922358 2.148703 3.526994 1.096742 7.232094 8.407357 9.476889 4.598968 3.773340 2.373010 3.507726 4.727332 5.380681 4.167334 4.208454 3.742241 0.000000 6.914524 4.547983 3.529170 5.897273 2.149093 2.761421 1.096446 8.232593 9.284252 10.271930 4.865458 4.414884 3.699677 4.157911 6.003505 6.315436 3.484416 3.583751 2.427241 1.866624 0.000000 2.129609 4.087010 5.133959 2.687123 6.524580 6.955523 7.561411 1.113654 2.120378 3.240818 4.229873 4.612089 5.302893 5.034698 3.043099 2.464918 6.589959 6.831872 8.049689 7.573526 8.562459 0.000000 2.129380 4.081070 5.144391 2.685976 6.512237 7.226813 7.306522 1.113569 2.120464 3.241162 4.578618 4.236969 5.023204 5.370839 2.455510 3.054087 6.870573 7.354738 8.268019 7.118991 8.326932 1.797404 0.000000 4.514091 6.838020 8.315673 5.935947 9.366363 9.530897 10.331433 3.774374 2.306876 1.074889 6.719461 6.774040 8.585192 8.565733 6.280780 6.284444 8.752527 9.663892 10.490623 10.433213 11.165394 4.271135 4.271225 0.000000 C9H14O 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 0 124.09570000000001 AuxInfo=1/0/N:10,7,6,9,2,3,8,4,5,1/CRV:1.2,2.3,4.2,9.3/rA:24OCCCC3CC3CC2C2HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s5;s1;s8;s9;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.4105338 0.3631735 0.3511168 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= 3916 NPrTT= 19558 LenC2= 3569 LenP2D= 12235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.11D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.672065576564 -425.744899393604 -0.072833817040 -425.869139967655 -0.124240574052 -425.871876084274 -0.002736116618 -425.878808942774 -0.006932858500 -425.880369497100 -0.001560554326 -425.880426199924 -0.000056702825 -425.880426852495 -0.000000652571 -425.880496105089 -0.000069252594 -425.880495978499 0.000000126590 -425.880496230427 -0.000000251928 -425.880496251674 -0.000000021247 -425.880496254934 -0.000000003260 -425.880496255123 -0.000000000189 -425.880496255171 -0.000000000048 -425.880496255178 -0.000000000007 -425.880496255 16 4.235526632819e+02 -1.929901566992e+03 6.107112872484e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165264. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 1.55D+02 5.29D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 7.33D+01 2.66D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 6.69D-01 1.78D-01. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 1.33D-04 1.90D-03. 34 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 1.03D-08 1.58D-05. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 1.99D-13 9.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.154 14.876 86.428 3.213 1.597 75.176 199.212 41.421 146.700 5.973 3.081 128.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT614.400S 2018-04-15T00:44:26.000+02:00 -18.76647 -9.97196 -9.94518 -9.91762 -9.91151 -9.90819 -9.90049 -9.89512 -9.88793 -9.88138 -0.93525 -0.74153 -0.71374 -0.68353 -0.63607 -0.61544 -0.59308 -0.53528 -0.48272 -0.47029 -0.43988 -0.43881 -0.42784 -0.41199 -0.40143 -0.38303 -0.37024 -0.34354 -0.33618 -0.32160 -0.31622 -0.28983 -0.28928 -0.27464 -0.24744 -0.24191 -0.21212 -0.20806 -0.01932 -0.01296 0.00944 0.07370 0.08311 0.09340 0.09996 0.10336 0.11594 0.12572 0.13426 0.14100 0.14992 0.15345 0.16139 0.17266 0.17958 0.18481 0.18920 0.19793 0.20471 0.20979 0.22269 0.23383 0.23781 0.24431 0.25834 0.26233 0.27372 0.28259 0.29877 0.30133 0.31591 0.32360 0.34403 0.35033 0.36383 0.38013 0.38375 0.39909 0.41736 0.43246 0.44447 0.45219 0.47924 0.49578 0.51136 0.52878 0.55136 0.58064 0.61034 0.66991 0.68065 0.80787 0.81970 0.84302 0.86016 0.87424 0.88723 0.91514 0.92776 0.94397 0.97953 0.99043 1.00390 1.03835 1.05180 1.08709 1.10338 1.11646 1.13977 1.15446 1.20256 1.22125 1.22734 1.24562 1.28454 1.32136 1.42846 1.74502 22.35842 22.41165 22.52713 22.58424 22.61174 22.64743 22.67204 22.70284 22.75060 41.53175 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.260626 -0.407291 -0.533132 -0.260470 0.563664 -0.819650 -0.748869 -0.322227 0.189872 -0.460780 0.224368 0.233239 0.206241 0.195541 0.189166 0.185052 0.234921 0.218542 0.227387 0.221614 0.220250 0.213784 0.214678 0.274726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.260626 0.050316 -0.131350 0.113748 0.563664 -0.138800 -0.307005 0.106235 0.189872 -0.186054 0.00000 -3.09795157e-02 -5.12519654e-01 4.96343777e-01 1.39153553e+02 1.48763808e+01 8.64280633e+01 3.21323437e+00 1.59747182e+00 7.51759575e+01 -10.8452 -0.0005 -0.0004 0.0006 4.7704 10.1405 26.9620 49.5375 61.9146 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 26.2844 49.4087 61.9102 67.0181 111.4909 125.2019 150.3169 183.4949 214.8182 305.4854 318.2918 366.9547 406.4733 438.1529 528.6196 537.2389 631.7641 673.6938 702.7373 763.9561 817.5806 866.6417 905.4528 941.7330 954.0994 973.8942 988.3414 997.7016 1033.0065 1038.8837 1048.6822 1090.2254 1097.3460 1163.3806 1196.4920 1257.7624 1258.3370 1278.6725 1298.9110 1324.6957 1343.5407 1395.7002 1400.4305 1429.2199 1456.9455 1460.6918 1470.5749 1475.1939 1479.6129 1488.7622 1670.0012 2153.0626 2901.7843 2913.7099 2949.2064 2950.0305 2953.4504 2966.4128 3005.9707 3019.6300 3039.8292 3073.1203 3086.5042 3087.6844 3189.6829 3426.3161 3.3394 2.5791 4.1473 2.5746 2.1467 2.7535 3.9373 1.2091 3.1386 4.5541 3.1993 2.8146 2.5334 2.3895 4.3650 2.9445 1.2301 1.2550 1.0921 1.1174 3.2661 1.2678 6.7836 1.3248 3.7721 1.6564 1.5927 1.4500 2.6525 3.4976 2.2951 2.3801 1.8519 1.1768 1.0722 1.3360 1.2932 1.1194 2.1518 1.2748 1.4526 1.2470 1.4306 1.1752 1.0701 1.0864 1.0617 1.0783 1.0701 1.0898 5.0050 6.0179 1.0544 1.0538 1.0740 1.0923 1.1055 1.0379 1.0602 1.0955 1.0964 1.1044 1.0772 1.0832 1.1138 1.1604 0.0014 0.0037 0.0094 0.0068 0.0157 0.0254 0.0524 0.0240 0.0853 0.2504 0.1910 0.2233 0.2466 0.2703 0.7187 0.5007 0.2893 0.3356 0.3178 0.3842 1.2863 0.5610 3.2767 0.6923 2.0231 0.9256 0.9166 0.8504 1.6677 2.2241 1.4871 1.6668 1.3139 0.9384 0.9044 1.2452 1.2065 1.0783 2.1390 1.3181 1.5449 1.4312 1.6530 1.4144 1.3383 1.3657 1.3527 1.3825 1.3802 1.4231 8.2240 16.4363 5.2310 5.2712 5.5037 5.6007 5.6816 5.3810 5.6442 5.8855 5.9694 6.1453 6.0459 6.0847 6.6768 8.0263 0.1680 3.4866 0.2974 2.0111 0.6667 7.0832 1.1548 1.2559 0.4138 2.9115 5.2687 0.3212 2.4514 3.5331 1.2534 13.9588 76.1754 59.9878 1.0103 4.2233 0.9807 0.6973 23.8370 80.7167 2.8265 3.2629 1.1482 7.5917 105.9091 87.1072 0.3661 8.7291 0.3367 3.1870 2.5922 5.8113 0.7324 0.3128 9.2929 45.0149 24.4663 24.7932 1.0450 0.4668 6.0124 3.7147 17.6204 0.7741 17.2939 9.7482 30.8454 0.3107 31.9028 88.9653 34.8040 98.9098 0.1567 26.3076 18.8024 23.3201 30.1306 47.0624 33.8789 9.2686 27.8509 59.5243 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.05 0.09 0.00 0.06 0.10 0.00 -0.01 -0.01 0.00 0.07 0.11 0.00 -0.02 -0.04 -0.11 -0.08 0.11 0.11 0.04 -0.21 0.00 0.05 0.09 0.00 -0.04 -0.07 0.00 -0.12 -0.21 -0.05 0.04 0.15 0.05 0.11 0.10 0.05 0.01 -0.08 -0.06 -0.08 -0.01 0.00 0.06 0.14 0.00 0.09 0.12 -0.09 0.00 0.28 -0.24 -0.22 0.12 -0.09 -0.09 0.04 0.20 0.08 -0.32 0.13 0.03 -0.24 0.06 0.17 0.10 -0.06 0.00 0.20 0.00 -0.19 -0.33 0.00 0.08 0.11 0.00 0.11 0.14 0.00 0.05 0.06 0.00 0.03 0.01 0.00 -0.02 -0.01 -0.06 0.00 -0.10 0.04 -0.09 -0.01 -0.01 -0.10 -0.19 0.01 -0.05 -0.05 0.02 -0.01 0.05 0.01 0.05 0.28 -0.01 0.26 0.16 0.08 0.05 0.06 -0.06 0.04 0.06 -0.03 0.10 -0.14 0.02 -0.14 -0.01 -0.06 0.00 -0.11 -0.11 0.07 -0.10 -0.06 -0.04 -0.17 0.09 -0.11 0.05 0.04 -0.14 -0.06 0.08 -0.42 -0.23 -0.11 0.02 -0.47 0.03 0.03 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