Gaussian 09 GINC-KIMIK2025 CBGUSER 000255865 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:7,6,4,9,10,5,8,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCC3CC2HHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2;s8;s3s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17977.inp" -scrdir="/scratch/" chk=000255865.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000255865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 8 5 8 17 10 5 6 11 12 13 14 7 15 16 18 19 20 9 10 21 22 1.2173 1.4861 1.3888 1.0158 1.1556 1.5344 1.5341 1.1087 1.1091 1.1131 1.1186 1.5267 1.108 1.1075 1.0966 1.0963 1.096 1.5327 1.4443 1.1188 1.1236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 5 6 6 11 2 2 2 4 4 13 4 4 4 7 7 15 6 6 6 18 18 19 1 1 2 8 8 8 10 10 21 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 17 17 6 11 12 11 12 12 4 13 14 13 14 14 7 15 16 15 16 16 18 19 20 19 20 20 2 9 9 10 21 22 21 22 22 120.4149 116.0154 121.683 112.9217 110.1064 108.739 110.0248 109.6592 105.0848 112.152 107.9619 108.8514 111.0395 109.8543 106.8053 111.5168 109.9635 110.1578 109.6583 109.418 105.9733 111.6813 111.1767 111.7942 107.2378 107.3543 107.3488 122.8028 120.8902 116.1448 114.6554 108.7956 107.4264 110.844 110.0866 104.4888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 3 3 10 10 9 9 4 4 -1 -2 180.3701 estimate D2E/DX2|estimate D2E/DX2 179.9607 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 8 8 8 17 17 17 5 5 17 17 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 15 15 15 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 13 14 4 13 14 1 9 1 9 2 13 14 2 13 14 2 13 14 7 15 16 7 15 16 7 15 16 18 19 20 18 19 20 18 19 20 10 21 22 10 21 22 106.3481 -131.0048 -15.4199 -58.2782 64.3689 179.9537 8.6565 -175.9413 172.3977 -12.2001 73.8103 -47.0765 -164.9969 -49.6056 -170.4924 71.5872 -164.2407 74.8725 -43.0479 177.5357 55.6694 -60.7688 -59.0032 179.1305 62.6922 56.1058 -65.7605 177.8012 60.0245 179.7612 -60.2848 -177.9329 -58.1962 61.7578 -62.0985 57.6382 177.5923 -140.3065 94.9578 -17.613 44.1967 -80.539 166.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3372 LenP2D= 11809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00126 0.00308 0.00329 0.00414 0.01010 0.01835 0.03354 0.03538 0.03559 0.04054 0.04736 0.04823 0.05285 0.05503 0.05575 0.06182 0.07323 0.08151 0.08287 0.08488 0.08805 0.09619 0.12176 0.12485 0.12735 0.15344 0.15995 0.16003 0.16069 0.16233 0.16543 0.21469 0.21737 0.22056 0.22498 0.23355 0.25051 0.27124 0.28985 0.29491 0.30148 0.31203 0.31640 0.31792 0.32270 0.32710 0.32749 0.32823 0.32840 0.33804 0.34046 0.34092 0.34259 0.36030 0.38876 0.45002 0.46474 0.88583 1.24844 RFO step: Lambda=-2.59395081D-08. 1 2 3 0.00159296 0.00000160 0.00000000 0.00000112 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.39063 2.79071 2.59716 1.93300 2.25720 2.92219 2.92179 2.09280 2.09576 2.09259 2.08530 2.91762 2.09724 2.09586 2.09014 2.08827 2.09047 2.94405 2.77329 2.08900 2.08855 2.13113 2.07081 2.08063 1.99118 1.90147 1.88100 1.91892 1.90495 1.86161 1.97646 1.89115 1.86050 1.92013 1.92197 1.89091 1.96338 1.90709 1.91512 1.91106 1.90383 1.86052 1.93671 1.94458 1.93686 1.88192 1.87881 1.88232 2.17302 2.07651 2.03361 2.02420 1.86655 1.86645 1.91919 1.91925 1.86046 3.10227 3.13078 1.78761 -2.36032 -0.32851 -1.31626 0.81900 2.85081 0.02063 -3.13114 3.12429 -0.02747 1.11125 -1.00780 -3.09083 -1.04014 3.12399 1.04097 -3.05365 1.11049 -0.97254 3.10086 0.97453 -1.05954 -1.04042 3.11643 1.08236 0.99589 -1.13044 3.11867 1.04530 -3.14068 -1.04286 -3.11381 -1.01660 1.08122 -1.08391 1.01331 3.11112 -3.11933 1.01611 -0.97159 0.03184 -2.11589 2.17958 0.00007 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00006 -0.00001 -0.00010 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00010 0.00006 -0.00001 0.00002 -0.00012 0.00007 0.00008 0.00005 -0.00014 -0.00003 0.00002 0.00001 -0.00001 0.00006 0.00000 -0.00006 0.00004 -0.00003 -0.00006 0.00009 0.00004 -0.00004 -0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00013 0.00011 0.00019 -0.00009 -0.00003 -0.00002 0.00012 -0.00021 0.00015 0.00005 0.00165 0.00161 0.00161 0.00264 0.00260 0.00259 0.00017 -0.00022 -0.00083 -0.00121 -0.00005 -0.00007 -0.00002 -0.00010 -0.00012 -0.00007 -0.00006 -0.00009 -0.00003 -0.00070 -0.00068 -0.00077 -0.00060 -0.00058 -0.00067 -0.00060 -0.00058 -0.00067 -0.00020 -0.00021 -0.00022 -0.00014 -0.00016 -0.00016 -0.00018 -0.00019 -0.00020 0.00131 0.00128 0.00158 0.00168 0.00164 0.00194 0.00005 0.00006 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00006 0.00008 0.00000 -0.00002 -0.00003 0.00003 -0.00005 0.00005 -0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00002 -0.00006 0.00003 0.00004 -0.00016 -0.00019 -0.00025 -0.00017 -0.00020 -0.00026 0.00002 0.00001 0.00003 0.00002 0.00004 0.00010 0.00014 0.00007 0.00013 0.00017 0.00010 0.00015 0.00020 0.00009 0.00008 0.00010 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00015 -0.00013 -0.00013 -0.00017 -0.00015 -0.00015 -0.00021 -0.00019 -0.00019 -0.00026 -0.00029 -0.00022 -0.00025 -0.00028 -0.00021 0.00011 0.00005 -0.00010 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00020 -0.00013 0.00005 0.00002 0.00000 -0.00011 0.00008 0.00012 -0.00001 -0.00006 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00007 0.00007 -0.00008 -0.00003 0.00006 0.00008 -0.00003 -0.00007 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00002 0.00002 0.00001 -0.00012 0.00011 0.00019 -0.00012 0.00000 0.00002 0.00014 -0.00027 0.00018 0.00009 0.00149 0.00142 0.00136 0.00247 0.00240 0.00234 0.00019 -0.00021 -0.00080 -0.00119 -0.00001 0.00003 0.00012 -0.00003 0.00000 0.00010 0.00004 0.00007 0.00016 -0.00061 -0.00060 -0.00067 -0.00058 -0.00056 -0.00063 -0.00062 -0.00060 -0.00067 -0.00035 -0.00034 -0.00035 -0.00031 -0.00031 -0.00031 -0.00038 -0.00038 -0.00038 0.00105 0.00100 0.00136 0.00142 0.00137 0.00173 2.39074 2.79076 2.59707 1.93301 2.25718 2.92220 2.92177 2.09279 2.09577 2.09260 2.08529 2.91766 2.09723 2.09587 2.09015 2.08828 2.09046 2.94385 2.77316 2.08906 2.08858 2.13113 2.07070 2.08071 1.99129 1.90145 1.88093 1.91888 1.90496 1.86159 1.97648 1.89116 1.86054 1.92005 1.92204 1.89083 1.96334 1.90716 1.91521 1.91103 1.90376 1.86051 1.93672 1.94459 1.93680 1.88192 1.87884 1.88234 2.17303 2.07639 2.03372 2.02439 1.86643 1.86645 1.91921 1.91939 1.86019 3.10245 3.13087 1.78910 -2.35890 -0.32715 -1.31379 0.82139 2.85314 0.02082 -3.13135 3.12349 -0.02867 1.11124 -1.00777 -3.09071 -1.04017 3.12400 1.04106 -3.05361 1.11056 -0.97237 3.10025 0.97393 -1.06021 -1.04100 3.11587 1.08174 0.99527 -1.13105 3.11800 1.04495 -3.14102 -1.04321 -3.11412 -1.01691 1.08091 -1.08429 1.01293 3.11074 -3.11828 1.01711 -0.97023 0.03327 -2.11453 2.18132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.006295 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.802482e-08 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 1 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 8 5 8 17 10 5 6 11 12 13 14 7 15 16 18 19 20 9 10 21 22 1.2651 1.4768 1.3744 1.0229 1.1945 1.5464 1.5461 1.1075 1.109 1.1074 1.1035 1.5439 1.1098 1.1091 1.1061 1.1051 1.1062 1.5579 1.4676 1.1055 1.1052 -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 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 5 5 8 5 5 5 6 6 11 2 2 2 4 4 13 4 4 4 7 7 15 6 6 6 18 18 19 1 1 2 8 8 8 10 10 21 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 17 17 6 11 12 11 12 12 4 13 14 13 14 14 7 15 16 15 16 16 18 19 20 19 20 20 2 9 9 10 21 22 21 22 22 122.1048 118.6489 119.2116 114.0859 108.9461 107.7731 109.9458 109.1457 106.6625 113.2429 108.3549 106.5986 110.0151 110.1208 108.3411 112.4932 109.2685 109.7284 109.4955 109.0813 106.6001 110.9655 111.4164 110.9736 107.826 107.6482 107.8491 124.505 118.9755 116.517 115.9782 106.9454 106.9398 109.9617 109.9651 106.5965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 3 10 9 4 -1 177.7472 -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 8 8 8 17 17 17 5 5 17 17 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 15 15 15 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 4 13 14 4 13 14 1 9 1 9 2 13 14 2 13 14 2 13 14 7 15 16 7 15 16 7 15 16 18 19 20 18 19 20 18 19 20 10 21 22 10 21 102.4223 -135.2363 -18.8221 -75.4163 46.9251 163.3393 1.182 -179.401 179.0088 -1.5741 63.6698 -57.7427 -177.0914 -59.5958 178.9917 59.643 -174.9611 63.6264 -55.7223 177.6663 55.8365 -60.7071 -59.6118 178.5585 62.0149 57.0601 -64.7697 178.6868 59.891 -179.9476 -59.7515 -178.4082 -58.2468 61.9493 -62.1032 58.0582 178.2543 -178.7246 58.2191 -55.6683 1.8245 -121.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13244 0.85925 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2.5632 -53.7002 -77.0579 -58.3795 -1.7508 -2.1019 1.8159 9.3456 -14.0120 4.6663 -1.7508 -2.1019 1.8159 86.1750 -33.8444 33.4757 -6.1377 -17.2168 5.4007 29.0502 -5.1923 12.1170 4.6307 -1878.6156 -844.4442 -217.9892 37.5797 115.7542 19.7942 -3.6481 121.7651 -16.6812 -485.4483 -350.4508 -159.0616 -1.7301 46.4597 17.1736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:7,6,4,9,10,5,8,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCC3CC2HHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2;s8;s3s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336468 0.000000 4.819985 3.500212 0.000000 3.777294 2.524773 5.530883 0.000000 2.883496 1.476781 4.875577 1.546357 0.000000 4.908451 3.122964 5.248994 1.546145 2.594852 0.000000 6.063253 4.552241 6.450750 2.569208 3.963999 1.543936 0.000000 1.265068 1.374359 3.606465 3.467542 2.495419 4.268073 5.553249 0.000000 2.436605 2.495571 2.661475 4.764595 3.891721 5.238129 6.482494 1.557923 0.000000 3.714979 2.816073 1.194458 5.054292 4.284511 5.099543 6.351591 2.565897 1.467560 0.000000 3.449230 2.773705 5.644032 1.107464 2.174797 2.187528 2.817700 3.324837 4.568698 5.039158 0.000000 4.446135 3.449779 6.590279 1.109027 2.160586 2.178362 2.785663 4.346788 5.746341 6.108090 1.777851 0.000000 3.764097 2.106427 5.115484 2.188519 1.107350 2.835887 4.258668 3.275699 4.530465 4.703354 3.095170 2.519302 0.000000 2.436759 2.080774 5.566715 2.186987 1.103491 3.539114 4.752087 2.550637 4.088418 4.799769 2.509464 2.466626 1.792470 0.000000 5.464674 3.447238 5.445364 2.180536 2.810447 1.109810 2.181536 4.752657 5.710918 5.432693 3.099474 2.537742 2.598137 3.807113 0.000000 4.723109 2.815785 4.291358 2.185939 2.855058 1.109081 2.175629 3.880313 4.564665 4.237112 2.536919 3.097148 3.195904 3.865221 1.779054 0.000000 3.233322 1.022902 2.739195 2.970780 2.162336 3.051571 4.509575 2.075425 2.617744 2.363025 3.336416 3.954670 2.446465 2.992074 3.233377 2.489380 0.000000 5.916768 4.738970 6.576190 2.834454 4.292661 2.197528 1.106055 5.513746 6.384009 6.375506 2.631893 3.143862 4.826802 4.957495 3.107712 2.540220 4.795305 0.000000 6.919652 5.217447 6.591548 3.533350 4.788825 2.202474 1.105067 6.272314 7.032157 6.685391 3.831651 3.803868 4.955134 5.677581 2.528310 2.520349 4.975126 1.786860 0.000000 6.531791 5.145644 7.387369 2.833555 4.268135 2.197761 1.106227 6.166414 7.255855 7.232533 3.182211 2.595348 4.457281 4.917893 2.546072 3.103421 5.226109 1.785772 1.787261 0.000000 2.706503 3.193395 3.220126 5.575415 4.499313 6.162774 7.471828 2.157095 1.105453 2.117417 5.432896 6.479372 5.031136 4.518644 6.544880 5.554431 3.379739 7.413182 8.047568 8.189775 0.000000 2.690129 3.214814 3.219209 5.128762 4.511145 5.612080 6.674792 2.156848 1.105215 2.117278 4.699617 6.119880 5.303940 4.647025 6.250953 4.901305 3.401235 6.393358 7.234135 7.486454 1.772419 0.000000 1.7070872 0.6792805 0.5318779 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3368 LenP2D= 11763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -457.794513134748 -457.716574218284 0.077938916463 -457.958830619564 -0.242256401280 -457.972687585887 -0.013856966323 -458.051468817161 -0.078781231274 -458.055629317305 -0.004160500143 -458.055905684442 -0.000276367137 -458.055918220677 -0.000012536235 -458.055923077921 -0.000004857245 -458.055946875055 -0.000023797134 -458.055946928625 -0.000000053570 -458.055946924170 0.000000004455 -458.055946972403 -0.000000048233 -458.055946975903 -0.000000003500 -458.055946976156 -0.000000000253 -458.055946976195 -0.000000000039 -458.055946976204 -0.000000000009 -458.055946976 17 4.561291742046e+02 -2.069037000684e+03 6.538873135890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31093040. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.83905282e-01 -2.38085587e-01 -7.01840951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009671644 -0.058779106 0.032829907 -0.003631517 -0.007696679 0.007401679 -0.013480007 0.084613348 0.011379080 -0.002162413 -0.002872304 0.002303886 0.004931634 -0.011191802 -0.002825343 -0.000344313 0.000421825 -0.001400126 -0.002840559 0.006193020 -0.000077322 -0.017118488 0.045042021 -0.030932119 0.022140539 -0.012086538 -0.002914340 0.012658090 -0.068896006 -0.012397046 0.001562184 -0.000279239 -0.001563967 -0.001459727 0.000203792 -0.002125685 -0.000424903 0.001269282 0.003537542 0.003331629 0.010157245 -0.004449430 -0.000269630 -0.001540143 -0.000308562 0.001306175 0.001518458 0.000078212 0.003663610 0.005540123 -0.002987050 0.004038915 0.001366011 0.004510976 -0.003065901 0.005091394 -0.001988780 -0.004132277 -0.005086630 0.001476664 -0.003994309 0.003221237 0.004931387 -0.010380376 0.003790690 -0.004479563 0.084613348 0.018244137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -458.066640197556 -458.067111284428 -0.000471086872 -458.067104117018 0.000007167411 -458.067114435861 -0.000010318843 -458.067115333195 -0.000000897334 -458.067250302526 -0.000134969331 -458.067250294045 0.000000008481 -458.067250340234 -0.000000046189 -458.067250389467 -0.000000049233 -458.067250391752 -0.000000002286 -458.067250391895 -0.000000000143 -458.067250391947 -0.000000000051 -458.067250391948 -0.000000000001 -458.067250392 13 4.557191332247e+02 -2.060590979125e+03 6.498894356474e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31092643. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.748336 -14.044099 -14.035552 -10.024489 -9.970576 -9.965217 -9.942644 -9.903219 -9.902130 -9.888553 -0.963737 -0.864831 -0.854838 -0.741350 -0.719385 -0.664619 -0.591878 -0.557247 -0.524816 -0.508981 -0.472180 -0.447348 -0.425799 -0.405427 -0.396229 -0.384313 -0.365613 -0.353019 -0.340382 -0.329167 -0.323988 -0.317143 -0.311322 -0.303465 -0.292683 -0.291589 -0.231477 -0.221454 -0.038208 -0.036889 -0.027811 0.039334 0.075492 0.083670 0.093266 0.103951 0.116551 0.130790 0.138090 0.142581 0.143713 0.159823 0.171501 0.174193 0.175854 0.183585 0.193091 0.200081 0.208070 0.219014 0.236199 0.255759 0.259395 0.271594 0.286452 0.287451 0.298333 0.304879 0.327646 0.329531 0.338567 0.350990 0.368612 0.381842 0.398921 0.415353 0.444986 0.455111 0.473378 0.477358 0.494202 0.510839 0.518513 0.558789 0.590532 0.597666 0.644880 0.690458 0.717853 0.770300 0.790276 0.834739 0.841135 0.867140 0.890006 0.914240 0.933896 0.958930 0.987853 0.997686 1.034400 1.058197 1.065536 1.081445 1.106553 1.118223 1.184759 1.198569 1.229291 1.285295 1.329108 1.371299 1.427666 1.665964 22.354791 22.475814 22.494385 22.577015 22.606724 22.633494 22.652122 31.463653 31.468382 41.540654 29.117653 22.045747 22.047862 15.958840 15.949671 15.955436 15.958757 15.958070 15.959013 15.957719 2.457662 2.126611 2.202300 1.505794 1.442837 1.474741 1.516501 1.543746 1.370484 1.528476 1.207062 1.015564 1.072337 1.350408 1.093586 1.157919 1.932916 1.540538 1.344875 1.145248 1.816594 1.636363 1.378190 1.425132 1.193092 1.134891 1.991649 2.345284 1.847625 2.093580 1.775182 1.420365 1.192344 1.087419 1.145109 1.658772 1.029653 1.230684 1.191086 1.263191 1.418364 0.982889 1.430414 1.124811 1.496066 1.316179 1.060366 1.163087 1.283358 1.499158 1.677590 1.428152 1.273152 1.374239 1.411028 1.557228 1.721681 1.502260 1.780434 1.601681 1.397994 1.616820 2.275733 1.843397 1.624180 2.447761 2.086784 1.695765 1.870658 2.178189 3.289107 1.904561 2.168853 2.031613 2.115998 1.856195 2.205580 2.028510 2.259805 3.181363 2.869455 3.057708 2.881296 3.300219 3.011761 2.968545 3.074469 3.069314 2.962685 2.913622 2.641583 2.655522 2.661715 2.571370 2.583966 2.646788 2.753051 2.716491 2.834325 3.353656 3.304170 2.973529 3.271826 5.138876 57.414619 57.410010 57.408011 57.405167 57.385942 57.389398 57.371370 80.073908 80.060725 105.845135 4.557191332247D+02 PT1215.500S 2018-02-12T22:21:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C H H H H H H H H H H H H -0.220716 -0.364975 0.017582 -0.344857 -0.388087 -0.344396 -0.695691 0.241064 -0.549330 -0.157880 0.218797 0.200810 0.210458 0.258193 0.198208 0.189651 0.319719 0.219133 0.222056 0.213227 0.276723 0.280309 0.00000 -9.96522 -9.94264 -9.90322 -9.90213 -9.88855 -0.96374 -0.86483 -0.85484 -0.74135 -0.71938 -0.66462 -0.59188 -0.55725 -0.52482 -0.50898 -0.47218 -0.44735 -0.42580 -0.40543 -0.39623 -0.38431 -0.36561 -0.35302 -0.34038 -0.32917 -0.32399 -0.31714 -0.31132 -0.30347 -0.29268 -0.29159 -0.23148 -0.22145 -0.03821 -0.03689 -0.02781 0.03933 0.07549 0.08367 0.09327 0.10395 0.11655 0.13079 0.13809 0.14258 0.14371 0.15982 0.17150 0.17419 0.17585 0.18359 0.19309 0.20008 0.20807 0.21901 0.23620 0.25576 0.25939 0.27159 0.28645 0.28745 0.29833 0.30488 0.32765 0.32953 0.33857 0.35099 0.36861 0.38184 0.39892 0.41535 0.44499 0.45511 0.47338 0.47736 0.49420 0.51084 0.51851 0.55879 0.59053 0.59767 0.64488 0.69046 0.71785 0.77030 0.79028 0.83474 0.84114 0.86714 0.89001 0.91424 0.93390 0.95893 0.98785 0.99769 1.03440 1.05820 1.06554 1.08145 1.10655 1.11822 1.18476 1.19857 1.22929 1.28530 1.32911 1.37130 1.42767 1.66596 22.35479 22.47581 22.49439 22.57702 22.60672 22.63349 22.65212 31.46365 31.46838 41.54065 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 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 -18.74834 -14.04410 -14.03555 -10.02449 -9.97058 -9.96522 -9.94264 -9.90322 -9.90213 -9.88855 -0.96374 -0.86483 -0.85484 -0.74135 -0.71938 -0.66462 -0.59188 -0.55725 -0.52482 -0.50898 -0.47218 -0.44735 -0.42580 -0.40543 -0.39623 -0.38431 -0.36561 -0.35302 -0.34038 -0.32917 -0.32399 -0.31714 -0.31132 -0.30347 -0.29268 -0.29159 -0.23148 -0.22145 -0.03821 -0.03689 -0.02781 0.03933 0.07549 0.08367 0.09327 0.10395 0.11655 0.13079 0.13809 0.14258 0.14371 0.15982 0.17150 0.17419 0.17585 0.18359 0.19309 0.20008 0.20807 0.21901 0.23620 0.25576 0.25939 0.27159 0.28645 0.28745 0.29833 0.30488 0.32765 0.32953 0.33857 0.35099 0.36861 0.38184 0.39892 0.41535 0.44499 0.45511 0.47338 0.47736 0.49420 0.51084 0.51851 0.55879 0.59053 0.59767 0.64488 0.69046 0.71785 0.77030 0.79028 0.83474 0.84114 0.86714 0.89001 0.91424 0.93390 0.95893 0.98785 0.99769 1.03440 1.05820 1.06554 1.08145 1.10655 1.11822 1.18476 1.19857 1.22929 1.28530 1.32911 1.37130 1.42767 1.66596 22.35479 22.47581 22.49439 22.57702 22.60672 22.63349 22.65212 31.46365 31.46838 41.54065 0.58056 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10625 0.05007 -0.02963 0.02358 0.00448 -0.00643 -0.01372 -0.03285 -0.01648 -0.02145 0.00694 0.00206 0.00930 0.02404 -0.00350 -0.00665 0.04825 0.02504 -0.01165 0.00374 -0.00656 -0.00221 -0.00018 -0.00046 -0.00357 0.00147 0.00054 -0.00065 0.00338 0.00015 -0.00007 0.01208 -0.01012 -0.00700 -0.01199 0.00423 -0.00467 -0.00671 0.02454 -0.01114 0.01060 0.01074 0.00176 -0.00447 0.00022 0.02011 -0.00877 0.00066 -0.00396 0.01126 0.03605 0.00226 -0.00402 -0.00775 -0.00220 0.01637 0.00613 0.01706 0.01158 0.00052 0.00920 0.00809 -0.00561 0.00210 0.00775 0.01728 0.01225 0.00560 -0.01387 -0.00586 0.02120 -0.00145 0.01050 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13253 0.85919 0.97368 0.86097 1.29076 1.04145 1.04433 0.44593 0.26578 0.34632 1.15917 0.83116 0.82702 0.69942 0.96786 1.02673 1.11341 0.11624 0.24340 0.38302 1.16045 0.82961 0.95354 0.75857 0.82093 0.99712 0.88693 0.22711 0.17685 0.20980 1.17431 0.81426 0.72703 0.60647 0.89520 0.87334 0.88596 0.12284 0.08712 0.14487 1.17432 0.81425 0.73190 0.64528 0.79413 0.91052 0.92888 0.06643 0.16007 0.17177 1.17431 0.81432 0.72500 0.60251 0.89288 0.86953 0.88930 0.14465 0.09782 0.14280 1.17426 0.81437 0.72495 0.68737 0.89485 0.91442 0.89163 0.18327 0.21658 0.18187 1.17456 0.81424 0.79247 0.22568 0.86246 0.83906 0.77538 0.07943 0.07363 0.12946 1.17421 0.81419 0.72998 0.66616 0.92537 0.85125 0.93768 0.15625 0.08303 0.18116 1.17466 0.81384 0.78949 0.32932 0.78746 0.90088 0.81820 0.21493 0.12590 0.18451 0.51168 0.27101 0.51168 0.28902 0.51341 0.27201 0.50816 0.23150 0.51362 0.29244 0.51446 0.28561 0.49123 0.17041 0.51043 0.27583 0.51089 0.26916 0.51043 0.27989 0.49789 0.21503 0.49803 0.21641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C H H H H H H H H H H H H -0.260928 -0.367428 -0.020908 -0.331392 -0.397554 -0.353120 -0.683581 0.233628 -0.519269 -0.139195 0.217304 0.199300 0.214581 0.260340 0.193942 0.199928 0.338355 0.213737 0.219943 0.209679 0.287075 0.285560 0.00000 -6.49225254e-01 -3.15788348e-02 -2.11262654e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6502 -0.0803 -0.0537 1.6530 -53.7849 -75.0646 -63.6285 -0.4693 2.5858 8.4247 10.3744 -10.9052 0.5308 -0.4693 2.5858 8.4247 87.5306 -22.9490 68.0707 -0.1978 -14.5517 19.2386 18.9851 -17.2196 31.5737 14.6845 -1859.4716 -758.6234 -396.7728 41.2895 203.4704 29.3171 103.0963 222.0730 76.3991 -461.5346 -394.3603 -213.4453 43.0325 92.2808 -5.9006 0 -458.0672504 5.055E-9 2.209E-5 7.7131209,-8.1077655,0.3946446,-0.3489123,1.9224933,6.2635303 C01 [X(C7H12N2O1)] -0.6492253 -0.0315788 -0.0211263 @ 0.000016470 -0.000061865 0.000030195 0.000052687 -0.000013638 -0.000018234 0.000010520 -0.000009378 0.000012801 -0.000005517 0.000019330 -0.000006209 -0.000000392 -0.000016139 0.000012046 0.000009887 -0.000016701 -0.000000518 -0.000007683 0.000000080 0.000013394 -0.000018432 0.000105524 -0.000051510 -0.000063724 0.000029036 -0.000028580 -0.000002019 -0.000015889 0.000006627 0.000000575 -0.000003412 -0.000006863 -0.000001630 -0.000006486 0.000001592 0.000000242 0.000004337 -0.000001605 -0.000008907 -0.000000523 -0.000009652 -0.000000087 0.000006907 0.000004972 -0.000002927 0.000004422 0.000005357 -0.000013922 0.000008743 0.000012053 0.000003365 -0.000005250 0.000007553 0.000002444 0.000003092 0.000009301 0.000003366 -0.000002017 0.000000656 0.000008706 -0.000011729 0.000004177 0.000016978 -0.000018444 0.000002446 128.08769999999998 AuxInfo=1/0/N:7,6,4,9,10,5,8,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCC3CC2HHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2;s8;s3s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000255865 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:7,6,4,9,10,5,8,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCC3CC2HHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2;s8;s3s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18708.inp" -scrdir="/scratch/" chk=000255865-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 000255865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000102 0.000030 0.122060 0.035724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.135984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 496.9151644000 124 288 124 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:7,6,4,9,10,5,8,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCC3CC2HHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2;s8;s3s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336467 0.000000 4.819986 3.500213 0.000000 3.777293 2.524773 5.530884 0.000000 2.883496 1.476781 4.875577 1.546357 0.000000 4.908450 3.122964 5.248994 1.546145 2.594853 0.000000 6.063253 4.552241 6.450751 2.569208 3.963999 1.543936 0.000000 1.265068 1.374359 3.606465 3.467542 2.495419 4.268072 5.553248 0.000000 2.436606 2.495571 2.661475 4.764595 3.891721 5.238129 6.482495 1.557923 0.000000 3.714979 2.816073 1.194459 5.054291 4.284511 5.099543 6.351591 2.565897 1.467559 0.000000 3.449229 2.773705 5.644033 1.107464 2.174797 2.187528 2.817700 3.324837 4.568699 5.039158 0.000000 4.446135 3.449780 6.590280 1.109027 2.160587 2.178363 2.785663 4.346788 5.746342 6.108090 1.777851 0.000000 3.764097 2.106427 5.115484 2.188519 1.107350 2.835887 4.258668 3.275698 4.530466 4.703353 3.095169 2.519303 0.000000 2.436758 2.080773 5.566715 2.186987 1.103490 3.539114 4.752087 2.550636 4.088418 4.799769 2.509463 2.466627 1.792471 0.000000 5.464674 3.447239 5.445364 2.180536 2.810447 1.109810 2.181536 4.752657 5.710918 5.432693 3.099474 2.537742 2.598136 3.807113 0.000000 4.723109 2.815786 4.291359 2.185938 2.855058 1.109080 2.175629 3.880313 4.564665 4.237112 2.536918 3.097148 3.195904 3.865221 1.779054 0.000000 3.233322 1.022901 2.739196 2.970780 2.162336 3.051571 4.509575 2.075425 2.617744 2.363025 3.336416 3.954670 2.446464 2.992074 3.233377 2.489380 0.000000 5.916768 4.738971 6.576190 2.834455 4.292662 2.197529 1.106055 5.513746 6.384009 6.375506 2.631893 3.143862 4.826803 4.957495 3.107712 2.540220 4.795305 0.000000 6.919651 5.217447 6.591548 3.533350 4.788825 2.202474 1.105066 6.272313 7.032157 6.685390 3.831650 3.803867 4.955134 5.677581 2.528310 2.520348 4.975126 1.786859 0.000000 6.531790 5.145644 7.387369 2.833555 4.268135 2.197760 1.106226 6.166413 7.255855 7.232532 3.182211 2.595347 4.457281 4.917893 2.546071 3.103420 5.226108 1.785772 1.787260 0.000000 2.706503 3.193394 3.220126 5.575415 4.499313 6.162774 7.471828 2.157096 1.105453 2.117417 5.432896 6.479372 5.031136 4.518643 6.544881 5.554431 3.379739 7.413182 8.047568 8.189774 0.000000 2.690129 3.214813 3.219209 5.128762 4.511145 5.612079 6.674792 2.156848 1.105215 2.117278 4.699617 6.119880 5.303940 4.647024 6.250953 4.901305 3.401235 6.393358 7.234134 7.486454 1.772419 0.000000 C7H12N2O 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 0 128.08769999999998 AuxInfo=1/0/N:7,6,4,9,10,5,8,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCC3CC2HHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2;s8;s3s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7070871 0.6792805 0.5318780 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= 3570 NPrTT= 18012 LenC2= 3368 LenP2D= 11763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -457.808750256800 -457.662343164315 0.146407092485 -457.961006272152 -0.298663107837 -457.959208785439 0.001797486713 -458.027593234854 -0.068384449416 -458.066435649885 -0.038842415031 -458.067010796101 -0.000575146216 -458.067134373630 -0.000123577529 -458.067156103337 -0.000021729707 -458.067159922994 -0.000003819657 -458.067233613726 -0.000073690732 -458.067233690442 -0.000000076716 -458.067233654927 0.000000035515 -458.067233707775 -0.000000052848 -458.067233713629 -0.000000005853 -458.067233713756 -0.000000000127 -458.067233713765 -0.000000000009 -458.067233713766 -0.000000000001 -458.067233714 18 4.557191211652e+02 -2.060590950050e+03 6.498894307714e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31092851. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31088774. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.54D+02 5.37D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 7.32D+01 1.51D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 2.60D-01 6.66D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 1.15D-04 1.22D-03. 31 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 8.86D-09 2.62D-05. 4 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 7.84D-13 8.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.595 0.479 99.078 5.997 6.764 69.328 131.690 8.744 200.322 17.725 33.624 118.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.100S 2018-02-12T22:24:12.000+01:00 -18.74833 -14.04410 -14.03555 -10.02449 -9.97057 -9.96522 -9.94265 -9.90322 -9.90213 -9.88855 -0.96374 -0.86483 -0.85484 -0.74135 -0.71939 -0.66462 -0.59188 -0.55725 -0.52482 -0.50898 -0.47218 -0.44735 -0.42580 -0.40543 -0.39623 -0.38431 -0.36561 -0.35302 -0.34038 -0.32917 -0.32399 -0.31714 -0.31132 -0.30346 -0.29268 -0.29159 -0.23148 -0.22145 -0.03821 -0.03689 -0.02781 0.03933 0.07549 0.08367 0.09326 0.10395 0.11656 0.13079 0.13809 0.14258 0.14371 0.15983 0.17150 0.17419 0.17585 0.18359 0.19309 0.20008 0.20808 0.21901 0.23620 0.25577 0.25939 0.27159 0.28644 0.28746 0.29833 0.30486 0.32766 0.32953 0.33857 0.35100 0.36861 0.38183 0.39887 0.41535 0.44498 0.45511 0.47338 0.47737 0.49420 0.51083 0.51850 0.55877 0.59053 0.59766 0.64486 0.69045 0.71784 0.77030 0.79027 0.83474 0.84113 0.86713 0.89000 0.91422 0.93390 0.95893 0.98785 0.99768 1.03440 1.05819 1.06552 1.08144 1.10655 1.11822 1.18475 1.19857 1.22930 1.28527 1.32910 1.37130 1.42768 1.66596 22.35479 22.47581 22.49438 22.57701 22.60672 22.63349 22.65212 31.46365 31.46838 41.54066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C H H H H H H H H H H H H -0.260891 -0.367412 -0.020932 -0.331435 -0.397408 -0.353060 -0.683553 0.233489 -0.519360 -0.139136 0.217317 0.199292 0.214540 0.260316 0.193923 0.199911 0.338359 0.213725 0.219937 0.209668 0.287112 0.285597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.260891 -0.029053 -0.020932 0.085174 0.077448 0.040774 -0.040223 0.233489 0.053350 -0.139136 0.00000 6.19767528e-01 -2.39790208e-02 1.95646421e-01 9.75951577e+01 4.79081270e-01 9.90784985e+01 5.99654029e+00 6.76438384e+00 6.93276700e+01 -10.4701 -8.0382 -0.0007 -0.0006 -0.0004 11.2640 19.2243 41.3508 66.0280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9678 41.2993 65.8726 72.8872 130.3444 134.9203 218.0197 229.2780 284.8592 303.9693 357.2015 394.9815 476.0125 489.9873 580.0231 627.6172 640.4210 732.7819 788.7578 846.0343 876.1408 930.5471 953.7437 971.6436 979.8933 1047.3523 1098.2184 1121.0369 1137.4188 1194.5862 1221.0387 1229.1744 1261.6866 1281.8247 1288.9579 1311.7749 1351.0410 1364.0441 1391.4766 1423.7716 1457.2173 1458.9025 1473.1367 1478.1055 1485.3452 1504.0796 1637.7774 2188.5449 2962.2181 2976.0456 2980.1974 2996.4805 3007.5245 3018.3620 3046.0402 3072.8486 3074.2795 3077.1726 3079.9458 3530.0295 4.1921 4.7978 1.9954 2.5959 5.5695 2.7645 3.3499 1.1799 2.4251 3.4763 3.2191 3.9910 6.5406 2.7102 3.2933 1.2171 4.1397 1.2308 1.7800 2.1490 1.7954 2.2598 2.2717 2.1643 1.9302 3.2662 3.3772 2.0687 1.9473 1.1095 2.1459 1.3332 1.3212 1.4241 1.1089 1.2441 1.4536 1.3597 1.2109 1.0857 1.0904 1.0860 1.0638 1.0432 1.0764 1.7603 8.1895 12.4056 1.0590 1.0372 1.0597 1.0666 1.0976 1.0594 1.1008 1.1006 1.0998 1.0996 1.1003 1.0779 0.0008 0.0048 0.0051 0.0081 0.0558 0.0296 0.0938 0.0365 0.1159 0.1892 0.2420 0.3668 0.8732 0.3834 0.6528 0.2825 1.0004 0.3894 0.6524 0.9063 0.8120 1.1529 1.2175 1.2039 1.0920 2.1110 2.3999 1.5318 1.4843 0.9328 1.8851 1.1868 1.2392 1.3786 1.0855 1.2613 1.5633 1.4905 1.3814 1.2967 1.3643 1.3619 1.3602 1.3428 1.3992 2.3463 12.9425 35.0090 5.4750 5.4122 5.5451 5.6427 5.8493 5.6866 6.0179 6.1229 6.1243 6.1344 6.1497 7.9141 0.1480 6.4067 3.2852 15.0957 8.3523 2.7520 4.6980 0.8458 2.6058 1.4122 0.3743 18.2272 1.2146 5.4739 26.5649 90.7593 9.1219 13.8480 2.9389 1.8465 2.1830 6.5068 3.8348 4.5715 10.7184 1.6953 1.0212 3.2086 3.6117 0.7057 78.9174 11.6669 43.8443 0.7260 0.2213 15.7988 0.6744 3.1686 9.8358 30.4547 27.1281 7.4627 7.6236 11.5912 15.1300 185.7657 271.5528 17.5321 25.6233 24.3942 52.2952 31.3879 3.4950 0.0979 42.6301 77.0401 0.2004 38.2770 14.9524 26.5842 8 7 7 6 6 6 6 6 6 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