Gaussian 09 GINC-KIMIK2133 CBGUSER 000091333 EM64L-G09RevD.01 19-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 122.0584 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,1,2,3/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27465.inp" -scrdir="/scratch/" chk=000091333.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 000091333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 7 19 8 20 9 5 6 9 7 10 11 8 12 13 14 15 16 17 18 1.4215 0.9723 1.4216 0.9723 1.226 1.4532 1.4529 1.3853 1.5203 1.0964 1.0948 1.5204 1.0961 1.0949 1.0943 1.0945 1.0942 1.0941 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 6 4 4 4 7 7 10 4 4 4 8 8 12 1 1 1 5 5 14 2 2 2 6 6 16 3 3 4 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 19 20 6 9 9 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 4 18 18 107.0458 107.6034 117.4298 121.2849 121.2852 110.6775 108.025 109.6686 109.146 111.1218 108.1114 110.6771 108.1058 109.5957 109.3767 111.0075 107.9915 108.7495 108.6354 108.5139 110.3546 111.4881 109.036 108.743 108.7151 108.0858 111.0429 111.6469 108.521 127.485 120.5484 111.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 14 15 6 16 17 7 10 11 7 10 11 8 12 13 8 12 13 3 18 3 18 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 -179.6125 -59.4724 58.9467 -61.1205 59.8966 177.5068 -90.0015 150.5617 32.9502 89.9993 -29.4376 -147.0491 -90.0004 150.2313 32.7574 89.9989 -29.7694 -147.2434 -179.9999 0.2468 0.0008 -179.7524 -60.7377 -179.8065 58.8665 58.0218 -61.047 177.6261 177.1579 58.0891 -63.2378 -60.7394 179.6841 58.4282 58.2632 -61.3132 177.4308 177.3276 57.7511 -63.5048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2828 LenP2D= 10229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.50D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00357 0.00467 0.00863 0.00928 0.01056 0.01783 0.03284 0.04340 0.04808 0.05522 0.05654 0.05772 0.06081 0.06191 0.06451 0.07952 0.09473 0.09888 0.11001 0.11904 0.12965 0.13153 0.13377 0.15290 0.15895 0.16629 0.21147 0.21883 0.21970 0.22302 0.24071 0.25027 0.26184 0.30227 0.31493 0.33313 0.33914 0.34085 0.34145 0.34203 0.34305 0.34352 0.34474 0.35011 0.36347 0.37099 0.42730 0.46009 0.48491 0.52616 0.54333 0.82147 0.84736 RFO step: Lambda=-3.48688595D-07. 1 2 3 0.00171762 0.00000636 0.00000000 0.00000571 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.77414 1.86839 2.74259 1.90457 2.40523 2.79184 2.81935 2.60072 2.90379 2.08815 2.08886 2.93548 2.09453 2.08904 2.09933 2.09790 2.08814 2.10358 2.09207 1.92966 1.85562 2.07120 2.08591 2.11416 1.98078 1.90556 1.90321 1.88102 1.91315 1.87732 2.01164 1.91894 1.85511 1.87415 1.91435 1.88662 1.84607 1.93647 1.95036 1.90396 1.92803 1.89834 1.97667 1.83926 1.96251 1.89081 1.90185 1.88874 2.18055 2.12136 1.98126 2.90845 -1.31234 0.80957 0.90375 2.96763 -1.26177 -1.41926 2.76536 0.71874 1.55899 -0.53958 -2.58620 -2.28912 1.87335 -0.16455 1.01856 -1.10215 -3.14006 -3.08930 0.05784 -0.11518 3.03197 -1.20994 2.98929 0.90347 0.90247 -1.18149 3.01588 2.94075 0.85680 -1.22902 -1.53839 2.71108 0.65986 0.60636 -1.42736 2.80461 2.65249 0.61878 -1.43244 -0.00001 -0.00004 0.00028 0.00005 -0.00002 -0.00007 0.00002 -0.00001 0.00004 0.00005 0.00002 0.00013 0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00003 0.00004 0.00004 0.00008 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00008 0.00001 -0.00005 -0.00007 -0.00001 0.00003 -0.00006 0.00004 0.00003 0.00005 0.00000 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00008 -0.00009 0.00073 0.00002 -0.00004 -0.00032 -0.00008 0.00015 0.00036 0.00016 0.00013 0.00053 0.00008 0.00004 0.00003 0.00020 -0.00009 -0.00022 0.00011 0.00031 0.00030 -0.00034 -0.00027 0.00045 0.00049 0.00021 0.00037 0.00004 -0.00064 -0.00052 -0.00025 0.00021 -0.00002 -0.00018 -0.00001 0.00028 -0.00016 0.00028 0.00007 -0.00045 0.00021 0.00002 0.00012 0.00030 -0.00051 -0.00073 0.00040 0.00040 -0.00008 0.00007 0.00001 0.00585 0.00537 0.00565 -0.00121 -0.00184 -0.00144 0.00220 0.00168 0.00198 0.00118 0.00066 0.00097 -0.00117 -0.00092 -0.00135 -0.00005 0.00019 -0.00024 0.00103 0.00120 -0.00010 0.00008 0.00127 0.00126 0.00138 0.00187 0.00186 0.00198 0.00092 0.00091 0.00103 0.00070 0.00073 0.00044 0.00068 0.00071 0.00041 0.00090 0.00093 0.00064 -0.00008 0.00001 0.00008 0.00003 -0.00002 -0.00011 0.00004 -0.00007 -0.00016 -0.00002 0.00003 -0.00002 -0.00006 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00008 -0.00016 0.00005 0.00017 -0.00024 -0.00019 -0.00011 0.00010 -0.00001 0.00011 0.00011 0.00001 -0.00005 -0.00001 0.00014 -0.00012 0.00002 -0.00009 0.00020 0.00012 -0.00021 -0.00004 0.00001 0.00008 -0.00005 -0.00016 0.00015 -0.00012 0.00013 -0.00012 0.00010 0.00002 0.00228 0.00208 0.00232 -0.00076 -0.00057 -0.00053 0.00017 0.00038 0.00025 -0.00001 0.00020 0.00007 0.00087 0.00072 0.00072 0.00101 0.00086 0.00086 -0.00041 -0.00056 -0.00057 -0.00072 0.00034 0.00027 0.00041 0.00008 0.00000 0.00015 0.00027 0.00019 0.00034 -0.00009 -0.00016 -0.00034 -0.00004 -0.00012 -0.00029 0.00000 -0.00007 -0.00025 -0.00016 -0.00007 0.00082 0.00005 -0.00006 -0.00043 -0.00004 0.00007 0.00020 0.00014 0.00016 0.00050 0.00003 0.00002 0.00003 0.00022 -0.00008 -0.00021 0.00012 0.00023 0.00014 -0.00029 -0.00010 0.00021 0.00030 0.00010 0.00047 0.00003 -0.00053 -0.00041 -0.00024 0.00016 -0.00002 -0.00004 -0.00013 0.00030 -0.00025 0.00048 0.00020 -0.00066 0.00017 0.00004 0.00020 0.00025 -0.00067 -0.00058 0.00028 0.00053 -0.00019 0.00017 0.00003 0.00813 0.00745 0.00796 -0.00197 -0.00241 -0.00197 0.00237 0.00207 0.00224 0.00117 0.00086 0.00103 -0.00030 -0.00020 -0.00063 0.00095 0.00105 0.00062 0.00062 0.00064 -0.00067 -0.00064 0.00161 0.00153 0.00179 0.00194 0.00186 0.00213 0.00119 0.00111 0.00137 0.00062 0.00057 0.00010 0.00064 0.00059 0.00012 0.00091 0.00086 0.00039 2.77397 1.86832 2.74341 1.90462 2.40517 2.79142 2.81931 2.60079 2.90399 2.08830 2.08901 2.93598 2.09456 2.08906 2.09936 2.09812 2.08806 2.10336 2.09219 1.92989 1.85576 2.07091 2.08581 2.11437 1.98107 1.90566 1.90368 1.88105 1.91262 1.87691 2.01140 1.91911 1.85509 1.87411 1.91422 1.88693 1.84582 1.93695 1.95055 1.90330 1.92821 1.89838 1.97686 1.83951 1.96184 1.89023 1.90213 1.88927 2.18036 2.12153 1.98129 2.91658 -1.30489 0.81753 0.90178 2.96522 -1.26374 -1.41689 2.76742 0.72097 1.56016 -0.53871 -2.58517 -2.28942 1.87315 -0.16518 1.01952 -1.10110 -3.13944 -3.08869 0.05848 -0.11584 3.03132 -1.20833 2.99081 0.90526 0.90442 -1.17962 3.01801 2.94194 0.85790 -1.22765 -1.53777 2.71165 0.65996 0.60699 -1.42677 2.80473 2.65340 0.61964 -1.43205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000043 0.006988 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.976517e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 7 19 8 20 9 5 6 9 7 10 11 8 12 13 14 15 16 17 18 1.468 0.9887 1.4513 1.0079 1.2728 1.4774 1.4919 1.3762 1.5366 1.105 1.1054 1.5534 1.1084 1.1055 1.1109 1.1102 1.105 1.1132 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-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 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 7 8 5 5 6 4 4 4 7 7 10 4 4 4 8 8 12 1 1 1 5 5 14 2 2 2 6 6 16 3 3 4 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 19 20 6 9 9 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 4 18 18 110.5616 106.3193 118.671 119.5139 121.1323 113.4902 109.1808 109.0458 107.7746 109.6154 107.5626 115.2587 109.9472 106.2899 107.3809 109.6841 108.0956 105.7721 110.9517 111.7472 109.0887 110.4682 108.7671 113.2546 105.3817 112.4434 108.3357 108.9681 108.2169 124.9365 121.5449 113.5178 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 19 19 19 20 20 20 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 10 10 10 11 11 11 4 4 4 12 12 12 13 13 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 14 15 6 16 17 7 10 11 7 10 11 8 12 13 8 12 13 3 18 3 18 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 166.642 -75.1917 46.3849 51.7812 170.0326 -72.2939 -81.3178 158.4434 41.1806 89.3234 -30.9154 -148.1783 -131.1569 107.3351 -9.4281 58.3593 -63.1487 -179.9119 -177.004 3.3141 -6.5991 173.719 -69.3244 171.2735 51.7651 51.7078 -67.6942 172.7974 168.4928 49.0908 -70.4176 -88.1433 155.3335 37.8074 34.7416 -81.7817 160.6922 151.9766 35.4533 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,1,2,3/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.667513 0.000000 4.052689 2.990332 0.000000 2.841309 2.841188 2.342925 0.000000 2.391917 3.907619 3.637883 1.453173 0.000000 3.907528 2.391972 2.898392 1.452947 2.483552 0.000000 1.421486 5.190663 4.380267 2.446077 1.520313 3.279990 0.000000 5.190614 1.421624 3.545110 2.445929 3.279988 1.520364 4.434033 0.000000 3.069393 3.069138 1.226038 1.385277 2.474153 2.473958 3.281057 3.280899 0.000000 2.620823 4.243045 3.787770 2.073621 1.096430 3.339506 2.146375 3.913808 2.578343 0.000000 3.350518 3.882224 4.382880 2.093156 1.094818 2.588361 2.170153 3.008742 3.312022 1.774008 0.000000 4.240902 2.626144 2.563466 2.074243 3.338934 1.096144 3.911207 2.149157 2.580840 4.136007 3.628376 0.000000 3.881913 3.349882 3.860780 2.092137 2.586102 1.094933 3.007569 2.168857 3.311906 3.626865 2.479379 1.772524 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13229 0.85955 0.94280 0.90284 1.11646 1.07181 1.27760 0.31682 0.34285 0.46849 1.13228 0.85955 0.94488 0.88978 1.26382 1.06365 1.14136 0.45217 0.26634 0.38173 1.13245 0.85926 0.97018 0.84137 1.09504 1.19255 1.11694 0.32013 0.35240 0.37234 1.15917 0.83115 0.82670 0.62342 1.04810 0.97291 1.07915 0.20946 0.03622 0.24264 1.17426 0.81423 0.73721 0.60920 0.84445 0.91363 0.90925 0.05849 0.19919 0.14804 1.17426 0.81423 0.73782 0.60888 0.87212 0.91931 0.87798 0.09263 0.23770 0.12746 1.17435 0.81428 0.74910 0.57330 0.91030 0.75660 0.95186 0.13516 0.04648 0.18781 1.17435 0.81427 0.74720 0.57016 0.87147 0.81905 0.92622 0.11973 0.06573 0.19741 1.17451 0.81432 0.79822 0.33613 0.85205 0.84518 0.83280 0.11320 0.10003 0.16729 0.51448 0.24022 0.51748 0.26503 0.51349 0.22327 0.51889 0.27740 0.52209 0.27596 0.52264 0.28351 0.52191 0.27933 0.52072 0.27065 0.51804 0.30474 0.49824 0.14609 0.49435 0.15394 -3.5629 -5.2617 -1.6913 6.5757 -48.0908 -59.1548 -52.3160 -0.0313 -3.3743 1.4781 5.0964 -5.9676 0.8712 -0.0313 -3.3743 1.4781 -43.8196 -11.8304 1.1741 -4.2692 -1.7489 -31.7777 -4.5961 3.6381 5.5747 1.9098 -962.5877 -491.4927 -148.9389 29.1009 11.6051 -22.8750 1.9542 3.9430 -2.6969 -262.0550 -206.5623 -96.5599 -7.5974 3.9986 -1.1421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,1,2,3/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.973489 0.000000 4.192541 2.700016 0.000000 2.975431 3.334101 2.349531 0.000000 2.396363 4.749598 3.666951 1.477380 0.000000 4.035375 2.509890 2.889013 1.491934 2.554122 0.000000 1.468010 5.637574 4.449835 2.520635 1.536621 3.318790 0.000000 5.435959 1.451318 3.044864 2.572297 3.775049 1.553389 4.797242 0.000000 3.155115 3.360975 1.272794 1.376241 2.465760 2.498608 3.322885 3.137003 0.000000 2.535176 5.345552 3.853416 2.115753 1.105004 3.446483 2.149169 4.458955 2.592544 0.000000 3.359136 4.976649 4.420184 2.114312 1.105375 2.696067 2.173356 3.760117 3.314112 1.783261 0.000000 4.044406 2.572573 2.979581 2.140714 3.197058 1.108379 3.524061 2.161057 2.833582 4.125901 3.517772 0.000000 4.240716 3.399350 3.947173 2.091217 2.529178 1.105474 3.177995 2.189049 3.366249 3.544352 2.264904 1.792131 0.000000 2.134362 6.621213 5.485024 3.456028 2.170682 4.218319 1.110916 5.657795 4.301474 2.525098 2.431479 4.510746 3.864020 0.000000 2.143638 5.384865 4.616642 2.737154 2.187859 3.028658 1.110162 4.578207 3.678139 3.078626 2.590596 2.982225 2.775322 1.805590 0.000000 6.203343 2.044040 4.114160 3.454350 4.470701 2.171173 5.392223 1.104996 4.193643 5.257252 4.241192 2.623764 2.360742 6.166671 5.017610 0.000000 5.656806 2.139861 3.207076 2.682566 3.726551 2.185467 5.008854 1.113165 3.165568 4.193236 3.612536 3.061834 2.668783 5.773963 5.013032 1.797002 0.000000 2.805178 4.441044 2.078460 2.082211 2.560999 3.455906 3.292805 4.179240 1.107078 2.252174 3.533735 3.805782 4.171831 4.137734 3.925869 5.227946 4.060730 0.000000 0.988709 6.562250 4.851615 3.782641 3.270091 4.649712 2.037678 6.105030 3.948977 3.501891 4.149610 4.458647 4.814185 2.517445 2.358177 6.809887 6.446857 3.655355 0.000000 5.435326 1.007853 1.764756 2.990423 4.464868 2.603197 5.325974 1.985979 2.644429 4.930767 4.897905 2.618840 3.655416 6.358826 5.199928 2.865629 2.460117 3.676628 6.036292 0.000000 2.9530709 0.8999643 0.7652285 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2811 LenP2D= 10129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.73D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.713249537203 -476.636892600363 0.076356936841 -476.871752072723 -0.234859472360 -476.882196745966 -0.010444673243 -476.928583150253 -0.046386404288 -476.932300297576 -0.003717147323 -476.932491125157 -0.000190827581 -476.932498120377 -0.000006995220 -476.932542238206 -0.000044117829 -476.932542112281 0.000000125925 -476.932542389283 -0.000000277002 -476.932542420199 -0.000000030916 -476.932542441397 -0.000000021197 -476.932542442105 -0.000000000708 -476.932542442127 -0.000000000023 -476.932542442130 -0.000000000003 -476.932542442 16 4.754344716120e+02 -2.099281413427e+03 6.562950784184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21050251. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40174624e+00 -2.07009477e+00 -6.65412782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001582080 0.028286450 0.006215423 0.014711939 0.004738035 0.027412518 0.036357759 0.026661070 -0.028841944 0.003861768 0.004595201 -0.001153012 -0.003050563 0.009476543 0.000657003 -0.001895705 -0.001131568 -0.005299003 -0.001002811 -0.017634549 0.002140094 0.000007761 -0.008230867 -0.007663106 -0.031716602 -0.022244110 0.023745992 -0.003644892 0.000079635 0.006196896 0.000128231 -0.006528573 0.001290419 0.002322746 0.004117293 -0.005558108 -0.004442860 -0.005986084 -0.004273732 -0.003667822 -0.012659490 0.006415611 0.006136778 -0.010828869 -0.007579028 0.001987088 -0.011717158 -0.009591899 -0.001043094 -0.001931396 0.005914147 -0.006705927 -0.001698324 0.005220279 -0.013227012 0.006863940 -0.007815536 0.003301139 0.015772822 -0.007433016 0.036357759 0.012227152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.952807106666 -476.952833738165 -0.000026631499 -476.952833562678 0.000000175486 -476.952834138266 -0.000000575588 -476.952834162998 -0.000000024731 -476.952834187174 -0.000000024176 -476.952834188575 -0.000000001401 -476.952834188595 -0.000000000020 -476.952834188590 0.000000000005 -476.952834189 9 4.747891582131e+02 -2.078790446583e+03 6.463208293822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21048500. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 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 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 -18.782318 -18.746874 -18.718226 -14.047478 -9.998372 -9.972129 -9.960354 -9.944103 -9.936594 -0.955861 -0.948429 -0.893035 -0.869241 -0.712453 -0.679661 -0.599890 -0.584872 -0.509152 -0.489738 -0.483342 -0.442521 -0.435953 -0.415408 -0.394184 -0.392738 -0.365232 -0.357358 -0.350168 -0.343229 -0.328458 -0.305165 -0.262312 -0.243135 -0.219446 -0.210488 -0.189704 -0.037100 0.018419 0.062160 0.069856 0.079667 0.089689 0.102054 0.107541 0.121844 0.126556 0.139195 0.153765 0.163061 0.171236 0.185708 0.193959 0.212594 0.234397 0.234851 0.254683 0.256951 0.288292 0.299260 0.306593 0.316496 0.348847 0.352116 0.365650 0.369453 0.375455 0.412628 0.422624 0.452723 0.463274 0.502053 0.594884 0.637240 0.654678 0.663175 0.670316 0.746383 0.755967 0.779153 0.821414 0.834257 0.848305 0.857562 0.876807 0.920036 0.946499 0.948760 0.984611 1.003236 1.044173 1.063838 1.070185 1.087061 1.112467 1.131362 1.156821 1.180383 1.239142 1.325239 1.391263 1.600749 1.653029 1.696597 22.380069 22.462704 22.490737 22.574235 22.606365 31.452695 41.444198 41.527846 41.542582 29.119230 29.117886 29.118407 22.046688 15.957758 15.960251 15.957829 15.958280 15.960165 2.417355 2.558351 2.519854 2.113033 1.609894 1.650959 1.714909 1.527132 1.431067 1.547823 1.212361 1.255356 1.708056 1.348268 1.386639 1.298052 1.368847 1.549090 1.951484 1.429356 1.548394 2.095792 2.082584 2.205099 2.060389 2.378083 2.229857 2.064850 1.483393 1.442514 1.475754 1.171444 1.573465 1.484445 1.472021 1.421959 1.645779 1.471129 1.282122 1.452595 1.189423 1.539220 1.651485 1.469849 1.828408 1.267913 1.079974 1.780507 1.715154 1.784754 1.933666 2.152660 2.012520 1.771851 1.654366 2.121497 2.552366 2.086771 2.064437 1.664398 2.098159 3.200312 2.546666 2.546592 2.465287 2.287937 2.403053 2.663017 2.462963 2.661613 2.552272 3.028275 2.817621 3.105329 2.880945 2.844626 2.933585 2.945738 2.863375 2.719275 2.630138 2.706960 2.738193 2.710384 2.709407 2.786997 2.703607 2.848934 2.866068 2.924145 3.514884 4.707024 5.001046 4.936293 57.400191 57.404701 57.407098 57.380834 57.382367 80.074115 105.853998 105.847704 105.849430 4.747891582131D+02 PT1208.300S 2017-06-19T05:16:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.431503 -0.395571 -0.252660 -0.028924 -0.407950 -0.462383 -0.299238 -0.305583 -0.033714 0.245302 0.217493 0.263240 0.203708 0.201955 0.193847 0.198763 0.208627 0.177213 0.355671 0.351710 0.00000 -9.97213 -9.96035 -9.94410 -9.93659 -0.95586 -0.94843 -0.89303 -0.86924 -0.71245 -0.67966 -0.59989 -0.58487 -0.50915 -0.48974 -0.48334 -0.44252 -0.43595 -0.41541 -0.39418 -0.39274 -0.36523 -0.35736 -0.35017 -0.34323 -0.32846 -0.30517 -0.26231 -0.24313 -0.21945 -0.21049 -0.18970 -0.03710 0.01842 0.06216 0.06986 0.07967 0.08969 0.10205 0.10754 0.12184 0.12656 0.13920 0.15376 0.16306 0.17124 0.18571 0.19396 0.21259 0.23440 0.23485 0.25468 0.25695 0.28829 0.29926 0.30659 0.31650 0.34885 0.35212 0.36565 0.36945 0.37545 0.41263 0.42262 0.45272 0.46327 0.50205 0.59488 0.63724 0.65468 0.66318 0.67032 0.74638 0.75597 0.77915 0.82141 0.83426 0.84830 0.85756 0.87681 0.92004 0.94650 0.94876 0.98461 1.00324 1.04417 1.06384 1.07018 1.08706 1.11247 1.13136 1.15682 1.18038 1.23914 1.32524 1.39126 1.60075 1.65303 1.69660 22.38007 22.46270 22.49074 22.57423 22.60637 31.45269 41.44420 41.52785 41.54258 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 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 -18.78232 -18.74687 -18.71823 -14.04748 -9.99837 -9.97213 -9.96035 -9.94410 -9.93659 -0.95586 -0.94843 -0.89303 -0.86924 -0.71245 -0.67966 -0.59989 -0.58487 -0.50915 -0.48974 -0.48334 -0.44252 -0.43595 -0.41541 -0.39418 -0.39274 -0.36523 -0.35736 -0.35017 -0.34323 -0.32846 -0.30517 -0.26231 -0.24313 -0.21945 -0.21049 -0.18970 -0.03710 0.01842 0.06216 0.06986 0.07967 0.08969 0.10205 0.10754 0.12184 0.12656 0.13920 0.15376 0.16306 0.17124 0.18571 0.19396 0.21259 0.23440 0.23485 0.25468 0.25695 0.28829 0.29926 0.30659 0.31650 0.34885 0.35212 0.36565 0.36945 0.37545 0.41263 0.42262 0.45272 0.46327 0.50205 0.59488 0.63724 0.65468 0.66318 0.67032 0.74638 0.75597 0.77915 0.82141 0.83426 0.84830 0.85756 0.87681 0.92004 0.94650 0.94876 0.98461 1.00324 1.04417 1.06384 1.07018 1.08706 1.11247 1.13136 1.15682 1.18038 1.23914 1.32524 1.39126 1.60075 1.65303 1.69660 22.38007 22.46270 22.49074 22.57423 22.60637 31.45269 41.44420 41.52785 41.54258 0.58058 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05129 -0.11511 0.00105 0.01854 0.02807 0.01334 0.02037 -0.01175 -0.00651 -0.01617 -0.00610 -0.00034 0.01056 -0.00883 0.00574 -0.00921 0.01731 -0.00249 -0.00787 -0.00522 -0.00214 -0.04402 -0.00007 0.00029 -0.00415 -0.00204 0.00030 -0.00941 0.05451 0.00443 0.01389 -0.00968 -0.00640 0.00826 -0.00811 0.00661 -0.01074 0.00083 -0.00172 0.00617 -0.00427 -0.00200 -0.00443 0.00194 -0.00001 -0.01102 0.00361 0.00839 0.00634 -0.00708 -0.01442 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0.35033 0.32244 -0.29840 0.02386 0.27167 -0.30191 0.07025 0.13261 0.12304 0.16470 -0.04717 -0.51602 -1.12808 -0.28767 -0.41269 -0.83666 -0.67523 -0.70685 0.68239 0.09141 0.14317 1.04162 1.80024 2.28344 -1.52972 -0.12347 0.22301 -0.04946 -0.01951 -0.55356 -0.00059 -0.02746 -0.04648 0.03051 0.03104 0.00756 -0.00413 0.05797 -0.10849 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13235 0.85952 0.94423 0.91481 1.23149 1.02623 1.17987 0.43549 0.31566 0.41347 1.13232 0.85952 0.94316 0.90103 1.19592 0.97577 1.27595 0.45731 0.20076 0.50614 1.13248 0.85928 0.96449 0.87556 1.06875 1.20343 1.11635 0.28381 0.40570 0.40516 1.15925 0.83110 0.83109 0.64694 1.00157 0.99050 1.07764 0.17631 0.06613 0.27534 1.17431 0.81424 0.73664 0.61718 0.80608 0.92061 0.91436 0.05824 0.21341 0.15346 1.17436 0.81424 0.73811 0.62462 0.86806 0.89724 0.86418 0.06482 0.19244 0.14813 1.17443 0.81431 0.74686 0.59930 0.90937 0.73012 0.93910 0.13909 0.04713 0.17491 1.17441 0.81428 0.74189 0.60164 0.82802 0.81945 0.93516 0.08921 0.11449 0.18390 1.17456 0.81430 0.79968 0.36521 0.86812 0.83472 0.80366 0.08874 0.10151 0.16219 0.51016 0.24345 0.51239 0.26728 0.50737 0.23287 0.51500 0.28975 0.51316 0.28215 0.51428 0.28055 0.51569 0.27616 0.51163 0.30331 0.51140 0.28391 0.48744 0.15487 0.45905 0.17178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.453113 -0.447880 -0.315007 -0.055866 -0.408530 -0.386198 -0.274629 -0.302451 -0.012690 0.246394 0.220328 0.259757 0.195257 0.204693 0.205165 0.208155 0.185057 0.204697 0.357686 0.369175 0.00000 -2.46974246e+00 -1.71112733e+00 5.32340163e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2775 -4.3493 0.0135 7.6369 -61.9410 -54.8123 -52.1660 -2.1788 7.3860 -0.4832 -5.6346 1.4941 4.1404 -2.1788 7.3860 -0.4832 -88.4248 1.9817 6.2751 -7.1219 -3.1731 -2.2343 -15.3172 7.5507 -1.7605 4.6565 -1394.3204 -401.6715 -171.4111 -26.2037 174.5712 -30.1398 -27.6356 62.6611 -23.6504 -259.2296 -243.5597 -90.0794 -25.9894 10.9436 -11.7398 0 -476.9528342 5.267E-9 6.399E-5 -4.1891606,1.1108431,3.0783175,-1.6198936,5.4913293,-0.3592131 C01 [X(C5H11N1O3)] -2.4697425 -1.7111273 0.0053234 @ 0.000046527 0.000000686 -0.000063427 0.000167420 0.000159118 -0.000014666 0.000003326 -0.000047552 -0.000011025 0.000003238 0.000001796 0.000064662 0.000122557 0.000076729 -0.000047247 -0.000156187 -0.000053230 -0.000106084 -0.000077397 0.000034615 -0.000028618 0.000025104 -0.000254080 0.000122776 -0.000012186 0.000021639 0.000017540 -0.000014412 -0.000008080 0.000051175 -0.000038579 -0.000024309 0.000019837 0.000014520 0.000016335 -0.000001748 -0.000010511 -0.000009580 0.000003717 0.000017209 -0.000008454 0.000010283 0.000024368 -0.000031722 -0.000049517 -0.000066421 -0.000004222 -0.000004152 0.000007063 0.000047567 -0.000023881 -0.000029844 0.000013749 0.000018149 -0.000015628 0.000005255 0.000065012 -0.000010168 0.000063742 -0.000022785 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,1,2,3/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000091333 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:5,6,7,8,9,4,1,2,3/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6073.inp" -scrdir="/scratch/" chk=000091333-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 000091333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 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 (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| 0.000308 0.000075 0.045464 0.016346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.690846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.7276020539 112 260 112 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,1,2,3/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.973489 0.000000 4.192541 2.700016 0.000000 2.975431 3.334101 2.349531 0.000000 2.396363 4.749598 3.666951 1.477380 0.000000 4.035376 2.509890 2.889014 1.491935 2.554122 0.000000 1.468010 5.637573 4.449835 2.520634 1.536621 3.318790 0.000000 5.435959 1.451318 3.044863 2.572297 3.775048 1.553389 4.797242 0.000000 3.155115 3.360975 1.272794 1.376241 2.465760 2.498609 3.322885 3.137003 0.000000 2.535176 5.345552 3.853416 2.115752 1.105004 3.446483 2.149169 4.458954 2.592544 0.000000 3.359136 4.976649 4.420184 2.114312 1.105374 2.696068 2.173356 3.760117 3.314112 1.783261 0.000000 4.044406 2.572572 2.979581 2.140714 3.197058 1.108379 3.524061 2.161057 2.833583 4.125900 3.517772 0.000000 4.240716 3.399349 3.947173 2.091217 2.529178 1.105474 3.177994 2.189050 3.366250 3.544352 2.264904 1.792130 0.000000 2.134362 6.621213 5.485024 3.456028 2.170682 4.218319 1.110917 5.657795 4.301474 2.525099 2.431479 4.510746 3.864020 0.000000 2.143639 5.384865 4.616643 2.737154 2.187859 3.028658 1.110162 4.578207 3.678140 3.078626 2.590596 2.982225 2.775322 1.805589 0.000000 6.203343 2.044040 4.114160 3.454350 4.470701 2.171173 5.392223 1.104997 4.193643 5.257252 4.241193 2.623764 2.360743 6.166671 5.017610 0.000000 5.656806 2.139862 3.207075 2.682567 3.726551 2.185468 5.008854 1.113165 3.165569 4.193236 3.612537 3.061835 2.668784 5.773964 5.013032 1.797002 0.000000 2.805179 4.441044 2.078460 2.082211 2.561000 3.455907 3.292805 4.179240 1.107077 2.252174 3.533735 3.805782 4.171831 4.137734 3.925870 5.227946 4.060730 0.000000 0.988710 6.562250 4.851616 3.782641 3.270091 4.649713 2.037677 6.105030 3.948977 3.501891 4.149610 4.458648 4.814184 2.517444 2.358177 6.809887 6.446857 3.655356 0.000000 5.435326 1.007853 1.764756 2.990423 4.464868 2.603198 5.325973 1.985979 2.644429 4.930767 4.897906 2.618839 3.655416 6.358826 5.199929 2.865629 2.460117 3.676628 6.036292 0.000000 C5H11NO3 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 0 122.0584 AuxInfo=1/0/N:5,6,7,8,9,4,1,2,3/E:(1,2)(3,4)(7,8)/CRV:5.3,9.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.9530703 0.8999642 0.7652285 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= 2926 NPrTT= 14757 LenC2= 2811 LenP2D= 10129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.73D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.750073714056 -476.644504739126 0.105568974930 -476.891091935288 -0.246587196162 -476.905725535553 -0.014633600265 -476.948107050678 -0.042381515126 -476.952582216146 -0.004475165467 -476.952782405344 -0.000200189198 -476.952796841314 -0.000014435971 -476.952797673390 -0.000000832076 -476.952844587822 -0.000046914432 -476.952844578746 0.000000009075 -476.952844704203 -0.000000125457 -476.952844752964 -0.000000048761 -476.952844758294 -0.000000005330 -476.952844758341 -0.000000000047 -476.952844758337 0.000000000005 -476.952844758 16 4.747890350271e+02 -2.078790091184e+03 6.463206093450e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21048688. IVT= 57978 IEndB= 57978 NGot= 4160749568 MDV= 4140666635 LenX= 4140666635 LenY= 4140653650 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21045235. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 9.26D+01 5.09D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 3.15D+01 1.25D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 6.86D-02 2.68D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 2.89D-05 6.09D-04. 31 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 1.19D-09 5.16D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 5.14D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.008 3.875 74.631 -3.032 -0.773 55.850 123.126 19.263 137.573 -12.165 -4.901 88.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT336.800S 2017-06-19T05:17:50.000+02:00 -18.78233 -18.74687 -18.71823 -14.04750 -9.99838 -9.97213 -9.96035 -9.94411 -9.93660 -0.95586 -0.94843 -0.89304 -0.86925 -0.71245 -0.67966 -0.59989 -0.58487 -0.50915 -0.48974 -0.48334 -0.44252 -0.43596 -0.41541 -0.39419 -0.39274 -0.36523 -0.35736 -0.35017 -0.34323 -0.32846 -0.30517 -0.26231 -0.24314 -0.21945 -0.21049 -0.18971 -0.03710 0.01841 0.06216 0.06985 0.07966 0.08968 0.10206 0.10754 0.12184 0.12654 0.13919 0.15375 0.16305 0.17122 0.18571 0.19396 0.21258 0.23440 0.23481 0.25471 0.25695 0.28827 0.29924 0.30657 0.31647 0.34884 0.35211 0.36565 0.36944 0.37545 0.41259 0.42260 0.45269 0.46326 0.50204 0.59489 0.63723 0.65466 0.66318 0.67029 0.74638 0.75595 0.77916 0.82142 0.83427 0.84832 0.85756 0.87680 0.92003 0.94650 0.94876 0.98461 1.00324 1.04417 1.06384 1.07018 1.08706 1.11246 1.13136 1.15681 1.18038 1.23912 1.32522 1.39125 1.60074 1.65300 1.69659 22.38006 22.46271 22.49073 22.57424 22.60636 31.45267 41.44419 41.52785 41.54258 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 O O O N C C C C C H H H H H H H H H H H -0.453101 -0.447881 -0.314988 -0.055866 -0.408549 -0.386120 -0.274564 -0.302541 -0.012761 0.246399 0.220298 0.259762 0.195256 0.204677 0.205129 0.208178 0.185089 0.204711 0.357697 0.369177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.095404 -0.078704 -0.314988 -0.055866 0.058147 0.068898 0.135242 0.090727 0.191950 0.00000 -2.49856201e+00 -1.66398983e+00 1.25847353e-01 8.30079011e+01 3.87524676e+00 7.46307054e+01 -3.03231511e+00 -7.72759846e-01 5.58504885e+01 -10.0468 -0.0012 -0.0008 -0.0002 8.4827 15.8482 38.4760 57.5699 97.1181 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 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 37.9833 57.3516 97.1114 158.6602 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