Gaussian 09 GINC-KIMIK2068 CBGUSER 000036217 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.13119999999992 0 1 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,10,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:28N2N2N2N2NNNNNNC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s2;s1s3s4;s11;s3s13;s2s5s7;s4s6s8;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18516.inp" -scrdir="/scratch/" chk=000036217.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 000036217 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 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 11 12 11 15 12 14 12 16 9 15 19 10 16 20 15 21 22 16 23 24 25 26 27 28 13 14 17 18 1.346 1.3466 1.4047 1.3109 1.3467 1.3492 1.3961 1.3151 1.3801 1.3839 1.0147 1.3799 1.3839 1.0148 1.3818 1.014 1.0143 1.3819 1.014 1.0142 1.0191 1.0192 1.019 1.0191 1.3763 1.3798 1.0824 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 15 10 10 16 15 15 21 16 16 23 5 5 25 6 6 27 1 1 2 1 1 3 11 11 14 3 3 13 2 2 5 4 4 6 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 15 14 16 15 19 19 16 20 20 21 22 22 23 24 24 25 26 26 27 28 28 2 13 13 3 4 4 14 17 17 13 18 18 5 7 7 6 8 8 114.6852 118.9747 114.9581 119.3055 118.9828 118.0994 121.1451 118.9816 118.1031 121.146 122.1385 121.0413 116.8196 122.0394 121.0856 116.875 108.4774 108.5111 106.0153 108.4832 108.5181 106.0065 115.7783 124.2851 119.9365 126.9408 116.5527 116.5065 115.3798 122.8888 121.7314 123.7511 115.2971 120.9519 122.9346 126.3327 110.7315 123.2643 126.0006 110.7339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 15 15 11 11 14 14 12 12 16 16 12 12 15 15 19 19 9 9 19 19 16 16 20 20 10 10 20 20 21 21 22 22 23 23 24 24 1 1 2 2 11 11 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 11 11 12 12 11 11 15 15 12 12 14 14 12 12 16 16 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 2 13 3 4 1 13 5 7 1 4 13 18 1 3 6 8 25 26 25 26 2 7 2 7 27 28 27 28 4 8 4 8 2 5 2 5 4 6 4 6 14 17 14 17 3 18 3 18 -179.9103 -0.0032 -0.0181 -179.953 -90.083 90.0056 179.8245 0.2503 0.0139 179.9488 0.012 179.9989 89.937 -90.0048 179.8383 0.2551 -155.1489 90.1023 39.8325 -74.9163 10.7043 -169.6625 175.2517 -5.115 -155.0323 90.2226 39.9347 -74.8104 10.6971 -169.6634 175.2599 -5.1006 0.1016 -179.5163 179.8334 0.2155 -0.2761 -179.9035 179.8199 0.1925 0.0253 -179.9627 179.9287 -0.0592 -0.0299 179.9839 179.9582 -0.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6413 LenP2D= 21174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.76D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00557 0.01047 0.01393 0.01550 0.01641 0.01770 0.01814 0.01874 0.01915 0.01945 0.02118 0.02148 0.02213 0.02314 0.02360 0.02372 0.02381 0.02404 0.02462 0.02792 0.04020 0.04925 0.05995 0.14393 0.14886 0.15156 0.15471 0.15819 0.15938 0.15977 0.15998 0.16006 0.16040 0.16520 0.17120 0.17484 0.18819 0.20691 0.22014 0.22229 0.22555 0.24179 0.24384 0.24923 0.25188 0.25832 0.26250 0.27540 0.35443 0.35685 0.37937 0.39322 0.42682 0.44444 0.44489 0.44574 0.44723 0.45087 0.45184 0.45294 0.45507 0.45827 0.46833 0.47856 0.48305 0.48597 0.48825 0.49060 0.50535 0.52374 0.54320 0.54918 0.55330 0.56288 0.59508 0.63438 1.14331 1.33736 RFO step: Lambda=-1.05185950D-06. 1 2 3 0.00177401 0.00000206 0.00000000 0.00000139 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.61544 2.59839 2.61619 2.55045 2.63068 2.59101 2.61587 2.53868 2.67706 2.63119 1.92551 2.67937 2.63382 1.92541 2.58930 2.00912 1.92595 2.59394 1.99301 1.92461 1.94786 1.94825 1.94826 1.94961 2.71047 2.64005 2.06183 2.07087 2.09010 2.11622 2.04314 2.12929 2.15363 2.01584 2.11241 2.14632 2.01361 2.11132 1.95500 2.14054 2.18757 1.95581 2.14442 2.18137 1.91643 1.91595 1.90195 1.91237 1.90990 1.89748 2.12694 2.08564 2.07060 2.14351 2.01580 2.12387 2.05133 2.09089 2.14097 2.15265 2.02176 2.10877 2.03532 2.18276 2.06511 2.03552 2.19017 2.05749 3.13910 0.00012 0.00052 -3.13862 0.00761 -3.13658 3.13810 -0.00407 0.00002 3.13902 -0.00128 3.14116 -3.12809 0.01592 3.13246 -0.01311 -1.09838 0.99221 2.09773 -2.09487 0.01256 -3.12849 3.09672 -0.04433 -1.19955 0.87938 2.10623 -2.09802 0.02269 -3.11524 2.99117 -0.14675 -0.00157 3.13943 3.12795 -0.01424 0.00215 3.13971 3.08590 -0.05972 -0.00126 3.14026 -3.14032 0.00120 0.00189 -3.14059 -3.13963 0.00107 -0.00004 0.00000 -0.00014 -0.00031 -0.00010 0.00003 -0.00006 -0.00001 0.00011 -0.00002 -0.00003 0.00015 0.00001 -0.00001 0.00007 -0.00019 0.00002 0.00012 -0.00002 -0.00002 0.00007 0.00006 0.00005 0.00007 0.00005 -0.00006 -0.00003 0.00001 -0.00004 -0.00047 -0.00002 -0.00021 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00006 -0.00007 0.00015 -0.00004 -0.00011 0.00004 -0.00001 0.00000 0.00004 0.00005 -0.00001 -0.00020 0.00002 0.00018 0.00005 0.00008 -0.00013 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00017 -0.00029 0.00012 -0.00008 -0.00003 0.00012 0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00003 0.00005 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00005 -0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00005 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00007 0.00004 -0.00020 0.00000 0.00003 -0.00002 -0.00006 0.00018 0.00000 0.00000 0.00015 0.00002 0.00001 0.00010 -0.00034 0.00000 -0.00001 -0.00012 0.00001 0.00005 0.00008 0.00004 0.00007 0.00005 0.00003 0.00001 0.00002 -0.00005 -0.00003 0.00000 -0.00001 -0.00005 -0.00003 0.00006 -0.00003 -0.00004 0.00002 0.00016 0.00009 -0.00026 -0.00006 0.00009 0.00000 -0.00003 0.00002 0.00007 -0.00002 0.00003 0.00008 -0.00008 0.00004 0.00003 0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00011 -0.00006 -0.00004 0.00003 -0.00009 0.00006 0.00016 0.00009 -0.00008 0.00040 -0.00010 -0.00003 0.00042 0.00034 0.00004 -0.00047 -0.00002 0.00002 0.00044 0.00091 -0.00019 0.00001 0.00042 0.00050 0.00077 0.00085 -0.00039 -0.00032 -0.00076 -0.00069 0.00039 0.00050 0.00073 0.00084 -0.00027 -0.00046 -0.00064 -0.00082 0.00038 0.00030 -0.00052 -0.00060 -0.00082 -0.00061 -0.00034 -0.00013 -0.00006 -0.00002 -0.00013 -0.00009 0.00002 -0.00002 -0.00002 -0.00006 0.00002 -0.00008 -0.00027 0.00010 -0.00012 0.00001 0.00007 0.00019 -0.00011 -0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00005 0.00031 0.00002 0.00019 0.00013 -0.00006 0.00003 -0.00001 -0.00001 0.00000 0.00015 -0.00013 -0.00006 0.00002 0.00012 -0.00013 -0.00015 -0.00023 0.00011 0.00006 -0.00007 0.00018 0.00017 -0.00022 -0.00008 0.00006 0.00000 0.00083 -0.00035 -0.00055 0.00033 0.00002 0.00030 0.00034 0.00037 0.00038 -0.00010 -0.00019 0.00030 0.00006 0.00014 -0.00020 -0.00001 0.00010 -0.00009 0.00016 -0.00002 -0.00014 0.00007 -0.00027 0.00019 -0.00039 0.00025 0.00013 0.00120 -0.00098 -0.00059 0.00005 -0.00217 -0.00002 0.00053 0.00002 0.00125 0.00058 -0.00035 -0.00064 -0.00021 0.00043 -0.00153 -0.00197 0.00015 0.00073 -0.00180 -0.00122 -0.00074 -0.00027 0.00132 0.00179 -0.00035 0.00054 -0.00117 -0.00028 0.00212 0.00252 0.00302 0.00342 0.00151 0.00100 0.00057 0.00006 0.00239 0.00195 0.00110 0.00067 0.00178 0.00147 -0.00032 -0.00063 -0.00113 -0.00082 -0.00081 -0.00050 -0.00002 -0.00001 -0.00023 -0.00010 -0.00012 0.00004 0.00005 0.00012 0.00007 -0.00001 -0.00003 0.00013 0.00007 0.00001 0.00005 -0.00004 0.00002 0.00018 0.00001 -0.00005 0.00008 0.00006 0.00003 0.00007 0.00020 -0.00010 -0.00006 0.00003 0.00008 -0.00016 -0.00015 -0.00024 0.00006 0.00002 -0.00001 0.00014 0.00013 -0.00020 0.00008 0.00015 -0.00026 0.00077 -0.00027 -0.00055 0.00030 0.00004 0.00037 0.00031 0.00040 0.00047 -0.00018 -0.00015 0.00033 0.00009 0.00010 -0.00019 -0.00002 0.00009 -0.00007 0.00015 -0.00003 -0.00011 0.00018 -0.00033 0.00015 -0.00036 0.00017 0.00019 0.00136 -0.00089 -0.00067 0.00045 -0.00227 -0.00004 0.00094 0.00036 0.00130 0.00011 -0.00037 -0.00062 0.00023 0.00134 -0.00173 -0.00195 0.00057 0.00124 -0.00102 -0.00036 -0.00113 -0.00059 0.00055 0.00110 0.00004 0.00104 -0.00044 0.00056 0.00184 0.00205 0.00239 0.00259 0.00189 0.00130 0.00006 -0.00054 0.00157 0.00134 0.00077 0.00054 0.00172 0.00145 -0.00045 -0.00072 -0.00110 -0.00084 -0.00083 -0.00056 2.61542 2.59838 2.61596 2.55035 2.63057 2.59105 2.61592 2.53881 2.67713 2.63118 1.92548 2.67951 2.63389 1.92541 2.58935 2.00908 1.92597 2.59413 1.99302 1.92457 1.94795 1.94831 1.94829 1.94968 2.71068 2.63995 2.06177 2.07090 2.09017 2.11606 2.04299 2.12905 2.15369 2.01586 2.11240 2.14647 2.01374 2.11112 1.95508 2.14070 2.18731 1.95658 2.14415 2.18082 1.91673 1.91598 1.90232 1.91268 1.91030 1.89795 2.12676 2.08550 2.07093 2.14360 2.01590 2.12368 2.05131 2.09098 2.14090 2.15280 2.02173 2.10866 2.03550 2.18243 2.06526 2.03516 2.19034 2.05768 3.14046 -0.00076 -0.00014 -3.13817 0.00534 -3.13662 3.13905 -0.00371 0.00132 3.13913 -0.00164 3.14054 -3.12785 0.01726 3.13074 -0.01507 -1.09781 0.99344 2.09670 -2.09523 0.01143 -3.12908 3.09728 -0.04323 -1.19951 0.88042 2.10579 -2.09747 0.02453 -3.11318 2.99356 -0.14416 0.00032 3.14072 3.12801 -0.01477 0.00371 3.14105 3.08667 -0.05919 0.00046 -3.14147 -3.14077 0.00048 0.00078 -3.14143 -3.14046 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000469 0.000086 0.008877 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.129313e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 11 12 11 15 12 14 12 16 9 15 19 10 16 20 15 21 22 16 23 24 25 26 27 28 13 14 17 18 1.384 1.375 1.3844 1.3496 1.3921 1.3711 1.3843 1.3434 1.4166 1.3924 1.0189 1.4179 1.3938 1.0189 1.3702 1.0632 1.0192 1.3727 1.0547 1.0185 1.0308 1.031 1.031 1.0317 1.4343 1.3971 1.0911 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 11 11 12 12 9 9 15 10 10 16 15 15 21 16 16 23 5 5 25 6 6 27 1 1 2 1 1 3 11 11 14 3 3 13 2 2 5 4 4 6 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 15 14 16 15 19 19 16 20 20 21 22 22 23 24 24 25 26 26 27 28 28 2 13 13 3 4 4 14 17 17 13 18 18 5 7 7 6 8 8 119.7537 121.2504 117.0633 121.9996 123.394 115.499 121.0322 122.9753 115.3713 120.9697 112.0134 122.644 125.3386 112.0598 122.8659 124.9832 109.8035 109.7756 108.974 109.5705 109.4294 108.7177 121.8648 119.4985 118.6366 122.8139 115.497 121.6889 117.5326 119.7989 122.6685 123.3379 115.8385 120.8235 116.6151 125.0627 118.3221 116.6269 125.4875 117.8852 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 12 11 11 15 15 11 11 14 14 12 12 16 16 12 12 15 15 19 19 9 9 19 19 16 16 20 20 10 10 20 20 21 21 22 22 23 23 24 24 1 1 2 2 11 11 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 11 11 12 12 11 11 15 15 12 12 14 14 12 12 16 16 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 2 13 3 4 1 13 5 7 1 4 13 18 1 3 6 8 25 26 25 26 2 7 2 7 27 28 27 28 4 8 4 8 2 5 2 5 4 6 4 6 14 17 14 17 3 18 3 179.8569 0.0071 0.0301 -179.8299 0.436 -179.7129 179.8001 -0.2334 0.0013 179.8528 -0.0731 179.9753 -179.2262 0.9121 179.477 -0.7513 -62.9328 56.8492 120.1908 -120.0271 0.7195 -179.2493 177.4291 -2.5397 -68.7292 50.3846 120.6783 -120.2079 1.2998 -178.4899 171.3814 -8.4083 -0.09 179.876 179.2184 -0.8156 0.123 179.8921 176.809 -3.4219 -0.0723 -180.0763 -179.927 0.069 0.1081 -179.9425 -179.8878 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.13119999999992 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,10,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:28N2N2N2N2NNNNNNC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s2;s1s3s4;s11;s3s13;s2s5s7;s4s6s8;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330132 0.000000 2.409762 4.126249 0.000000 2.333068 4.663199 2.332576 0.000000 4.365101 2.367771 6.266573 6.588407 0.000000 4.379300 6.600973 4.377218 2.375121 8.120224 0.000000 3.380916 2.402968 4.826335 5.289464 2.275559 6.628308 0.000000 3.389640 5.297848 3.386754 2.403245 6.626096 2.275758 4.770951 0.000000 4.966558 2.775728 6.898305 7.248271 1.380075 8.949631 3.557717 7.653798 0.000000 4.873922 7.114359 4.979523 2.784212 8.741464 1.379871 7.513495 3.557713 9.409979 0.000000 1.346001 1.404725 2.722086 3.539085 3.639006 5.630635 2.812468 4.329565 4.176929 6.190220 0.000000 1.346629 3.541114 1.346735 1.396069 5.621077 3.639004 4.324993 2.812459 6.261954 4.176780 2.266958 0.000000 2.406903 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15973 0.83024 0.89178 0.71741 0.92570 1.11979 0.90765 -0.17100 0.29494 0.26525 1.15951 0.83061 0.86059 0.73464 0.96858 0.97708 1.04885 0.05308 0.17394 0.25757 1.15972 0.83032 0.89127 0.70938 1.10862 0.96098 0.88162 0.18001 -0.00993 0.25124 1.15949 0.83065 0.86357 0.69853 0.96919 0.97760 1.05199 0.05835 0.13989 0.26630 1.15901 0.83135 0.81933 0.68262 1.00393 1.17564 0.95776 0.22558 0.41076 0.14932 1.15901 0.83135 0.81944 0.68141 1.06019 1.15195 0.92548 0.28138 0.37924 0.12670 1.15901 0.83143 0.81586 0.71562 1.05636 1.14043 0.97579 0.31946 0.43679 0.21126 1.15901 0.83143 0.81639 0.71479 1.04785 1.14964 0.97510 0.31514 0.44345 0.20524 1.15947 0.83087 0.86332 0.79025 1.01554 0.98643 1.02957 0.26640 0.15371 0.34860 1.15947 0.83087 0.86335 0.79026 0.96123 1.14843 0.92192 0.15381 0.40030 0.21395 1.17435 0.81399 0.77712 0.33266 0.87249 0.92709 0.78654 -0.10573 0.15823 0.23125 1.17433 0.81412 0.77871 0.37464 0.89043 0.88994 0.79545 0.11821 0.19975 0.25804 1.17423 0.81413 0.74899 0.45624 0.94608 0.90811 0.83108 0.14767 0.05605 0.23577 1.17441 0.81410 0.77363 0.45216 0.90104 0.93369 0.76620 0.11740 0.16930 0.21343 1.17440 0.81451 0.77912 0.17637 0.84003 0.84598 0.85440 0.04463 0.09367 0.11927 1.17441 0.81452 0.78019 0.16764 0.84337 0.84073 0.85216 0.02137 0.11187 0.10904 0.51454 0.23018 0.52321 0.23175 0.50479 0.22268 0.50495 0.22405 0.49136 0.17140 0.49841 0.21003 0.49269 0.17100 0.49898 0.21264 0.51130 0.21671 0.51175 0.22051 0.51191 0.21922 0.51115 0.21785 3.2257 6.3058 -8.6904 11.2112 -45.0159 -81.6322 -89.9367 -12.9456 -2.7962 -5.2995 27.1790 -9.4373 -17.7417 -12.9456 -2.7962 -5.2995 78.8103 10.2205 -27.5955 -1.0706 167.7818 -43.3653 -7.7996 16.5884 -2.2088 -9.0344 -2615.8844 -964.8753 -436.2263 -107.0527 13.6888 -49.3459 26.1630 -6.9416 -44.2348 -613.5143 -819.0454 -222.0183 -15.0959 -28.3594 -11.3494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.13119999999992 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,10,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:28N2N2N2N2NNNNNNC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s2;s1s3s4;s11;s3s13;s2s5s7;s4s6s8;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419763 0.000000 2.429648 4.200561 0.000000 2.333556 4.753055 2.424595 0.000000 4.205212 2.333228 6.385747 6.355165 0.000000 4.655359 7.070356 4.218783 2.329303 8.525274 0.000000 2.578756 2.413230 5.007364 4.280780 2.371997 6.290572 0.000000 4.241159 6.502958 2.606597 2.414534 8.445868 2.369875 6.577553 0.000000 5.074767 2.776850 6.970712 7.357004 1.416637 9.613679 3.697459 9.259391 0.000000 4.835976 7.142921 5.078232 2.767714 8.240852 1.417863 5.895166 3.695121 9.457385 0.000000 1.384029 1.384429 2.816438 3.615386 3.625175 5.941443 2.855670 5.159673 4.158864 6.210534 0.000000 1.375010 3.665977 1.392098 1.384258 5.577772 3.626882 3.858705 2.874401 6.397522 4.148273 2.386432 0.000000 2.434704 2.424302 2.436619 4.156087 4.753387 6.359555 4.287823 5.037865 4.955765 6.910618 1.434321 2.773207 0.000000 2.761823 3.680908 1.371101 3.644030 6.003619 5.582119 5.132822 3.903406 6.322921 6.377190 2.421072 2.356838 1.397056 0.000000 2.815342 1.349640 5.051152 4.977077 1.392367 7.181138 1.370197 7.054726 2.473221 6.984401 2.382609 4.189435 3.674914 4.803198 0.000000 3.590477 5.995456 2.827853 1.343414 7.688998 1.393757 5.619952 1.372656 8.656799 2.470637 4.766166 2.385753 5.033510 4.194622 6.305800 0.000000 3.419614 2.653626 3.429991 5.246697 4.828062 7.444542 4.884377 6.033508 4.710387 7.998442 2.191607 3.864197 1.091072 2.188094 4.001870 6.108386 0.000000 3.856885 4.589338 2.095361 4.514216 6.921951 6.219884 6.205852 4.242088 7.094330 7.162279 3.430723 3.334020 2.172924 1.095858 5.791497 4.830433 2.547604 0.000000 4.847042 3.268798 7.150438 6.829896 1.018934 8.880012 2.589619 9.044485 2.070722 8.437833 4.475281 6.215947 5.690347 6.887962 2.107054 8.173262 5.827061 7.844816 0.000000 5.592861 8.012295 4.861545 3.260563 9.525326 1.018881 7.301809 2.586891 10.593654 2.070375 6.836769 4.475685 7.135108 6.231051 8.173782 2.107646 8.205054 6.744602 9.890550 0.000000 1.700014 2.546817 4.099402 3.217779 3.285044 5.264919 1.063179 5.524208 4.495314 4.969036 2.423829 2.864613 3.816592 4.422633 2.024808 4.557696 4.603727 5.516969 3.631126 6.272924 0.000000 3.512763 3.334263 5.935913 4.929235 2.606612 6.729713 1.019166 7.304496 4.021945 6.130550 3.874614 4.713554 5.306148 6.135809 2.103019 6.236535 5.878651 7.214380 2.408557 7.739396 1.850006 0.000000 3.805014 5.873064 1.740965 2.551301 7.962667 3.277304 6.309008 1.054658 8.649848 4.488098 4.494450 2.453920 4.158915 2.930677 6.589899 2.020869 5.101239 3.192377 8.650075 3.619555 5.296481 7.135369 0.000000 5.256501 7.516080 3.540804 3.333949 9.460048 2.605286 7.561340 1.018461 10.275245 4.021674 6.166884 3.891597 5.975908 4.768834 8.068460 2.106837 6.936640 4.955818 10.047971 2.412706 6.503037 8.257994 1.838815 0.000000 5.108915 2.782641 6.832872 7.405715 2.014638 9.683428 4.039764 9.188507 1.030766 9.614964 4.088141 6.373082 4.725613 6.096025 2.770914 8.669080 4.384337 6.801696 2.746492 10.653848 4.728637 4.466591 8.529385 10.191107 0.000000 5.045737 2.716065 6.760150 7.343045 2.014460 9.626627 4.009792 9.122057 1.030970 9.559499 4.018486 6.306054 4.650514 6.021015 2.732977 8.606972 4.309739 6.726346 2.745555 10.576389 4.684806 4.457784 8.459262 10.133679 1.678219 0.000000 4.682111 6.898886 5.166907 2.840262 7.882477 2.013093 5.542430 4.060005 9.122560 1.030976 6.046951 4.143542 6.832839 6.405604 6.664445 2.801092 7.904919 7.240522 8.044825 2.746410 4.665111 5.725841 4.758353 4.462788 9.221294 9.328856 0.000000 4.439262 6.653718 4.975157 2.627681 7.648076 2.011941 5.309890 3.975240 8.880839 1.031691 5.806123 3.923218 6.605640 6.201195 6.424151 2.685437 7.676383 7.051847 7.813186 2.743173 4.423874 5.514944 4.632390 4.450532 9.132820 8.936421 1.676293 0.000000 1.0278771 0.2511489 0.2022926 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= 177 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6381 LenP2D= 20996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.902257271468 -781.859686545433 0.042570726036 -782.110252849500 -0.250566304067 -782.140907313219 -0.030654463719 -782.233404298010 -0.092496984791 -782.235881454815 -0.002477156805 -782.236206198784 -0.000324743969 -782.236265698202 -0.000059499418 -782.236286349689 -0.000020651487 -782.236246685392 0.000039664297 -782.236246701235 -0.000000015843 -782.236246948430 -0.000000247195 -782.236247011364 -0.000000062935 -782.236247036280 -0.000000024915 -782.236247037772 -0.000000001492 -782.236247037938 -0.000000000166 -782.236247037947 -0.000000000009 -782.236247037960 -0.000000000013 -782.236247038 18 7.798887924590e+02 -3.991612434201e+03 1.347761157753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26907678e+00 2.48088663e+00 -3.41904947e+00 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 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000100752 0.010202075 0.004196876 0.010784388 0.001310833 -0.008277889 -0.009414431 -0.020804116 -0.007387104 -0.010905876 0.012933488 -0.009508092 -0.008600437 0.005412661 -0.006276356 0.001889904 -0.006411690 -0.010106000 -0.008777623 0.000123817 -0.020388678 0.010121606 0.002126464 -0.019105094 0.024733778 0.001777473 0.014072389 -0.017619816 0.013213207 0.018615400 0.036194860 0.040920379 0.015348776 -0.032331114 0.019171616 0.006587849 0.008830081 -0.027508950 -0.008555733 -0.010203645 -0.021875589 -0.006326002 -0.007426648 -0.000490771 0.010393822 0.004827819 -0.013647262 0.010413841 0.006058161 -0.001195668 0.000077456 0.000005700 -0.008193736 -0.003534259 -0.002407752 0.000560279 -0.011776617 0.004682729 0.003563948 -0.010508652 -0.001174161 -0.001106995 0.004545390 0.000192697 0.001538149 -0.002116337 -0.000621721 -0.002815605 0.003833614 -0.000648828 0.000928223 -0.002420345 -0.002354119 0.011647063 0.012819266 0.007157534 -0.017549292 0.005853116 -0.012697818 -0.011396728 0.003819291 0.009805485 0.007566728 0.015710070 0.040920379 0.012306044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.338882533972 -782.338919460918 -0.000036926946 -782.338918404995 0.000001055924 -782.338845007625 0.000073397370 -782.338844845856 0.000000161770 -782.338845209086 -0.000000363230 -782.338845278512 -0.000000069427 -782.338845285494 -0.000000006982 -782.338845285624 -0.000000000130 -782.338845285671 -0.000000000047 -782.338845285672 -0.000000000002 -782.338845286 11 7.789154024701e+02 -3.965685754747e+03 1.335193981719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.045388 -14.044121 -14.014623 -14.013403 -14.002273 -14.000473 -13.987830 -13.983094 -13.968500 -13.966442 -10.008756 -10.008687 -9.985072 -9.966608 -9.934807 -9.894087 -0.930476 -0.928068 -0.898101 -0.863306 -0.846140 -0.808525 -0.792765 -0.769736 -0.721586 -0.718892 -0.688123 -0.604033 -0.600129 -0.555745 -0.533836 -0.507697 -0.502700 -0.497212 -0.476963 -0.454177 -0.453165 -0.452404 -0.448095 -0.431111 -0.429471 -0.413222 -0.387115 -0.386225 -0.361316 -0.359233 -0.337983 -0.281134 -0.266529 -0.249105 -0.221864 -0.220111 -0.216538 -0.213549 -0.204810 -0.199192 -0.197819 -0.191673 -0.177935 -0.055717 -0.047203 0.017300 0.046403 0.046765 0.051743 0.068204 0.069950 0.095621 0.098145 0.109479 0.116697 0.123474 0.130879 0.146791 0.150685 0.151127 0.157490 0.175775 0.192609 0.196674 0.210060 0.214404 0.232995 0.253515 0.257806 0.274921 0.283664 0.289512 0.291492 0.297075 0.304492 0.310042 0.329750 0.332316 0.343922 0.359312 0.364317 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1.962960 2.022768 2.011803 2.106515 2.013122 2.013612 1.806517 1.763661 1.752912 1.625341 1.728838 1.516944 1.534684 1.601638 1.597769 1.306362 1.550292 1.326172 1.531717 1.678208 1.611802 1.648102 1.624329 1.164697 1.281944 1.462860 1.314657 1.427399 1.328962 1.988999 1.757961 1.776106 1.778399 1.788805 1.942591 1.946089 1.935837 1.777418 1.645141 1.808516 1.749279 2.001766 1.524660 1.544756 2.150863 1.377912 1.397346 1.523063 1.517683 2.144030 1.674535 2.010637 1.511557 1.492306 1.420179 1.362676 1.666407 2.347630 1.983703 1.860941 1.652861 1.820845 1.706167 1.227662 1.810105 1.826716 1.472857 1.284152 1.872803 1.398029 1.369297 1.314947 1.488373 1.639420 1.848003 1.655061 2.520240 1.451569 1.446503 2.642265 2.191881 2.393809 2.345713 2.178825 1.680099 2.662150 2.372730 2.155689 2.914385 2.056387 2.005115 2.203873 2.734402 2.233171 2.675262 2.144694 2.271319 2.420210 2.494546 1.905052 2.760885 1.975179 2.830361 2.045780 2.408405 2.133587 2.237294 2.309383 2.365799 2.235464 2.459126 2.181204 2.453663 2.372991 2.728136 2.863961 2.785274 2.835433 2.871842 2.867831 2.871837 2.835072 2.771096 2.747140 2.811629 3.058151 3.258188 3.084786 2.726699 2.740129 2.613624 2.552637 2.791437 2.529402 2.906591 2.708684 2.796505 3.275352 3.367462 3.762918 3.528544 3.582663 3.851144 3.891959 3.597574 3.748188 3.836773 4.213866 57.402195 57.397698 57.401486 57.397801 57.399336 57.389826 80.091389 80.092191 80.056744 80.055707 80.071034 80.071280 80.071786 80.069046 80.071960 80.070353 7.789154024701D+02 PT3527.500S Fri May 5 04:45:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N N N N N N N C C C C C C H H H H H H H H H H H H 0.058513 -0.064434 0.036773 -0.015557 -0.415292 -0.416140 -0.662005 -0.658046 -0.444157 -0.443593 0.032003 -0.293620 -0.318343 -0.315364 0.257616 0.284707 0.255281 0.245042 0.272532 0.270996 0.337246 0.291554 0.336306 0.288381 0.271996 0.267735 0.268873 0.270997 0.00000 -14.00047 -13.98783 -13.98309 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04539 -14.04412 -14.01462 -14.01340 -14.00227 -14.00047 -13.98783 -13.98309 -13.96850 -13.96644 -10.00876 -10.00869 -9.98507 -9.96661 -9.93481 -9.89409 -0.93048 -0.92807 -0.89810 -0.86331 -0.84614 -0.80853 -0.79276 -0.76974 -0.72159 -0.71889 -0.68812 -0.60403 -0.60013 -0.55575 -0.53384 -0.50770 -0.50270 -0.49721 -0.47696 -0.45418 -0.45316 -0.45240 -0.44809 -0.43111 -0.42947 -0.41322 -0.38712 -0.38622 -0.36132 -0.35923 -0.33798 -0.28113 -0.26653 -0.24910 -0.22186 -0.22011 -0.21654 -0.21355 -0.20481 -0.19919 -0.19782 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15960 0.83049 0.86382 0.76496 0.92265 1.12213 0.92830 -0.05425 0.35609 0.34875 1.15956 0.83053 0.86640 0.70676 1.02923 0.98677 0.97187 0.20604 0.07434 0.34273 1.15964 0.83052 0.86814 0.75484 1.10256 0.93429 0.92578 0.32114 -0.01509 0.35215 1.15954 0.83058 0.86761 0.68387 0.90008 1.11324 0.98128 -0.11045 0.35084 0.35102 1.15909 0.83131 0.81985 0.69258 0.91316 0.95197 1.24026 0.14155 0.14615 0.49014 1.15910 0.83130 0.82030 0.69460 0.98301 0.88908 1.23156 0.16493 0.13351 0.48210 1.15914 0.83122 0.82619 0.74526 1.02515 0.96015 1.15268 0.27281 0.16362 0.51426 1.15912 0.83126 0.82454 0.74065 1.00196 0.97963 1.16194 0.21148 0.21192 0.52362 1.15944 0.83100 0.85318 0.77111 1.07124 0.97136 0.98317 0.43554 0.22436 0.19905 1.15945 0.83098 0.85395 0.77298 1.15896 0.88540 0.97898 0.40747 0.25391 0.19797 1.17447 0.81413 0.78047 0.29612 0.85375 0.91835 0.76590 0.01928 -0.01514 0.19786 1.17444 0.81432 0.78284 0.30381 0.88250 0.86149 0.78751 0.01726 0.18852 0.20095 1.17432 0.81417 0.75133 0.50949 0.93040 0.90619 0.80277 0.07850 0.09204 0.24974 1.17445 0.81415 0.77124 0.45900 0.89830 0.93211 0.74669 0.10456 0.12977 0.22336 1.17447 0.81440 0.78610 0.18984 0.84780 0.88914 0.78217 0.00022 0.11921 0.16808 1.17446 0.81442 0.78530 0.18469 0.89301 0.84532 0.78363 0.05059 0.05068 0.17274 0.51054 0.24154 0.51775 0.24359 0.49543 0.19392 0.49566 0.19503 0.43693 0.11092 0.49497 0.21880 0.44325 0.13944 0.49479 0.21549 0.49815 0.20095 0.49740 0.20062 0.49893 0.20193 0.49629 0.20006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N N N N N N N C C C C C C H H H H H H H H H H H H -0.242532 -0.174229 -0.233954 -0.127623 -0.386062 -0.389488 -0.650470 -0.646115 -0.499453 -0.500050 0.194807 -0.013631 -0.308933 -0.253626 0.228582 0.245167 0.247916 0.238666 0.310643 0.309315 0.452157 0.286223 0.417307 0.289715 0.300905 0.301975 0.299141 0.303647 0.00000 -5.22634076e-01 2.38794310e-01 4.47596457e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3284 0.6070 0.1138 1.4649 -78.5966 -80.6122 -95.1027 10.4445 3.5765 3.8220 6.1739 4.1583 -10.3322 10.4445 3.5765 3.8220 -160.8142 -36.4034 77.3306 42.0060 -52.5540 2.6174 -8.7983 -12.0801 29.2912 -2.5222 -4862.4148 -1174.6545 -235.0139 117.8398 -177.9609 195.9207 -21.9785 -263.7673 -92.4676 -1042.6784 -834.9879 -260.0231 10.3159 -76.1578 -17.2958 0 -782.3388453 5.491E-9 8.592E-5 4.5901419,3.0915889,-7.6817307,7.7652394,2.6590128,2.8415349 C01 [X(C6H12N10)] -0.5226341 0.2387943 0.0447596 @ 0.000085169 0.000050813 0.000051639 -0.000067503 0.000207523 0.000117384 -0.000087202 0.000123858 -0.000031464 0.000019883 0.000068151 -0.000113911 -0.000103632 0.000136292 -0.000099227 0.000006850 -0.000043001 -0.000008688 -0.000234605 -0.000173297 -0.000120491 0.000168107 -0.000045826 -0.000034369 0.000058534 -0.000020855 0.000055678 0.000025037 0.000049378 0.000013916 0.000094776 0.000106142 -0.000215086 -0.000005248 -0.000099493 0.000169696 -0.000062390 -0.000109568 0.000028855 0.000094443 0.000046325 -0.000000239 0.000101232 -0.000271465 0.000029865 -0.000119962 -0.000018455 0.000040842 -0.000032778 0.000010493 0.000029088 -0.000000328 -0.000007192 -0.000016644 0.000000199 -0.000026439 0.000016400 0.000001037 -0.000031664 0.000036130 0.000151134 0.000094861 0.000084658 -0.000065419 0.000038443 0.000012135 -0.000103205 -0.000082933 -0.000009409 0.000027106 -0.000028332 -0.000021159 0.000011559 -0.000045429 0.000050555 0.000009279 -0.000007266 -0.000060716 0.000004248 0.000028085 0.000046565 0.000023678 0.000050850 -0.000052002 212.13119999999992 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,10,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:28N2N2N2N2NNNNNNC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s2;s1s3s4;s11;s3s13;s2s5s7;s4s6s8;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000036217 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H12N10)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.13119999999992 0 1 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,10,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:28N2N2N2N2NNNNNNC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s2;s1s3s4;s11;s3s13;s2s5s7;s4s6s8;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23154.inp" -scrdir="/scratch/" chk=000036217-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 000036217 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 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 2 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 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| 0.000266 0.000100 0.116644 0.031014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.2374979623 184 432 184 59 59 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.13119999999992 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,10,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:28N2N2N2N2NNNNNNC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s2;s1s3s4;s11;s3s13;s2s5s7;s4s6s8;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419763 0.000000 2.429648 4.200561 0.000000 2.333556 4.753055 2.424596 0.000000 4.205212 2.333228 6.385747 6.355164 0.000000 4.655359 7.070355 4.218783 2.329303 8.525273 0.000000 2.578756 2.413230 5.007364 4.280780 2.371997 6.290572 0.000000 4.241159 6.502958 2.606597 2.414534 8.445867 2.369875 6.577553 0.000000 5.074768 2.776850 6.970712 7.357005 1.416638 9.613680 3.697460 9.259391 0.000000 4.835976 7.142921 5.078232 2.767715 8.240851 1.417863 5.895166 3.695121 9.457386 0.000000 1.384029 1.384429 2.816439 3.615386 3.625175 5.941443 2.855670 5.159673 4.158864 6.210534 0.000000 1.375010 3.665977 1.392098 1.384258 5.577772 3.626882 3.858705 2.874402 6.397522 4.148274 2.386432 0.000000 2.434704 2.424303 2.436619 4.156087 4.753387 6.359555 4.287823 5.037865 4.955765 6.910618 1.434321 2.773207 0.000000 2.761824 3.680909 1.371102 3.644030 6.003619 5.582119 5.132822 3.903407 6.322922 6.377191 2.421073 2.356838 1.397056 0.000000 2.815342 1.349639 5.051152 4.977077 1.392367 7.181138 1.370197 7.054726 2.473222 6.984401 2.382609 4.189435 3.674914 4.803198 0.000000 3.590477 5.995456 2.827853 1.343414 7.688998 1.393756 5.619952 1.372656 8.656799 2.470637 4.766166 2.385754 5.033510 4.194622 6.305799 0.000000 3.419614 2.653626 3.429991 5.246697 4.828062 7.444542 4.884378 6.033508 4.710387 7.998442 2.191607 3.864197 1.091073 2.188094 4.001870 6.108386 0.000000 3.856885 4.589339 2.095362 4.514216 6.921951 6.219884 6.205853 4.242088 7.094331 7.162279 3.430724 3.334020 2.172924 1.095858 5.791497 4.830433 2.547605 0.000000 4.847042 3.268797 7.150438 6.829895 1.018933 8.880012 2.589619 9.044485 2.070722 8.437833 4.475280 6.215946 5.690347 6.887962 2.107054 8.173261 5.827061 7.844816 0.000000 5.592861 8.012295 4.861545 3.260564 9.525326 1.018882 7.301810 2.586892 10.593655 2.070375 6.836769 4.475686 7.135109 6.231051 8.173782 2.107647 8.205055 6.744603 9.890550 0.000000 1.700014 2.546817 4.099402 3.217778 3.285044 5.264918 1.063179 5.524207 4.495314 4.969036 2.423829 2.864612 3.816592 4.422633 2.024808 4.557695 4.603727 5.516968 3.631126 6.272924 0.000000 3.512763 3.334263 5.935913 4.929234 2.606612 6.729712 1.019166 7.304495 4.021945 6.130550 3.874613 4.713554 5.306148 6.135809 2.103019 6.236535 5.878651 7.214380 2.408557 7.739396 1.850006 0.000000 3.805014 5.873064 1.740965 2.551301 7.962666 3.277304 6.309008 1.054658 8.649848 4.488099 4.494450 2.453920 4.158915 2.930677 6.589899 2.020869 5.101239 3.192377 8.650075 3.619556 5.296480 7.135369 0.000000 5.256501 7.516080 3.540804 3.333950 9.460048 2.605286 7.561341 1.018462 10.275245 4.021674 6.166884 3.891597 5.975909 4.768835 8.068460 2.106838 6.936640 4.955818 10.047971 2.412706 6.503036 8.257993 1.838815 0.000000 5.108915 2.782640 6.832872 7.405715 2.014639 9.683428 4.039764 9.188507 1.030765 9.614964 4.088140 6.373081 4.725612 6.096025 2.770914 8.669080 4.384337 6.801696 2.746492 10.653848 4.728637 4.466591 8.529384 10.191106 0.000000 5.045736 2.716065 6.760149 7.343044 2.014461 9.626627 4.009792 9.122057 1.030970 9.559498 4.018485 6.306053 4.650514 6.021014 2.732977 8.606971 4.309738 6.726346 2.745555 10.576389 4.684806 4.457784 8.459261 10.133679 1.678219 0.000000 4.682111 6.898886 5.166907 2.840262 7.882476 2.013093 5.542430 4.060005 9.122561 1.030976 6.046951 4.143543 6.832839 6.405604 6.664445 2.801092 7.904919 7.240522 8.044824 2.746410 4.665111 5.725841 4.758354 4.462789 9.221294 9.328855 0.000000 4.439262 6.653718 4.975157 2.627680 7.648075 2.011940 5.309890 3.975240 8.880839 1.031691 5.806122 3.923218 6.605640 6.201195 6.424150 2.685437 7.676383 7.051847 7.813185 2.743173 4.423873 5.514944 4.632390 4.450532 9.132819 8.936420 1.676293 0.000000 C6H12N10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.13119999999992 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,10,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2,13.2,14.2/rA:28N2N2N2N2NNNNNNC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s2;s1s3s4;s11;s3s13;s2s5s7;s4s6s8;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0278770 0.2511489 0.2022926 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= 7260 NPrTT= 37500 LenC2= 6381 LenP2D= 20996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -782.065951474390 -782.082824117801 -0.016872643411 -782.303667748969 -0.220843631168 -782.317517539355 -0.013849790386 -782.337102979980 -0.019585440624 -782.338633049252 -0.001530069273 -782.338856059838 -0.000223010585 -782.338865232656 -0.000009172818 -782.338869293683 -0.000004061027 -782.338858558738 0.000010734944 -782.338858489876 0.000000068862 -782.338858752224 -0.000000262348 -782.338858809699 -0.000000057475 -782.338858820818 -0.000000011118 -782.338858821202 -0.000000000384 -782.338858821255 -0.000000000054 -782.338858821255 0.000000000000 -782.338858821 17 7.789153262184e+02 -3.965685352276e+03 1.335193669274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 6.12D+02 1.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.38D+02 2.69D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 5.16D-01 7.82D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 2.33D-04 1.27D-03. 62 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 4.61D-08 2.47D-05. 13 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 4.55D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 7.27D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.551 5.400 169.594 0.238 -0.537 65.489 451.879 17.145 343.839 0.482 -1.222 99.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.800S Fri May 5 04:50:30 2017 -14.04538 -14.04413 -14.01462 -14.01341 -14.00227 -14.00047 -13.98783 -13.98310 -13.96850 -13.96645 -10.00875 -10.00870 -9.98508 -9.96662 -9.93481 -9.89409 -0.93048 -0.92807 -0.89810 -0.86331 -0.84614 -0.80853 -0.79277 -0.76974 -0.72159 -0.71889 -0.68813 -0.60404 -0.60013 -0.55575 -0.53384 -0.50770 -0.50270 -0.49721 -0.47696 -0.45418 -0.45317 -0.45241 -0.44810 -0.43111 -0.42947 -0.41323 -0.38712 -0.38623 -0.36132 -0.35924 -0.33798 -0.28113 -0.26653 -0.24911 -0.22187 -0.22011 -0.21654 -0.21355 -0.20481 -0.19920 -0.19782 -0.19168 -0.17794 -0.05572 -0.04721 0.01729 0.04640 0.04676 0.05173 0.06821 0.06995 0.09562 0.09814 0.10945 0.11670 0.12347 0.13086 0.14679 0.15068 0.15113 0.15747 0.17576 0.19260 0.19666 0.21000 0.21437 0.23293 0.25329 0.25775 0.27488 0.28357 0.28941 0.29139 0.29702 0.30439 0.30994 0.32978 0.33224 0.34391 0.35928 0.36428 0.37055 0.37334 0.38977 0.40257 0.41051 0.42214 0.43633 0.43815 0.43978 0.44859 0.46275 0.46373 0.46965 0.47919 0.48050 0.49243 0.49801 0.50807 0.51776 0.52436 0.53036 0.55523 0.57155 0.57863 0.58407 0.59323 0.61641 0.62372 0.64269 0.64666 0.68135 0.68905 0.69150 0.71635 0.72218 0.73999 0.75823 0.79782 0.82329 0.82554 0.85209 0.87400 0.88457 0.89693 0.91064 0.93580 0.94330 0.94734 0.95431 0.96516 0.97176 1.00129 1.02033 1.05798 1.06443 1.09998 1.15616 1.16089 1.18766 1.19802 1.26532 1.31517 1.34822 1.38848 1.41915 1.44298 1.44473 1.46025 1.48357 1.49439 1.54398 22.34207 22.43133 22.45107 22.46976 22.53914 22.69933 31.40468 31.40797 31.46401 31.46596 31.49679 31.50307 31.52500 31.55609 31.56825 31.60222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N N N N N N N C C C C C C H H H H H H H H H H H H -0.242279 -0.174165 -0.233809 -0.127460 -0.386158 -0.389447 -0.650373 -0.645965 -0.499433 -0.500053 0.194387 -0.013650 -0.308954 -0.253704 0.228596 0.244902 0.247956 0.238680 0.310649 0.309318 0.452092 0.286222 0.417287 0.289697 0.300905 0.301963 0.299143 0.303653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N N N N N N C C C C C C -0.242279 -0.174165 -0.233809 -0.127460 -0.075510 -0.080128 0.087941 0.061019 0.103434 0.102744 0.194387 -0.013650 -0.060998 -0.015024 0.228596 0.244902 0.00000 5.13454738e-01 -2.53894011e-01 6.38530085e-02 2.54550536e+02 5.39964510e+00 1.69593571e+02 2.37777329e-01 -5.37381962e-01 6.54887219e+01 -3.1932 -0.0010 -0.0009 -0.0007 2.8713 7.2490 44.0809 45.0758 63.4353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0656 45.0595 63.4095 83.4011 87.9886 106.1452 114.5341 160.7151 161.6661 164.7450 201.5631 238.1111 249.4449 275.7243 346.1406 393.1514 406.5168 412.9937 468.8160 469.3527 482.5496 501.3012 518.3634 540.4645 566.6680 679.0526 682.1112 695.2046 706.4212 713.5768 771.9822 791.3708 809.0237 826.4957 833.9618 901.6738 944.3853 945.3090 963.2418 992.8021 997.1025 1035.7662 1077.7731 1090.9467 1101.0077 1234.4814 1235.8637 1245.6753 1267.6194 1300.3264 1304.4745 1307.8007 1353.4015 1370.5339 1385.1133 1411.7127 1461.7070 1482.0174 1504.3768 1510.1072 1522.5052 1550.8068 1611.2155 1638.5279 1692.6231 1695.0971 2861.7979 2979.6681 3131.5134 3195.9898 3380.3818 3385.1392 3485.5427 3491.6528 3574.7537 3575.9679 3581.4460 3594.5569 4.2009 3.2620 1.2906 5.3105 1.3537 2.9118 5.2158 3.8460 3.7206 3.9490 4.4440 5.3933 4.5280 6.4500 4.0573 1.2903 1.2124 3.4095 3.6340 3.2185 3.8689 1.3357 1.2571 4.4830 5.0042 6.7916 5.0827 6.4941 6.6775 5.5569 4.3632 6.0403 2.2388 1.6639 2.0086 3.6493 4.2125 1.2332 1.3564 5.2391 1.0862 2.8966 1.6114 1.6802 1.9833 3.1883 3.3678 7.7694 2.4934 1.1475 1.1552 1.9152 2.2200 1.5792 3.7733 2.6466 1.6972 1.4686 3.7409 3.5828 3.8571 4.4567 2.9099 2.5379 1.0602 1.0611 1.0775 1.0728 1.0912 1.0963 1.0433 1.0432 1.0972 1.0976 1.0791 1.0790 1.0826 1.0840 0.0048 0.0039 0.0031 0.0218 0.0062 0.0193 0.0403 0.0585 0.0573 0.0631 0.1064 0.1802 0.1660 0.2889 0.2864 0.1175 0.1180 0.3426 0.4706 0.4177 0.5308 0.1978 0.1990 0.7715 0.9468 1.8451 1.3933 1.8493 1.9633 1.6671 1.5320 2.2288 0.8633 0.6697 0.8231 1.7481 2.2135 0.6493 0.7415 3.0425 0.6363 1.8309 1.1028 1.1782 1.4165 2.8627 3.0307 7.1031 2.3605 1.1432 1.1582 1.9299 2.3958 1.7477 4.2652 3.1076 2.1365 1.9005 4.9882 4.8138 5.2678 6.3151 4.4508 4.0145 1.7896 1.7964 5.1995 5.6120 6.3046 6.5978 7.0239 7.0431 7.8535 7.8839 8.1248 8.1291 8.1813 8.2524 0.4906 9.2714 6.5894 3.1732 18.9518 4.0746 9.2697 4.2477 3.3598 9.6857 4.0624 1.6254 16.3528 6.3162 21.0495 11.7752 10.8496 20.5967 0.8814 4.2512 37.3694 256.3214 388.1667 16.4783 11.4131 29.6203 3.0553 1.7333 18.2299 3.7953 4.2991 12.5888 306.8655 54.0959 79.3679 37.3031 11.7984 88.6886 2.5770 3.4791 109.0904 7.3346 4.4400 9.5308 11.8961 65.3818 16.6421 14.7182 90.9062 0.3403 0.5411 2.2136 47.3441 75.9095 372.8557 587.5034 589.2815 190.4863 146.9253 278.7899 546.4006 1060.9936 774.0215 498.0940 26.8058 25.1994 572.9332 487.2346 28.9098 5.8233 0.7348 0.4562 1.3688 1.0812 63.6760 54.8265 33.8430 40.3232 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.30 0.00 0.00 0.01 0.00 0.00 -0.31 -0.01 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.01 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