Gaussian 09 GINC-KIMIK2063 CBGUSER 000066298 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:5,6,7,9,4,8,3,2,1/E:(1,2,3)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16084.inp" -scrdir="/scratch/" chk=000066298.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 8 9 8 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.3638 1.431 1.2244 1.5443 1.5407 1.5376 1.5378 1.5121 1.0981 1.0981 1.096 1.096 1.0958 1.0952 1.0957 1.0961 1.0961 1.0951 1.0957 1.0941 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 1 1 2 1 1 1 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 4 4 21 22 23 22 23 23 115.491 108.1317 111.1722 111.131 108.5183 108.4736 109.3314 114.5763 110.765 110.5334 108.528 106.7003 105.246 111.2967 111.189 111.1572 107.6235 107.6414 107.755 111.6304 111.1477 111.0808 107.9129 107.2251 107.6508 111.043 111.748 111.147 107.1241 107.6253 107.954 126.0848 110.0613 123.8518 110.2298 108.1142 110.2636 108.7107 110.7267 108.7277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 4 21 22 23 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 0.0031 179.4866 -61.3554 179.9423 61.1999 -177.136 59.6955 -56.5571 63.8368 -59.3318 -175.5843 -58.1875 178.6439 62.3914 -179.8475 60.1772 -59.8709 -59.1517 -179.127 60.8249 59.5321 -60.4433 179.5086 -65.3137 55.2272 175.0648 175.8908 -63.5682 56.2693 57.75 178.2909 -61.8715 -174.3027 66.1506 -54.523 -55.5596 -175.1063 64.2202 62.6091 -56.9376 -177.6111 -93.5813 85.916 30.7819 -149.7208 143.7426 -36.76 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 119 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3308 LenP2D= 11806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.51D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00173 0.00241 0.00272 0.00364 0.01249 0.02160 0.03972 0.04077 0.04639 0.04882 0.05207 0.05293 0.05388 0.05411 0.05423 0.05497 0.05509 0.05590 0.08779 0.10074 0.10733 0.12877 0.14543 0.14761 0.14845 0.15916 0.15984 0.16000 0.16000 0.16001 0.16008 0.16019 0.16048 0.16079 0.16110 0.16409 0.21528 0.23482 0.24912 0.26013 0.27975 0.28575 0.28916 0.28957 0.32320 0.33856 0.33954 0.34109 0.34120 0.34135 0.34144 0.34146 0.34164 0.34219 0.34293 0.34335 0.34347 0.34413 0.38153 0.38628 0.49497 0.92136 RFO step: Lambda=-5.18366979D-08. 1 2 3 0.00162751 0.00000163 0.00000000 0.00000133 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.65195 2.80279 2.36989 2.97135 2.93340 2.93154 2.93023 2.86526 2.08536 2.09107 2.08998 2.09118 2.09095 2.08965 2.08974 2.08982 2.09048 2.08522 2.09101 2.08474 2.07684 2.08465 2.01616 1.86996 1.92200 1.93025 1.91005 1.91069 1.92016 1.98865 1.90795 1.89079 1.89529 1.88258 1.89667 1.92626 1.94058 1.94254 1.88127 1.88403 1.88698 1.94402 1.94191 1.92334 1.88416 1.87990 1.88835 1.92119 1.94504 1.93712 1.89542 1.88421 1.87903 2.13102 1.93488 2.21725 1.92655 1.82930 1.92477 1.94032 1.90141 1.94100 -0.00391 3.12916 -1.05637 3.13612 1.04555 3.02759 0.90374 -1.16037 0.95170 -1.17215 3.04692 -1.17431 2.98502 0.92091 3.09217 1.00537 -1.09950 -1.10742 3.08897 0.98410 0.99834 -1.08846 3.08986 -1.15531 0.94790 3.04251 3.07666 -1.10331 0.99129 0.97668 3.07989 -1.10869 3.11885 1.01476 -1.07938 -1.10783 3.07125 0.97711 0.99176 -1.11233 3.07671 -1.90433 1.22821 0.22651 -2.92413 2.27901 -0.87163 0.00003 0.00006 -0.00006 -0.00003 0.00000 -0.00003 -0.00002 -0.00007 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00007 0.00000 -0.00005 -0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 0.00001 -0.00004 0.00000 -0.00011 -0.00005 0.00003 0.00010 -0.00002 -0.00008 0.00002 0.00027 -0.00006 -0.00009 -0.00008 -0.00007 0.00001 -0.00004 -0.00004 0.00004 0.00001 0.00001 0.00003 0.00008 -0.00004 -0.00005 -0.00007 0.00012 -0.00004 -0.00001 0.00002 0.00001 0.00003 0.00004 -0.00009 -0.00016 0.00011 0.00005 -0.00004 -0.00006 0.00001 0.00010 -0.00009 0.00009 0.00017 0.00026 -0.00029 -0.00035 -0.00042 0.00106 0.00101 0.00108 0.00110 0.00105 0.00112 0.00099 0.00094 0.00101 0.00054 0.00058 0.00055 0.00053 0.00057 0.00054 0.00049 0.00054 0.00050 0.00114 0.00107 0.00096 0.00119 0.00113 0.00102 0.00129 0.00122 0.00112 0.00072 0.00068 0.00077 0.00067 0.00063 0.00072 0.00061 0.00056 0.00066 0.00002 0.00011 0.00008 0.00017 0.00002 0.00011 0.00009 0.00014 -0.00002 -0.00016 0.00006 -0.00008 -0.00008 -0.00020 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00006 0.00003 -0.00023 0.00010 0.00010 0.00002 -0.00002 0.00004 -0.00010 -0.00002 0.00007 0.00004 -0.00004 0.00003 0.00002 0.00006 -0.00005 -0.00007 0.00001 0.00015 -0.00012 0.00006 -0.00006 0.00001 -0.00003 -0.00016 0.00015 0.00001 0.00003 0.00005 -0.00009 0.00014 -0.00006 -0.00008 -0.00001 0.00006 -0.00004 -0.00001 -0.00004 0.00003 0.00006 0.00009 -0.00091 -0.00093 -0.00099 0.00032 0.00027 0.00038 0.00031 0.00026 0.00037 0.00043 0.00037 0.00048 0.00059 0.00062 0.00056 0.00038 0.00042 0.00036 0.00044 0.00048 0.00041 0.00093 0.00086 0.00079 0.00097 0.00090 0.00083 0.00088 0.00082 0.00074 0.00103 0.00100 0.00100 0.00114 0.00111 0.00111 0.00127 0.00124 0.00124 -0.00108 -0.00105 -0.00112 -0.00109 -0.00111 -0.00107 0.00010 0.00012 0.00005 -0.00016 0.00001 -0.00010 0.00000 -0.00023 0.00000 0.00002 -0.00001 -0.00003 -0.00003 -0.00006 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00005 -0.00003 -0.00006 -0.00002 -0.00021 0.00019 0.00008 -0.00006 0.00001 0.00032 -0.00016 -0.00012 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00009 -0.00004 -0.00006 0.00004 0.00023 -0.00016 0.00001 -0.00014 0.00013 -0.00007 -0.00016 0.00017 0.00002 0.00005 0.00009 -0.00018 -0.00002 0.00005 -0.00003 -0.00005 0.00000 -0.00003 0.00009 -0.00013 0.00012 0.00023 0.00035 -0.00120 -0.00128 -0.00141 0.00138 0.00128 0.00146 0.00141 0.00131 0.00149 0.00141 0.00131 0.00150 0.00113 0.00121 0.00111 0.00091 0.00099 0.00090 0.00094 0.00101 0.00092 0.00206 0.00193 0.00175 0.00216 0.00203 0.00184 0.00217 0.00204 0.00186 0.00175 0.00167 0.00177 0.00181 0.00174 0.00184 0.00188 0.00180 0.00190 -0.00106 -0.00093 -0.00104 -0.00092 -0.00109 -0.00097 2.65205 2.80291 2.36994 2.97119 2.93341 2.93145 2.93023 2.86503 2.08536 2.09109 2.08996 2.09114 2.09092 2.08959 2.08977 2.08978 2.09044 2.08519 2.09098 2.08472 2.07679 2.08462 2.01610 1.86994 1.92179 1.93044 1.91013 1.91064 1.92017 1.98897 1.90779 1.89068 1.89529 1.88255 1.89665 1.92625 1.94055 1.94263 1.88123 1.88397 1.88701 1.94424 1.94175 1.92335 1.88402 1.88003 1.88828 1.92103 1.94521 1.93715 1.89547 1.88431 1.87885 2.13100 1.93493 2.21722 1.92651 1.82930 1.92474 1.94041 1.90128 1.94112 -0.00368 3.12950 -1.05758 3.13484 1.04414 3.02897 0.90502 -1.15890 0.95311 -1.17085 3.04842 -1.17290 2.98633 0.92241 3.09330 1.00658 -1.09838 -1.10651 3.08996 0.98500 0.99927 -1.08744 3.09078 -1.15324 0.94983 3.04426 3.07882 -1.10129 0.99314 0.97885 3.08193 -1.10683 3.12060 1.01643 -1.07761 -1.10602 3.07299 0.97895 0.99364 -1.11053 3.07861 -1.90539 1.22728 0.22546 -2.92505 2.27792 -0.87260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.006815 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354551e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 8 9 8 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4034 1.4832 1.2541 1.5724 1.5523 1.5513 1.5506 1.5162 1.1035 1.1065 1.106 1.1066 1.1065 1.1058 1.1058 1.1059 1.1062 1.1035 1.1065 1.1032 1.099 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 1 1 2 1 1 1 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 4 4 21 22 23 22 23 23 115.5175 107.1407 110.1225 110.595 109.4378 109.4746 110.0171 113.9413 109.3173 108.3346 108.5919 107.8639 108.6715 110.3666 111.1868 111.2991 107.789 107.9469 108.1158 111.384 111.2633 110.1992 107.9544 107.7101 108.1945 110.0761 111.4429 110.989 108.5993 107.9575 107.6605 122.0984 110.8606 127.0389 110.3834 104.8112 110.2813 111.1722 108.9425 111.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 4 21 22 23 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 -0.2243 179.2874 -60.5256 179.6865 59.9055 173.4683 51.7806 -66.4841 54.5282 -67.1595 174.5758 -67.2831 171.0292 52.7645 177.1681 57.6036 -62.9965 -63.4505 176.9849 56.3849 57.2005 -62.364 177.0359 -66.1942 54.3108 174.3228 176.2799 -63.2152 56.7969 55.9596 176.4646 -63.5234 178.6971 58.1413 -61.8441 -63.4743 175.9699 55.9845 56.8238 -63.7321 176.2825 -109.1103 70.3715 12.9778 -167.5403 130.5775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:5,6,7,9,4,8,3,2,1/E:(1,2,3)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307856 0.000000 3.273293 3.293697 0.000000 2.358261 2.418343 1.544306 0.000000 4.559029 4.614213 1.540727 2.497928 0.000000 3.203740 3.989724 1.537643 2.542538 2.498612 0.000000 4.028580 3.213814 1.537775 2.542021 2.498019 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85931 0.95166 0.86793 1.05528 1.16239 1.23303 0.20535 0.32968 0.43055 1.13248 0.85919 0.97442 0.84197 1.25101 1.09899 1.04945 0.39987 0.25890 0.35194 1.17438 0.81409 0.73153 0.44882 0.84417 0.86785 0.85525 0.00691 -0.02692 -0.01495 1.17423 0.81408 0.72679 0.66207 0.85743 0.94791 0.89319 0.07067 0.23033 0.14651 1.17425 0.81423 0.72706 0.69106 0.88154 0.92387 0.90948 0.16069 0.23296 0.20453 1.17424 0.81425 0.72630 0.69032 0.92585 0.88170 0.91187 0.21373 0.15724 0.21336 1.17423 0.81426 0.72563 0.69426 0.92768 0.89417 0.89960 0.22232 0.16694 0.19667 1.17458 0.81386 0.80690 0.23752 0.88429 0.81344 0.76658 0.06767 0.06210 0.15459 1.17427 0.81435 0.75069 0.65608 0.74713 0.98769 0.93566 0.07979 0.20646 0.17348 0.51308 0.25817 0.51216 0.26020 0.51456 0.26747 0.51534 0.26908 0.51560 0.27079 0.51624 0.26282 0.51493 0.26828 0.51468 0.27589 0.51482 0.27852 0.51526 0.25433 0.51462 0.26623 0.51453 0.24750 0.51624 0.24790 0.51408 0.24522 0.0326 -1.8117 0.1816 1.8210 -49.6665 -61.6137 -54.9018 -4.4904 -0.8951 1.8890 5.7275 -6.2197 0.4922 -4.4904 -0.8951 1.8890 44.3879 -1.5409 5.0029 -1.1590 -9.3935 -3.6780 6.6665 2.5298 4.8158 2.4768 -1193.3214 -375.4342 -256.6806 -21.5469 15.4299 -11.8302 0.0997 4.1254 -1.2802 -278.6094 -254.5239 -102.6743 11.0665 -1.3797 4.9418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:5,6,7,9,4,8,3,2,1/E:(1,2,3)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326480 0.000000 3.473138 3.250724 0.000000 2.404944 2.482427 1.572368 0.000000 4.638698 4.670928 1.552289 2.514086 0.000000 3.417525 3.715428 1.551307 2.560707 2.533553 0.000000 4.353230 3.217421 1.550611 2.567491 2.533559 2.541207 0.000000 1.403353 1.254091 2.589635 1.516230 3.898967 3.017468 3.153335 0.000000 1.483172 2.722716 4.742656 3.776157 6.035699 4.496926 5.373480 2.441820 0.000000 2.397280 3.320155 2.199564 1.103525 2.666268 2.852188 3.513146 2.140943 3.876207 0.000000 3.189602 2.751727 2.188928 1.106545 2.777559 3.506293 2.728683 2.133713 4.454699 1.795566 0.000000 5.514532 5.410956 2.197210 3.493912 1.105968 2.806874 2.755514 4.757585 6.847351 3.715404 3.770722 0.000000 5.082187 4.879413 2.208124 2.737932 1.106604 3.508944 2.810567 4.200977 6.491614 2.950968 2.543555 1.787610 0.000000 4.597020 5.149461 2.209453 2.785428 1.106483 2.763358 3.509513 4.169302 6.042780 2.476131 3.202444 1.789308 1.791738 0.000000 3.079877 3.195860 2.209136 2.870529 3.509603 1.105795 2.771273 2.740997 3.856772 3.319736 3.834760 3.803518 4.379451 3.806876 0.000000 3.245968 4.211446 2.207650 2.771822 2.817936 1.105845 3.513950 3.264501 4.386375 2.621265 3.809096 3.221617 3.819552 2.593363 1.788737 0.000000 4.509333 4.637569 2.194139 3.525279 2.749033 1.105883 2.814689 4.069031 5.518161 3.822246 4.354095 2.565563 3.788138 3.051224 1.785991 1.791530 0.000000 5.234698 4.188705 2.192211 3.531471 2.802707 2.757705 1.106234 4.139319 6.216744 4.360752 3.761253 2.567769 3.208684 3.802580 3.057703 3.796804 2.575819 0.000000 4.053604 2.517159 2.207489 2.812649 3.507682 2.833666 1.103451 2.823859 4.816443 3.853152 3.040857 3.795677 3.807274 4.378768 2.613593 3.830237 3.238858 1.794443 0.000000 4.884305 3.550106 2.204069 2.837061 2.755192 3.512481 1.106517 3.571894 5.939817 3.793149 2.543421 3.050202 2.575596 3.796644 3.813404 4.377446 3.808294 1.789670 1.784047 0.000000 2.134630 2.712821 4.785423 4.128773 6.206428 4.340727 5.212790 2.737721 1.103198 4.414950 4.870061 6.884845 6.754528 6.328173 3.485818 4.396921 5.248860 5.937169 4.514306 5.899248 0.000000 2.059374 3.789231 5.425924 4.463102 6.595255 5.013747 6.242179 3.321836 1.099017 4.314195 5.206214 7.412879 7.109829 6.430942 4.446102 4.676322 6.012108 7.043150 5.771412 6.847473 1.816776 0.000000 2.133311 2.700447 5.273634 4.132021 6.564093 5.289124 5.736493 2.731634 1.103149 4.327359 4.567344 7.433102 6.862110 6.649402 4.667350 5.276832 6.330069 6.668247 5.110672 6.138200 1.795577 1.817156 0.000000 2.8898325 0.9248142 0.8558758 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3300 LenP2D= 11738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.88D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.751761985052 -424.850034488618 -0.098272503566 -424.921269185057 -0.071234696439 -424.413036917107 0.508232267950 -424.989870617724 -0.576833700617 -425.031372515908 -0.041501898183 -425.038915489165 -0.007542973257 -425.039078261262 -0.000162772097 -425.039088587050 -0.000010325788 -425.039123833037 -0.000035245987 -425.039124051368 -0.000000218331 -425.039123993660 0.000000057708 -425.039124127583 -0.000000133923 -425.039124141522 -0.000000013939 -425.039124141647 -0.000000000126 -425.039124141662 -0.000000000014 -425.039124141670 -0.000000000008 -425.039124142 17 4.234416723847e+02 -1.973174996123e+03 6.340931648110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25706469. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28279870e-02 -7.12768005e-01 7.14502655e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002471733 -0.019382471 0.006919979 0.023323631 0.033459909 -0.018280966 -0.009539886 -0.001491508 -0.005058195 0.005127050 0.000244029 0.010840206 0.000581082 0.000240837 0.003459845 0.002304805 -0.002033008 -0.000565346 0.001554677 0.002514136 -0.001550241 -0.039931774 -0.013602579 0.019928624 0.022579264 -0.004424871 -0.009404712 -0.001306255 -0.007256109 0.000008224 -0.003805041 0.006641202 -0.001290668 -0.003892639 -0.001171222 -0.004707271 -0.001450921 0.005980756 0.003451682 0.000289039 -0.005289285 0.004926440 0.005870962 -0.000212441 -0.002961556 0.001686409 -0.005073517 0.003966496 -0.005889235 0.000052462 -0.003221478 -0.005723088 -0.002655150 -0.002685020 0.005565610 0.001711614 -0.002640919 0.000065959 0.005992613 0.002524544 0.002286839 0.005179929 -0.005576509 -0.001534732 -0.005827764 0.002113606 0.004309979 0.006402436 -0.000196765 0.039931774 0.009479007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.046417468749 -425.046439279540 -0.000021810791 -425.046439129915 0.000000149625 -425.046439336508 -0.000000206593 -425.046439368087 -0.000000031579 -425.046439370157 -0.000000002070 -425.046439370312 -0.000000000155 -425.046439370323 -0.000000000011 -425.046439370 8 4.229025813453e+02 -1.958088899865e+03 6.269570404911e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25704760. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804359 -18.756412 -10.023963 -9.947957 -9.922028 -9.906878 -9.883799 -9.880413 -9.873929 -1.002969 -0.924788 -0.749950 -0.678203 -0.626981 -0.615417 -0.610412 -0.512338 -0.478729 -0.439738 -0.425934 -0.415955 -0.398422 -0.390836 -0.382421 -0.361431 -0.354711 -0.339454 -0.331631 -0.318395 -0.314423 -0.303294 -0.284441 -0.280874 -0.280229 -0.254435 -0.221210 -0.044746 0.044015 0.081407 0.093137 0.110898 0.117844 0.122492 0.134535 0.147502 0.152430 0.154593 0.165888 0.167733 0.169563 0.172338 0.174892 0.183280 0.192976 0.217737 0.228939 0.231133 0.247821 0.250234 0.260332 0.275202 0.289038 0.290658 0.296400 0.319499 0.328227 0.342881 0.348810 0.359351 0.377356 0.389753 0.423919 0.441849 0.456706 0.479697 0.496415 0.504905 0.523112 0.552582 0.565382 0.671595 0.713848 0.740861 0.761036 0.809817 0.838814 0.851036 0.872844 0.952023 0.956431 0.977071 1.003693 1.026737 1.033185 1.047691 1.072659 1.090683 1.107431 1.118987 1.134877 1.164093 1.174916 1.204060 1.269150 1.293076 1.311176 1.411100 1.679852 1.716236 22.402723 22.505279 22.540558 22.642553 22.643693 22.657230 22.669508 41.508079 41.546660 29.116105 29.116997 15.956979 15.958554 15.961900 15.955452 15.956574 15.956512 15.956450 2.488360 2.826012 1.356155 1.578076 1.530042 1.337055 1.337855 1.752503 1.482439 1.331712 1.244182 1.505679 1.047352 1.402743 1.328734 1.246574 1.126803 1.403442 1.138592 1.148610 1.063231 2.041614 1.414032 1.308578 1.363958 2.305653 2.405780 2.278599 1.885982 1.236141 1.126680 1.135360 1.125290 1.282672 1.267469 1.354891 1.159356 1.054411 1.092238 1.107938 0.888302 1.337022 1.280229 1.104731 1.228339 1.572109 1.496612 1.543127 1.387559 1.392506 1.681448 1.668014 1.201079 1.256348 1.404577 1.714953 1.760702 1.773823 1.805890 2.127951 1.528707 1.131845 2.941317 2.487113 1.568560 1.864987 2.031642 2.789001 2.462478 1.887405 1.981650 2.436240 2.277074 2.655711 2.509498 2.864029 2.829092 2.875533 2.887109 3.103649 3.091657 3.103220 2.733624 2.853490 2.696138 2.514452 2.680297 2.615578 2.799116 2.637706 2.632590 2.619188 2.652190 2.682628 2.743579 2.758766 2.787005 2.970699 5.104624 5.332965 57.408401 57.391424 57.406191 57.398141 57.398424 57.396937 57.370365 105.848520 105.842344 4.229025813453D+02 PT813.400S 2017-05-31T00:06:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.227524 -0.218209 0.298883 -0.523216 -0.719672 -0.708865 -0.715748 0.218457 -0.525587 0.228757 0.227643 0.217974 0.215583 0.213605 0.220947 0.216793 0.209436 0.206656 0.230410 0.219155 0.237968 0.235855 0.240699 0.00000 -9.90688 -9.88380 -9.88041 -9.87393 -1.00297 -0.92479 -0.74995 -0.67820 -0.62698 -0.61542 -0.61041 -0.51234 -0.47873 -0.43974 -0.42593 -0.41596 -0.39842 -0.39084 -0.38242 -0.36143 -0.35471 -0.33945 -0.33163 -0.31839 -0.31442 -0.30329 -0.28444 -0.28087 -0.28023 -0.25443 -0.22121 -0.04475 0.04402 0.08141 0.09314 0.11090 0.11784 0.12249 0.13453 0.14750 0.15243 0.15459 0.16589 0.16773 0.16956 0.17234 0.17489 0.18328 0.19298 0.21774 0.22894 0.23113 0.24782 0.25023 0.26033 0.27520 0.28904 0.29066 0.29640 0.31950 0.32823 0.34288 0.34881 0.35935 0.37736 0.38975 0.42392 0.44185 0.45671 0.47970 0.49641 0.50490 0.52311 0.55258 0.56538 0.67160 0.71385 0.74086 0.76104 0.80982 0.83881 0.85104 0.87284 0.95202 0.95643 0.97707 1.00369 1.02674 1.03318 1.04769 1.07266 1.09068 1.10743 1.11899 1.13488 1.16409 1.17492 1.20406 1.26915 1.29308 1.31118 1.41110 1.67985 1.71624 22.40272 22.50528 22.54056 22.64255 22.64369 22.65723 22.66951 41.50808 41.54666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80436 -18.75641 -10.02396 -9.94796 -9.92203 -9.90688 -9.88380 -9.88041 -9.87393 -1.00297 -0.92479 -0.74995 -0.67820 -0.62698 -0.61542 -0.61041 -0.51234 -0.47873 -0.43974 -0.42593 -0.41596 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13244 0.85924 0.95565 0.88991 1.02294 1.16216 1.22019 0.22144 0.36387 0.44137 1.13253 0.85916 0.97608 0.85381 1.24541 1.09581 1.03596 0.41313 0.31451 0.31604 1.17444 0.81410 0.73003 0.46965 0.83130 0.86174 0.84782 0.00807 -0.01231 -0.00930 1.17427 0.81411 0.72635 0.66960 0.84656 0.94353 0.88982 0.06279 0.22281 0.14303 1.17428 0.81426 0.72570 0.70112 0.88113 0.91627 0.89982 0.17030 0.22928 0.19635 1.17427 0.81427 0.72430 0.70768 0.91909 0.88013 0.90339 0.21659 0.16431 0.20598 1.17426 0.81428 0.72407 0.70251 0.92696 0.87978 0.89835 0.23368 0.15665 0.19723 1.17470 0.81384 0.80918 0.27118 0.86641 0.77048 0.77899 0.06245 0.08432 0.13496 1.17437 0.81434 0.75135 0.67052 0.72567 0.97902 0.92515 0.08812 0.20407 0.17333 0.50994 0.25591 0.50767 0.26934 0.51036 0.27386 0.51112 0.27715 0.51118 0.27714 0.51196 0.26533 0.51067 0.27200 0.51069 0.28016 0.51075 0.28752 0.50882 0.23691 0.51106 0.28461 0.51008 0.25058 0.51328 0.25495 0.50965 0.24850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.269218 -0.242442 0.284468 -0.492864 -0.708513 -0.710012 -0.707771 0.233496 -0.505946 0.234146 0.222981 0.215784 0.211731 0.211676 0.222713 0.217328 0.209148 0.201728 0.254275 0.204335 0.239341 0.231764 0.241851 0.00000 -4.78645601e-02 -5.96417082e-01 2.58501990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1217 -1.5159 0.6570 1.6567 -49.2618 -59.7647 -56.6743 -3.9380 -0.1540 3.3032 5.9718 -4.5311 -1.4407 -3.9380 -0.1540 3.3032 47.4959 4.8218 9.0610 1.9957 -8.3094 -0.4404 3.4829 2.4709 8.4621 3.6671 -1251.2463 -355.0615 -273.4014 0.5967 12.7726 17.6270 16.4585 -3.1679 15.5839 -282.9176 -275.5955 -103.9670 17.3125 0.0957 10.1221 0 -425.0464394 8.121E-9 2.523E-5 4.4398542,-3.3687529,-1.0711013,-2.9278063,-0.1145277,2.4558414 C01 [X(C7H14O2)] -0.0478646 -0.5964171 0.258502 @ -0.000047807 -0.000043879 0.000025152 -0.000030278 -0.000038893 0.000036107 -0.000021933 0.000001590 0.000013277 0.000079285 -0.000010748 -0.000074770 0.000008325 0.000003323 0.000007548 0.000012310 0.000059611 -0.000016932 -0.000005381 -0.000016638 -0.000002886 -0.000032066 0.000066575 0.000012268 0.000078553 -0.000002566 -0.000014199 -0.000019610 0.000001760 -0.000006796 -0.000012929 -0.000010816 0.000006551 0.000004111 0.000001512 0.000005012 -0.000003588 -0.000009420 -0.000020789 -0.000014563 0.000014699 -0.000016152 -0.000003602 -0.000025686 0.000016869 -0.000002911 0.000003911 -0.000002690 0.000016136 0.000001982 0.000006305 0.000015879 -0.000001695 0.000013033 -0.000014830 0.000014009 0.000001784 0.000020955 -0.000004289 -0.000016604 -0.000000993 -0.000005821 0.000024174 -0.000007759 0.000014269 0.000005323 -0.000017304 -0.000012790 -0.000001584 116.0737 AuxInfo=1/0/N:5,6,7,9,4,8,3,2,1/E:(1,2,3)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000066298 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:5,6,7,9,4,8,3,2,1/E:(1,2,3)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16664.inp" -scrdir="/scratch/" chk=000066298-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000050 0.095537 0.026111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.226710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.1828512530 118 272 118 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:5,6,7,9,4,8,3,2,1/E:(1,2,3)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326480 0.000000 3.473138 3.250724 0.000000 2.404945 2.482427 1.572367 0.000000 4.638698 4.670927 1.552288 2.514086 0.000000 3.417525 3.715427 1.551306 2.560707 2.533552 0.000000 4.353231 3.217421 1.550612 2.567492 2.533559 2.541208 0.000000 1.403353 1.254090 2.589635 1.516230 3.898967 3.017468 3.153335 0.000000 1.483171 2.722716 4.742655 3.776157 6.035698 4.496925 5.373479 2.441820 0.000000 2.397280 3.320155 2.199563 1.103525 2.666268 2.852187 3.513147 2.140943 3.876207 0.000000 3.189603 2.751727 2.188928 1.106545 2.777559 3.506293 2.728683 2.133713 4.454699 1.795566 0.000000 5.514533 5.410956 2.197211 3.493912 1.105968 2.806874 2.755515 4.757586 6.847350 3.715404 3.770723 0.000000 5.082187 4.879412 2.208124 2.737931 1.106604 3.508944 2.810568 4.200977 6.491614 2.950968 2.543554 1.787611 0.000000 4.597020 5.149460 2.209452 2.785427 1.106483 2.763357 3.509513 4.169302 6.042779 2.476130 3.202444 1.789308 1.791738 0.000000 3.079877 3.195859 2.209136 2.870529 3.509603 1.105796 2.771273 2.740997 3.856771 3.319736 3.834760 3.803518 4.379451 3.806876 0.000000 3.245968 4.211446 2.207649 2.771821 2.817935 1.105845 3.513951 3.264500 4.386374 2.621265 3.809096 3.221618 3.819552 2.593363 1.788738 0.000000 4.509334 4.637569 2.194139 3.525278 2.749033 1.105883 2.814690 4.069031 5.518160 3.822246 4.354096 2.565564 3.788138 3.051224 1.785991 1.791530 0.000000 5.234698 4.188705 2.192211 3.531470 2.802707 2.757705 1.106234 4.139319 6.216743 4.360752 3.761253 2.567769 3.208684 3.802580 3.057703 3.796804 2.575819 0.000000 4.053604 2.517158 2.207490 2.812650 3.507682 2.833666 1.103452 2.823859 4.816442 3.853152 3.040858 3.795678 3.807274 4.378768 2.613592 3.830237 3.238859 1.794443 0.000000 4.884305 3.550106 2.204069 2.837061 2.755191 3.512481 1.106517 3.571894 5.939816 3.793149 2.543421 3.050202 2.575596 3.796643 3.813404 4.377446 3.808294 1.789670 1.784047 0.000000 2.134629 2.712820 4.785423 4.128774 6.206428 4.340727 5.212790 2.737720 1.103197 4.414950 4.870061 6.884845 6.754527 6.328173 3.485817 4.396921 5.248859 5.937169 4.514306 5.899248 0.000000 2.059374 3.789231 5.425924 4.463103 6.595255 5.013747 6.242180 3.321836 1.099018 4.314196 5.206215 7.412880 7.109829 6.430942 4.446103 4.676322 6.012109 7.043150 5.771413 6.847474 1.816776 0.000000 2.133311 2.700448 5.273633 4.132022 6.564093 5.289124 5.736493 2.731634 1.103148 4.327359 4.567344 7.433102 6.862109 6.649401 4.667349 5.276831 6.330069 6.668247 5.110672 6.138201 1.795578 1.817156 0.000000 C7H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:5,6,7,9,4,8,3,2,1/E:(1,2,3)/CRV:6.3,8.1/rA:23OO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8898327 0.9248142 0.8558758 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3300 LenP2D= 11738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.88D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.769241974376 -424.859624843821 -0.090382869445 -424.904031861572 -0.044407017751 -424.504115150824 0.399916710749 -425.015816218427 -0.511701067603 -425.044176581966 -0.028360363539 -425.046258626667 -0.002082044701 -425.046362294890 -0.000103668223 -425.046369152344 -0.000006857453 -425.046418554836 -0.000049402492 -425.046418720111 -0.000000165275 -425.046418661510 0.000000058601 -425.046418770382 -0.000000108873 -425.046418781663 -0.000000011280 -425.046418781733 -0.000000000070 -425.046418781746 -0.000000000013 -425.046418781746 0.000000000000 -425.046418782 17 4.229026983600e+02 -1.958089026653e+03 6.269570582587e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25704960. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25705804. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 9.38D+01 5.23D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 7.62D+01 3.50D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 1.53D-01 4.35D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 2.96D-05 4.72D-04. 28 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 1.47D-09 5.23D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 4.00D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 307 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.503 2.571 78.843 -3.100 0.628 70.567 134.526 3.990 146.685 -4.555 6.964 111.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT581.600S 2017-05-31T00:08:52.000+02:00 -18.80437 -18.75642 -10.02397 -9.94796 -9.92202 -9.90687 -9.88380 -9.88040 -9.87392 -1.00297 -0.92479 -0.74995 -0.67820 -0.62698 -0.61542 -0.61041 -0.51234 -0.47873 -0.43974 -0.42594 -0.41595 -0.39842 -0.39083 -0.38242 -0.36143 -0.35471 -0.33945 -0.33163 -0.31839 -0.31442 -0.30330 -0.28444 -0.28087 -0.28023 -0.25444 -0.22121 -0.04475 0.04400 0.08141 0.09313 0.11090 0.11784 0.12249 0.13453 0.14750 0.15243 0.15459 0.16588 0.16774 0.16956 0.17234 0.17489 0.18328 0.19297 0.21772 0.22892 0.23114 0.24781 0.25023 0.26033 0.27520 0.28904 0.29066 0.29641 0.31950 0.32822 0.34288 0.34880 0.35937 0.37734 0.38976 0.42392 0.44187 0.45669 0.47969 0.49639 0.50491 0.52312 0.55260 0.56539 0.67160 0.71385 0.74086 0.76103 0.80982 0.83881 0.85105 0.87285 0.95203 0.95645 0.97707 1.00369 1.02674 1.03319 1.04768 1.07266 1.09068 1.10743 1.11899 1.13488 1.16410 1.17491 1.20406 1.26915 1.29307 1.31118 1.41109 1.67986 1.71622 22.40272 22.50528 22.54056 22.64255 22.64370 22.65724 22.66951 41.50807 41.54666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.269160 -0.242456 0.284695 -0.493090 -0.708528 -0.709959 -0.707772 0.233495 -0.505957 0.234199 0.222992 0.215760 0.211731 0.211677 0.222694 0.217304 0.209110 0.201728 0.254268 0.204307 0.239345 0.231768 0.241847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.269160 -0.242456 0.284695 -0.035898 -0.069360 -0.060851 -0.047469 0.233495 0.207004 0.00000 1.05497946e-02 -6.50644729e-01 -3.66716093e-02 9.75034742e+01 2.57083089e+00 7.88431775e+01 -3.10004716e+00 6.27604059e-01 7.05668753e+01 -22.0654 -16.2836 -3.7819 -0.0004 0.0007 0.0008 26.2529 63.7760 86.3929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2196 63.7190 86.3916 126.3242 188.4070 204.5500 237.4937 250.6587 261.4127 287.6721 302.2330 369.7042 386.5680 410.7804 442.4764 589.7252 693.0494 752.6526 808.2526 888.1189 912.7068 929.0311 933.0594 945.3543 974.5728 1024.6452 1035.8255 1101.6585 1109.9177 1146.7004 1194.5032 1219.5006 1237.0698 1285.1533 1314.4296 1375.6254 1379.6622 1404.0556 1419.1793 1444.7987 1450.9367 1456.9065 1463.5689 1463.9291 1466.3287 1479.6941 1483.4498 1493.0034 1637.5586 2966.7711 2970.6796 2976.2004 3002.4391 3004.4157 3061.3289 3064.4848 3066.8269 3069.7692 3074.5092 3081.2967 3089.7310 3102.7819 3146.8752 4.3077 2.7365 1.0782 3.4070 1.0695 3.2174 1.1837 1.1315 2.2865 2.6655 2.7176 2.4489 2.6151 2.0769 2.2653 4.3847 4.9875 3.8578 4.7007 2.3138 2.1200 1.6295 1.4998 1.2147 4.9269 1.4626 1.5370 1.8403 1.2764 1.4439 1.8966 3.0472 2.7161 1.8960 1.6176 1.2032 1.2038 1.2100 1.1772 1.1009 1.0507 1.0490 1.0504 1.0503 1.0486 1.0609 1.0580 1.0590 8.8681 1.0349 1.0351 1.0366 1.0297 1.0594 1.1002 1.1000 1.1000 1.0993 1.0991 1.1013 1.0989 1.1043 1.1046 0.0017 0.0065 0.0047 0.0320 0.0224 0.0793 0.0393 0.0419 0.0921 0.1300 0.1463 0.1972 0.2302 0.2065 0.2613 0.8984 1.4114 1.2876 1.8093 1.0753 1.0405 0.8286 0.7693 0.6396 2.7571 0.9047 0.9716 1.3159 0.9264 1.1186 1.5944 2.6701 2.4490 1.8450 1.6467 1.3415 1.3500 1.4054 1.3969 1.3539 1.3033 1.3118 1.3257 1.3262 1.3284 1.3686 1.3718 1.3908 14.0112 5.3667 5.3820 5.4097 5.4688 5.6343 6.0749 6.0862 6.0955 6.1035 6.1213 6.1603 6.1807 6.2638 6.4450 1.7130 0.7333 0.1978 0.7500 0.4116 8.1106 0.9576 1.3253 9.5106 0.5032 4.2766 2.0420 0.6971 1.2135 1.6366 6.2673 4.3110 4.2085 13.5943 0.4611 3.4925 3.2797 0.7043 0.3650 31.5850 9.5587 17.0967 117.3938 1.7272 6.0919 78.6090 83.4068 29.6506 1.3692 53.8657 22.2842 27.3221 9.8616 16.6391 7.3644 13.8665 0.9803 4.1720 8.0370 0.2656 13.2884 14.9793 24.0572 160.3681 36.8692 34.8758 20.6427 32.1151 14.6537 4.8078 30.3030 10.7220 38.1441 75.7189 36.0073 26.6029 27.8532 16.9999 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.00 -0.15 0.05 -0.10 0.29 0.03 0.03 -0.01 -0.02 -0.02 0.04 -0.03 -0.08 -0.01 0.04 0.16 0.09 0.10 0.07 -0.16 -0.01 -0.04 0.08 -0.09 -0.02 -0.17 -0.02 -0.03 0.07 -0.07 -0.04 0.01 0.01 -0.02 -0.05 -0.06 -0.19 -0.09 -0.07 -0.11 0.12 0.08 0.25 0.08 0.00 0.14 0.20 0.06 0.19 0.07 0.11 0.11 -0.17 0.12 0.14 -0.19 0.11 -0.04 -0.23 -0.12 -0.24 -0.09 -0.16 0.03 -0.40 0.00 0.14 -0.04 -0.09 0.01 0.03 0.05 -0.02 -0.02 0.03 -0.02 0.01 -0.02 -0.14 0.07 0.06 0.12 -0.05 0.18 -0.08 0.02 -0.09 0.01 0.02 -0.01 -0.05 0.04 -0.11 0.15 -0.09 -0.03 -0.19 0.19 -0.05 -0.24 -0.03 0.08 0.16 -0.08 -0.01 0.19 -0.03 0.14 0.12 -0.11 0.12 -0.21 0.03 0.33 -0.12 0.02 0.20 0.05 0.00 0.01 0.08 -0.09 -0.09 -0.11 0.15 -0.28 0.08 0.00 -0.17 0.27 -0.13 -0.16 0.17 -0.02 -0.03 0.10 -0.22 -0.01 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 -0.01 0.00 -0.03 0.00 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