Gaussian 09 GINC-KIMIK2122 CBGUSER 000130937 EM64L-G09RevD.01 16-Jul-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 162.07919999999996 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,1,2,3,4/CRV:6.3,7.3,10.1,12.1/rA:23OO1OO1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s5s9;s1s2s7;s3s4s10;s6;s7;s8;s8;s9;s9;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7828.inp" -scrdir="/scratch/" chk=000130937.chk nprocshared=8 mem=21GB #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 000130937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 22 11 12 23 12 10 20 21 7 8 9 13 8 11 14 15 16 10 17 18 12 19 1.3556 0.981 1.222 1.3581 0.981 1.223 1.4635 1.0195 1.0199 1.4925 1.4924 1.5008 1.0832 1.5006 1.4718 1.0869 1.0837 1.0836 1.532 1.0979 1.0986 1.515 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 11 12 10 10 20 7 7 8 8 9 6 6 8 8 11 6 6 7 7 15 6 6 6 10 10 17 5 5 5 9 9 12 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 22 23 20 21 21 9 13 9 13 13 11 14 11 14 14 15 16 15 16 16 10 17 18 17 18 18 9 12 19 12 19 19 2 7 7 4 10 10 111.9298 111.8879 109.404 109.9357 105.7486 118.6289 120.5446 118.6082 115.9252 113.0454 118.5345 117.321 119.0665 115.621 115.2842 118.688 117.812 117.6163 118.9127 113.7929 112.8492 108.1226 110.1786 108.8415 110.1926 106.4199 109.7647 106.7438 108.5813 111.1136 111.4351 109.0585 124.2673 110.6767 125.0559 123.4499 110.6148 125.9228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 20 20 20 21 21 21 9 9 13 13 9 9 13 13 7 7 7 8 8 8 13 13 13 11 11 14 14 6 6 8 8 14 14 6 6 6 17 17 17 18 18 18 5 5 9 9 19 19 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 2 7 4 10 9 12 19 9 12 19 11 14 11 14 15 16 15 16 10 17 18 10 17 18 10 17 18 15 16 15 16 1 2 1 2 1 2 5 12 19 5 12 19 5 12 19 3 4 3 4 3 4 0.0327 179.9274 0.231 179.0087 60.2646 -179.2168 -61.773 -55.4482 65.0704 -177.4858 142.6416 -3.2626 -4.4945 -150.3986 1.4786 -142.4812 141.0242 -2.9356 -108.9124 130.6466 14.7239 -178.7923 60.7666 -55.156 40.5651 -79.8759 164.2014 -143.1913 0.815 0.7581 144.7643 -146.3052 33.5885 144.3378 -35.7686 0.272 -179.8344 177.8934 60.0597 -61.7865 -62.0778 -179.9116 58.2422 54.2648 -63.5689 174.5849 148.3505 -32.9089 -91.9987 86.7419 31.2219 -150.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4219 LenP2D= 14792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.97D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00312 0.00547 0.00706 0.01188 0.02033 0.02238 0.02275 0.02399 0.02545 0.02951 0.03281 0.03536 0.04045 0.04073 0.04162 0.04511 0.04749 0.05241 0.05729 0.06760 0.08869 0.10197 0.10554 0.11205 0.12883 0.14754 0.15814 0.16095 0.16137 0.16614 0.16624 0.17357 0.18412 0.18976 0.23967 0.24814 0.25334 0.26176 0.26530 0.27661 0.28823 0.31053 0.31470 0.32197 0.33873 0.33966 0.34222 0.35174 0.35513 0.35564 0.35584 0.36265 0.38739 0.40754 0.44359 0.44399 0.49464 0.51364 0.51676 0.52692 0.91415 0.94186 RFO step: Lambda=-3.01579409D-07. 1 2 3 0.00146551 0.00000230 0.00000000 0.00000227 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.67538 1.88211 2.36756 2.62621 1.88569 2.36733 2.77198 1.93165 1.93608 2.95394 2.87180 2.87854 2.07301 2.91496 2.79448 2.06510 2.06764 2.06625 2.98042 2.09524 2.09404 2.88250 2.08663 1.88837 1.92564 2.00970 1.98544 1.99310 2.07507 1.97964 2.12868 2.01552 2.01526 2.03822 2.04286 2.06750 2.07018 2.01493 2.06971 2.05726 2.03096 2.02756 2.01687 2.00478 1.90478 1.92965 1.86776 1.88248 1.86882 1.99037 1.88681 1.91914 1.87603 1.89753 1.89126 2.11529 1.94763 2.22001 2.14988 1.95561 2.17551 0.05225 -3.11191 -0.18434 2.88925 1.01294 3.09818 -1.12340 -1.33511 0.75013 2.81173 2.42929 -0.06565 -0.02714 -2.52208 0.01957 -2.55583 2.62329 0.04789 -1.43866 2.74761 0.69645 -2.67503 1.51123 -0.53993 1.00436 -1.09256 3.13946 -2.52400 -0.05841 0.06735 2.53295 -2.25462 0.86273 2.85892 -0.30690 0.25060 -2.91523 3.12254 1.03122 -1.01250 -1.04339 -3.13471 1.10475 0.96218 -1.12914 3.11033 2.46074 -0.75004 -1.66643 1.40598 0.38139 -2.82939 -0.00002 0.00000 -0.00014 -0.00013 -0.00010 -0.00003 -0.00009 -0.00002 -0.00002 -0.00006 -0.00001 0.00003 -0.00001 -0.00001 0.00008 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00006 0.00007 -0.00001 0.00003 -0.00002 -0.00006 0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00011 0.00005 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00004 0.00005 0.00000 -0.00006 -0.00008 -0.00006 -0.00006 -0.00008 -0.00009 -0.00008 -0.00001 0.00018 -0.00002 -0.00003 -0.00001 -0.00001 -0.00012 0.00001 0.00000 0.00005 0.00000 -0.00003 0.00007 0.00025 0.00019 0.00013 -0.00022 -0.00003 -0.00003 0.00015 0.00001 -0.00027 0.00021 -0.00020 0.00010 0.00012 -0.00001 0.00007 -0.00009 -0.00004 0.00005 -0.00044 0.00028 0.00002 0.00010 0.00006 0.00002 0.00009 -0.00001 0.00023 -0.00007 -0.00014 -0.00011 0.00013 -0.00013 0.00000 -0.00004 0.00002 0.00003 -0.00032 -0.00039 0.00109 0.00143 -0.00044 -0.00049 -0.00049 -0.00111 -0.00115 -0.00116 0.00004 -0.00009 0.00035 0.00022 -0.00008 -0.00030 0.00020 -0.00002 -0.00056 -0.00059 -0.00079 -0.00058 -0.00062 -0.00081 -0.00090 -0.00093 -0.00113 -0.00026 -0.00034 -0.00019 -0.00027 -0.00160 -0.00168 -0.00137 -0.00146 -0.00144 -0.00152 0.00010 0.00011 0.00035 0.00024 0.00025 0.00049 0.00034 0.00035 0.00059 -0.00001 0.00034 0.00005 0.00040 -0.00021 0.00014 0.00010 0.00000 -0.00021 -0.00035 -0.00020 -0.00003 -0.00031 -0.00006 -0.00004 -0.00001 -0.00003 0.00020 -0.00003 -0.00022 0.00025 -0.00005 0.00002 0.00000 0.00024 0.00000 -0.00001 0.00018 0.00008 0.00025 0.00014 0.00027 0.00006 0.00013 -0.00023 0.00056 -0.00010 0.00023 -0.00024 -0.00048 0.00007 -0.00001 0.00013 0.00014 -0.00023 0.00014 0.00022 0.00015 -0.00016 0.00011 -0.00001 0.00012 -0.00031 0.00014 -0.00008 -0.00016 -0.00013 0.00036 0.00018 -0.00013 -0.00013 0.00006 -0.00004 -0.00003 0.00026 -0.00029 0.00001 0.00029 0.00002 -0.00066 -0.00106 -0.00276 -0.00273 -0.00275 -0.00332 -0.00329 -0.00331 -0.00017 0.00019 -0.00024 0.00013 -0.00066 -0.00014 -0.00092 -0.00040 -0.00060 -0.00027 -0.00024 -0.00036 -0.00003 0.00000 -0.00023 0.00010 0.00013 -0.00092 -0.00069 -0.00038 -0.00015 0.00107 0.00077 0.00121 0.00092 0.00069 0.00039 0.00006 0.00020 0.00032 -0.00011 0.00004 0.00015 -0.00028 -0.00014 -0.00002 0.00205 0.00166 0.00188 0.00149 0.00176 0.00137 0.00008 -0.00004 -0.00025 -0.00030 -0.00020 -0.00009 -0.00038 -0.00012 -0.00010 -0.00010 -0.00012 0.00011 -0.00004 -0.00004 0.00022 -0.00008 0.00002 0.00000 0.00012 0.00001 0.00000 0.00023 0.00009 0.00022 0.00021 0.00052 0.00025 0.00026 -0.00044 0.00053 -0.00012 0.00038 -0.00022 -0.00075 0.00028 -0.00020 0.00023 0.00025 -0.00024 0.00020 0.00013 0.00011 -0.00011 -0.00033 0.00027 0.00014 -0.00021 0.00020 -0.00006 -0.00008 -0.00014 0.00059 0.00011 -0.00027 -0.00024 0.00019 -0.00017 -0.00003 0.00022 -0.00027 0.00004 -0.00002 -0.00038 0.00043 0.00038 -0.00321 -0.00321 -0.00325 -0.00444 -0.00445 -0.00448 -0.00014 0.00010 0.00011 0.00035 -0.00074 -0.00044 -0.00072 -0.00042 -0.00115 -0.00086 -0.00103 -0.00094 -0.00065 -0.00081 -0.00113 -0.00084 -0.00100 -0.00117 -0.00103 -0.00057 -0.00042 -0.00053 -0.00091 -0.00016 -0.00054 -0.00075 -0.00112 0.00016 0.00031 0.00067 0.00014 0.00028 0.00064 0.00006 0.00021 0.00057 0.00204 0.00200 0.00193 0.00188 0.00155 0.00150 2.67546 1.88207 2.36731 2.62591 1.88549 2.36724 2.77160 1.93153 1.93598 2.95385 2.87168 2.87865 2.07297 2.91492 2.79470 2.06502 2.06766 2.06625 2.98054 2.09525 2.09404 2.88273 2.08671 1.88859 1.92585 2.01022 1.98569 1.99335 2.07463 1.98017 2.12856 2.01590 2.01504 2.03747 2.04314 2.06729 2.07041 2.01518 2.06947 2.05746 2.03109 2.02767 2.01676 2.00445 1.90505 1.92978 1.86755 1.88268 1.86876 1.99029 1.88667 1.91973 1.87614 1.89727 1.89102 2.11548 1.94746 2.21998 2.15010 1.95534 2.17555 0.05222 -3.11229 -0.18391 2.88963 1.00974 3.09497 -1.12665 -1.33955 0.74568 2.80725 2.42915 -0.06555 -0.02703 -2.52173 0.01883 -2.55627 2.62257 0.04747 -1.43981 2.74675 0.69542 -2.67597 1.51059 -0.54074 1.00323 -1.09340 3.13846 -2.52517 -0.05944 0.06679 2.53252 -2.25516 0.86182 2.85876 -0.30744 0.24986 -2.91635 3.12270 1.03153 -1.01184 -1.04326 -3.13443 1.10539 0.96224 -1.12893 3.11089 2.46278 -0.74805 -1.66449 1.40786 0.38294 -2.82789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000035 0.007584 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.113627e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 22 11 12 23 12 10 20 21 7 8 9 13 8 11 14 15 16 10 17 18 12 19 1.4158 0.996 1.2529 1.3897 0.9979 1.2527 1.4669 1.0222 1.0245 1.5632 1.5197 1.5233 1.097 1.5425 1.4788 1.0928 1.0942 1.0934 1.5772 1.1088 1.1081 1.5254 1.1042 -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 = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 11 12 10 10 20 7 7 8 8 9 6 6 8 8 11 6 6 7 7 15 6 6 6 10 10 17 5 5 5 9 9 12 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 22 23 20 21 21 9 13 9 13 13 11 14 11 14 14 15 16 15 16 16 10 17 18 17 18 18 9 12 19 12 19 19 2 7 7 4 10 10 108.1954 110.3311 115.1472 113.7576 114.196 118.8927 113.4253 121.9643 115.4806 115.4658 116.7813 117.0473 118.4587 118.6126 115.4471 118.5855 117.8723 116.3653 116.1705 115.5579 114.8653 109.136 110.5606 107.0146 107.8584 107.0757 114.0397 108.1063 109.9588 107.4886 108.7206 108.361 121.1972 111.5908 127.1974 123.179 112.0484 124.6476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 22 22 23 23 20 20 20 21 21 21 9 9 13 13 9 9 13 13 7 7 7 8 8 8 13 13 13 11 11 14 14 6 6 8 8 14 14 6 6 6 17 17 17 18 18 18 5 5 9 9 19 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 12 12 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 2 7 4 10 9 12 19 9 12 19 11 14 11 14 15 16 15 16 10 17 18 10 17 18 10 17 18 15 16 15 16 1 2 1 2 1 2 5 12 19 5 12 19 5 12 19 3 4 3 4 3 2.9937 -178.2994 -10.5619 165.5418 58.0374 177.5128 -64.3663 -76.4963 42.9792 161.1 139.1879 -3.7616 -1.5551 -144.5046 1.1215 -146.4385 150.3037 2.7437 -82.4289 157.4264 39.9034 -153.2681 86.5872 -30.9358 57.5455 -62.5992 179.8778 -144.6146 -3.3465 3.8591 145.1272 -129.1803 49.431 163.8043 -17.5843 14.3585 -167.0301 178.9083 59.0845 -58.0121 -59.7821 -179.6059 63.2975 55.1291 -64.6947 178.2087 140.9899 -42.9742 -95.4792 80.5567 21.852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13230 0.85942 0.95332 0.86714 1.18665 1.08371 1.20645 0.40931 0.28765 0.41616 1.13247 0.85923 0.97394 0.83262 1.11492 1.21967 1.07055 0.36437 0.43110 0.23001 1.13230 0.85941 0.95238 0.87164 1.19678 1.07957 1.19879 0.42586 0.27455 0.40917 1.13249 0.85919 0.97590 0.83633 1.09058 1.22104 1.08541 0.37315 0.36660 0.27351 1.15940 0.83094 0.84589 0.79359 1.03395 1.04955 0.98017 0.33689 0.29415 0.17840 1.17416 0.81420 0.73840 0.48828 0.85424 0.90382 0.92703 -0.03543 0.09646 0.16099 1.17412 0.81419 0.74168 0.51329 0.91203 0.86750 0.93416 0.10888 0.05705 0.16377 1.17415 0.81432 0.73335 0.60142 0.93034 0.84432 0.94139 0.19307 0.10776 0.21939 1.17428 0.81408 0.73043 0.62190 0.87207 0.89974 0.91093 0.09248 0.17936 0.15449 1.17429 0.81408 0.73599 0.56893 0.82401 0.86438 0.93853 0.04967 0.08242 0.21627 1.17456 0.81397 0.81135 0.17369 0.81722 0.82342 0.83867 0.15286 0.13156 0.09246 1.17459 0.81388 0.81263 0.19740 0.74522 0.91207 0.80207 0.14209 0.12103 0.09056 0.51707 0.18537 0.51472 0.20966 0.51729 0.24187 0.51388 0.21202 0.51591 0.26405 0.51601 0.27281 0.51671 0.20823 0.51121 0.23141 0.50611 0.22684 0.47915 0.14274 0.47802 0.14243 -0.9950 1.7679 -0.6291 2.1240 -79.5595 -58.6434 -75.0137 11.7825 5.3538 -4.4223 -8.4873 12.4288 -3.9415 11.7825 5.3538 -4.4223 -52.8678 -31.4291 -0.8546 -14.5177 4.4237 -15.5159 11.1955 6.6727 10.7143 -10.6684 -1977.4457 -621.4751 -274.9362 135.0149 32.1239 37.8152 -24.4038 -0.8208 2.5720 -339.0748 -381.8147 -168.0073 0.4071 19.2567 -2.4541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,1,2,3,4/CRV:6.3,7.3,10.1,12.1/rA:23OO1OO1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s5s9;s1s2s7;s3s4s10;s6;s7;s8;s8;s9;s9;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326273 0.000000 3.013397 4.054782 0.000000 4.074469 5.506387 2.325126 0.000000 6.058060 6.598274 3.557899 2.856228 0.000000 3.648767 3.127086 3.188375 3.804212 3.915669 0.000000 2.394139 2.448790 3.126912 3.602088 4.766143 1.563160 0.000000 3.805248 3.013827 4.375887 4.701673 5.170781 1.519691 1.542531 0.000000 4.628446 4.579551 3.263056 3.188832 2.554226 1.523256 2.657955 2.660963 0.000000 4.760097 5.145449 2.418592 2.463499 1.466869 2.613074 3.472502 3.993880 1.577170 0.000000 1.415752 1.252858 3.218201 4.363646 5.768945 2.591016 1.478775 2.596178 3.870465 4.367562 0.000000 3.773709 4.809469 1.389730 1.252738 2.422635 3.020256 3.157347 4.206867 2.502020 1.525355 3.819778 0.000000 3.811965 2.841049 3.228782 4.427945 4.304160 1.096992 2.238367 2.224237 2.227255 2.927977 2.684151 3.423298 0.000000 2.507431 3.348156 3.110484 2.916921 4.560937 2.278430 1.092805 2.277745 2.820196 3.460904 2.183970 2.853154 3.128376 0.000000 4.540124 4.026376 5.041600 4.877537 5.286672 2.257829 2.252911 1.094150 2.868909 4.335728 3.492753 4.602813 3.143671 2.552685 0.000000 4.104614 2.698502 5.044750 5.680003 6.097188 2.249147 2.250045 1.093412 3.568762 4.855734 2.748790 5.093365 2.503345 3.149747 1.850672 0.000000 5.617784 5.240059 4.178015 4.167879 2.781166 2.157995 3.549350 3.137098 1.108756 2.177199 4.719334 3.448933 2.585591 3.839418 3.243589 3.882238 0.000000 4.838305 5.081184 3.763417 2.984470 2.759419 2.175740 2.808478 2.797445 1.108119 2.187992 4.209891 2.749491 3.129934 2.603239 2.615593 3.844550 1.782920 0.000000 4.952862 5.051924 2.446844 3.301559 2.115825 2.843938 3.871776 4.352894 2.196496 1.104196 4.491508 2.146409 2.725314 4.109141 4.888730 5.033196 2.512136 3.093581 0.000000 6.846927 7.124276 4.409570 3.842876 1.022187 4.259285 5.335810 5.476828 2.826727 2.114453 6.398540 3.358678 4.581661 5.241656 5.529576 6.347757 2.636481 3.088119 2.508473 0.000000 6.170661 6.973705 3.876021 2.502647 1.024529 4.323434 4.924562 5.400132 2.946903 2.100539 6.013472 2.555740 4.901698 4.496144 5.363163 6.412212 3.323793 2.759116 2.981598 1.718426 0.000000 0.995969 2.379609 3.626213 4.945047 6.890931 4.413883 3.247116 4.536335 5.490523 5.564134 1.968986 4.586896 4.390403 3.482977 5.343230 4.644924 6.433326 5.783310 5.619344 7.673608 7.058701 0.000000 2.459859 4.025964 0.997863 2.431472 4.339443 3.736747 3.240430 4.678947 3.972450 3.281462 3.093760 1.972492 3.864976 3.059322 5.323788 5.320019 4.974307 4.295529 3.434965 5.253622 4.482498 3.025107 0.000000 1.4645616 0.6501290 0.5181754 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4235 LenP2D= 14831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.10D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.864697023745 -627.969781914555 -0.105084890810 -628.054254442329 -0.084472527775 -627.436855726734 0.617398715595 -628.139536357501 -0.702680630766 -628.188797356794 -0.049260999293 -628.196278363459 -0.007481006665 -628.196464294364 -0.000185930905 -628.196471027568 -0.000006733205 -628.196473791683 -0.000002764115 -628.196418476541 0.000055315142 -628.196418678305 -0.000000201764 -628.196418676650 0.000000001655 -628.196418716010 -0.000000039360 -628.196418717596 -0.000000001587 -628.196418717827 -0.000000000230 -628.196418717865 -0.000000000038 -628.196418717867 -0.000000000003 -628.196418718 18 6.263372708582e+02 -2.947614366194e+03 9.552712187324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91471739e-01 6.95565013e-01 -2.47498264e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001703924 -0.019619449 -0.026659612 -0.021657625 -0.002142179 0.045530875 -0.013213488 -0.002375746 0.025547605 0.010342006 -0.018934437 -0.034372527 0.014256728 0.005465193 0.000271567 0.018946803 0.016408412 0.012403665 -0.011777222 -0.024093497 -0.018654449 -0.011209061 0.026911330 0.004586506 -0.008540922 0.002691658 0.004622689 0.010647966 -0.000022170 -0.008755633 0.020415769 0.019982154 -0.019460696 -0.000787518 0.022796098 0.014104548 -0.006023548 -0.008766175 0.006267888 0.001714762 -0.004507283 -0.002838104 0.001240470 0.003972342 -0.006540139 -0.006196534 -0.000841417 0.003709811 0.006044655 0.005601671 0.002502090 0.002691688 -0.002048942 -0.005897201 -0.003104766 0.000333398 0.004382742 0.006909541 0.008314717 0.007214006 0.002201201 -0.009887674 -0.010010421 -0.008128656 -0.007509037 0.005224787 -0.003068326 -0.011728966 -0.003179998 0.045530875 0.013410326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.216612740586 -628.216733029174 -0.000120288588 -628.216722904938 0.000010124237 -628.216734866195 -0.000011961257 -628.216754314516 -0.000019448321 -628.216754311351 0.000000003164 -628.216754653281 -0.000000341930 -628.216754675487 -0.000000022206 -628.216754726386 -0.000000050899 -628.216754727380 -0.000000000994 -628.216754727438 -0.000000000058 -628.216754727447 -0.000000000009 -628.216754727434 0.000000000013 -628.216754727 13 6.253932819338e+02 -2.950346688125e+03 9.572511910798e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 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 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 -18.818188 -18.813465 -18.771216 -18.770540 -13.981838 -10.044209 -10.040582 -9.955791 -9.936016 -9.935166 -9.921601 -9.919332 -1.021807 -1.019041 -0.941774 -0.940167 -0.822138 -0.809129 -0.697232 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85937 0.95230 0.89681 1.19501 1.01233 1.23326 0.44398 0.25194 0.47119 1.13254 0.85916 0.97754 0.84808 1.05869 1.27666 1.04077 0.31180 0.44974 0.28683 1.13236 0.85936 0.95327 0.89282 1.14571 1.11557 1.18759 0.37731 0.33149 0.41674 1.13254 0.85915 0.97620 0.85363 1.10887 1.21437 1.05227 0.39666 0.41187 0.23557 1.15923 0.83124 0.82533 0.77218 0.96826 1.10029 1.02791 0.27012 0.37778 0.25676 1.17430 0.81420 0.73914 0.52052 0.85590 0.86376 0.90520 -0.00252 0.10994 0.14194 1.17418 0.81420 0.73521 0.54075 0.90638 0.84952 0.92130 0.11751 0.02314 0.17582 1.17424 0.81431 0.73382 0.63622 0.91956 0.83010 0.92709 0.19139 0.11767 0.20431 1.17434 0.81413 0.72862 0.64573 0.85407 0.87784 0.91932 0.08643 0.16478 0.18849 1.17436 0.81414 0.73540 0.56772 0.80506 0.85221 0.93903 0.01326 0.05639 0.20235 1.17470 0.81394 0.81279 0.22407 0.81710 0.80539 0.79950 0.13693 0.09669 0.12895 1.17469 0.81384 0.81381 0.23658 0.74565 0.84412 0.82642 0.15263 0.12708 0.08158 0.51276 0.21645 0.51029 0.20095 0.51192 0.24650 0.50841 0.21726 0.51083 0.26891 0.51024 0.27570 0.51389 0.23352 0.50149 0.22801 0.49396 0.21142 0.47270 0.14752 0.46612 0.13911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C H H H H H H H H H H H -0.448581 -0.241792 -0.412213 -0.241116 -0.589107 -0.122384 -0.258018 -0.548719 -0.453740 -0.159916 0.189941 0.183607 0.270798 0.288761 0.241582 0.274329 0.220253 0.214059 0.252597 0.270505 0.294610 0.379772 0.394771 0.00000 -5.66989506e-03 7.13558966e-01 -1.06965885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0144 1.8137 -0.2719 1.8340 -77.2895 -60.7917 -75.6673 12.3044 4.3834 -3.4016 -6.0400 10.4578 -4.4178 12.3044 4.3834 -3.4016 8.9669 -37.1938 10.2000 -14.9695 3.8710 -15.0866 4.4785 6.1754 9.5631 2.7917 -1831.3037 -670.6681 -260.0884 110.2483 59.1243 23.6337 -22.2274 63.9229 -11.9780 -328.9012 -362.4967 -175.3814 -11.9970 16.3161 -0.5882 0 -628.2167547 4.356E-9 6.419E-5 -4.4905954,7.7750914,-3.284496,9.1479949,3.2589319,-2.5289984 C01 [X(C7H11N1O4)] -0.0056699 0.713559 -0.1069659 @ -0.000012807 0.000042705 0.000005387 0.000100256 -0.000010515 -0.000100792 0.000011637 0.000042462 -0.000122998 0.000023256 0.000010217 0.000032116 -0.000091414 0.000043590 0.000001906 -0.000174929 -0.000083301 0.000065862 0.000135926 0.000102127 -0.000151240 -0.000001398 -0.000081034 0.000013537 0.000010171 0.000027869 -0.000037573 0.000123125 0.000040557 0.000038498 -0.000134018 -0.000049203 0.000187877 -0.000110982 -0.000137654 -0.000021774 0.000058132 0.000032913 0.000006059 -0.000011627 0.000002166 0.000015491 0.000013811 0.000026683 0.000008053 -0.000007007 0.000020119 -0.000021115 0.000028006 -0.000006021 0.000003566 0.000004123 0.000010560 -0.000001909 -0.000027275 -0.000028935 0.000024263 -0.000006652 -0.000012662 -0.000035591 0.000006256 -0.000033939 0.000028711 0.000014405 -0.000018930 -0.000005623 0.000049005 0.000060225 0.000067287 162.07919999999996 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,1,2,3,4/CRV:6.3,7.3,10.1,12.1/rA:23OO1OO1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s5s9;s1s2s7;s3s4s10;s6;s7;s8;s8;s9;s9;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000130937 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,1,2,3,4/CRV:6.3,7.3,10.1,12.1/rA:23OO1OO1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s5s9;s1s2s7;s3s4s10;s6;s7;s8;s8;s9;s9;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4999.inp" -scrdir="/scratch/" chk=000130937-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 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| 0.000253 0.000082 0.027962 0.009355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.588489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.4854422930 142 332 142 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,1,2,3,4/CRV:6.3,7.3,10.1,12.1/rA:23OO1OO1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s5s9;s1s2s7;s3s4s10;s6;s7;s8;s8;s9;s9;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326273 0.000000 3.013397 4.054782 0.000000 4.074468 5.506387 2.325126 0.000000 6.058059 6.598274 3.557899 2.856228 0.000000 3.648767 3.127087 3.188375 3.804211 3.915668 0.000000 2.394140 2.448790 3.126913 3.602088 4.766142 1.563160 0.000000 3.805249 3.013828 4.375887 4.701673 5.170780 1.519691 1.542531 0.000000 4.628446 4.579552 3.263056 3.188831 2.554226 1.523256 2.657955 2.660962 0.000000 4.760097 5.145449 2.418592 2.463500 1.466869 2.613073 3.472502 3.993880 1.577169 0.000000 1.415752 1.252858 3.218202 4.363646 5.768945 2.591016 1.478776 2.596179 3.870466 4.367562 0.000000 3.773709 4.809470 1.389730 1.252738 2.422634 3.020256 3.157348 4.206868 2.502020 1.525356 3.819778 0.000000 3.811965 2.841049 3.228782 4.427945 4.304160 1.096992 2.238367 2.224237 2.227256 2.927977 2.684151 3.423299 0.000000 2.507431 3.348156 3.110485 2.916921 4.560937 2.278429 1.092804 2.277745 2.820196 3.460904 2.183970 2.853154 3.128376 0.000000 4.540124 4.026377 5.041600 4.877537 5.286671 2.257830 2.252911 1.094150 2.868909 4.335728 3.492754 4.602813 3.143671 2.552684 0.000000 4.104614 2.698502 5.044751 5.680003 6.097188 2.249147 2.250044 1.093413 3.568762 4.855733 2.748790 5.093365 2.503345 3.149746 1.850673 0.000000 5.617785 5.240060 4.178015 4.167879 2.781165 2.157995 3.549350 3.137097 1.108756 2.177199 4.719334 3.448934 2.585592 3.839418 3.243589 3.882239 0.000000 4.838305 5.081185 3.763418 2.984471 2.759419 2.175740 2.808478 2.797445 1.108119 2.187992 4.209892 2.749492 3.129935 2.603239 2.615593 3.844551 1.782920 0.000000 4.952862 5.051924 2.446844 3.301559 2.115824 2.843938 3.871777 4.352894 2.196497 1.104196 4.491509 2.146410 2.725314 4.109141 4.888730 5.033196 2.512135 3.093582 0.000000 6.846927 7.124276 4.409570 3.842876 1.022187 4.259284 5.335809 5.476828 2.826727 2.114453 6.398540 3.358678 4.581661 5.241656 5.529576 6.347757 2.636481 3.088119 2.508472 0.000000 6.170661 6.973705 3.876021 2.502647 1.024529 4.323433 4.924561 5.400131 2.946902 2.100540 6.013472 2.555740 4.901698 4.496144 5.363162 6.412212 3.323793 2.759115 2.981598 1.718426 0.000000 0.995969 2.379609 3.626213 4.945047 6.890931 4.413883 3.247117 4.536336 5.490524 5.564134 1.968986 4.586896 4.390403 3.482977 5.343230 4.644923 6.433326 5.783311 5.619345 7.673608 7.058701 0.000000 2.459859 4.025965 0.997863 2.431472 4.339442 3.736746 3.240430 4.678946 3.972449 3.281462 3.093760 1.972492 3.864976 3.059322 5.323788 5.320019 4.974306 4.295529 3.434965 5.253621 4.482497 3.025107 0.000000 C7H11NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,1,2,3,4/CRV:6.3,7.3,10.1,12.1/rA:23OO1OO1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s5s9;s1s2s7;s3s4s10;s6;s7;s8;s8;s9;s9;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4645614 0.6501290 0.5181754 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= 4465 NPrTT= 22863 LenC2= 4235 LenP2D= 14831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.10D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.900038801931 -627.993175570537 -0.093136768606 -628.047829236134 -0.054653665597 -627.522543144148 0.525286091986 -628.177929436020 -0.655386291872 -628.202281711815 -0.024352275795 -628.216529066496 -0.014247354680 -628.216774663851 -0.000245597355 -628.216779285849 -0.000004621998 -628.216789758404 -0.000010472555 -628.216748279709 0.000041478695 -628.216748672644 -0.000000392934 -628.216748594150 0.000000078494 -628.216748825637 -0.000000231487 -628.216748854743 -0.000000029106 -628.216748855191 -0.000000000448 -628.216748855308 -0.000000000117 -628.216748855323 -0.000000000015 -628.216748855332 -0.000000000009 -628.216748855 19 6.253932839770e+02 -2.950346369200e+03 9.572508940744e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.13D-15 1.39D-09 XBig12= 1.11D+02 4.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.13D-15 1.39D-09 XBig12= 3.78D+01 1.34D+00. 69 vectors produced by pass 2 Test12= 6.13D-15 1.39D-09 XBig12= 1.10D-01 4.10D-02. 69 vectors produced by pass 3 Test12= 6.13D-15 1.39D-09 XBig12= 6.12D-05 6.76D-04. 46 vectors produced by pass 4 Test12= 6.13D-15 1.39D-09 XBig12= 4.65D-09 9.74D-06. 3 vectors produced by pass 5 Test12= 6.13D-15 1.39D-09 XBig12= 4.66D-13 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.456 -8.122 95.062 -6.259 -2.915 75.689 160.753 -9.443 158.211 -27.555 -17.890 155.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.700S 2017-07-16T23:24:54.000+02:00 -18.81819 -18.81348 -18.77123 -18.77053 -13.98184 -10.04421 -10.04059 -9.95579 -9.93602 -9.93517 -9.92161 -9.91933 -1.02181 -1.01904 -0.94178 -0.94017 -0.82214 -0.80913 -0.69723 -0.64480 -0.62152 -0.55048 -0.53509 -0.52129 -0.49279 -0.47658 -0.44109 -0.43072 -0.42302 -0.41548 -0.39970 -0.39795 -0.38480 -0.37768 -0.36058 -0.35006 -0.34214 -0.32942 -0.32359 -0.28944 -0.28241 -0.28050 -0.26360 -0.24143 -0.23842 -0.18555 -0.05976 -0.05682 0.02201 0.05702 0.06010 0.07508 0.08613 0.08944 0.10167 0.10731 0.12413 0.12715 0.13979 0.15733 0.16867 0.17174 0.17573 0.18532 0.19046 0.20484 0.21212 0.23479 0.25557 0.25697 0.27119 0.29156 0.30787 0.31562 0.32843 0.33788 0.34914 0.37214 0.37920 0.38271 0.39464 0.40536 0.42297 0.43118 0.44852 0.46091 0.46931 0.47982 0.49241 0.49780 0.50096 0.51349 0.57685 0.59019 0.59593 0.61843 0.64117 0.69010 0.69891 0.73559 0.75509 0.77465 0.80255 0.81228 0.82512 0.82970 0.85053 0.85520 0.88008 0.91792 0.94419 0.97517 0.97697 0.99579 1.00615 1.02646 1.06476 1.11736 1.12107 1.14342 1.17232 1.21085 1.24689 1.32723 1.34874 1.50996 1.55980 1.66943 1.71700 1.73921 22.33824 22.39953 22.50970 22.57433 22.61837 22.63176 22.65707 31.48396 41.44450 41.47433 41.53838 41.54356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C H H H H H H H H H H H -0.448576 -0.241766 -0.412235 -0.241088 -0.589108 -0.122315 -0.258008 -0.548723 -0.453930 -0.159617 0.189849 0.183530 0.270772 0.288755 0.241611 0.274314 0.220256 0.214099 0.252525 0.270495 0.294600 0.379778 0.394783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.068798 -0.241766 -0.017452 -0.241088 -0.024014 0.148456 0.030747 -0.032798 -0.019575 0.092908 0.189849 0.183530 0.00000 -6.50657487e-02 7.05690470e-01 1.35863548e-01 1.05455667e+02 -8.12185133e+00 9.50617744e+01 -6.25850190e+00 -2.91549083e+00 7.56886115e+01 -14.4818 -8.9539 -0.0007 -0.0007 -0.0005 8.6921 48.3421 59.2766 75.9118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.2154 59.2467 75.8913 88.9594 130.7480 169.5024 200.9532 231.8535 251.6653 271.8885 304.8391 385.5869 397.0846 431.0187 480.0872 543.2217 573.0888 580.8501 604.2291 625.6726 687.5234 716.9058 764.7652 790.9955 801.0640 870.8912 930.1883 933.1127 982.6717 996.5867 1047.9759 1072.8229 1076.1688 1088.4902 1097.0908 1107.4467 1114.7927 1179.4114 1203.5906 1214.6807 1245.8206 1276.1412 1278.8209 1318.1071 1344.1826 1404.8548 1413.0090 1451.8785 1452.5928 1610.0768 1664.1480 1666.0252 2975.1811 3028.6047 3047.5611 3101.7913 3118.4226 3160.2038 3211.8408 3472.6627 3483.1900 3513.5924 3610.7982 7.3181 5.5419 10.6479 6.0167 3.6117 4.2570 3.7551 1.4320 3.6982 2.8861 2.3405 2.8789 3.6859 3.9622 2.8030 1.4428 2.0321 2.4847 1.4794 2.1025 3.4524 3.9295 3.1550 2.5279 2.9891 2.0576 1.7642 3.1699 2.1387 3.9148 1.9282 2.2097 1.4220 1.1816 1.7720 1.3224 1.5462 1.9525 1.4991 1.5606 1.5506 1.4434 1.3645 1.2210 1.7100 1.9002 1.7477 1.1550 1.4031 1.3275 7.3924 3.7032 1.0595 1.0939 1.0948 1.0560 1.0902 1.0914 1.1158 1.0447 1.0638 1.0639 1.0990 0.0100 0.0115 0.0361 0.0281 0.0364 0.0721 0.0893 0.0454 0.1380 0.1257 0.1281 0.2522 0.3424 0.4337 0.3806 0.2508 0.3932 0.4939 0.3182 0.4849 0.9615 1.1899 1.0872 0.9319 1.1301 0.9195 0.8994 1.6262 1.2168 2.2908 1.2477 1.4984 0.9703 0.8248 1.2566 0.9555 1.1322 1.6002 1.2795 1.3566 1.4179 1.3850 1.3147 1.2499 1.8204 2.2096 2.0559 1.4345 1.7443 2.0275 12.0621 6.0561 5.5257 5.9117 5.9908 5.9863 6.2462 6.4219 6.7820 7.4228 7.6046 7.7384 8.4420 1.4569 2.3938 1.1487 5.3899 1.8340 2.3462 1.1979 54.3063 5.4030 17.6374 5.0842 12.5461 10.9670 13.6205 50.7794 81.6835 262.8044 53.9557 63.4912 189.6605 40.4029 14.4721 27.7765 7.5859 8.7744 16.2248 15.5338 21.6240 43.6150 44.7360 79.0994 253.1807 57.7918 48.1715 102.1715 3.3103 8.9205 12.8662 3.4340 0.9406 0.4053 0.3109 2.5821 8.2546 31.5534 15.6977 59.2804 11.1203 27.9565 156.7293 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