Gaussian 09 GINC-KIMIK2029 CBGUSER 000160207 EM64L-G09RevD.01 4-Sep-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 182.06729999999993 0 1 AuxInfo=1/0/N:10,8,9,11,12,13,7,1,2,3,4,5,6/CRV:5.3,6.3,11.1,13.1/rA:22OOOO1OO1NCCCCC3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s4s7s11;s5s6s10;s8;s9;s10;s11;s7;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19958.inp" -scrdir="/scratch/" chk=000160207.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 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 (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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 8 19 9 20 11 21 12 13 22 13 10 12 18 9 10 14 11 15 13 16 12 17 1.4292 0.9724 1.4298 0.9726 1.4216 0.9726 1.2325 1.3554 0.9811 1.2221 1.451 1.3761 1.0163 1.5244 1.5218 1.0973 1.5205 1.097 1.497 1.0968 1.5178 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 13 10 10 12 1 1 1 9 9 10 2 2 2 8 8 11 7 7 7 8 8 13 3 3 3 9 9 12 4 4 7 5 5 6 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 19 20 21 22 12 18 18 9 10 14 10 14 14 8 11 15 11 15 15 8 13 16 13 16 16 9 12 17 12 17 17 7 11 11 6 10 10 107.5437 107.3798 107.5419 111.9355 125.9894 117.034 116.2108 107.8595 108.9338 107.0839 110.3704 110.1581 112.2757 108.846 107.9042 106.7962 110.3362 111.0004 111.8032 114.6979 104.0225 105.955 111.0684 111.6194 109.0312 108.6341 108.0425 107.5351 113.9779 110.3201 108.12 122.0883 121.3592 116.4894 124.2689 110.6829 125.0481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 19 19 19 20 20 20 21 21 21 22 22 12 12 12 18 18 18 10 10 18 18 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 2 2 2 8 8 8 15 15 15 7 7 8 8 16 16 3 3 9 9 17 17 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 9 11 11 11 13 13 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 9 10 14 8 11 15 9 12 17 6 10 8 13 16 8 13 16 4 11 4 11 2 11 15 2 11 15 2 11 15 7 13 16 7 13 16 7 13 16 3 12 17 3 12 17 3 12 17 5 6 5 6 5 6 4 7 4 7 4 7 179.3424 -60.8454 60.8008 -178.735 -58.9877 61.3591 -171.3953 64.4877 -51.9968 -0.0026 179.8799 19.3379 140.8508 -104.2537 -171.111 -49.5981 65.2974 170.3043 -12.549 0.6774 177.8241 -65.3453 176.4295 51.9184 175.7546 57.5293 -66.9818 51.2103 -67.0149 168.474 -159.2449 83.1758 -38.7325 -41.0009 -158.5803 79.5114 82.3213 -35.258 -157.1663 68.8508 -170.6382 -48.79 -172.3481 -51.8371 70.0111 -48.2987 72.2123 -165.9394 143.8827 -36.236 -92.2184 87.663 31.1859 -148.9327 -33.2808 149.5501 -154.1223 28.7086 82.8231 -94.346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4357 LenP2D= 15383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.75D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00679 0.00763 0.00839 0.01151 0.01291 0.01313 0.01404 0.02259 0.02643 0.03161 0.04074 0.04195 0.04705 0.05087 0.05211 0.05531 0.06001 0.06246 0.06379 0.06745 0.07071 0.08189 0.11275 0.13806 0.14955 0.15886 0.15993 0.16232 0.16369 0.16794 0.17938 0.18426 0.20729 0.21709 0.22387 0.25122 0.26430 0.29011 0.29189 0.30259 0.31677 0.33983 0.33996 0.34025 0.34130 0.36305 0.37286 0.39767 0.41418 0.42797 0.44998 0.48037 0.49884 0.51016 0.52425 0.52814 0.53238 0.88214 0.93048 RFO step: Lambda=-6.64006324D-06. 1 2 3 0.00200079 0.00000606 0.00000000 0.00000843 0.00000647 0.00000647 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 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 D59 D60 2.74524 1.87644 2.75768 1.87700 2.75019 1.88584 2.39856 2.64808 1.88190 2.35496 2.78279 2.60086 1.93913 2.90069 2.96878 2.09879 2.90392 2.10074 2.89688 2.10521 2.90348 2.10472 1.88449 1.86548 1.86588 1.92285 2.19077 2.03979 2.04637 1.88189 1.89482 1.94967 1.91818 1.89609 1.92274 1.88051 1.90792 1.93907 1.91704 1.91281 1.90636 2.00205 1.88641 1.92462 1.97063 1.82114 1.85266 1.88554 1.92291 1.91252 1.98955 1.88385 1.86834 2.15752 2.09532 2.02872 2.14132 1.94675 2.19455 3.02109 -1.18468 0.93897 -3.01796 -0.93537 1.16976 2.59446 0.41082 -1.64044 0.00580 -3.10162 0.37487 2.59042 -1.67467 -2.89040 -0.67485 1.34324 2.90033 -0.30255 -0.11716 2.96314 -1.15003 3.05638 0.96195 3.07069 0.99392 -1.10052 0.96583 -1.11094 3.07781 -2.76192 1.34956 -0.65439 -0.70747 -2.87917 1.40006 1.38122 -0.79048 -2.79444 1.12903 -3.01066 -0.93765 -3.09430 -0.95081 1.12220 -0.99595 1.14754 -3.06264 -2.93708 0.23995 -0.70343 2.47359 1.28147 -1.82469 -0.49229 2.70827 -2.61525 0.58531 1.58612 -1.49650 0.00004 0.00015 -0.00030 -0.00016 0.00008 -0.00004 -0.00021 0.00031 -0.00024 -0.00074 -0.00054 -0.00013 -0.00005 -0.00011 0.00060 -0.00018 -0.00018 -0.00007 -0.00042 -0.00007 -0.00028 -0.00013 0.00007 0.00037 -0.00002 0.00005 -0.00004 0.00013 -0.00009 0.00013 -0.00001 -0.00011 -0.00021 0.00013 0.00006 0.00003 0.00002 -0.00009 0.00004 0.00003 -0.00003 0.00004 -0.00023 0.00008 0.00019 -0.00007 0.00001 0.00012 -0.00004 -0.00012 0.00002 0.00005 -0.00003 -0.00004 -0.00011 0.00017 -0.00025 0.00043 -0.00017 0.00010 -0.00008 -0.00008 -0.00007 0.00001 -0.00007 0.00013 0.00005 0.00019 0.00001 -0.00015 0.00001 0.00010 0.00003 -0.00002 0.00007 0.00000 -0.00018 0.00011 -0.00016 0.00013 -0.00001 -0.00008 -0.00008 0.00005 -0.00002 -0.00003 0.00001 -0.00005 -0.00006 -0.00010 0.00003 -0.00003 -0.00007 0.00005 -0.00001 0.00000 0.00013 0.00007 -0.00008 -0.00003 -0.00003 -0.00001 0.00004 0.00004 0.00003 0.00008 0.00009 0.00009 -0.00008 0.00010 -0.00007 0.00011 -0.00006 0.00026 -0.00003 0.00012 -0.00017 0.00007 -0.00022 -0.00044 0.00007 -0.00011 -0.00016 0.00012 0.00001 -0.00005 0.00053 -0.00015 -0.00029 -0.00029 -0.00003 -0.00005 -0.00011 0.00076 -0.00004 -0.00015 -0.00004 -0.00040 -0.00006 -0.00006 -0.00009 0.00017 0.00039 -0.00010 0.00006 0.00023 0.00033 -0.00042 0.00056 0.00004 -0.00040 -0.00037 0.00025 -0.00008 -0.00016 -0.00006 -0.00025 0.00009 0.00007 0.00030 0.00003 0.00053 -0.00010 -0.00040 -0.00023 0.00014 0.00028 -0.00009 -0.00041 0.00023 -0.00007 0.00003 -0.00012 -0.00004 0.00037 -0.00005 -0.00060 0.00058 0.00173 0.00163 0.00131 -0.00117 -0.00118 -0.00101 0.00073 0.00031 0.00057 -0.00143 0.00025 -0.00218 -0.00226 -0.00184 -0.00005 -0.00012 0.00029 -0.00144 0.00348 -0.00359 0.00132 0.00062 0.00073 0.00025 0.00045 0.00056 0.00009 0.00062 0.00073 0.00025 -0.00042 -0.00083 -0.00068 0.00007 -0.00035 -0.00020 0.00010 -0.00031 -0.00017 0.00046 0.00071 0.00084 0.00029 0.00054 0.00066 0.00062 0.00087 0.00100 -0.00432 -0.00255 -0.00417 -0.00240 -0.00455 -0.00278 0.00258 -0.00215 0.00213 -0.00261 0.00205 -0.00268 0.00069 0.00030 -0.00054 -0.00005 0.00011 -0.00005 -0.00008 0.00013 -0.00026 -0.00034 -0.00107 -0.00025 -0.00004 -0.00007 0.00113 -0.00040 -0.00035 -0.00011 -0.00068 -0.00011 -0.00075 -0.00017 0.00033 0.00155 -0.00011 -0.00011 -0.00031 0.00039 -0.00036 -0.00019 -0.00121 -0.00031 -0.00040 0.00159 0.00049 0.00045 0.00018 -0.00112 0.00120 0.00018 -0.00084 0.00018 -0.00141 0.00092 0.00063 -0.00040 0.00019 0.00029 0.00004 -0.00110 0.00081 0.00027 -0.00041 -0.00009 -0.00025 0.00039 -0.00069 0.00197 -0.00107 -0.00188 -0.00313 -0.00353 -0.00299 -0.00118 -0.00282 0.00759 0.00634 0.00747 0.00089 -0.00560 0.00344 0.00325 0.00318 0.00064 0.00046 0.00038 -0.00307 -0.00197 -0.00031 0.00079 -0.00274 -0.00389 -0.00372 -0.00095 -0.00211 -0.00194 -0.00230 -0.00346 -0.00328 0.00009 0.00136 0.00106 -0.00107 0.00020 -0.00010 0.00096 0.00222 0.00192 0.00093 0.00175 0.00192 0.00229 0.00311 0.00329 0.00273 0.00355 0.00372 0.00635 -0.00039 0.00593 -0.00081 0.00588 -0.00085 0.00051 -0.00055 -0.00047 -0.00153 -0.00103 -0.00209 0.00025 0.00037 -0.00065 -0.00021 0.00023 -0.00005 -0.00014 0.00066 -0.00042 -0.00063 -0.00137 -0.00028 -0.00008 -0.00017 0.00188 -0.00044 -0.00050 -0.00015 -0.00107 -0.00017 -0.00081 -0.00026 0.00050 0.00194 -0.00020 -0.00005 -0.00004 0.00074 -0.00076 0.00037 -0.00117 -0.00071 -0.00077 0.00184 0.00041 0.00029 0.00012 -0.00138 0.00130 0.00026 -0.00054 0.00021 -0.00089 0.00082 0.00024 -0.00063 0.00034 0.00057 -0.00005 -0.00151 0.00105 0.00020 -0.00038 -0.00020 -0.00028 0.00078 -0.00074 0.00137 -0.00049 -0.00015 -0.00150 -0.00223 -0.00415 -0.00236 -0.00383 0.00832 0.00664 0.00804 -0.00055 -0.00535 0.00125 0.00100 0.00134 0.00058 0.00032 0.00066 -0.00451 0.00150 -0.00393 0.00209 -0.00212 -0.00316 -0.00346 -0.00050 -0.00154 -0.00184 -0.00168 -0.00273 -0.00303 -0.00032 0.00052 0.00038 -0.00100 -0.00015 -0.00030 0.00105 0.00190 0.00176 0.00139 0.00246 0.00276 0.00258 0.00364 0.00395 0.00335 0.00442 0.00472 0.00202 -0.00296 0.00177 -0.00321 0.00133 -0.00364 0.00309 -0.00270 0.00164 -0.00415 0.00102 -0.00476 2.74549 1.87681 2.75703 1.87680 2.75042 1.88580 2.39842 2.64874 1.88148 2.35434 2.78142 2.60059 1.93905 2.90052 2.97066 2.09835 2.90341 2.10059 2.89581 2.10504 2.90266 2.10446 1.88500 1.86741 1.86568 1.92281 2.19074 2.04053 2.04561 1.88226 1.89365 1.94897 1.91741 1.89793 1.92316 1.88079 1.90804 1.93769 1.91834 1.91306 1.90582 2.00226 1.88552 1.92543 1.97086 1.82051 1.85300 1.88611 1.92285 1.91101 1.99060 1.88405 1.86796 2.15733 2.09504 2.02950 2.14058 1.94813 2.19406 3.02095 -1.18618 0.93675 -3.02211 -0.93773 1.16593 2.60278 0.41746 -1.63240 0.00525 -3.10697 0.37613 2.59142 -1.67333 -2.88982 -0.67453 1.34390 2.89582 -0.30104 -0.12109 2.96523 -1.15215 3.05322 0.95848 3.07019 0.99237 -1.10236 0.96415 -1.11367 3.07478 -2.76225 1.35009 -0.65401 -0.70847 -2.87932 1.39976 1.38227 -0.78858 -2.79268 1.13043 -3.00820 -0.93489 -3.09172 -0.94716 1.12615 -0.99260 1.15197 -3.05791 -2.93506 0.23699 -0.70166 2.47039 1.28281 -1.82833 -0.48920 2.70557 -2.61361 0.58116 1.58715 -1.50127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000740 0.000163 0.007753 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.530836e-06 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 8 19 9 20 11 21 12 13 22 13 10 12 18 9 10 14 11 15 13 16 12 17 1.4527 0.993 1.4593 0.9933 1.4553 0.9979 1.2693 1.4013 0.9959 1.2462 1.4726 1.3763 1.0261 1.535 1.571 1.1106 1.5367 1.1117 1.533 1.114 1.5365 1.1138 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 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 8 9 11 13 10 10 12 1 1 1 9 9 10 2 2 2 8 8 11 7 7 7 8 8 13 3 3 3 9 9 12 4 4 7 5 5 6 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 19 20 21 22 12 18 18 9 10 14 10 14 14 8 11 15 11 15 15 8 13 16 13 16 16 9 12 17 12 17 17 7 11 11 6 10 10 107.9735 106.8841 106.9073 110.1714 125.5222 116.8714 117.2484 107.8243 108.5652 111.7081 109.9034 108.638 110.1651 107.7451 109.3159 111.1006 109.8383 109.5958 109.2261 114.7089 108.0831 110.2724 112.9087 104.3435 106.1495 108.0336 110.1743 109.5795 113.9928 107.9366 107.048 123.6169 120.053 116.2371 122.6887 111.5406 125.7384 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002 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 D59 19 19 19 20 20 20 21 21 21 22 22 12 12 12 18 18 18 10 10 18 18 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 2 2 2 8 8 8 15 15 15 7 7 8 8 16 16 3 3 9 9 17 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 9 11 11 11 13 13 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 9 10 14 8 11 15 9 12 17 6 10 8 13 16 8 13 16 4 11 4 11 2 11 15 2 11 15 2 11 15 7 13 16 7 13 16 7 13 16 3 12 17 3 12 17 3 12 17 5 6 5 6 5 6 4 7 4 7 4 173.0959 -67.8771 53.7991 -172.9161 -53.5928 67.0225 148.6516 23.538 -93.9904 0.3323 -177.7099 21.4785 148.4204 -95.9517 -165.6078 -38.6659 76.962 166.1769 -17.3348 -6.7128 169.7755 -65.892 175.1177 55.1156 175.9375 56.9472 -63.0549 55.3381 -63.6522 176.3457 -158.2465 77.3243 -37.4937 -40.5351 -164.9643 80.2177 79.1378 -45.2914 -160.1094 64.6889 -172.498 -53.7236 -177.2903 -54.4772 64.2972 -57.0636 65.7495 -175.4761 -168.2821 13.7479 -40.3034 141.7266 73.4229 -104.5472 -28.206 155.1724 -149.8427 33.5357 90.8782 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.06729999999993 AuxInfo=1/0/N:10,8,9,11,12,13,7,1,2,3,4,5,6/CRV:5.3,6.3,11.1,13.1/rA:22OOOO1OO1NCCCCC3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s4s7s11;s5s6s10;s8;s9;s10;s11;s7;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.832763 0.000000 4.771006 2.858663 0.000000 5.466854 4.770862 2.704364 0.000000 3.208631 5.562627 6.498394 5.725861 0.000000 4.075892 5.396246 5.789558 4.577050 2.279442 0.000000 3.689922 4.174491 3.581799 2.283572 3.448132 2.686060 0.000000 1.429173 2.403436 3.734587 4.170078 3.182493 3.231320 2.503293 0.000000 2.388053 1.429824 2.390413 3.657989 4.588110 4.431012 2.829372 1.524443 0.000000 2.402068 3.747972 4.168225 3.633164 2.347600 2.415694 1.450958 1.521826 2.500992 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13230 0.85945 0.94656 0.91178 1.03542 1.13067 1.29507 0.22401 0.37632 0.47627 1.13228 0.85950 0.94277 0.90724 1.04118 1.16327 1.26322 0.24006 0.40023 0.46783 1.13226 0.85955 0.93920 0.91050 1.00297 1.19829 1.27260 0.25428 0.40008 0.46498 1.13246 0.85924 0.97068 0.84415 1.22387 1.11571 1.06235 0.38532 0.26566 0.38255 1.13230 0.85941 0.95301 0.86681 1.01198 1.23295 1.23219 0.18921 0.46941 0.44467 1.13251 0.85916 0.97901 0.83373 1.30943 1.03674 1.04555 0.43463 0.30066 0.24441 1.15912 0.83113 0.82292 0.70748 0.98423 0.96884 1.17926 0.12615 0.14866 0.44436 1.17434 0.81402 0.74529 0.55440 0.88740 0.77050 0.93210 0.09936 0.05186 0.12657 1.17434 0.81401 0.74401 0.53655 0.87345 0.79734 0.92001 0.08523 0.04477 0.14226 1.17424 0.81401 0.73816 0.57542 0.85448 0.84195 0.96132 0.05023 0.03848 0.16036 1.17429 0.81405 0.74335 0.55273 0.75973 0.91034 0.94354 0.04056 0.12053 0.17959 1.17448 0.81409 0.79519 0.20022 0.85296 0.91008 0.75242 0.13805 0.10155 0.14272 1.17455 0.81382 0.81065 0.20210 0.88047 0.77763 0.82462 0.12397 0.15915 0.12159 0.51704 0.21577 0.51498 0.21587 0.51076 0.17866 0.51570 0.22284 0.49315 0.17452 0.49689 0.14868 0.49013 0.14472 0.48701 0.13895 0.47522 0.13154 3.8524 -0.1448 0.1587 3.8584 -58.8325 -91.6236 -77.0199 2.1033 5.7774 2.6268 16.9928 -15.7983 -1.1945 2.1033 5.7774 2.6268 58.5567 12.3352 3.0160 18.8079 -17.2292 -15.3471 -8.4816 2.6400 5.1004 19.5186 -1258.4854 -1071.2982 -186.8759 -11.5324 40.8579 50.0453 1.4083 -1.5865 1.4603 -425.4477 -342.9862 -197.8360 8.9543 7.1674 -9.7653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.06729999999993 AuxInfo=1/0/N:10,8,9,11,12,13,7,1,2,3,4,5,6/CRV:5.3,6.3,11.1,13.1/rA:22OOOO1OO1NCCCCC3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s4s7s11;s5s6s10;s8;s9;s10;s11;s7;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855167 0.000000 4.832958 2.877942 0.000000 5.542732 4.851220 2.752872 0.000000 2.793043 5.131685 6.425845 5.969212 0.000000 4.396861 6.016875 6.271023 4.850865 2.324417 0.000000 3.758437 4.251256 3.668363 2.332293 3.674847 2.760269 0.000000 1.452718 2.418916 3.779204 4.250328 2.826022 3.696778 2.563331 0.000000 2.414890 1.459302 2.421585 3.697042 4.339148 4.880897 2.877020 1.534982 0.000000 2.455953 3.812178 4.252810 3.691343 2.427153 2.476815 1.472587 1.571008 2.542860 0.000000 3.773799 2.444276 1.455338 2.434135 5.035891 4.895762 2.474805 2.513674 1.536686 2.942310 0.000000 4.293920 3.832957 2.453780 1.269263 4.833090 4.057465 1.376318 2.982453 2.577248 2.533361 1.536454 0.000000 3.155187 4.983511 5.634321 4.735822 1.401306 1.246193 2.433081 2.587077 3.905274 1.532964 4.236883 3.702912 0.000000 2.130126 2.612721 4.101556 4.569206 2.871813 3.715749 2.992126 1.110630 2.163177 2.214617 2.767967 3.345336 2.741360 0.000000 2.624298 2.129179 2.641069 3.857015 4.725897 5.267620 3.137414 2.176362 1.111665 2.800591 2.173078 2.872305 4.281125 3.086128 0.000000 2.456957 4.175199 4.640838 4.158581 2.757741 3.052954 2.132228 2.139223 2.886770 1.114030 3.537274 3.107393 2.130976 3.056186 2.713044 0.000000 4.102350 2.621718 2.108288 2.935959 5.093078 4.937830 2.927582 2.764676 2.157790 3.352202 1.113770 2.145824 4.361400 2.552319 3.079877 4.177350 0.000000 4.579423 5.277088 4.492144 2.555543 3.965518 2.457574 1.026146 3.482745 3.898211 2.141841 3.403485 2.059240 2.587901 3.845912 4.076813 2.625228 3.787286 0.000000 0.992969 3.693326 5.675627 6.115304 2.087484 4.073619 4.101827 1.996654 3.276627 2.674886 4.496269 4.857952 2.851587 2.348228 3.566028 2.736031 4.688218 4.791716 0.000000 3.767714 0.993267 2.432633 4.846859 6.055732 6.761700 4.712699 3.272221 1.989498 4.514634 2.541685 4.023527 5.790120 3.492135 2.413140 4.833219 2.791217 5.724697 4.650044 0.000000 5.580843 3.850547 0.997946 2.185464 6.896700 6.411018 3.726178 4.436626 3.219295 4.610745 1.989638 2.375790 5.943298 4.755016 3.347600 4.998382 2.577135 4.375434 6.380896 3.427999 0.000000 3.736125 6.061680 7.330789 6.690277 0.995858 2.420439 4.401719 3.785424 5.304290 3.300826 5.914106 5.618049 1.979347 3.689990 5.716219 3.628197 5.886479 4.523582 2.934197 6.995048 7.760217 0.000000 1.1272982 0.6302138 0.4222349 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4343 LenP2D= 15285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.97D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -738.919051659636 -739.005555549416 -0.086503889779 -739.110290224749 -0.104734675333 -738.325084094823 0.785206129926 -739.176669285726 -0.851585190903 -739.245515577433 -0.068846291707 -739.250216709226 -0.004701131793 -739.251096884064 -0.000880174838 -739.251211236065 -0.000114352001 -739.251217540623 -0.000006304558 -739.251220890505 -0.000003349882 -739.251220991965 -0.000000101460 -739.251221007450 -0.000000015485 -739.251221030830 -0.000000023380 -739.251221034004 -0.000000003174 -739.251221034269 -0.000000000265 -739.251221034264 0.000000000005 -739.251221034 17 7.371449100509e+02 -3.498047415142e+03 1.140832805474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51565378e+00 -5.69603325e-02 6.24500289e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005544678 -0.016505044 0.014531237 0.010706706 -0.019925092 -0.016843715 -0.018920390 -0.021096607 0.012336099 -0.026917573 0.039799785 0.002326201 0.017302453 -0.019088938 0.019182552 0.008532422 0.022920533 -0.032288800 -0.018298695 0.001045869 -0.000339803 -0.011279048 -0.009304636 -0.001994043 -0.003044877 0.001019371 -0.004566981 -0.001591062 0.025551173 0.011208344 0.010913596 0.007472400 0.002718177 0.028893882 -0.019326786 -0.003176354 -0.006311874 -0.010305662 0.006822368 -0.004367052 0.009030018 -0.009980969 0.003738492 0.009101468 0.011514677 0.003483162 -0.014348807 0.004497396 0.009240371 -0.003394929 -0.010378192 0.000957848 0.007122647 -0.000218101 0.018357154 -0.004902435 -0.000330530 -0.017010392 -0.001081862 0.001769966 -0.010245445 0.013825216 -0.001099161 0.011404999 0.002392317 -0.005690370 0.039799785 0.013626630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.277319772965 -739.277735853689 -0.000416080724 -739.277737267839 -0.000001414150 -739.277735348370 0.000001919469 -739.277739294042 -0.000003945672 -739.277824876941 -0.000085582899 -739.277824973465 -0.000000096524 -739.277824958332 0.000000015133 -739.277824983265 -0.000000024933 -739.277824986183 -0.000000002918 -739.277824986311 -0.000000000128 -739.277824986292 0.000000000018 -739.277824986 12 7.361363326297e+02 -3.468576673316e+03 1.126662641030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.860030 -18.814153 -18.774774 -18.772914 -18.764623 -18.764479 -14.059912 -10.083611 -10.028385 -10.000259 -9.990624 -9.976412 -9.972976 -1.064554 -0.987084 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6PY 6PZ 7 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13234 0.85945 0.94570 0.92284 1.04948 1.14599 1.24785 0.25539 0.39659 0.46259 1.13236 0.85943 0.94699 0.92262 1.03892 1.12110 1.27705 0.25733 0.39232 0.48000 1.13231 0.85951 0.94069 0.92069 0.99556 1.11430 1.33798 0.28817 0.36464 0.51469 1.13254 0.85918 0.97323 0.86551 1.18364 1.12195 1.06601 0.37364 0.29850 0.39419 1.13233 0.85943 0.94962 0.88874 1.04098 1.15681 1.25604 0.26449 0.39498 0.49827 1.13256 0.85912 0.98107 0.84913 1.25387 1.08869 1.02751 0.40529 0.24978 0.36071 1.15913 0.83117 0.82127 0.72132 0.97449 0.97135 1.17454 0.11423 0.16742 0.44300 1.17443 0.81406 0.74198 0.55913 0.87658 0.76065 0.91253 0.07802 0.04465 0.14938 1.17440 0.81404 0.74163 0.54169 0.86838 0.77463 0.91807 0.08429 0.02938 0.14327 1.17433 0.81405 0.73324 0.59986 0.82473 0.83659 0.94962 0.05106 0.02468 0.16243 1.17436 0.81408 0.74086 0.55102 0.74416 0.89275 0.94318 0.02371 0.09475 0.19933 1.17454 0.81414 0.79215 0.24470 0.84562 0.90098 0.73959 0.13758 0.10585 0.15102 1.17468 0.81390 0.81184 0.22672 0.88257 0.80935 0.72930 0.13144 0.07069 0.16774 0.51156 0.24726 0.50981 0.25474 0.50135 0.21058 0.50818 0.24490 0.48171 0.16359 0.47727 0.15174 0.47967 0.15290 0.46763 0.15568 0.46517 0.13126 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 O O O O O O N C C C C C C H H H H H H H H H -0.418214 -0.428117 -0.468539 -0.268385 -0.441695 -0.207713 -0.377916 -0.111407 -0.089779 -0.170602 -0.178199 0.093816 0.181758 0.241178 0.235444 0.288069 0.246923 0.354697 0.370996 0.367432 0.376688 0.403566 0.00000 1.71313657e+00 -2.55931766e-02 -1.06739418e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3544 -0.0651 -0.0271 4.3549 -65.2758 -94.3434 -73.8108 -1.8784 -0.5441 2.4287 12.5342 -16.5334 3.9992 -1.8784 -0.5441 2.4287 67.4022 6.6011 -3.6842 7.6609 -35.7631 -7.3638 3.0033 4.9222 0.1557 9.4204 -1468.0335 -1151.3295 -137.5155 -94.5807 -60.0637 27.2309 6.1977 -27.0864 -3.1973 -492.3042 -321.8461 -202.6093 12.9251 -1.5330 -1.7849 0 -739.277825 9.221E-9 3.201E-4 9.3188764,-12.2921868,2.9733104,-1.3965581,-0.4045578,1.8057039 C01 [X(C6H9N1O6)] 1.7131366 -0.0255932 -0.0106739 @ -0.000005901 0.000088757 0.000054367 -0.000232404 0.000477355 0.000288988 -0.000093953 0.000110890 0.000093996 0.000022374 -0.000266177 0.000335339 0.000583402 -0.000029760 -0.000215221 -0.000253220 -0.000704567 0.000057416 0.000424461 -0.000366165 0.000220901 -0.000618872 -0.000553239 -0.000509000 0.000318967 0.000136819 -0.000352685 0.000050331 0.000953817 0.000103582 0.000302641 -0.000109217 0.000593488 0.000175852 0.000083890 -0.000925380 -0.000417562 0.000740792 0.000479213 0.000170578 -0.000132313 0.000212974 -0.000139740 -0.000144512 -0.000099754 -0.000009281 -0.000036218 -0.000075178 -0.000197388 0.000130553 0.000102149 -0.000112402 0.000008701 -0.000076945 0.000138750 -0.000053247 -0.000034260 0.000148285 -0.000210665 -0.000044708 -0.000019446 -0.000029329 -0.000213057 -0.000235473 -0.000096164 0.000003773 182.06729999999993 AuxInfo=1/0/N:10,8,9,11,12,13,7,1,2,3,4,5,6/CRV:5.3,6.3,11.1,13.1/rA:22OOOO1OO1NCCCCC3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s4s7s11;s5s6s10;s8;s9;s10;s11;s7;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000160207 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H9NO6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.06729999999993 0 1 AuxInfo=1/0/N:10,8,9,11,12,13,7,1,2,3,4,5,6/CRV:5.3,6.3,11.1,13.1/rA:22OOOO1OO1NCCCCC3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s4s7s11;s5s6s10;s8;s9;s10;s11;s7;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25516.inp" -scrdir="/scratch/" chk=000160207-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000986 0.000322 0.052879 0.012965 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.912237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.4998750964 148 348 148 50 50 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 22 22 22 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 0 182.06729999999993 AuxInfo=1/0/N:10,8,9,11,12,13,7,1,2,3,4,5,6/CRV:5.3,6.3,11.1,13.1/rA:22OOOO1OO1NCCCCC3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s4s7s11;s5s6s10;s8;s9;s10;s11;s7;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855168 0.000000 4.832959 2.877942 0.000000 5.542732 4.851221 2.752873 0.000000 2.793043 5.131685 6.425845 5.969211 0.000000 4.396861 6.016875 6.271023 4.850865 2.324417 0.000000 3.758438 4.251256 3.668363 2.332293 3.674847 2.760269 0.000000 1.452718 2.418916 3.779204 4.250329 2.826021 3.696778 2.563331 0.000000 2.414891 1.459302 2.421585 3.697042 4.339147 4.880897 2.877020 1.534982 0.000000 2.455953 3.812178 4.252811 3.691344 2.427152 2.476815 1.472588 1.571008 2.542860 0.000000 3.773800 2.444276 1.455338 2.434135 5.035891 4.895762 2.474805 2.513675 1.536686 2.942310 0.000000 4.293921 3.832958 2.453781 1.269264 4.833090 4.057464 1.376317 2.982453 2.577247 2.533361 1.536455 0.000000 3.155187 4.983511 5.634321 4.735821 1.401306 1.246193 2.433080 2.587077 3.905274 1.532963 4.236884 3.702911 0.000000 2.130126 2.612721 4.101556 4.569206 2.871812 3.715749 2.992126 1.110630 2.163177 2.214616 2.767967 3.345335 2.741359 0.000000 2.624298 2.129179 2.641069 3.857015 4.725896 5.267619 3.137413 2.176361 1.111665 2.800591 2.173078 2.872305 4.281124 3.086128 0.000000 2.456958 4.175200 4.640838 4.158581 2.757741 3.052954 2.132228 2.139223 2.886771 1.114031 3.537274 3.107392 2.130976 3.056186 2.713044 0.000000 4.102351 2.621719 2.108288 2.935959 5.093077 4.937829 2.927581 2.764676 2.157790 3.352202 1.113770 2.145824 4.361399 2.552319 3.079877 4.177350 0.000000 4.579424 5.277088 4.492144 2.555543 3.965517 2.457573 1.026146 3.482745 3.898210 2.141841 3.403485 2.059240 2.587901 3.845912 4.076813 2.625228 3.787285 0.000000 0.992968 3.693325 5.675627 6.115304 2.087484 4.073619 4.101826 1.996653 3.276627 2.674885 4.496269 4.857951 2.851587 2.348228 3.566027 2.736031 4.688217 4.791716 0.000000 3.767714 0.993267 2.432633 4.846859 6.055731 6.761699 4.712698 3.272221 1.989498 4.514634 2.541684 4.023527 5.790119 3.492135 2.413139 4.833219 2.791218 5.724696 4.650043 0.000000 5.580844 3.850548 0.997946 2.185465 6.896700 6.411018 3.726178 4.436627 3.219296 4.610746 1.989639 2.375790 5.943298 4.755017 3.347601 4.998383 2.577135 4.375434 6.380896 3.427999 0.000000 3.736124 6.061680 7.330788 6.690276 0.995858 2.420439 4.401719 3.785423 5.304290 3.300826 5.914106 5.618048 1.979347 3.689989 5.716218 3.628197 5.886478 4.523582 2.934197 6.995047 7.760217 0.000000 C6H9NO6 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 0 182.06729999999993 AuxInfo=1/0/N:10,8,9,11,12,13,7,1,2,3,4,5,6/CRV:5.3,6.3,11.1,13.1/rA:22OOOO1OO1NCCCCC3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s4s7s11;s5s6s10;s8;s9;s10;s11;s7;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1272981 0.6302139 0.4222349 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= 4656 NPrTT= 24171 LenC2= 4343 LenP2D= 15285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.97D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -738.951291444305 -738.687354855777 0.263936588528 -739.166493876369 -0.479139020592 -739.200120907752 -0.033627031382 -739.267865089967 -0.067744182216 -739.277181789346 -0.009316699379 -739.277657321852 -0.000475532506 -739.277696352042 -0.000039030190 -739.277713211810 -0.000016859768 -739.277820977743 -0.000107765933 -739.277820753403 0.000000224340 -739.277821092627 -0.000000339223 -739.277821119965 -0.000000027338 -739.277821135919 -0.000000015955 -739.277821136481 -0.000000000561 -739.277821136487 -0.000000000006 -739.277821136510 -0.000000000023 -739.277821137 17 7.361363726665e+02 -3.468576708411e+03 1.126662639511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532965. IVT= 87214 IEndB= 87214 NGot= 2818572288 MDV= 2757693224 LenX= 2757693224 LenY= 2757670879 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452381. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.10D-15 1.45D-09 XBig12= 1.33D+02 5.61D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.10D-15 1.45D-09 XBig12= 8.81D+01 3.46D+00. 66 vectors produced by pass 2 Test12= 7.10D-15 1.45D-09 XBig12= 1.81D-01 6.53D-02. 66 vectors produced by pass 3 Test12= 7.10D-15 1.45D-09 XBig12= 1.61D-04 1.12D-03. 50 vectors produced by pass 4 Test12= 7.10D-15 1.45D-09 XBig12= 2.46D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 7.10D-15 1.45D-09 XBig12= 2.90D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 7.10D-15 1.45D-09 XBig12= 8.08D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.306 -4.272 97.281 1.560 0.299 57.704 176.571 -15.521 186.393 4.266 4.610 96.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT686.200S Tue Sep 5 18:11:38 2017 -18.86003 -18.81416 -18.77477 -18.77291 -18.76462 -18.76448 -14.05991 -10.08361 -10.02839 -10.00026 -9.99062 -9.97641 -9.97297 -1.06455 -0.98708 -0.98281 -0.95733 -0.94528 -0.92705 -0.88513 -0.74312 -0.72525 -0.64377 -0.60388 -0.58845 -0.53999 -0.50798 -0.50098 -0.49419 -0.47382 -0.46823 -0.45148 -0.43784 -0.42911 -0.40432 -0.39570 -0.38442 -0.37534 -0.36842 -0.35144 -0.32361 -0.30741 -0.30234 -0.29240 -0.28077 -0.24984 -0.24898 -0.24256 -0.22897 -0.22216 -0.09626 -0.05526 -0.00703 0.01710 0.04241 0.06469 0.06851 0.08793 0.09133 0.10418 0.11341 0.12197 0.12551 0.13515 0.14385 0.15884 0.17369 0.18700 0.20063 0.21079 0.23116 0.23389 0.25855 0.26662 0.28493 0.30760 0.32435 0.33601 0.33858 0.34040 0.35905 0.36996 0.38648 0.39047 0.41972 0.42369 0.44889 0.45443 0.47209 0.48794 0.51508 0.52280 0.53788 0.57925 0.60117 0.60798 0.62200 0.63592 0.66545 0.68441 0.70539 0.73411 0.73941 0.76256 0.77334 0.78133 0.80904 0.81754 0.81897 0.84301 0.85513 0.86226 0.88462 0.89695 0.93223 0.94172 0.95148 0.98864 1.01643 1.04624 1.07021 1.09702 1.11082 1.18596 1.19325 1.23476 1.30732 1.34074 1.43786 1.55791 1.62550 1.66383 1.69961 1.71407 1.77077 22.32198 22.39153 22.49134 22.56210 22.59779 22.60527 31.46413 41.40663 41.47617 41.48343 41.51886 41.52884 41.55197 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 O O O O O O N C C C C C C H H H H H H H H H -0.418220 -0.428132 -0.468545 -0.268367 -0.441696 -0.207721 -0.377919 -0.111367 -0.089777 -0.170561 -0.178167 0.093738 0.181770 0.241166 0.235430 0.288067 0.246922 0.354697 0.370996 0.367433 0.376689 0.403564 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 O O O O N C C C C C C -0.047224 -0.060699 -0.091856 -0.268367 -0.038132 -0.207721 -0.023222 0.129800 0.145653 0.117506 0.068755 0.093738 0.181770 0.00000 -1.71170354e+00 4.80975994e-02 -5.99306451e-02 1.12305849e+02 -4.27151015e+00 9.72809763e+01 1.56027210e+00 2.98826123e-01 5.77036764e+01 -6.0277 0.0001 0.0007 0.0007 6.6299 7.4565 49.6029 53.6535 91.9114 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 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 49.5866 53.6249 91.9059 108.2174 176.5508 238.4317 259.2471 278.8412 290.7253 319.3030 361.1000 386.4070 397.6087 422.8625 438.8208 444.7073 454.6995 470.8307 561.9484 586.8963 605.7380 639.9450 668.7159 693.5178 735.2376 870.4562 883.4103 969.2738 995.1323 1007.1603 1033.5605 1065.5994 1076.7443 1083.0051 1141.2570 1182.2455 1217.6173 1233.0549 1253.4206 1279.8122 1286.2115 1295.1005 1300.4067 1327.4423 1353.8951 1367.1281 1390.1787 1417.8098 1433.8406 1630.1631 1668.9284 2935.1990 2935.6680 2971.2378 2990.0855 3456.5313 3498.0716 3509.3417 3534.0817 3540.7206 8.2239 9.7766 7.2098 8.7093 6.4948 4.8049 4.7212 5.6099 5.2117 5.4569 5.5671 4.3470 3.5269 1.2260 2.3461 1.6765 1.5740 2.5580 3.1205 2.7733 1.5673 4.7344 2.9319 1.6150 4.5961 6.3893 5.1643 4.9751 5.0496 5.4259 2.5780 3.9826 2.8156 2.6778 1.9989 1.5160 1.2235 1.3334 1.3556 1.1465 1.2619 1.5945 1.2372 1.3567 1.4113 1.7071 2.8281 1.5679 1.9772 6.3274 9.3577 1.0803 1.0804 1.0835 1.0861 1.0648 1.0761 1.0645 1.0651 1.0655 0.0119 0.0166 0.0359 0.0601 0.1193 0.1609 0.1870 0.2570 0.2595 0.3278 0.4277 0.3824 0.3285 0.1292 0.2662 0.1953 0.1917 0.3341 0.5806 0.5628 0.3388 1.1423 0.7725 0.4577 1.4639 2.8523 2.3746 2.7539 2.9463 3.2428 1.6226 2.6644 1.9233 1.8505 1.5340 1.2485 1.0687 1.1945 1.2548 1.1064 1.2300 1.5757 1.2327 1.4086 1.5242 1.8798 3.2202 1.8570 2.3950 9.9068 15.3565 5.4835 5.4860 5.6356 5.7211 7.4953 7.7582 7.7243 7.8375 7.8704 0.6809 2.4938 4.4317 1.8340 6.8505 10.3549 4.7090 16.6573 4.4059 17.1339 7.2425 22.6808 76.0141 47.9027 131.6564 24.9701 127.3455 74.2194 40.0574 22.3166 113.7991 16.3417 65.1507 141.4254 15.6408 24.8720 29.8728 67.5550 50.2362 88.1677 55.3348 139.5304 79.2124 199.4330 7.9791 20.5575 26.9012 39.5516 28.5765 32.3341 8.3584 43.9633 39.7136 56.8684 9.0175 25.5476 27.8754 8.9344 9.0348 367.5611 223.0812 14.8522 18.4464 6.5799 72.0022 41.0659 47.0512 50.6591 28.2516 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