Gaussian 09 GINC-KIMIK2124 CBGUSER 000068371 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:5,6,12,13,10,11,4,8,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s7;s2s8;s8;s9;s10;s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11467.inp" -scrdir="/scratch/" chk=000068371.chk nprocshared=8 mem=31GB #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 000068371 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 7 9 26 4 7 15 5 6 14 16 17 18 19 20 21 8 9 10 11 12 22 13 23 13 24 25 1.2282 1.3628 0.9726 1.4623 1.3768 1.0148 1.526 1.5253 1.0964 1.0948 1.0957 1.0955 1.0954 1.095 1.0958 1.4858 1.3799 1.3809 1.3949 1.3949 1.0853 1.395 1.0868 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 9 4 4 7 3 3 3 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 1 1 3 7 7 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 26 7 15 15 5 6 14 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 3 8 8 9 10 10 8 11 11 12 22 22 13 23 23 13 24 24 12 25 25 109.0816 121.8112 116.8241 120.9117 110.2792 109.4407 108.3681 111.0539 108.8377 108.8031 110.9169 111.3315 110.6329 108.2145 108.1006 107.5083 110.9839 110.8695 111.2726 107.92 107.4686 108.1784 125.5025 119.2343 115.2531 119.8461 118.0359 122.118 121.9478 119.104 118.9482 118.9295 123.3429 117.6904 120.0058 120.8068 119.1874 120.0085 120.0332 119.9563 119.99 120.0086 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 26 26 7 7 7 15 15 15 4 4 15 15 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 1 1 3 3 7 7 10 10 7 7 9 9 2 2 8 8 8 8 22 22 9 9 23 23 10 10 24 24 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 11 5 6 14 5 6 14 1 8 1 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 10 9 10 2 11 2 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -179.9971 -0.0354 -149.1303 88.4202 -30.0921 38.5297 -83.9198 157.5679 -0.007 -178.8357 172.0236 -6.8051 178.6032 -60.8332 58.6487 -59.9006 60.663 -179.8551 59.8514 -179.585 -60.1031 -59.3744 -179.3022 60.2517 178.6398 58.712 -61.7341 58.8671 -61.0606 178.4932 -28.9144 151.0877 149.9929 -30.005 -0.0323 -179.9941 179.9655 0.0037 179.9898 -2.2819 -0.0081 177.7202 -179.9626 0.0594 0.0003 -179.9777 0.0085 179.492 -177.8483 1.6351 0.0003 -179.8874 179.9786 0.0909 -0.0048 179.8829 -179.4887 0.3991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5091 LenP2D= 17372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.78D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00425 0.00433 0.00647 0.01037 0.01689 0.01908 0.02060 0.02155 0.02156 0.02157 0.02162 0.02202 0.02225 0.02289 0.02440 0.03950 0.04643 0.04868 0.05539 0.05618 0.05666 0.05705 0.06201 0.15529 0.15937 0.15982 0.16000 0.16000 0.16000 0.16002 0.16004 0.16013 0.16127 0.16150 0.16419 0.17094 0.17987 0.21906 0.22060 0.22330 0.24308 0.24560 0.25155 0.25199 0.28051 0.29874 0.30069 0.34088 0.34160 0.34181 0.34194 0.34222 0.34257 0.34350 0.35174 0.35214 0.35268 0.35443 0.36332 0.37496 0.42511 0.43510 0.45195 0.46488 0.47267 0.48717 0.49692 0.50737 0.52157 0.52823 0.91022 RFO step: Lambda=-2.97661908D-07. 1 2 3 0.00199217 0.00000524 0.00000000 0.00000360 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.39629 2.64669 1.87012 2.79922 2.62343 1.93258 2.91261 2.92462 2.08931 2.08669 2.09375 2.08751 2.08464 2.08931 2.09083 2.86056 2.68641 2.67765 2.67637 2.67086 2.07126 2.66791 2.07501 2.67001 2.06851 2.07001 1.93551 2.13174 2.06859 2.07182 1.91399 1.93477 1.84405 1.96261 1.91805 1.88642 1.92293 1.94104 1.94027 1.87523 1.88972 1.89264 1.92010 1.92880 1.93620 1.89167 1.89703 1.88900 2.13816 2.15197 1.99210 2.11947 2.09530 2.06651 2.04860 2.13038 2.10367 2.11996 2.07159 2.09119 2.09571 2.09254 2.09492 2.08336 2.09804 2.10173 2.09706 2.08662 2.09950 3.09028 -0.08648 -2.64145 1.46435 -0.57516 0.66132 -1.51606 2.72762 0.03442 3.13059 3.01454 -0.17248 3.10754 -1.09828 1.01255 -1.01447 1.06289 -3.10946 1.08770 -3.11812 -1.00729 -0.98389 -3.07213 1.11576 -3.13347 1.06148 -1.03383 1.02940 -1.05884 3.12904 -0.96954 2.10472 2.21789 -0.99104 -0.11345 3.06274 3.09440 -0.01260 -3.06311 0.04601 0.01317 3.12229 -3.10311 0.03192 0.00222 3.13725 -0.00324 3.12692 -3.11200 0.01816 0.00800 -3.13555 -3.12702 0.01261 -0.00750 3.13607 -3.13764 0.00593 0.00012 -0.00005 0.00004 0.00000 0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00016 0.00005 -0.00002 -0.00006 -0.00009 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00002 0.00004 -0.00007 0.00003 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00005 -0.00007 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 -0.00026 -0.00002 0.00022 -0.00003 0.00003 0.00000 0.00004 0.00006 0.00004 0.00004 0.00002 0.00033 0.00005 -0.00014 0.00014 0.00012 0.00005 -0.00002 0.00007 0.00009 0.00000 0.00004 0.00003 0.00021 0.00001 0.00024 0.00002 0.00003 -0.00007 0.00002 0.00002 -0.00002 -0.00008 -0.00003 0.00014 -0.00001 -0.00006 0.00004 0.00000 0.00012 -0.00015 0.00004 -0.00007 0.00006 0.00013 0.00030 -0.00042 -0.00019 0.00020 -0.00002 0.00005 0.00004 -0.00008 0.00013 0.00007 -0.00021 0.00010 -0.00007 -0.00004 -0.00008 -0.00004 0.00012 -0.00006 -0.00006 0.00011 -0.00359 -0.00332 0.00050 0.00044 0.00050 -0.00286 -0.00292 -0.00286 -0.00198 -0.00143 0.00136 0.00192 -0.00022 -0.00030 -0.00018 -0.00015 -0.00023 -0.00011 -0.00016 -0.00024 -0.00012 -0.00037 -0.00050 -0.00056 -0.00043 -0.00056 -0.00062 -0.00046 -0.00058 -0.00064 0.00206 0.00204 0.00151 0.00148 0.00026 -0.00001 0.00028 0.00001 -0.00015 -0.00038 -0.00018 -0.00041 -0.00017 -0.00040 0.00012 -0.00011 0.00023 0.00000 0.00045 0.00023 -0.00007 -0.00022 0.00016 0.00001 -0.00010 0.00005 0.00012 0.00027 0.00006 -0.00005 -0.00002 0.00000 0.00011 -0.00001 -0.00021 -0.00007 0.00008 0.00001 -0.00002 -0.00005 -0.00006 -0.00005 -0.00002 -0.00026 0.00008 0.00001 -0.00020 -0.00017 0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00005 -0.00003 0.00022 0.00005 -0.00016 -0.00006 0.00018 -0.00003 0.00009 0.00000 -0.00010 -0.00006 -0.00002 -0.00001 0.00001 0.00018 -0.00019 -0.00016 0.00009 0.00011 0.00008 0.00007 -0.00011 -0.00003 0.00014 0.00006 0.00003 -0.00010 -0.00019 0.00005 0.00008 0.00005 -0.00020 0.00014 -0.00006 -0.00014 0.00020 -0.00002 -0.00008 0.00010 0.00005 -0.00004 0.00000 -0.00243 -0.00428 -0.00130 -0.00111 -0.00118 -0.00307 -0.00288 -0.00295 -0.00083 -0.00084 0.00096 0.00095 0.00012 0.00000 0.00018 -0.00010 -0.00022 -0.00004 -0.00006 -0.00018 0.00000 -0.00039 -0.00030 -0.00034 -0.00011 -0.00003 -0.00007 -0.00020 -0.00011 -0.00016 -0.00099 -0.00120 -0.00098 -0.00118 -0.00161 0.00021 -0.00141 0.00040 0.00031 -0.00014 0.00012 -0.00033 0.00129 0.00125 -0.00062 -0.00065 -0.00042 -0.00016 0.00004 0.00030 0.00032 0.00027 0.00035 0.00030 0.00020 0.00025 -0.00006 -0.00002 0.00006 -0.00013 0.00007 0.00000 -0.00015 -0.00003 0.00002 -0.00010 0.00011 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00007 0.00013 -0.00013 -0.00005 -0.00005 0.00010 -0.00006 0.00003 0.00006 -0.00003 0.00001 0.00009 0.00018 0.00023 0.00028 -0.00014 -0.00004 0.00011 -0.00001 0.00011 -0.00003 -0.00018 -0.00010 0.00012 -0.00002 -0.00005 0.00022 -0.00018 -0.00004 -0.00006 0.00015 0.00001 0.00013 0.00003 0.00027 -0.00028 -0.00013 0.00023 -0.00012 -0.00014 0.00009 0.00000 0.00018 -0.00013 -0.00007 0.00005 -0.00021 0.00016 -0.00010 -0.00012 0.00022 -0.00001 -0.00010 0.00011 -0.00602 -0.00760 -0.00081 -0.00067 -0.00069 -0.00594 -0.00580 -0.00581 -0.00281 -0.00227 0.00232 0.00286 -0.00010 -0.00030 0.00000 -0.00026 -0.00045 -0.00015 -0.00022 -0.00042 -0.00012 -0.00076 -0.00080 -0.00090 -0.00055 -0.00059 -0.00069 -0.00066 -0.00070 -0.00080 0.00107 0.00084 0.00053 0.00030 -0.00135 0.00020 -0.00114 0.00041 0.00016 -0.00052 -0.00006 -0.00074 0.00112 0.00086 -0.00051 -0.00077 -0.00019 -0.00015 0.00049 0.00053 0.00025 0.00005 0.00051 0.00031 0.00010 0.00030 0.00006 0.00026 2.39635 2.64656 1.87019 2.79923 2.62328 1.93255 2.91263 2.92452 2.08942 2.08670 2.09376 2.08752 2.08462 2.08930 2.09082 2.86063 2.68654 2.67752 2.67632 2.67082 2.07136 2.66786 2.07504 2.67007 2.06848 2.07002 1.93559 2.13192 2.06882 2.07211 1.91385 1.93473 1.84417 1.96260 1.91816 1.88639 1.92275 1.94094 1.94039 1.87522 1.88967 1.89286 1.91991 1.92877 1.93615 1.89181 1.89704 1.88913 2.13819 2.15225 1.99181 2.11934 2.09553 2.06639 2.04845 2.13047 2.10367 2.12014 2.07146 2.09111 2.09576 2.09233 2.09508 2.08326 2.09792 2.10195 2.09705 2.08652 2.09962 3.08426 -0.09408 -2.64226 1.46367 -0.57584 0.65539 -1.52186 2.72180 0.03161 3.12832 3.01686 -0.16961 3.10744 -1.09857 1.01255 -1.01473 1.06244 -3.10961 1.08748 -3.11853 -1.00741 -0.98465 -3.07293 1.11485 -3.13402 1.06089 -1.03452 1.02874 -1.05954 3.12824 -0.96846 2.10557 2.21842 -0.99073 -0.11480 3.06294 3.09326 -0.01219 -3.06295 0.04549 0.01311 3.12156 -3.10200 0.03277 0.00172 3.13648 -0.00344 3.12677 -3.11151 0.01870 0.00825 -3.13550 -3.12651 0.01293 -0.00740 3.13636 -3.13758 0.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000031 0.006118 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.277321e-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 R23 R24 R25 R26 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 7 9 26 4 7 15 5 6 14 16 17 18 19 20 21 8 9 10 11 12 22 13 23 13 24 25 1.2681 1.4006 0.9896 1.4813 1.3883 1.0227 1.5413 1.5476 1.1056 1.1042 1.108 1.1047 1.1031 1.1056 1.1064 1.5137 1.4216 1.417 1.4163 1.4134 1.0961 1.4118 1.098 1.4129 1.0946 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A42 A43 9 4 4 7 3 3 3 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 1 1 3 7 7 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 26 7 15 15 5 6 14 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 3 8 8 9 10 10 8 11 11 12 22 22 13 23 23 13 24 24 12 25 25 110.8965 122.1399 118.5214 118.7068 109.6635 110.8539 105.6566 112.4495 109.8964 108.0839 110.1755 111.2131 111.1691 107.443 108.2732 108.44 110.0134 110.5122 110.9363 108.3847 108.6919 108.2316 122.5076 123.2991 114.1389 121.4367 120.0518 118.4025 117.376 122.0616 120.5315 121.4646 118.6932 119.8162 120.0754 119.8935 120.03 119.3676 120.2089 120.4202 120.1527 119.5545 120.2927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 26 26 7 7 7 15 15 15 4 4 15 15 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 1 1 3 3 7 7 10 10 7 7 9 9 2 2 8 8 8 8 22 22 9 9 23 23 10 10 24 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 11 5 6 14 5 6 14 1 8 1 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 10 9 10 2 11 2 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 177.06 -4.955 -151.3442 83.9009 -32.9541 37.891 -86.8639 156.281 1.9721 179.3694 172.7204 -9.8822 178.049 -62.9266 58.015 -58.1251 60.8993 -178.159 62.3207 -178.6549 -57.7132 -56.3726 -176.0198 63.9281 -179.5346 60.8181 -59.2339 58.98 -60.6672 179.2807 -55.5503 120.5918 127.0757 -56.7821 -6.5003 175.4822 177.2958 -0.7217 -175.5033 2.6362 0.7549 178.8943 -177.7953 1.8286 0.1274 179.7513 -0.1858 179.1595 -178.3047 1.0406 0.4583 -179.6539 -179.1651 0.7227 -0.4296 179.6834 -179.7734 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 166.11249999999995 AuxInfo=1/0/N:5,6,12,13,10,11,4,8,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s7;s2s8;s8;s9;s10;s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.632341 0.000000 2.316919 4.116660 0.000000 2.871120 5.126467 1.462268 0.000000 4.247980 6.487052 2.452314 1.526035 0.000000 3.482464 5.372924 2.439181 1.525335 2.515526 0.000000 1.228247 2.843536 1.376758 2.481146 3.697883 3.257535 0.000000 2.344890 2.398245 2.418310 3.798007 4.809131 4.507071 1.485750 0.000000 2.832209 1.362802 3.630560 4.905991 6.070036 5.380766 2.480382 1.379918 0.000000 3.521307 3.667175 2.795983 4.237638 4.856666 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6.399175 6.785215 3.847541 2.469009 2.831283 1.413360 2.448149 0.000000 5.135117 3.744420 5.116942 6.586693 7.353009 7.302127 4.357410 2.845969 2.450116 2.439785 1.411799 1.412909 0.000000 2.497271 5.153623 2.073777 1.105618 2.181243 2.163303 2.599291 4.057149 5.142471 4.691275 6.456383 6.102706 6.859184 0.000000 3.226388 4.163869 1.022677 2.164889 2.654592 3.018281 2.082549 2.552259 3.669125 2.853407 4.687723 4.081890 4.855333 2.972556 0.000000 4.922889 7.140782 3.430618 2.183776 1.104231 2.805402 4.610411 5.832211 7.013372 6.128631 8.219170 7.475867 8.419374 2.537055 3.716480 0.000000 4.886752 6.462601 2.767280 2.199765 1.107964 2.844780 4.149815 5.037766 6.178066 5.201220 7.240377 6.424969 7.347069 3.109654 2.554007 1.783363 0.000000 4.428633 6.609947 2.726107 2.196710 1.104661 3.529788 3.862037 4.812858 6.152498 4.768542 7.200604 6.057223 7.159367 2.522676 2.858794 1.790122 1.795033 0.000000 2.941211 4.270028 2.723257 2.186487 3.517873 1.103143 3.038631 4.317368 4.834767 5.423630 6.219178 6.690141 7.023972 2.490327 3.377257 3.815594 3.845936 4.361836 0.000000 4.198972 5.991790 3.451327 2.194711 2.834028 1.105617 4.235848 5.611624 6.381826 6.465472 7.743363 7.813151 8.371652 2.510188 4.000886 2.621481 3.217892 3.836505 1.791273 0.000000 4.171756 5.166444 2.798055 2.200706 2.828406 1.106417 3.743673 4.798925 5.462896 5.619944 6.710885 6.841050 7.314406 3.093724 2.953411 3.156361 2.656461 3.850225 1.795382 1.792197 0.000000 3.707846 4.575894 2.851680 4.100930 4.454050 5.341876 2.724160 2.168045 3.428325 1.096063 3.911087 2.177030 3.433741 4.311940 2.666080 5.496590 4.643958 3.965245 5.486917 6.248872 5.542973 0.000000 5.219697 2.717389 5.713444 7.074098 8.150093 7.382185 4.739888 3.456868 2.182127 3.913242 1.098049 3.442877 2.179568 7.324087 5.623562 9.137819 8.157690 8.213802 6.822295 8.442856 7.382774 5.009128 0.000000 5.644137 5.325182 5.103299 6.489182 6.844343 7.556691 4.717333 3.457171 3.925859 2.180044 3.442161 1.094609 2.181895 6.756121 4.709471 7.918993 6.837195 6.362073 7.568696 8.552496 7.591701 2.509164 4.349859 0.000000 6.204841 4.631893 6.190162 7.664712 8.380793 8.372286 5.452436 3.941331 3.439652 3.436539 2.172257 2.181192 1.095403 7.946908 5.873659 9.458276 8.329543 8.152064 8.090835 9.448517 8.341223 4.344531 2.501660 2.519699 0.000000 3.957240 0.989626 4.880803 5.942764 7.277566 5.877849 3.841559 3.251815 1.982346 4.417716 2.522123 4.695893 3.924379 6.120113 5.084571 8.105293 7.393799 7.591776 5.086625 6.844808 5.985418 5.376067 2.349077 5.776323 4.638819 0.000000 1.5353434 0.4449035 0.3769051 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= 153 153 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5072 LenP2D= 17237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.974074600213 -592.935008444980 0.039066155233 -593.147185324593 -0.212176879613 -593.197354276959 -0.050168952366 -593.287709979576 -0.090355702617 -593.291923172249 -0.004213192673 -593.292628352081 -0.000705179832 -593.292751314892 -0.000122962811 -593.292756337943 -0.000005023051 -593.292780047388 -0.000023709445 -593.292779881324 0.000000166064 -593.292780212241 -0.000000330917 -593.292780240217 -0.000000027977 -593.292780263738 -0.000000023521 -593.292780265103 -0.000000001364 -593.292780265126 -0.000000000023 -593.292780265141 -0.000000000015 -593.292780265 17 5.913315560360e+02 -2.948014366211e+03 9.817615387265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.17584963e-01 1.13654039e+00 -7.98788255e-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 25 26 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028379539 -0.048601636 0.027159689 0.019635405 -0.017405287 0.000368192 0.008632902 0.002291248 0.005337852 0.005031630 0.000844487 -0.002771987 -0.001461909 0.003793390 0.004935288 0.002984552 -0.007810573 -0.004435797 -0.020145425 0.028648677 -0.017981345 0.043697942 0.002426612 0.002048933 -0.024273696 -0.003284491 -0.001603919 -0.019075550 0.020751964 -0.001651788 -0.014498649 0.005866147 -0.002145443 -0.002821153 0.018065703 0.000758661 -0.009820420 0.000733045 -0.002124303 -0.003329401 -0.004181404 0.004255332 -0.003068584 0.002523364 -0.003140760 0.005501824 -0.001351663 -0.000262575 0.000568570 0.004398725 -0.007010385 -0.001152052 0.003132356 0.005831119 -0.003113383 -0.004829283 0.000576944 0.006978650 -0.001854102 -0.000109887 -0.000172217 0.005126458 -0.005164017 0.007018321 0.000203168 0.002286417 -0.005160374 -0.006218720 -0.001310987 -0.001813462 0.006129179 0.000278934 -0.006004998 0.001596106 -0.000903715 -0.012518060 -0.010993469 -0.003220454 0.048601636 0.012019196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.310236865450 -593.310257416972 -0.000020551522 -593.310256180695 0.000001236277 -593.310257722739 -0.000001542043 -593.310257773119 -0.000000050380 -593.310257794230 -0.000000021112 -593.310257795276 -0.000000001045 -593.310257795308 -0.000000000032 -593.310257795311 -0.000000000003 -593.310257795 9 5.903701660881e+02 -2.918013763133e+03 9.673634589779e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795364 -18.720185 -14.016462 -9.992405 -9.977816 -9.937330 -9.920303 -9.918026 -9.916717 -9.916664 -9.909129 -9.892364 -9.879454 -0.976205 -0.932885 -0.835750 -0.782958 -0.712501 -0.685590 -0.678782 -0.619796 -0.583067 -0.573698 -0.537595 -0.523583 -0.499110 -0.467561 -0.429533 -0.426461 -0.410233 -0.396361 -0.393437 -0.372046 -0.364477 -0.354704 -0.343272 -0.339921 -0.329882 -0.326365 -0.315485 -0.304072 -0.302478 -0.295626 -0.292015 -0.235685 -0.207579 -0.203623 -0.188785 -0.055747 -0.036793 -0.001724 0.030704 0.068358 0.085961 0.092955 0.095379 0.117911 0.121126 0.128374 0.136551 0.139834 0.148533 0.153604 0.164475 0.168912 0.179828 0.187890 0.192251 0.200265 0.211272 0.218675 0.237988 0.254156 0.261783 0.267368 0.270073 0.278355 0.282080 0.289320 0.308897 0.318163 0.327030 0.334087 0.340023 0.348250 0.356684 0.366258 0.376704 0.378353 0.386334 0.391403 0.399059 0.410043 0.423695 0.426406 0.440641 0.456240 0.467230 0.485247 0.498007 0.505660 0.522529 0.554809 0.590217 0.605905 0.618346 0.626610 0.656242 0.675231 0.685099 0.706582 0.732145 0.747029 0.781010 0.817796 0.851858 0.858759 0.882474 0.893417 0.908878 0.929473 0.939628 0.958697 0.971173 1.003123 1.036351 1.046484 1.060674 1.077625 1.113940 1.121668 1.123986 1.149271 1.154148 1.185656 1.189005 1.251445 1.272637 1.280194 1.432442 1.462103 1.713613 1.735591 22.280142 22.503989 22.516247 22.567147 22.582906 22.631028 22.637196 22.653865 22.672750 22.769949 31.490678 41.516679 41.579059 29.116594 29.117503 22.045558 15.956949 15.956072 15.960728 15.952963 15.956214 15.954588 15.955301 15.955979 15.956693 15.956753 2.570660 2.453269 2.081893 1.556510 1.529765 1.611669 1.744293 1.351892 1.619714 1.570782 1.545526 1.533603 1.447165 1.495221 1.383653 1.284301 1.364608 1.143778 1.250288 1.178725 1.277822 1.620897 1.045914 1.632469 1.628474 1.651264 1.456687 1.824203 1.423525 1.444385 1.336813 1.225168 2.026689 1.699813 2.331752 1.584908 1.608386 2.051681 1.494369 1.245123 1.549770 1.624581 1.292535 1.094739 1.069865 1.158512 1.344359 1.439598 1.373929 0.945295 1.542678 1.939564 1.103289 1.146727 1.148995 1.544213 1.156409 1.171439 1.276513 1.490829 1.390922 1.427300 1.469219 1.529891 1.438250 1.560623 1.715985 1.613482 1.349862 1.136847 1.567269 1.611654 1.845112 1.768857 1.734269 2.296686 1.812241 1.702355 2.130691 2.148155 2.106275 2.149905 2.219256 2.171210 2.071900 2.065347 1.821398 2.549810 2.458531 2.399989 2.386434 2.781532 1.950053 2.522652 2.256550 2.361087 2.343897 2.524414 2.620131 2.596513 2.377570 2.723266 2.755839 3.026936 2.790476 2.849177 2.929514 2.888624 2.947471 3.102414 2.894060 2.988818 2.696228 2.833617 2.618239 2.652250 2.677025 2.734522 2.610130 2.918600 2.594398 2.769781 2.729431 2.629575 2.710685 2.991567 3.272471 3.202096 5.034926 5.196115 57.409525 57.413582 57.408575 57.406154 57.399846 57.394832 57.376989 57.394172 57.395021 57.382622 80.074462 105.846167 105.843909 5.903701660881D+02 PT927.700S Sun Jun 4 04:55:44 2017 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 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H 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-0.04115 0.24101 0.26902 -0.01074 0.00363 0.00257 0.04200 -0.06440 0.00158 0.01199 -0.02134 -0.06286 -0.01906 -0.00011 -0.00655 0.01171 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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0.85917 0.97395 0.86451 1.30068 1.03529 1.03726 0.43615 0.28297 0.32770 1.13231 0.85942 0.95076 0.89791 1.16028 1.01922 1.27339 0.37663 0.25471 0.48337 1.15921 0.83111 0.82820 0.71132 0.95839 1.06286 1.07767 0.11255 0.30544 0.33031 1.17437 0.81423 0.73560 0.52945 0.74919 0.88699 0.94547 0.00861 0.01836 0.15368 1.17425 0.81432 0.72473 0.69747 0.91127 0.87938 0.91793 0.21224 0.16112 0.21217 1.17426 0.81433 0.72684 0.68267 0.91840 0.89943 0.88743 0.21146 0.18586 0.16870 1.17451 0.81402 0.78690 0.26282 0.89325 0.81340 0.78625 0.09021 0.09105 0.12691 1.17430 0.81389 0.74887 0.46214 0.89463 0.90308 0.82244 -0.05593 -0.10266 0.18229 1.17446 0.81384 0.77284 0.36455 0.93801 0.77225 0.81409 0.01515 0.03191 0.15592 1.17441 0.81403 0.75398 0.54359 0.92551 0.90018 0.77928 0.13582 0.09355 0.23483 1.17433 0.81414 0.74554 0.53037 0.89593 0.91432 0.82379 0.08736 0.13841 0.26708 1.17438 0.81419 0.75160 0.51781 0.89965 0.92112 0.79420 -0.00262 0.15680 0.22390 1.17443 0.81416 0.75820 0.51639 0.93338 0.89462 0.76993 0.13053 0.00570 0.20107 0.51204 0.24339 0.49491 0.20004 0.50941 0.26757 0.50978 0.28952 0.50986 0.25987 0.50870 0.23114 0.50993 0.28220 0.50994 0.29434 0.51506 0.23196 0.51290 0.26756 0.51537 0.25350 0.51550 0.25503 0.48457 0.15919 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 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.250215 -0.408014 -0.377061 -0.015949 -0.704871 -0.669371 0.160686 0.156951 0.146989 -0.355181 -0.391267 -0.251024 -0.198409 0.244573 0.305051 0.223025 0.200698 0.230274 0.260163 0.207876 0.195722 0.252979 0.219532 0.231137 0.229474 0.356233 0.00000 -4.89225477e-01 9.90534453e-01 -1.14395401e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2435 2.5177 -2.9076 4.0422 -59.8279 -73.5232 -81.6137 7.5227 1.4002 6.5431 11.8271 -1.8683 -9.9588 7.5227 1.4002 6.5431 -44.2783 -17.3747 -2.8682 -35.8755 -14.1896 -11.5211 -7.2687 -2.9066 -7.7618 -9.0006 -2747.6270 -692.5578 -264.3261 36.1019 79.9404 61.6034 -3.5067 14.5814 -42.5311 -568.7410 -568.1748 -168.8546 11.5221 14.5729 33.4881 0 -593.3102578 7.227E-9 6.697E-5 8.7931367,-1.3890407,-7.404096,5.5929211,1.0409862,4.8646164 C01 [X(C10H13N1O2)] -0.4892255 0.9905345 -1.143954 @ 0.000051304 -0.000111550 0.000042925 0.000068607 0.000114086 -0.000082918 0.000026302 -0.000017629 -0.000115782 0.000041855 0.000007060 0.000004382 -0.000047913 0.000053952 -0.000007324 0.000007686 -0.000037241 -0.000011404 -0.000234084 0.000092447 0.000010793 0.000301302 0.000016089 0.000041954 -0.000170079 -0.000086512 0.000051293 -0.000198793 0.000017827 -0.000092982 0.000016259 0.000097262 -0.000006220 0.000075673 0.000017244 0.000022528 0.000010729 -0.000067700 -0.000019230 -0.000012008 -0.000011965 0.000023182 -0.000007990 0.000038678 0.000034510 0.000005478 -0.000009746 -0.000000797 0.000007929 -0.000024117 -0.000012094 0.000009468 -0.000013604 0.000002630 -0.000006923 0.000020835 0.000022055 -0.000004782 0.000018401 0.000012100 -0.000001459 0.000003073 0.000008197 0.000048836 -0.000018230 0.000029135 0.000024738 -0.000035379 -0.000003978 0.000028053 -0.000007599 -0.000004176 0.000000113 -0.000012899 -0.000009650 -0.000040301 -0.000042785 0.000060871 166.11249999999995 AuxInfo=1/0/N:5,6,12,13,10,11,4,8,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s7;s2s8;s8;s9;s10;s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000068371 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:5,6,12,13,10,11,4,8,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s7;s2s8;s8;s9;s10;s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12386.inp" -scrdir="/scratch/" chk=000068371-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068371 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000311 0.000079 0.088392 0.033505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.959401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.9698635385 156 364 156 48 48 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 26 26 26 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 0 0 166.11249999999995 AuxInfo=1/0/N:5,6,12,13,10,11,4,8,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s7;s2s8;s8;s9;s10;s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046679 0.000000 2.329669 3.903677 0.000000 2.864008 4.973582 1.481286 0.000000 4.263717 6.307166 2.471088 1.541288 0.000000 3.440718 5.004115 2.494316 1.547645 2.567599 0.000000 1.268063 2.859124 1.388258 2.511859 3.739239 3.284716 0.000000 2.450931 2.411133 2.436691 3.841919 4.840441 4.582617 1.513741 0.000000 3.138568 1.400568 3.591335 4.921783 6.056272 5.332430 2.560667 1.421588 0.000000 3.531877 3.701698 3.032619 4.449253 5.070885 5.468968 2.539177 1.416951 2.438223 0.000000 4.472493 2.464412 4.795196 6.203985 7.207196 6.674210 3.858225 2.464218 1.416275 2.815229 0.000000 4.760280 4.230713 4.393517 5.836065 6.399175 6.785215 3.847541 2.469009 2.831284 1.413360 2.448149 0.000000 5.135117 3.744419 5.116942 6.586693 7.353009 7.302127 4.357410 2.845970 2.450116 2.439785 1.411800 1.412909 0.000000 2.497271 5.153624 2.073778 1.105618 2.181243 2.163304 2.599292 4.057149 5.142472 4.691276 6.456384 6.102706 6.859185 0.000000 3.226387 4.163869 1.022677 2.164889 2.654592 3.018281 2.082548 2.552259 3.669125 2.853407 4.687723 4.081889 4.855333 2.972557 0.000000 4.922889 7.140783 3.430619 2.183776 1.104232 2.805402 4.610412 5.832211 7.013373 6.128632 8.219171 7.475867 8.419374 2.537054 3.716480 0.000000 4.886751 6.462602 2.767281 2.199765 1.107963 2.844780 4.149815 5.037766 6.178067 5.201221 7.240378 6.424969 7.347070 3.109654 2.554008 1.783362 0.000000 4.428632 6.609948 2.726108 2.196711 1.104661 3.529788 3.862037 4.812858 6.152498 4.768542 7.200604 6.057222 7.159367 2.522676 2.858793 1.790123 1.795033 0.000000 2.941211 4.270029 2.723257 2.186487 3.517874 1.103144 3.038632 4.317368 4.834768 5.423631 6.219178 6.690141 7.023972 2.490328 3.377257 3.815594 3.845936 4.361836 0.000000 4.198972 5.991791 3.451328 2.194711 2.834028 1.105617 4.235848 5.611624 6.381827 6.465472 7.743364 7.813151 8.371652 2.510188 4.000887 2.621480 3.217892 3.836505 1.791274 0.000000 4.171755 5.166445 2.798055 2.200706 2.828406 1.106417 3.743673 4.798925 5.462897 5.619944 6.710885 6.841049 7.314406 3.093725 2.953411 3.156360 2.656461 3.850225 1.795382 1.792198 0.000000 3.707846 4.575894 2.851680 4.100930 4.454050 5.341877 2.724160 2.168045 3.428325 1.096063 3.911088 2.177029 3.433741 4.311940 2.666080 5.496590 4.643958 3.965245 5.486917 6.248873 5.542973 0.000000 5.219696 2.717388 5.713443 7.074098 8.150093 7.382185 4.739888 3.456868 2.182126 3.913241 1.098048 3.442877 2.179567 7.324088 5.623562 9.137819 8.157690 8.213802 6.822295 8.442856 7.382773 5.009128 0.000000 5.644137 5.325182 5.103299 6.489183 6.844343 7.556692 4.717333 3.457171 3.925859 2.180043 3.442161 1.094609 2.181895 6.756121 4.709470 7.918993 6.837195 6.362073 7.568697 8.552496 7.591701 2.509164 4.349858 0.000000 6.204841 4.631893 6.190162 7.664713 8.380794 8.372287 5.452436 3.941332 3.439652 3.436539 2.172257 2.181192 1.095403 7.946909 5.873658 9.458277 8.329543 8.152064 8.090836 9.448518 8.341223 4.344531 2.501660 2.519699 0.000000 3.957240 0.989625 4.880803 5.942764 7.277567 5.877850 3.841559 3.251815 1.982346 4.417717 2.522123 4.695894 3.924379 6.120114 5.084571 8.105293 7.393800 7.591776 5.086625 6.844808 5.985418 5.376067 2.349077 5.776323 4.638819 0.000000 C10H13NO2 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 0 0 166.11249999999995 AuxInfo=1/0/N:5,6,12,13,10,11,4,8,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s7;s2s8;s8;s9;s10;s11s12;s4;s3;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5353433 0.4449035 0.3769051 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= 5460 NPrTT= 27807 LenC2= 5072 LenP2D= 17237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.006182964984 -592.893103865434 0.113079099550 -593.142976884693 -0.249873019260 -593.191388631188 -0.048411746495 -593.298034900586 -0.106646269398 -593.309230752856 -0.011195852270 -593.310121573575 -0.000890820720 -593.310286295676 -0.000164722101 -593.310299410270 -0.000013114594 -593.310249842693 0.000049567577 -593.310249180734 0.000000661958 -593.310250051563 -0.000000870829 -593.310250081928 -0.000000030365 -593.310250108088 -0.000000026160 -593.310250109535 -0.000000001447 -593.310250109597 -0.000000000062 -593.310250109616 -0.000000000019 -593.310250109605 0.000000000011 -593.310250110 18 5.903702409905e+02 -2.918013979465e+03 9.673636248261e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.49D+02 7.92D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 7.67D+01 1.75D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 3.36D-01 6.80D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 9.82D-05 9.00D-04. 50 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.38D-08 1.12D-05. 4 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 8.37D-13 1.23D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 3.69D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.302 -3.314 127.548 -6.819 -0.499 76.346 254.042 -10.291 260.277 -21.188 12.103 138.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT740.800S Sun Jun 4 04:57:45 2017 -18.79536 -18.72018 -14.01646 -9.99241 -9.97781 -9.93733 -9.92030 -9.91802 -9.91671 -9.91666 -9.90913 -9.89236 -9.87946 -0.97620 -0.93288 -0.83575 -0.78296 -0.71250 -0.68559 -0.67878 -0.61980 -0.58307 -0.57370 -0.53759 -0.52358 -0.49911 -0.46756 -0.42953 -0.42646 -0.41023 -0.39636 -0.39344 -0.37205 -0.36447 -0.35470 -0.34327 -0.33992 -0.32988 -0.32636 -0.31548 -0.30407 -0.30248 -0.29562 -0.29201 -0.23568 -0.20758 -0.20362 -0.18878 -0.05575 -0.03679 -0.00172 0.03071 0.06836 0.08597 0.09296 0.09538 0.11791 0.12113 0.12838 0.13655 0.13983 0.14854 0.15362 0.16447 0.16891 0.17982 0.18789 0.19224 0.20026 0.21126 0.21867 0.23801 0.25416 0.26180 0.26736 0.27011 0.27834 0.28211 0.28932 0.30889 0.31818 0.32706 0.33408 0.34002 0.34826 0.35670 0.36628 0.37672 0.37835 0.38636 0.39139 0.39911 0.41005 0.42370 0.42643 0.44065 0.45624 0.46723 0.48526 0.49800 0.50565 0.52251 0.55480 0.59021 0.60591 0.61833 0.62660 0.65626 0.67524 0.68511 0.70660 0.73214 0.74703 0.78102 0.81777 0.85187 0.85876 0.88248 0.89340 0.90888 0.92947 0.93963 0.95870 0.97119 1.00314 1.03635 1.04648 1.06069 1.07764 1.11394 1.12168 1.12398 1.14933 1.15415 1.18567 1.18900 1.25145 1.27264 1.28018 1.43244 1.46212 1.71361 1.73556 22.28015 22.50399 22.51625 22.56716 22.58291 22.63103 22.63719 22.65387 22.67275 22.76995 31.49068 41.51668 41.57906 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 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.250179 -0.408024 -0.376983 -0.015979 -0.704870 -0.669386 0.160634 0.157010 0.146945 -0.355142 -0.391291 -0.251011 -0.198405 0.244582 0.305033 0.223025 0.200687 0.230274 0.260174 0.207882 0.195729 0.252954 0.219539 0.231115 0.229464 0.356223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.250179 -0.051802 -0.071951 0.228603 -0.050884 -0.005601 0.160634 0.157010 0.146945 -0.102188 -0.171752 -0.019895 0.031059 0.00000 4.96634170e-01 -7.69228242e-01 -1.30026002e+00 1.59302025e+02 -3.31445457e+00 1.27548285e+02 -6.81855550e+00 -4.98612360e-01 7.63460566e+01 -8.7666 0.0008 0.0009 0.0010 1.6866 9.1966 25.8210 43.6214 73.9650 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 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|A|A|A|A|A|A 25.5981 43.5999 73.9391 79.3712 164.3860 188.2287 207.6548 221.1746 248.7555 256.5407 337.4235 340.8175 377.6301 408.9973 430.5917 456.9753 489.6800 532.4393 551.1658 569.2115 644.5514 702.9250 752.5677 755.0241 782.5094 834.1613 847.2582 857.7899 918.1929 934.1645 941.1737 953.2362 975.0768 1037.6023 1066.9340 1120.7668 1142.1940 1152.6338 1159.7972 1172.5353 1182.7096 1249.5229 1252.9790 1290.1731 1314.5110 1349.4743 1375.6596 1388.5501 1392.6659 1427.9266 1453.4015 1464.2638 1467.7123 1482.1280 1485.8214 1491.8359 1587.6698 1608.7346 1609.8864 2973.1315 2979.6602 3025.3272 3066.2561 3078.5589 3089.8195 3098.1353 3113.3166 3131.5634 3145.3033 3167.7953 3534.6980 3576.9313 3.3425 4.4344 4.1054 3.9057 4.0843 5.3912 1.1042 2.4929 1.9721 1.9349 1.1964 2.8179 3.4118 3.1045 3.9066 2.9606 3.0688 4.5634 1.3105 3.7671 6.0751 4.9106 4.3136 1.3816 5.5168 3.1258 1.7612 2.6187 1.2670 1.5453 1.4347 1.7972 1.3250 2.3288 2.5498 2.0558 2.1711 1.3031 1.9532 1.0573 2.2874 2.5927 2.0315 1.4338 1.6231 1.2939 1.2150 7.3883 1.2366 2.3220 1.5035 1.1255 1.0485 1.1797 1.0595 2.5194 6.8653 6.7771 7.4001 1.0378 1.0364 1.0848 1.0979 1.0985 1.0998 1.1000 1.0885 1.0876 1.0931 1.1005 1.0776 1.0660 0.0013 0.0050 0.0132 0.0145 0.0650 0.1125 0.0281 0.0718 0.0719 0.0750 0.0803 0.1929 0.2867 0.3060 0.4268 0.3643 0.4336 0.7622 0.2346 0.7191 1.4870 1.4296 1.4394 0.4641 1.9903 1.2815 0.7449 1.1353 0.6293 0.7945 0.7488 0.9622 0.7422 1.4772 1.7101 1.5215 1.6688 1.0201 1.5479 0.8564 1.8852 2.3851 1.8791 1.4061 1.6525 1.3883 1.3547 8.3930 1.4131 2.7895 1.8712 1.4218 1.3308 1.5268 1.3781 3.3037 10.1960 10.3339 11.3000 5.4047 5.4212 5.8501 6.0820 6.1343 6.1863 6.2208 6.2163 6.2843 6.3715 6.5064 7.9326 8.0361 0.3282 5.7874 1.8360 2.9083 0.4367 1.9080 0.1758 5.7734 2.2309 3.6123 122.7250 8.3123 6.6845 2.2693 11.0324 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