Gaussian 09 GINC-KIMIK2097 CBGUSER 000017155 EM64L-G09RevD.01 22-Apr-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 136.1097 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3255.inp" -scrdir="/scratch/" chk=000017155.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 2 4 15 11 4 5 6 7 8 12 9 13 11 14 10 16 10 17 18 19 1.3439 1.3627 1.0127 1.3358 1.4427 1.3948 1.3948 1.3721 1.3949 1.0872 1.3949 1.0871 1.4078 1.0806 1.3948 1.0861 1.3949 1.0861 1.0861 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 4 4 5 1 1 3 3 3 8 3 3 9 4 4 11 5 5 10 6 6 10 8 8 9 2 2 7 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 15 15 11 5 6 6 3 7 7 8 12 12 9 13 13 11 14 14 10 16 16 10 17 17 9 18 18 7 19 19 113.7523 117.7807 128.4641 103.1201 120.0422 119.9549 120.0029 122.8435 106.0203 131.1362 120.0037 121.4958 118.4992 119.9989 121.818 118.1795 104.3973 127.8023 127.7999 119.9929 120.0209 119.9861 119.9957 120.029 119.9751 120.0058 119.9967 119.9975 112.7101 118.868 128.4218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 2 2 15 15 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 13 13 4 4 14 14 5 5 16 16 6 6 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 4 4 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 11 11 3 7 3 7 7 19 1 7 1 7 8 12 8 12 9 13 9 13 11 14 11 14 10 16 10 16 10 17 10 17 2 19 2 19 9 18 9 18 8 18 8 18 0.0049 -179.4206 179.9879 -0.0036 -0.6612 179.3473 -0.0044 -179.9373 150.014 -29.9968 -29.9388 150.0504 -179.9445 -0.3581 0.0083 179.5947 179.953 -0.7527 0.0002 179.2945 0.0007 179.7627 -179.9899 -0.2279 -0.013 179.9075 -179.6117 0.3088 -0.004 179.8422 -179.3237 0.5225 0.0024 179.9274 -179.7596 0.1654 0.0092 -179.9773 -179.9113 0.1022 -0.0007 179.9858 -179.847 0.1395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3251 LenP2D= 11836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.01633 0.01958 0.02061 0.02131 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02166 0.02236 0.02259 0.03146 0.05723 0.15096 0.15907 0.15992 0.15995 0.15999 0.16000 0.16031 0.16756 0.21998 0.22035 0.23465 0.24332 0.24933 0.26353 0.31532 0.35148 0.35204 0.35269 0.35272 0.35302 0.35962 0.36148 0.39911 0.40384 0.42177 0.42669 0.45582 0.45737 0.46482 0.46498 0.47184 0.49744 0.51046 0.56004 0.57407 RFO step: Lambda=-3.24928424D-07. 1 2 3 0.00134425 0.00000112 0.00000000 0.00000114 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.62290 2.62945 1.92325 2.58932 2.77930 2.68839 2.69027 2.66907 2.66409 2.07011 2.66614 2.07293 2.69419 2.05523 2.67432 2.07036 2.67246 2.07039 2.06985 2.05666 1.98505 2.06573 2.22966 1.80355 2.09688 2.11923 2.06708 2.15368 1.83310 2.29637 2.10732 2.08358 2.09212 2.10736 2.09779 2.07745 1.84804 2.21188 2.22254 2.10049 2.08861 2.09405 2.09955 2.08890 2.09466 2.08451 2.09963 2.09905 1.95496 2.07808 2.25015 -0.01115 -3.07937 -3.14110 0.00703 -0.08119 3.06694 0.01095 -3.12825 2.75255 -0.39748 -0.38944 2.74371 -3.14148 -0.01947 0.00051 3.12251 3.13278 -0.04599 -0.00921 3.09521 0.00009 3.10326 -3.13420 -0.03103 0.00796 3.14010 -3.11395 0.01819 0.00950 3.13765 -3.09534 0.03280 -0.00720 3.13171 -3.11005 0.02885 -0.00774 3.13691 -3.13984 0.00480 -0.00094 3.13761 -3.12904 0.00950 -0.00002 0.00008 0.00000 0.00004 -0.00007 -0.00002 -0.00001 -0.00006 -0.00006 0.00000 -0.00007 0.00001 -0.00008 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00006 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00004 0.00006 -0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00009 -0.00001 -0.00005 -0.00009 0.00006 0.00003 -0.00006 -0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00002 0.00002 0.00006 0.00003 0.00003 0.00006 0.00007 0.00000 0.00007 0.00000 0.00008 0.00006 0.00005 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00012 -0.00007 0.00022 0.00005 -0.00001 -0.00001 0.00002 -0.00006 0.00021 -0.00015 0.00000 0.00012 -0.00012 0.00000 0.00012 -0.00011 -0.00023 0.00011 0.00010 -0.00003 0.00005 -0.00002 -0.00002 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00010 -0.00007 -0.00003 0.00121 0.00086 -0.00080 -0.00125 -0.00043 -0.00088 -0.00070 -0.00040 -0.00076 -0.00017 -0.00062 -0.00004 0.00007 0.00024 -0.00006 0.00011 -0.00009 0.00006 0.00005 0.00020 0.00072 0.00033 0.00022 -0.00018 0.00005 0.00003 -0.00012 -0.00014 -0.00002 -0.00002 -0.00018 -0.00018 -0.00001 -0.00034 0.00039 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00010 -0.00004 -0.00009 -0.00009 -0.00007 -0.00005 -0.00014 -0.00011 -0.00001 -0.00013 0.00001 -0.00006 -0.00009 -0.00010 0.00001 -0.00008 0.00001 -0.00003 0.00004 0.00031 0.00027 -0.00035 -0.00008 -0.00006 0.00014 -0.00009 0.00026 -0.00044 0.00019 0.00001 -0.00019 0.00017 0.00005 -0.00011 0.00006 0.00038 -0.00007 -0.00029 0.00009 -0.00016 0.00008 0.00005 -0.00013 0.00008 -0.00011 0.00006 0.00005 -0.00016 0.00026 -0.00010 0.00105 -0.00197 -0.00048 -0.00113 0.00292 0.00227 -0.00055 -0.00059 0.00187 0.00271 0.00175 0.00259 -0.00010 -0.00035 0.00001 -0.00023 0.00017 0.00011 0.00005 -0.00001 0.00071 0.00132 -0.00002 0.00059 -0.00011 -0.00005 0.00014 0.00020 -0.00002 0.00004 0.00004 0.00010 -0.00010 -0.00005 -0.00072 -0.00067 0.00014 0.00010 0.00008 0.00004 -0.00007 -0.00003 -0.00013 -0.00009 -0.00018 0.00011 -0.00002 -0.00007 -0.00003 -0.00004 -0.00001 -0.00008 -0.00004 0.00000 -0.00006 0.00001 0.00002 -0.00004 -0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00018 0.00020 -0.00013 -0.00002 -0.00006 0.00013 -0.00007 0.00020 -0.00023 0.00004 0.00002 -0.00007 0.00005 0.00004 0.00001 -0.00005 0.00015 0.00004 -0.00018 0.00005 -0.00011 0.00005 0.00003 -0.00008 0.00005 -0.00007 0.00004 0.00003 -0.00006 0.00019 -0.00013 0.00226 -0.00111 -0.00128 -0.00238 0.00250 0.00139 -0.00124 -0.00100 0.00112 0.00254 0.00114 0.00256 -0.00003 -0.00011 -0.00005 -0.00013 0.00008 0.00017 0.00010 0.00019 0.00143 0.00164 0.00020 0.00041 -0.00006 -0.00002 0.00002 0.00006 -0.00005 0.00001 -0.00014 -0.00008 -0.00012 -0.00040 -0.00034 -0.00061 0.00011 0.00008 0.00008 0.00004 -0.00006 -0.00002 -0.00012 -0.00008 2.62273 2.62956 1.92322 2.58925 2.77928 2.68835 2.69026 2.66899 2.66406 2.07011 2.66608 2.07295 2.69421 2.05519 2.67427 2.07037 2.67243 2.07040 2.06984 2.05668 1.98523 2.06593 2.22953 1.80352 2.09682 2.11936 2.06701 2.15388 1.83287 2.29641 2.10734 2.08351 2.09217 2.10740 2.09780 2.07741 1.84820 2.21192 2.22236 2.10055 2.08850 2.09410 2.09958 2.08882 2.09471 2.08443 2.09967 2.09908 1.95490 2.07827 2.25002 -0.00889 -3.08048 3.14081 0.00465 -0.07870 3.06833 0.00971 -3.12924 2.75367 -0.39494 -0.38831 2.74627 -3.14151 -0.01958 0.00046 3.12239 3.13286 -0.04582 -0.00911 3.09540 0.00153 3.10490 -3.13400 -0.03062 0.00790 3.14008 -3.11393 0.01824 0.00945 3.13766 -3.09548 0.03273 -0.00732 3.13131 -3.11039 0.02824 -0.00763 3.13698 -3.13977 0.00484 -0.00100 3.13758 -3.12916 0.00942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000033 0.007122 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.356131e-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 1 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 2 4 15 11 4 5 6 7 8 12 9 13 11 14 10 16 10 17 18 19 1.388 1.3914 1.0177 1.3702 1.4707 1.4226 1.4236 1.4124 1.4098 1.0955 1.4109 1.0969 1.4257 1.0876 1.4152 1.0956 1.4142 1.0956 1.0953 1.0883 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 4 1 4 4 5 1 1 3 3 3 8 3 3 9 4 4 11 5 5 10 6 6 10 8 8 9 2 2 7 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 15 15 11 5 6 6 3 7 7 8 12 12 9 13 13 11 14 14 10 16 16 10 17 17 9 18 18 7 19 19 113.735 118.3575 127.7503 103.3357 120.1424 121.4229 118.4347 123.397 105.0291 131.5725 120.7407 119.3801 119.8697 120.7427 120.1943 119.0294 105.8851 126.7317 127.3422 120.3493 119.6684 119.98 120.2955 119.6851 120.0149 119.4334 120.2998 120.2666 112.0109 119.065 128.9239 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 15 2 2 15 15 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 13 13 4 4 14 14 5 5 16 16 6 6 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 4 4 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 11 11 3 7 3 7 7 19 1 7 1 7 8 12 8 12 9 13 9 13 11 14 11 14 10 16 10 16 10 17 10 17 2 19 2 19 9 18 9 18 8 18 8 -0.639 -176.4348 180.0283 0.4028 -4.6519 175.7227 0.6276 -179.2354 157.7097 -22.7738 -22.3134 157.203 -179.9934 -1.1157 0.029 178.9068 179.495 -2.6351 -0.5277 177.3422 0.0054 177.8039 -179.5766 -1.7781 0.4562 179.9142 -178.4161 1.0419 0.5444 179.7739 -177.3501 1.8795 -0.4123 179.4338 -178.193 1.6531 -0.4434 179.7314 -179.8998 0.2751 -0.0536 179.7716 -179.2806 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.343876 0.000000 2.463905 3.630565 0.000000 1.362690 2.266748 1.442715 0.000000 3.668494 4.688010 1.394789 2.457990 0.000000 2.942350 4.249752 1.394806 2.456924 2.415895 0.000000 2.184384 2.284369 2.562909 1.372082 3.102934 3.734293 0.000000 4.840784 5.971224 2.416017 3.736094 1.394935 2.789799 4.479506 0.000000 4.316532 5.633664 2.415974 3.735359 2.789706 1.394936 4.937867 2.416030 0.000000 5.100930 6.366678 2.789670 4.232385 2.415913 2.416007 5.238509 1.394821 1.394889 0.000000 2.098887 1.335798 3.624745 2.196616 4.390823 4.575989 1.407813 5.763935 5.906190 6.404955 0.000000 3.981494 4.758863 2.170659 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3.436309 4.690056 4.354567 0.000000 3.283421 3.363267 3.047538 2.239450 3.106480 4.391814 1.087580 4.449641 5.427511 5.458509 2.257551 2.511411 4.843851 0.000000 1.017739 2.074651 2.856748 2.169303 4.205601 2.882770 3.219587 5.212178 4.217780 5.224293 3.122192 4.682395 2.330162 4.254942 0.000000 5.905614 6.978645 3.450758 4.678097 2.171823 3.916985 5.227347 1.095589 3.437760 2.180048 6.602393 2.497702 5.013158 4.924537 6.225682 0.000000 5.076265 6.450422 3.452682 4.695331 3.918095 2.172993 6.004418 3.438142 1.095606 2.179549 6.889148 5.013403 2.485954 6.434480 4.700597 4.346261 0.000000 6.298518 7.613315 3.947352 5.418023 3.443616 3.443170 6.436776 2.183255 2.182010 1.095320 7.650617 4.346199 4.338754 6.480320 6.242184 2.515275 2.514339 0.000000 3.197267 2.123878 4.762794 3.330641 5.418071 5.801673 2.273079 6.822926 7.132778 7.579174 1.088340 5.034249 5.755574 2.769363 4.102552 7.469605 7.966531 8.666989 0.000000 3.4677748 0.6599966 0.5610642 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3237 LenP2D= 11746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.464786782017 -456.507921671858 -0.043134889840 -456.589031432256 -0.081109760398 -456.383258222250 0.205773210006 -456.600445569045 -0.217187346795 -456.622192030269 -0.021746461223 -456.622282833671 -0.000090803402 -456.622286920827 -0.000004087156 -456.622288251690 -0.000001330863 -456.622325971633 -0.000037719943 -456.622325996597 -0.000000024965 -456.622326060082 -0.000000063485 -456.622326091614 -0.000000031532 -456.622326095691 -0.000000004077 -456.622326095816 -0.000000000125 -456.622326095825 -0.000000000008 -456.622326095833 -0.000000000008 -456.622326096 17 4.551686395325e+02 -2.146815916906e+03 6.924735848665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09358547e+00 5.08022433e-02 -4.54969589e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016288006 -0.030999800 0.008242689 0.028815106 -0.017830324 0.006732809 0.011387405 -0.000122821 -0.000230919 -0.023565571 -0.003709099 0.002066319 -0.006860972 0.015050137 0.001275395 -0.007434299 -0.014669938 -0.000384237 0.010588908 0.024337777 -0.005462246 -0.003324119 0.009044211 0.000918816 -0.003755395 -0.009676290 -0.000884107 -0.014863409 -0.001004048 0.000119672 0.027566912 0.027273988 -0.010043070 0.005819822 0.002866579 0.001188563 0.005471189 -0.003651594 -0.002384776 -0.001087466 0.003238380 -0.002100345 -0.004554561 -0.002713043 0.002227396 -0.003236884 0.005431722 0.001175218 -0.002972915 -0.005636208 -0.001174576 -0.006549419 -0.000305175 0.000047859 0.004843674 0.003075545 -0.001330459 0.030999800 0.010924350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -456.631872945268 -456.632097784813 -0.000224839545 -456.632097192371 0.000000592442 -456.632098574124 -0.000001381752 -456.632150953803 -0.000052379680 -456.632150969284 -0.000000015480 -456.632151055438 -0.000000086154 -456.632151097250 -0.000000041813 -456.632151105492 -0.000000008242 -456.632151105616 -0.000000000124 -456.632151105635 -0.000000000019 -456.632151105627 0.000000000009 -456.632151106 12 4.543380565179e+02 -2.125269415719e+03 6.822258210015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 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 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 -14.068806 -14.022320 -9.951565 -9.935213 -9.919994 -9.919761 -9.918065 -9.916997 -9.916487 -9.915999 -9.902530 -0.958542 -0.793082 -0.752934 -0.722749 -0.686051 -0.676866 -0.574670 -0.563512 -0.550058 -0.529351 -0.495950 -0.447396 -0.418815 -0.411752 -0.398109 -0.390282 -0.383564 -0.380545 -0.362765 -0.336589 -0.320134 -0.311538 -0.261030 -0.238865 -0.236586 -0.231704 -0.201435 -0.068525 -0.049184 -0.007302 0.028965 0.050248 0.089709 0.097858 0.113200 0.120938 0.130278 0.134493 0.141113 0.159356 0.161750 0.172048 0.194441 0.203915 0.211378 0.230133 0.249762 0.257993 0.268101 0.280682 0.292653 0.300216 0.319521 0.323627 0.338264 0.349370 0.362088 0.364912 0.374922 0.380460 0.386148 0.393512 0.402251 0.404914 0.425457 0.433966 0.437418 0.450143 0.467528 0.474731 0.483487 0.510205 0.517503 0.545012 0.569677 0.574700 0.601061 0.608081 0.617795 0.645951 0.659490 0.675964 0.721543 0.776754 0.809301 0.835686 0.871801 0.913832 0.922089 0.938204 0.956101 0.979321 1.024613 1.074039 1.120027 1.137100 1.146381 1.165543 1.236694 1.252081 1.299656 1.368404 1.468054 1.479479 22.260737 22.473494 22.513110 22.543267 22.593857 22.656953 22.670979 22.718095 22.766732 31.419751 31.503686 22.044893 22.049480 15.954831 15.954638 15.955086 15.954890 15.955925 15.955608 15.954824 15.956306 15.954608 1.912918 1.535436 1.895013 1.701266 1.614689 1.746960 1.614628 1.446813 1.468828 1.612424 1.182038 1.350036 1.416159 1.371003 1.362829 1.232401 1.268021 1.387840 1.392131 1.012495 1.446175 1.377334 1.220787 1.341832 1.708552 1.446169 1.413164 1.573776 1.367815 1.828855 1.579874 1.411677 1.185136 1.700768 1.316511 1.255508 1.305555 1.540286 1.338503 1.420040 1.253122 1.462553 1.068780 1.555182 1.100865 1.480371 1.675851 1.254965 1.317674 1.621797 1.302153 1.525379 1.412224 1.368745 1.595716 1.647945 1.617350 1.866001 1.448017 1.574151 1.572319 2.061493 2.227079 1.920859 1.807567 1.867178 2.295743 1.664389 1.869507 2.133716 2.072321 1.888850 2.616387 1.984096 2.246206 2.097047 2.211229 2.324617 2.815307 2.467092 2.814500 2.151381 2.685905 2.231606 2.307872 2.903288 2.811992 2.867861 2.822769 2.931731 2.907838 2.949444 3.033440 2.672522 2.633199 2.940543 2.640384 2.679280 3.119810 2.801454 2.713716 3.365953 3.141022 3.519122 57.413047 57.407440 57.407789 57.405974 57.401062 57.395722 57.396560 57.388642 57.379620 80.096455 80.046215 4.543380565179D+02 PT544.200S 2017-04-22T20:27:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.431160 -0.009931 0.393761 0.305848 -0.394231 -0.409092 -0.427000 -0.235783 -0.239590 -0.241090 -0.359959 0.247971 0.231712 0.261823 0.338675 0.235007 0.234466 0.236944 0.261630 0.00000 -9.91976 -9.91807 -9.91700 -9.91649 -9.91600 -9.90253 -0.95854 -0.79308 -0.75293 -0.72275 -0.68605 -0.67687 -0.57467 -0.56351 -0.55006 -0.52935 -0.49595 -0.44740 -0.41882 -0.41175 -0.39811 -0.39028 -0.38356 -0.38054 -0.36276 -0.33659 -0.32013 -0.31154 -0.26103 -0.23887 -0.23659 -0.23170 -0.20144 -0.06852 -0.04918 -0.00730 0.02897 0.05025 0.08971 0.09786 0.11320 0.12094 0.13028 0.13449 0.14111 0.15936 0.16175 0.17205 0.19444 0.20391 0.21138 0.23013 0.24976 0.25799 0.26810 0.28068 0.29265 0.30022 0.31952 0.32363 0.33826 0.34937 0.36209 0.36491 0.37492 0.38046 0.38615 0.39351 0.40225 0.40491 0.42546 0.43397 0.43742 0.45014 0.46753 0.47473 0.48349 0.51020 0.51750 0.54501 0.56968 0.57470 0.60106 0.60808 0.61779 0.64595 0.65949 0.67596 0.72154 0.77675 0.80930 0.83569 0.87180 0.91383 0.92209 0.93820 0.95610 0.97932 1.02461 1.07404 1.12003 1.13710 1.14638 1.16554 1.23669 1.25208 1.29966 1.36840 1.46805 1.47948 22.26074 22.47349 22.51311 22.54327 22.59386 22.65695 22.67098 22.71809 22.76673 31.41975 31.50369 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 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 -14.06881 -14.02232 -9.95157 -9.93521 -9.91999 -9.91976 -9.91807 -9.91700 -9.91649 -9.91600 -9.90253 -0.95854 -0.79308 -0.75293 -0.72275 -0.68605 -0.67687 -0.57467 -0.56351 -0.55006 -0.52935 -0.49595 -0.44740 -0.41882 -0.41175 -0.39811 -0.39028 -0.38356 -0.38054 -0.36276 -0.33659 -0.32013 -0.31154 -0.26103 -0.23887 -0.23659 -0.23170 -0.20144 -0.06852 -0.04918 -0.00730 0.02897 0.05025 0.08971 0.09786 0.11320 0.12094 0.13028 0.13449 0.14111 0.15936 0.16175 0.17205 0.19444 0.20391 0.21138 0.23013 0.24976 0.25799 0.26810 0.28068 0.29265 0.30022 0.31952 0.32363 0.33826 0.34937 0.36209 0.36491 0.37492 0.38046 0.38615 0.39351 0.40225 0.40491 0.42546 0.43397 0.43742 0.45014 0.46753 0.47473 0.48349 0.51020 0.51750 0.54501 0.56968 0.57470 0.60106 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15924 0.83101 0.83588 0.74847 0.92811 1.02054 1.12769 0.14828 0.23230 0.41984 1.16010 0.83006 0.91457 0.80098 0.87745 1.02023 0.91178 0.07453 0.14970 0.29112 1.17435 0.81392 0.75596 0.43066 0.89689 0.92575 0.78560 -0.11084 -0.25170 0.20175 1.17435 0.81401 0.76177 0.35705 0.91027 0.83930 0.83695 -0.13683 -0.05467 0.19932 1.17438 0.81403 0.75191 0.56255 0.92384 0.92454 0.76361 0.06332 0.15725 0.23814 1.17437 0.81406 0.74968 0.54848 0.92336 0.91685 0.77450 0.10156 0.12907 0.25005 1.17431 0.81419 0.74690 0.53425 0.88397 0.93006 0.83054 0.02590 0.19690 0.26943 1.17442 0.81414 0.75582 0.52498 0.92106 0.92995 0.75279 0.01985 0.09307 0.24247 1.17442 0.81415 0.75578 0.52593 0.91776 0.93155 0.75407 0.01305 0.10547 0.23971 1.17442 0.81418 0.75618 0.52623 0.93975 0.90543 0.75629 0.14877 -0.02111 0.23840 1.17441 0.81422 0.77067 0.48533 0.95171 0.83805 0.80603 0.16352 0.08234 0.23878 0.51602 0.24643 0.51720 0.26384 0.51174 0.23609 0.49258 0.17286 0.51570 0.25510 0.51586 0.25517 0.51544 0.25192 0.51308 0.22917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.451381 -0.030522 0.377654 0.298497 -0.373577 -0.381988 -0.406439 -0.228551 -0.231903 -0.238538 -0.325068 0.237549 0.218957 0.252173 0.334559 0.229205 0.228975 0.232639 0.257758 0.00000 -1.08253151e+00 8.35653932e-02 2.97569135e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7515 0.2124 0.0076 2.7597 -66.4007 -53.9993 -69.0908 4.5309 -1.2902 -0.6627 -3.2371 9.1643 -5.9272 4.5309 -1.2902 -0.6627 -55.5516 -4.7810 2.4904 -4.9061 24.7202 -5.7126 4.3723 -1.6506 0.9083 -5.7667 -2020.4918 -393.9870 -92.8061 102.5125 -27.1586 -10.2909 -3.2847 8.1689 -1.0520 -400.7029 -400.3443 -95.8910 3.3643 0.9798 -5.8667 0 -456.6321511 5.639E-9 8.172E-5 -2.4067293,6.8134468,-4.4067175,3.3686248,-0.9592211,-0.4926731 C01 [X(C9H8N2)] -1.0825315 0.0835654 0.0029757 @ 0.000170265 0.000024609 0.000341096 -0.000032216 -0.000065803 -0.000160640 0.000083755 -0.000028407 0.000014818 -0.000168529 0.000107046 -0.000246407 -0.000096518 0.000042983 -0.000011212 -0.000125426 -0.000029333 0.000017378 0.000068516 -0.000130535 0.000030134 0.000030479 -0.000100014 -0.000004034 0.000054086 0.000064673 0.000006079 0.000011214 0.000015973 0.000005317 -0.000051300 0.000082018 0.000023887 0.000041124 -0.000023605 0.000009081 0.000034946 0.000014573 -0.000006249 0.000005027 0.000001752 0.000041704 -0.000059258 -0.000000037 -0.000068684 0.000011205 0.000011660 0.000001238 0.000013685 -0.000014655 0.000007987 0.000011967 -0.000004103 0.000002131 -0.000003022 0.000031203 -0.000003625 136.1097 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000017155 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24730.inp" -scrdir="/scratch/" chk=000017155-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000345 0.000082 0.010842 0.002496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.382456e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 532.0733909394 126 296 126 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.387981 0.000000 2.520338 3.722651 0.000000 1.391444 2.327515 1.470745 0.000000 3.770460 4.811070 1.422633 2.507649 0.000000 3.014592 4.375970 1.423630 2.524483 2.445268 0.000000 2.224919 2.318274 2.629610 1.412412 3.159415 3.857822 0.000000 4.959002 6.113360 2.462050 3.804304 1.409777 2.821405 4.558528 0.000000 4.412355 5.778015 2.463885 3.816628 2.822521 1.410863 5.069215 2.443302 0.000000 5.225113 6.526897 2.852032 4.322712 2.450789 2.450215 5.360078 1.415190 1.414204 0.000000 2.163630 1.370208 3.718733 2.264922 4.488127 4.723384 1.425706 5.880535 6.063309 6.557733 0.000000 4.058791 4.845577 2.180147 2.717275 1.095454 3.438993 2.865618 2.173880 3.917805 3.441541 4.245055 0.000000 2.738311 4.067383 2.191081 2.759677 3.445365 1.096949 4.122288 3.917613 2.166991 3.436309 4.690055 4.354567 0.000000 3.283420 3.363267 3.047538 2.239450 3.106479 4.391813 1.087580 4.449641 5.427511 5.458508 2.257551 2.511411 4.843851 0.000000 1.017740 2.074651 2.856748 2.169303 4.205602 2.882770 3.219587 5.212178 4.217780 5.224293 3.122191 4.682396 2.330162 4.254941 0.000000 5.905614 6.978645 3.450758 4.678097 2.171823 3.916985 5.227347 1.095589 3.437760 2.180047 6.602393 2.497702 5.013158 4.924537 6.225682 0.000000 5.076264 6.450422 3.452681 4.695330 3.918095 2.172992 6.004417 3.438141 1.095605 2.179548 6.889147 5.013402 2.485954 6.434479 4.700597 4.346260 0.000000 6.298518 7.613315 3.947351 5.418023 3.443616 3.443170 6.436775 2.183255 2.182010 1.095320 7.650617 4.346199 4.338754 6.480320 6.242184 2.515275 2.514338 0.000000 3.197267 2.123879 4.762795 3.330642 5.418071 5.801674 2.273080 6.822927 7.132779 7.579174 1.088341 5.034250 5.755574 2.769363 4.102552 7.469606 7.966531 8.666989 0.000000 C9H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 3.4677744 0.6599966 0.5610642 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= 3403 NPrTT= 17646 LenC2= 3237 LenP2D= 11746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.489125469656 -456.518803301883 -0.029677832227 -456.595584121757 -0.076780819874 -456.369932157832 0.225651963924 -456.608837906159 -0.238905748327 -456.631937824160 -0.023099918001 -456.632086229692 -0.000148405532 -456.632094467307 -0.000008237615 -456.632096405941 -0.000001938634 -456.632148669948 -0.000052264007 -456.632148664933 0.000000005015 -456.632148783142 -0.000000118209 -456.632148815042 -0.000000031900 -456.632148824122 -0.000000009080 -456.632148824473 -0.000000000351 -456.632148824481 -0.000000000008 -456.632148824491 -0.000000000010 -456.632148824 17 4.543380695475e+02 -2.125269440776e+03 6.822258314650e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33064702. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.57D-15 1.67D-09 XBig12= 4.48D+02 1.77D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.57D-15 1.67D-09 XBig12= 9.40D+01 3.13D+00. 57 vectors produced by pass 2 Test12= 5.57D-15 1.67D-09 XBig12= 4.85D-01 7.93D-02. 57 vectors produced by pass 3 Test12= 5.57D-15 1.67D-09 XBig12= 3.55D-04 2.11D-03. 41 vectors produced by pass 4 Test12= 5.57D-15 1.67D-09 XBig12= 6.34D-08 2.61D-05. 7 vectors produced by pass 5 Test12= 5.57D-15 1.67D-09 XBig12= 6.99D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 5.57D-15 1.67D-09 XBig12= 1.12D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.897 -3.299 106.795 -1.223 -0.039 46.275 336.442 0.082 235.416 -1.079 1.542 70.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT547.400S 2017-04-22T20:29:59.000+02:00 -14.06881 -14.02232 -9.95156 -9.93521 -9.91999 -9.91976 -9.91806 -9.91700 -9.91649 -9.91600 -9.90253 -0.95854 -0.79308 -0.75293 -0.72275 -0.68605 -0.67687 -0.57467 -0.56351 -0.55006 -0.52935 -0.49595 -0.44740 -0.41882 -0.41175 -0.39811 -0.39028 -0.38356 -0.38054 -0.36276 -0.33659 -0.32013 -0.31154 -0.26103 -0.23887 -0.23659 -0.23170 -0.20144 -0.06852 -0.04918 -0.00730 0.02897 0.05025 0.08971 0.09786 0.11320 0.12094 0.13028 0.13449 0.14111 0.15936 0.16175 0.17205 0.19444 0.20391 0.21138 0.23013 0.24976 0.25799 0.26810 0.28068 0.29265 0.30022 0.31952 0.32363 0.33826 0.34937 0.36209 0.36491 0.37492 0.38046 0.38615 0.39351 0.40225 0.40491 0.42546 0.43397 0.43742 0.45014 0.46753 0.47473 0.48349 0.51021 0.51750 0.54501 0.56968 0.57470 0.60106 0.60808 0.61779 0.64595 0.65949 0.67596 0.72154 0.77675 0.80930 0.83569 0.87180 0.91383 0.92209 0.93820 0.95610 0.97932 1.02461 1.07404 1.12003 1.13710 1.14638 1.16554 1.23669 1.25208 1.29966 1.36841 1.46806 1.47948 22.26074 22.47349 22.51311 22.54327 22.59386 22.65695 22.67098 22.71809 22.76673 31.41975 31.50369 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.451380 -0.030521 0.377655 0.298494 -0.373575 -0.381995 -0.406435 -0.228553 -0.231904 -0.238537 -0.325068 0.237550 0.218960 0.252172 0.334559 0.229206 0.228975 0.232639 0.257757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.116821 -0.030521 0.377655 0.298494 -0.136025 -0.163035 -0.154263 0.000654 -0.002928 -0.005898 -0.067312 0.00000 1.08211018e+00 8.89265122e-02 1.23385525e-03 1.73896964e+02 -3.29882937e+00 1.06794932e+02 -1.22290127e+00 -3.89711671e-02 4.62750663e+01 -10.7159 -9.2741 -0.0007 -0.0006 0.0002 0.2105 49.0908 106.4375 139.4057 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 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 49.0852 106.4358 139.4027 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