Gaussian 09 GINC-KIMIK2063 CBGUSER 000142729 EM64L-G09RevD.01 17-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 132.07639999999998 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,9.1/rA:22OO1NNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8527.inp" -scrdir="/scratch/" chk=000142729.chk nprocshared=4 mem=3GB #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 000142729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 R22 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 9 10 9 5 6 9 7 8 19 7 11 12 8 13 14 15 16 17 18 20 21 22 1.3698 1.4322 1.2297 1.4654 1.4613 1.3971 1.4647 1.4647 1.0197 1.5272 1.0967 1.0937 1.5262 1.0948 1.0969 1.097 1.0952 1.0953 1.0971 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 5 5 6 7 7 8 3 3 3 7 7 11 3 3 3 8 8 13 4 4 4 5 5 15 4 4 4 6 6 17 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 6 9 9 8 19 19 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 2 3 3 20 21 22 21 22 22 116.1424 115.156 124.0339 120.494 110.7222 109.267 109.2646 111.0567 106.9953 111.1551 110.5766 109.5179 107.4549 111.1937 110.5773 107.0677 109.9898 110.5381 107.3662 111.3354 109.6746 109.1207 110.0823 109.3319 107.1984 111.1621 109.1325 109.7221 109.363 110.149 107.2217 123.0763 112.6475 124.2761 110.2352 108.0745 110.2294 108.7303 110.78 108.7217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 19 19 19 7 7 7 19 19 19 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 3 20 21 22 7 11 12 7 11 12 8 13 14 8 13 14 1 2 1 2 5 15 16 5 15 16 6 17 18 6 17 18 4 15 16 4 15 16 4 15 16 4 17 18 4 17 18 4 17 18 -0.0051 -179.8831 -61.2955 179.9992 61.3077 49.4975 -71.2647 171.6965 -136.9517 102.2861 -14.7527 -49.7506 -172.2444 71.0908 136.4508 13.957 -102.7078 -0.1191 -179.9954 173.1048 -6.7714 58.2426 -63.8403 179.0106 178.635 56.552 -60.5971 -58.3421 -179.0467 63.7421 -178.7359 60.5595 -56.6517 -52.8352 69.0115 -173.4792 65.7903 -172.3629 -54.8536 -175.9805 -54.1337 63.3755 53.2385 173.8072 -68.5975 176.071 -63.3604 54.235 -65.5401 55.0286 172.6239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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= 3425 LenP2D= 12182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00723 0.00746 0.01087 0.01270 0.01691 0.01729 0.02082 0.02974 0.04036 0.04699 0.04920 0.05557 0.05744 0.06263 0.06399 0.06785 0.07446 0.08549 0.08756 0.08951 0.09066 0.09520 0.09648 0.10155 0.10726 0.12010 0.12539 0.15494 0.16043 0.16323 0.16472 0.16777 0.22626 0.24097 0.25111 0.25142 0.28346 0.28955 0.29658 0.33242 0.34012 0.34033 0.34058 0.34211 0.34241 0.34283 0.34303 0.34342 0.34360 0.34470 0.35620 0.36316 0.37134 0.37435 0.40997 0.44492 0.46564 0.51472 0.91304 RFO step: Lambda=-8.79143400D-08. 1 2 0.00096305 0.00000063 0.00000094 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.67236 2.78927 2.38622 2.79417 2.79365 2.60268 2.79552 2.79733 1.94042 2.91902 2.09531 2.07696 2.91519 2.08165 2.09458 2.11392 2.08864 2.08818 2.11316 2.08495 2.07859 2.08490 1.99081 2.01450 2.18115 2.08692 1.96080 1.97212 1.97313 1.91463 1.90268 1.90355 1.89729 1.93983 1.90548 1.91588 1.88888 1.90553 1.94523 1.90210 1.90585 1.90482 1.96839 1.90570 1.89051 1.90476 1.88880 1.90156 1.90563 1.96890 1.90632 1.89129 1.88938 2.14319 1.94441 2.19558 1.93117 1.82679 1.93050 1.93744 1.90023 1.93736 0.00527 -3.13824 -1.05553 3.13945 1.05169 0.93204 -1.14367 3.06041 -2.24749 1.95999 -0.11913 -0.93694 -3.06344 1.14708 2.24040 0.11389 -1.95876 0.01552 -3.12806 3.11772 -0.02586 1.05762 -1.04437 3.13838 -2.96762 1.21358 -0.88686 -1.06017 -3.14085 1.04088 2.96559 0.88491 -1.21654 -0.94754 1.20158 -3.02889 1.13148 -3.00259 -0.94987 -3.05409 -0.90497 1.14775 0.95432 3.03457 -1.19388 3.04681 -1.15613 0.89860 -1.13180 0.94845 3.00317 0.00005 0.00011 -0.00007 0.00002 0.00003 -0.00001 0.00006 0.00006 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00006 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00009 0.00017 0.00012 0.00002 0.00008 -0.00019 0.00041 0.00041 0.00009 -0.00002 -0.00008 -0.00003 -0.00005 -0.00003 -0.00009 -0.00020 -0.00006 -0.00005 -0.00021 -0.00006 -0.00005 -0.00004 -0.00012 0.00004 -0.00009 0.00007 -0.00012 -0.00049 -0.00055 -0.00007 -0.00012 0.00009 -0.00017 0.00011 0.00015 -0.00012 0.00004 -0.00012 0.00015 -0.00011 0.00016 -0.00020 -0.00014 -0.00011 0.00011 0.00014 0.00022 -0.00017 -0.00013 -0.00012 0.00010 0.00010 0.00024 -0.00005 0.00004 0.00000 -0.00013 -0.00005 -0.00014 0.00018 -0.00001 0.00014 0.00038 0.00040 0.00081 0.00069 0.00062 0.00033 0.00064 0.00048 0.00126 0.00158 0.00141 -0.00033 -0.00046 -0.00061 -0.00120 -0.00133 -0.00148 -0.00038 -0.00036 0.00059 0.00061 0.00028 0.00038 0.00026 -0.00103 -0.00093 -0.00105 -0.00034 -0.00027 -0.00041 0.00095 0.00101 0.00088 -0.00023 -0.00045 -0.00005 -0.00051 -0.00074 -0.00033 -0.00037 -0.00059 -0.00019 0.00027 0.00007 0.00046 0.00033 0.00013 0.00052 0.00055 0.00035 0.00075 0.00005 0.00018 -0.00011 0.00003 0.00000 0.00011 0.00004 0.00005 0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00010 0.00007 0.00005 -0.00019 -0.00008 -0.00005 0.00002 -0.00002 -0.00010 0.00005 0.00006 0.00000 0.00001 -0.00008 -0.00005 0.00009 0.00003 0.00000 0.00001 0.00000 -0.00012 0.00008 0.00005 -0.00001 0.00004 -0.00011 -0.00004 0.00009 0.00005 -0.00003 -0.00004 0.00000 0.00004 0.00005 -0.00008 0.00002 -0.00004 0.00012 -0.00008 0.00013 0.00020 0.00061 0.00067 0.00081 0.00004 -0.00002 0.00005 0.00043 0.00037 0.00044 0.00000 -0.00007 0.00001 -0.00037 -0.00044 -0.00036 -0.00027 -0.00021 0.00013 0.00020 0.00011 0.00000 0.00010 -0.00019 -0.00030 -0.00020 -0.00009 -0.00016 -0.00002 0.00023 0.00016 0.00030 -0.00018 -0.00012 -0.00006 -0.00017 -0.00011 -0.00005 -0.00010 -0.00005 0.00001 0.00013 0.00008 0.00012 0.00010 0.00004 0.00009 0.00017 0.00011 0.00016 0.00014 0.00035 0.00002 0.00005 0.00008 -0.00008 0.00045 0.00046 0.00013 -0.00005 -0.00009 -0.00005 -0.00006 -0.00005 -0.00010 -0.00020 -0.00007 -0.00006 -0.00020 -0.00008 -0.00007 -0.00006 -0.00015 -0.00006 -0.00002 0.00013 -0.00031 -0.00057 -0.00059 -0.00005 -0.00014 -0.00001 -0.00012 0.00017 0.00015 -0.00012 -0.00004 -0.00017 0.00024 -0.00008 0.00016 -0.00019 -0.00014 -0.00024 0.00019 0.00018 0.00021 -0.00013 -0.00024 -0.00016 0.00019 0.00015 0.00021 -0.00008 0.00004 0.00005 -0.00008 -0.00013 -0.00011 0.00014 0.00011 0.00006 0.00051 0.00059 0.00141 0.00136 0.00142 0.00036 0.00062 0.00053 0.00169 0.00195 0.00186 -0.00033 -0.00052 -0.00060 -0.00158 -0.00177 -0.00184 -0.00066 -0.00057 0.00072 0.00081 0.00039 0.00038 0.00036 -0.00122 -0.00123 -0.00125 -0.00043 -0.00044 -0.00043 0.00118 0.00117 0.00117 -0.00040 -0.00057 -0.00011 -0.00068 -0.00085 -0.00039 -0.00047 -0.00064 -0.00018 0.00040 0.00014 0.00058 0.00043 0.00017 0.00061 0.00072 0.00046 0.00091 2.67250 2.78962 2.38623 2.79421 2.79374 2.60261 2.79597 2.79778 1.94055 2.91897 2.09522 2.07691 2.91513 2.08160 2.09448 2.11371 2.08857 2.08811 2.11295 2.08487 2.07853 2.08484 1.99065 2.01444 2.18113 2.08705 1.96048 1.97155 1.97254 1.91458 1.90254 1.90355 1.89717 1.94000 1.90563 1.91576 1.88885 1.90536 1.94547 1.90202 1.90601 1.90463 1.96825 1.90547 1.89069 1.90494 1.88901 1.90143 1.90539 1.96874 1.90651 1.89144 1.88959 2.14311 1.94445 2.19563 1.93109 1.82666 1.93039 1.93759 1.90033 1.93743 0.00578 -3.13765 -1.05411 3.14081 1.05311 0.93240 -1.14305 3.06094 -2.24581 1.96193 -0.11727 -0.93727 -3.06397 1.14649 2.23882 0.11212 -1.96061 0.01487 -3.12862 3.11843 -0.02506 1.05801 -1.04399 3.13874 -2.96884 1.21235 -0.88811 -1.06060 -3.14129 1.04045 2.96677 0.88608 -1.21537 -0.94795 1.20100 -3.02900 1.13080 -3.00343 -0.95025 -3.05456 -0.90561 1.14757 0.95472 3.03472 -1.19330 3.04723 -1.15596 0.89921 -1.13108 0.94891 3.00408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000020 0.004316 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.320937e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 9 10 9 5 6 9 7 8 19 7 11 12 8 13 14 15 16 17 18 20 21 22 1.4142 1.476 1.2627 1.4786 1.4783 1.3773 1.4793 1.4803 1.0268 1.5447 1.1088 1.0991 1.5427 1.1016 1.1084 1.1186 1.1053 1.105 1.1182 1.1033 1.0999 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 5 5 6 7 7 8 3 3 3 7 7 11 3 3 3 8 8 13 4 4 4 5 5 15 4 4 4 6 6 17 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 6 9 9 8 19 19 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 2 3 3 20 21 22 21 22 22 114.0648 115.4223 124.9709 119.5717 112.3455 112.9942 113.0522 109.7003 109.0157 109.0657 108.7068 111.1442 109.1761 109.7717 108.2251 109.1789 111.4534 108.9822 109.1972 109.1382 112.7805 109.1887 108.3181 109.1344 108.22 108.9514 109.1844 112.8095 109.2241 108.3627 108.2534 122.7958 111.4063 125.7977 110.6477 104.6674 110.6096 111.0074 108.8749 111.0027 -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 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 10 10 9 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 19 19 19 7 7 7 19 19 19 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 3 20 21 22 7 11 12 7 11 12 8 13 14 8 13 14 1 2 1 2 5 15 16 5 15 16 6 17 18 6 17 18 4 15 16 4 15 16 4 15 16 4 17 18 4 17 18 4 17 0.3019 -179.808 -60.4772 179.8774 60.2572 53.4018 -65.5273 175.3484 -128.7719 112.299 -6.8254 -53.6827 -175.5224 65.7231 128.3652 6.5256 -112.2289 0.8893 -179.2245 178.632 -1.4819 60.5973 -59.8378 179.816 -170.0318 69.533 -50.8131 -60.7433 -179.9576 59.6381 169.9159 50.7016 -69.7026 -54.2903 68.8452 -173.5427 64.829 -172.0355 -54.4234 -174.9864 -51.8509 65.7612 54.6787 173.8683 -68.4045 174.5692 -66.2413 51.4859 -64.8476 54.342 -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 0 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,9.1/rA:22OO1NNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286306 0.000000 2.302633 2.323627 0.000000 4.943894 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7.707979 1.815839 0.000000 2.131268 2.692750 3.984422 6.775734 4.718801 5.080424 6.022703 6.302200 2.714638 1.103281 5.171360 4.280368 4.912492 5.522248 5.953756 6.743063 7.169601 6.248782 7.739167 1.795018 1.815766 0.000000 2.7976093 0.8228305 0.6784090 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 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= 3427 LenP2D= 12186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.02D-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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.932422167826 -494.877029943722 0.055392224104 -495.081073290147 -0.204043346425 -495.089577330884 -0.008504040737 -495.143957052399 -0.054379721515 -495.150103487154 -0.006146434755 -495.150420657048 -0.000317169894 -495.150429824082 -0.000009167034 -495.150430703864 -0.000000879782 -495.150541821717 -0.000111117854 -495.150542004232 -0.000000182515 -495.150541938266 0.000000065967 -495.150542079303 -0.000000141037 -495.150542081504 -0.000000002202 -495.150542081617 -0.000000000112 -495.150542081618 -0.000000000001 -495.150542082 16 4.934047603958e+02 -2.304105925944e+03 7.422592441782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31100157. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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. 4.75828234e-01 -8.11979717e-01 3.64074028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011777710 -0.031863288 -0.004346415 -0.019045236 0.043972369 0.005986807 -0.020450128 -0.005537255 0.013504796 0.004958866 -0.000854311 -0.011363348 -0.001791490 -0.001897216 -0.002916406 -0.001217623 0.003768832 -0.001859927 0.002345285 -0.004447209 -0.002299892 0.002968261 0.004395832 -0.001718338 0.040135699 -0.013465757 -0.006646758 -0.016708225 0.001033049 0.002954642 0.006212698 -0.004630279 -0.007896609 -0.005237377 -0.000027003 0.001918832 -0.005163705 0.001717198 0.002483123 0.006881216 0.002473592 -0.007754017 -0.009079755 -0.002691410 0.012751621 0.001956283 -0.006023063 -0.003045975 0.003433414 0.005193789 -0.002901656 -0.008029766 0.004918553 0.012583484 0.011012734 -0.001585020 -0.000656104 -0.003478851 0.005949771 0.004016299 0.002636600 -0.006899896 -0.001002029 -0.004116609 0.006498725 -0.001792128 0.043972369 0.010812954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.160108797382 -495.160145037209 -0.000036239827 -495.160143988228 0.000001048982 -495.160145380907 -0.000001392680 -495.160145415692 -0.000000034785 -495.160145425269 -0.000000009577 -495.160145425619 -0.000000000349 -495.160145425664 -0.000000000045 -495.160145425661 0.000000000003 -495.160145426 9 4.928453310831e+02 -2.295911689328e+03 7.386024613897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31099965. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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. (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 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 -18.790604 -18.730632 -14.027810 -13.986541 -10.029909 -9.940820 -9.929367 -9.927238 -9.926566 -9.925421 -0.993967 -0.911202 -0.867697 -0.817183 -0.700615 -0.667542 -0.623178 -0.585284 -0.545588 -0.493185 -0.478625 -0.439090 -0.422818 -0.419009 -0.407499 -0.404628 -0.380898 -0.375156 -0.366601 -0.351263 -0.332482 -0.318128 -0.313237 -0.311424 -0.292669 -0.238490 -0.214489 -0.201734 -0.173671 0.005131 0.044040 0.062533 0.087911 0.102801 0.108046 0.113310 0.117400 0.134898 0.141334 0.148239 0.161518 0.169018 0.173307 0.182207 0.185607 0.192551 0.201267 0.202752 0.214852 0.220353 0.226479 0.247034 0.257744 0.278340 0.288896 0.302367 0.312127 0.325147 0.340042 0.346304 0.347785 0.363144 0.395564 0.426397 0.431215 0.443109 0.455164 0.465159 0.510460 0.522772 0.567860 0.586863 0.655109 0.668632 0.736160 0.740474 0.783147 0.791055 0.805506 0.821914 0.847506 0.860124 0.886809 0.910464 0.922831 0.949360 0.964257 1.009028 1.015620 1.054163 1.074097 1.082805 1.105860 1.120731 1.146945 1.167461 1.183145 1.235775 1.291284 1.392885 1.461568 1.468838 1.673807 1.715407 22.359433 22.484242 22.517478 22.553676 22.608184 22.654216 31.480094 31.504935 41.519807 41.561327 29.116701 29.117831 22.046504 22.049660 15.959732 15.958847 15.957898 15.957813 15.958795 15.958771 2.407908 2.737413 1.888863 1.913510 1.481326 1.686497 1.659264 1.535216 1.600780 1.320814 1.608290 1.374739 1.281494 1.291997 1.302324 1.276591 1.669738 1.179007 1.914759 1.258618 1.394727 1.408783 1.275181 1.463507 2.059518 2.287451 2.445866 1.948381 1.667554 2.359421 1.909206 1.361972 1.372705 1.356446 1.315911 1.204447 1.310770 1.527158 1.124930 1.821375 1.475326 1.503489 1.438542 1.084679 1.334280 1.280256 1.236428 1.343611 1.600600 1.877744 1.448117 1.480160 1.203970 1.568488 1.329877 1.408895 2.369162 1.933227 1.907686 1.962221 1.443040 2.027041 2.633173 2.339908 1.905643 2.341472 1.644650 2.411722 3.218513 1.974986 1.985558 2.684520 2.352160 2.380108 2.661422 2.533468 2.511205 2.629637 2.543723 2.656913 2.878925 2.647141 2.859992 2.885690 2.972592 2.811153 2.916266 3.032503 2.691466 2.523769 2.732162 2.604603 2.651566 2.665459 2.705190 2.851418 2.760630 2.724621 3.012369 3.524879 2.949220 3.874000 5.124257 5.360981 57.396043 57.406589 57.392346 57.412586 57.375968 57.387998 80.073290 80.073774 105.847975 105.843413 4.928453310831D+02 PT830.500S 2017-07-17T18:09:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C H H H H H H H H H H H H -0.282175 -0.284786 -0.155141 -0.265835 -0.355964 -0.357657 -0.419116 -0.420952 0.293602 -0.504601 0.222465 0.248539 0.251894 0.225363 0.192691 0.223343 0.223962 0.196216 0.264349 0.237364 0.228422 0.238017 0.00000 -9.94082 -9.92937 -9.92724 -9.92657 -9.92542 -0.99397 -0.91120 -0.86770 -0.81718 -0.70062 -0.66754 -0.62318 -0.58528 -0.54559 -0.49318 -0.47862 -0.43909 -0.42282 -0.41901 -0.40750 -0.40463 -0.38090 -0.37516 -0.36660 -0.35126 -0.33248 -0.31813 -0.31324 -0.31142 -0.29267 -0.23849 -0.21449 -0.20173 -0.17367 0.00513 0.04404 0.06253 0.08791 0.10280 0.10805 0.11331 0.11740 0.13490 0.14133 0.14824 0.16152 0.16902 0.17331 0.18221 0.18561 0.19255 0.20127 0.20275 0.21485 0.22035 0.22648 0.24703 0.25774 0.27834 0.28890 0.30237 0.31213 0.32515 0.34004 0.34630 0.34779 0.36314 0.39556 0.42640 0.43121 0.44311 0.45516 0.46516 0.51046 0.52277 0.56786 0.58686 0.65511 0.66863 0.73616 0.74047 0.78315 0.79106 0.80551 0.82191 0.84751 0.86012 0.88681 0.91046 0.92283 0.94936 0.96426 1.00903 1.01562 1.05416 1.07410 1.08281 1.10586 1.12073 1.14694 1.16746 1.18314 1.23578 1.29128 1.39288 1.46157 1.46884 1.67381 1.71541 22.35943 22.48424 22.51748 22.55368 22.60818 22.65422 31.48009 31.50494 41.51981 41.56133 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|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 -18.79060 -18.73063 -14.02781 -13.98654 -10.02991 -9.94082 -9.92937 -9.92724 -9.92657 -9.92542 -0.99397 -0.91120 -0.86770 -0.81718 -0.70062 -0.66754 -0.62318 -0.58528 -0.54559 -0.49318 -0.47862 -0.43909 -0.42282 -0.41901 -0.40750 -0.40463 -0.38090 -0.37516 -0.36660 -0.35126 -0.33248 -0.31813 -0.31324 -0.31142 -0.29267 -0.23849 -0.21449 -0.20173 -0.17367 0.00513 0.04404 0.06253 0.08791 0.10280 0.10805 0.11331 0.11740 0.13490 0.14133 0.14824 0.16152 0.16902 0.17331 0.18221 0.18561 0.19255 0.20127 0.20275 0.21485 0.22035 0.22648 0.24703 0.25774 0.27834 0.28890 0.30237 0.31213 0.32515 0.34004 0.34630 0.34779 0.36314 0.39556 0.42640 0.43121 0.44311 0.45516 0.46516 0.51046 0.52277 0.56786 0.58686 0.65511 0.66863 0.73616 0.74047 0.78315 0.79106 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13237 0.85936 0.94713 0.89042 1.00032 1.13504 1.28707 0.21939 0.36234 0.48447 1.13251 0.85921 0.97061 0.85724 1.23064 1.06800 1.08669 0.40809 0.28003 0.41485 1.15913 0.83119 0.81732 0.67382 0.95273 0.95515 1.18723 0.08690 0.07799 0.40766 1.15934 0.83108 0.83186 0.74819 0.93276 0.89377 1.22062 0.14456 0.05724 0.48000 1.17430 0.81423 0.73513 0.61628 0.91068 0.80203 0.92800 0.08713 0.10487 0.16982 1.17430 0.81422 0.73441 0.61540 0.85729 0.85252 0.93113 0.06519 0.12501 0.17448 1.17434 0.81428 0.73246 0.62208 0.85405 0.86122 0.91339 0.10825 0.12358 0.19563 1.17433 0.81428 0.73255 0.62352 0.89059 0.82735 0.91126 0.14217 0.09013 0.19407 1.17451 0.81444 0.79772 0.13701 0.85232 0.82534 0.79528 0.05417 0.07674 0.16326 1.17438 0.81434 0.75143 0.66363 0.68214 0.97643 0.96738 0.06262 0.19426 0.20344 0.51166 0.26802 0.50962 0.23898 0.50752 0.24234 0.51179 0.26368 0.51081 0.29684 0.51484 0.26849 0.51478 0.26725 0.51085 0.29378 0.50600 0.22276 0.51065 0.25101 0.51388 0.26233 0.51064 0.25040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C H H H H H H H H H H H H -0.317895 -0.307876 -0.149123 -0.299418 -0.342477 -0.343951 -0.399278 -0.400247 0.309224 -0.490045 0.220324 0.251394 0.250146 0.224535 0.192349 0.216665 0.217977 0.195369 0.271241 0.238347 0.223781 0.238956 0.00000 6.84576564e-01 -8.13781475e-01 2.99029063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7400 -2.0684 0.7601 2.8078 -51.8579 -61.6773 -60.0278 5.7514 2.8726 -1.0636 5.9964 -3.8229 -2.1735 5.7514 2.8726 -1.0636 -21.1248 -5.7250 -1.6891 15.4265 -14.1284 16.7801 -3.9206 2.1850 -2.2868 0.5408 -1361.9219 -468.4043 -135.8502 30.2208 41.1811 8.2178 2.5202 -5.0175 3.4722 -337.6641 -287.4006 -104.9167 -10.2140 -1.6672 -5.4691 0 -495.1601454 7.237E-9 4.494E-5 4.4581868,-2.842251,-1.6159358,4.2760355,2.1357215,-0.7907488 C01 [X(C6H12N2O2)] 0.6845766 -0.8137815 0.2990291 @ 0.000078298 -0.000081949 -0.000025678 0.000013124 -0.000071832 -0.000012141 -0.000020102 0.000009435 -0.000006984 0.000069037 0.000002503 -0.000086301 0.000012629 -0.000046204 -0.000007849 0.000036136 0.000058699 -0.000010826 -0.000084721 -0.000089667 0.000065435 -0.000068917 0.000117216 0.000054299 0.000011186 0.000092783 0.000023135 -0.000151501 0.000030206 0.000046825 0.000002526 0.000013444 0.000029348 0.000012916 0.000011844 0.000003047 -0.000011515 -0.000017551 -0.000019159 -0.000016142 -0.000020023 0.000019189 0.000036289 0.000030604 -0.000044640 0.000013533 0.000037433 0.000009552 -0.000010273 -0.000015071 -0.000006664 0.000017588 -0.000012825 -0.000055382 0.000000205 0.000017448 0.000028340 0.000018789 -0.000023361 -0.000018385 0.000022739 -0.000001882 0.000008510 0.000018177 -0.000041250 0.000006331 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,9.1/rA:22OO1NNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000142729 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,9.1/rA:22OO1NNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9096.inp" -scrdir="/scratch/" chk=000142729-Freq.chk nprocshared=4 mem=3GB #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 000142729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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| 0.000159 0.000056 0.032903 0.008301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.002716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.3037883740 124 288 124 39 39 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 0 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,9.1/rA:22OO1NNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351329 0.000000 2.306178 2.350730 0.000000 4.868370 4.945510 2.830419 0.000000 2.742977 3.712171 1.478610 2.464293 0.000000 3.694785 2.857615 1.478337 2.460540 2.499702 0.000000 3.951009 4.686508 2.472280 1.479324 1.544676 2.918907 0.000000 4.648947 4.051623 2.471469 1.480280 2.921864 1.542653 2.458601 0.000000 1.414152 1.262732 1.377281 4.146940 2.533304 2.468207 3.636101 3.589258 0.000000 1.476021 2.715125 3.641536 6.282805 4.218919 4.890900 5.383996 5.913356 2.425027 0.000000 3.420608 4.294891 2.117562 2.738103 1.108790 2.800930 2.171191 3.352152 3.191178 4.850943 0.000000 2.244123 3.893687 2.110913 3.427002 1.099080 3.426176 2.195175 3.895370 2.631722 3.647656 1.799438 0.000000 3.905170 2.370897 2.101794 3.428699 3.421101 1.101561 3.893172 2.199149 2.510379 4.844340 3.789821 4.204765 0.000000 4.266120 3.534449 2.119118 2.737597 2.804702 1.108406 3.351640 2.172718 3.137046 5.479011 2.651032 3.796584 1.801379 0.000000 3.867319 4.637566 2.780853 2.172842 2.173366 3.350231 1.118636 2.765157 3.656125 5.172048 3.083935 2.467832 4.127164 4.051821 0.000000 4.649296 5.679740 3.420953 2.117739 2.174138 3.907393 1.105263 3.407104 4.554277 6.077930 2.456943 2.562817 4.933271 4.151127 1.801696 0.000000 5.651302 4.768313 3.420849 2.118332 3.911601 2.173340 3.406641 1.105017 4.490873 6.872183 4.153663 4.936070 2.571206 2.460010 3.771856 4.224128 0.000000 4.612453 3.951049 2.776871 2.173730 3.348882 2.171893 2.764138 1.118236 3.603293 5.747799 4.048988 4.126002 2.470292 3.084726 2.600008 3.772307 1.801551 0.000000 5.789995 5.868994 3.825411 1.026828 3.381906 3.378813 2.104648 2.106176 5.105612 7.191260 3.633721 4.253286 4.257221 3.633396 2.574506 2.402188 2.403122 2.577355 0.000000 2.131763 2.692491 3.988060 6.511348 4.729758 5.095335 5.684565 5.983140 2.716869 1.103307 5.508010 4.245109 4.890855 5.843122 5.288853 6.469325 6.916956 5.623176 7.359294 0.000000 2.051999 3.786675 4.358033 6.834213 4.616488 5.722958 5.757533 6.660161 3.313915 1.099944 5.212580 3.823192 5.806682 6.268860 5.519757 6.292429 7.672241 6.502470 7.707979 1.815839 0.000000 2.131268 2.692750 3.984423 6.775734 4.718801 5.080424 6.022702 6.302200 2.714638 1.103281 5.171360 4.280368 4.912492 5.522249 5.953756 6.743063 7.169601 6.248781 7.739168 1.795018 1.815766 0.000000 C6H12N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)(4,5)/CRV:6.3,9.1/rA:22OO1NNCCCCC3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7976100 0.8228306 0.6784091 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= 3427 LenP2D= 12186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.02D-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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.950025384198 -494.855620064020 0.094405320179 -495.081144504419 -0.225524440400 -495.101165729920 -0.020021225501 -495.148799168053 -0.047633438133 -495.159528849816 -0.010729681763 -495.160076028580 -0.000547178764 -495.160091695346 -0.000015666766 -495.160094130571 -0.000002435225 -495.160114490344 -0.000020359773 -495.160114301168 0.000000189176 -495.160114704334 -0.000000403166 -495.160114849366 -0.000000145032 -495.160114856974 -0.000000007608 -495.160114857221 -0.000000000247 -495.160114857269 -0.000000000048 -495.160114857282 -0.000000000014 -495.160114857 17 4.928454577280e+02 -2.295911901013e+03 7.386025400534e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31100173. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31098256. 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= 4.80D-15 1.45D-09 XBig12= 1.10D+02 6.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 3.72D+01 2.51D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 8.95D-02 4.63D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 4.74D-05 9.83D-04. 34 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 2.38D-09 5.83D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 1.44D-13 4.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.047 0.328 84.197 -2.858 -0.985 62.281 154.971 9.629 147.691 -11.277 -5.774 99.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT580.200S 2017-07-17T18:12:13.000+02:00 -18.79060 -18.73063 -14.02781 -13.98654 -10.02991 -9.94082 -9.92937 -9.92723 -9.92657 -9.92542 -0.99397 -0.91120 -0.86769 -0.81718 -0.70061 -0.66754 -0.62318 -0.58528 -0.54559 -0.49318 -0.47862 -0.43909 -0.42282 -0.41901 -0.40750 -0.40463 -0.38090 -0.37516 -0.36660 -0.35126 -0.33248 -0.31813 -0.31324 -0.31142 -0.29267 -0.23849 -0.21449 -0.20174 -0.17367 0.00513 0.04405 0.06254 0.08791 0.10280 0.10805 0.11331 0.11740 0.13490 0.14134 0.14824 0.16152 0.16902 0.17331 0.18221 0.18561 0.19255 0.20127 0.20275 0.21485 0.22036 0.22649 0.24704 0.25775 0.27834 0.28890 0.30238 0.31213 0.32515 0.34004 0.34631 0.34780 0.36315 0.39557 0.42640 0.43123 0.44311 0.45517 0.46516 0.51046 0.52277 0.56786 0.58688 0.65511 0.66864 0.73616 0.74048 0.78314 0.79111 0.80551 0.82192 0.84751 0.86014 0.88681 0.91047 0.92283 0.94936 0.96426 1.00903 1.01562 1.05416 1.07410 1.08281 1.10586 1.12073 1.14695 1.16746 1.18314 1.23578 1.29129 1.39288 1.46157 1.46884 1.67381 1.71541 22.35943 22.48424 22.51748 22.55368 22.60819 22.65422 31.48010 31.50494 41.51981 41.56133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C H H H H H H H H H H H H -0.317901 -0.307884 -0.149117 -0.299376 -0.342501 -0.343966 -0.399336 -0.400206 0.309288 -0.490066 0.220332 0.251394 0.250138 0.224525 0.192353 0.216667 0.217963 0.195355 0.271241 0.238351 0.223785 0.238960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.317901 -0.307884 -0.149117 -0.028135 0.129225 0.130696 0.009684 0.013112 0.309288 0.211031 0.00000 -6.70023677e-01 -8.31203706e-01 -2.83689443e-01 1.07047089e+02 3.27890634e-01 8.41971204e+01 -2.85831257e+00 -9.84702192e-01 6.22812243e+01 -16.6361 -0.0012 -0.0007 -0.0005 5.5959 11.7980 51.6751 91.6255 102.0181 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 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