Gaussian 09 GINC-KIMIK2098 CBGUSER 000006096 EM64L-G09RevD.01 14-Apr-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 138.1024 0 1 AuxInfo=1/0/N:9,10,11,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NC3C3CC3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s3;s1s2s5;s3;s4;s2;s7;s8s10;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30391.inp" -scrdir="/scratch/" chk=000006096.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 000006096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 4 5 5 5 7 7 8 8 9 9 9 10 10 11 6 4 6 9 4 5 7 8 6 12 13 10 14 11 15 16 17 18 11 19 20 1.2223 1.401 1.402 1.4434 1.3943 1.4949 1.3826 1.3835 1.5312 1.0931 1.093 1.3974 1.0844 1.397 1.0841 1.0939 1.0935 1.0939 1.4059 1.0867 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 5 2 2 3 3 3 3 6 6 12 1 1 2 3 3 10 4 4 11 2 2 2 16 16 17 7 7 11 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 9 9 5 7 7 3 8 8 6 12 13 12 13 13 2 5 5 10 14 14 11 15 15 16 17 18 17 18 18 11 19 19 10 20 20 111.1728 124.4141 124.4131 109.804 121.0234 129.1725 109.1286 129.1079 121.7635 102.7531 111.4585 111.4554 109.5102 109.5188 111.7549 128.2637 124.5948 107.1415 118.0432 121.2991 120.6577 117.643 122.0116 120.3454 109.2488 110.3877 109.2417 109.0177 109.9147 109.0195 120.747 119.7194 119.5336 120.7799 119.711 119.5091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 6 9 9 4 4 9 9 4 4 4 6 6 6 5 5 7 7 4 4 4 7 7 7 4 4 5 5 2 2 3 3 3 3 12 12 13 13 3 3 14 14 4 4 15 15 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 6 6 6 6 9 9 9 9 9 9 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 3 8 3 8 1 5 1 5 16 17 18 16 17 18 2 8 2 8 6 12 13 6 12 13 10 14 10 14 11 15 11 15 1 2 1 2 1 2 11 19 11 19 10 20 10 20 8 20 8 20 0.0076 179.9566 179.9993 -0.0517 -179.9893 -0.0108 0.019 179.9976 -60.1192 -179.987 60.1474 119.8714 0.0036 -119.862 -0.001 -179.9545 179.9537 0.0002 -0.0052 117.1816 -117.2005 -179.9551 -62.7683 62.8496 0.0189 -179.9878 179.9639 -0.0428 -179.9717 0.0443 -0.0284 179.9877 179.989 0.0094 61.426 -118.5535 -61.4479 118.5726 -0.0094 179.9958 179.9972 0.0025 0.0375 -179.9902 -179.9783 -0.006 -0.0192 -179.9916 179.9755 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3439 LenP2D= 12554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.53D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00755 0.00915 0.01117 0.01469 0.01599 0.01766 0.02043 0.02057 0.02087 0.02102 0.02220 0.02225 0.02237 0.04929 0.05747 0.07464 0.07846 0.08733 0.09554 0.15542 0.16000 0.16000 0.16000 0.16017 0.16045 0.16343 0.21736 0.22089 0.23041 0.24378 0.24776 0.25006 0.25288 0.27386 0.32018 0.34293 0.34366 0.34402 0.34466 0.34520 0.35189 0.35214 0.35476 0.35565 0.39426 0.39814 0.42697 0.43259 0.44089 0.45624 0.46222 0.47642 0.50848 0.87508 RFO step: Lambda=-5.69660566D-07. 1 2 0.00050077 0.00000037 0.00000046 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.37921 2.68133 2.66755 2.76079 2.69062 2.86527 2.64946 2.65962 2.91765 2.08850 2.08851 2.68609 2.07091 2.67998 2.06863 2.08969 2.08322 2.08969 2.67258 2.06943 2.07085 1.94372 2.18750 2.15196 1.88976 2.09096 2.30246 1.91186 2.24134 2.12998 1.81311 1.98335 1.98336 1.90781 1.90785 1.86682 2.17998 2.23689 1.86632 2.07824 2.10550 2.09945 2.05119 2.12373 2.10827 1.93844 1.87673 1.93843 1.90441 1.90087 1.90439 2.10152 2.09169 2.08997 2.11449 2.08138 2.08732 -0.00019 3.14145 3.14138 -0.00017 3.14111 0.00031 -0.00045 -3.14126 -1.05902 -3.14150 1.05924 2.08254 0.00007 -2.08238 -0.00002 3.14153 -3.14156 -0.00002 0.00019 2.07164 -2.07132 -3.14145 -1.07001 1.07023 -0.00002 3.14156 -3.14155 0.00002 3.14157 -0.00003 0.00003 -3.14156 -3.14107 -0.00030 1.01950 -2.12291 -1.01841 2.12236 0.00003 -3.14158 -3.14154 0.00002 -0.00002 3.14158 3.14158 -0.00001 -0.00002 3.14158 -3.14158 0.00001 -0.00019 -0.00004 0.00003 0.00004 0.00008 -0.00010 -0.00006 -0.00008 -0.00032 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00004 -0.00009 -0.00004 0.00005 -0.00001 -0.00004 -0.00003 0.00008 -0.00005 0.00001 -0.00003 0.00002 -0.00008 0.00006 0.00001 0.00003 -0.00004 -0.00003 0.00004 0.00002 -0.00001 0.00012 -0.00018 0.00006 0.00000 0.00005 -0.00004 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00005 0.00001 -0.00008 0.00003 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00007 -0.00005 0.00005 0.00007 -0.00027 -0.00006 -0.00009 -0.00047 0.00007 0.00007 -0.00002 -0.00001 0.00002 -0.00006 -0.00004 -0.00002 -0.00004 -0.00014 -0.00002 0.00000 -0.00007 0.00028 -0.00021 -0.00010 -0.00013 0.00023 -0.00003 -0.00004 0.00007 0.00016 0.00014 0.00013 0.00014 0.00015 -0.00068 -0.00010 0.00007 0.00003 0.00009 0.00001 -0.00010 -0.00001 -0.00011 0.00012 -0.00004 -0.00010 -0.00004 0.00008 0.00002 0.00008 0.00001 -0.00010 0.00009 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00036 -0.00034 0.00000 0.00035 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00028 -0.00035 0.00037 0.00030 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00003 0.00011 0.00006 0.00018 -0.00015 -0.00010 -0.00011 -0.00089 -0.00002 -0.00004 0.00011 -0.00006 -0.00003 0.00007 -0.00008 -0.00023 -0.00007 0.00020 -0.00002 -0.00012 -0.00006 0.00016 -0.00010 0.00010 -0.00007 -0.00003 -0.00027 0.00026 0.00001 0.00003 -0.00038 -0.00039 0.00052 0.00025 0.00004 0.00051 -0.00071 0.00020 -0.00005 0.00028 -0.00023 0.00024 0.00001 -0.00024 -0.00001 -0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00021 -0.00027 0.00006 -0.00034 0.00013 0.00021 0.00067 0.00046 0.00060 0.00039 0.00166 -0.00109 0.00173 -0.00102 0.00001 0.00008 0.00008 -0.00007 -0.00001 0.00000 0.00006 0.00026 -0.00016 0.00003 -0.00068 -0.00023 -0.00080 -0.00042 0.00003 -0.00053 0.00009 0.00010 -0.00020 -0.00019 0.00011 0.00014 -0.00012 -0.00009 -0.00181 0.00106 -0.00164 0.00123 -0.00213 0.00074 -0.00012 -0.00003 -0.00013 -0.00004 0.00009 0.00005 0.00006 0.00002 0.00003 0.00007 -0.00006 -0.00002 -0.00007 -0.00010 0.00006 0.00011 0.00025 -0.00042 -0.00016 -0.00021 -0.00135 0.00006 0.00003 0.00009 -0.00007 -0.00001 0.00001 -0.00012 -0.00025 -0.00012 0.00006 -0.00004 -0.00012 -0.00013 0.00044 -0.00031 0.00000 -0.00020 0.00020 -0.00030 0.00022 0.00008 0.00019 -0.00025 -0.00026 0.00066 0.00040 -0.00064 0.00041 -0.00064 0.00023 0.00004 0.00029 -0.00033 0.00023 -0.00010 -0.00013 -0.00005 -0.00010 -0.00001 0.00004 0.00006 0.00006 0.00022 -0.00037 0.00015 -0.00036 0.00011 0.00025 0.00066 0.00046 0.00059 0.00039 0.00162 -0.00107 0.00169 -0.00100 0.00002 0.00007 0.00006 -0.00005 -0.00001 -0.00001 0.00006 0.00024 -0.00015 0.00003 -0.00067 0.00013 -0.00114 -0.00042 0.00038 -0.00089 0.00009 0.00010 -0.00018 -0.00017 0.00010 0.00013 -0.00012 -0.00009 -0.00177 0.00104 -0.00192 0.00088 -0.00176 0.00104 -0.00012 -0.00003 -0.00012 -0.00004 0.00009 0.00005 0.00006 0.00002 0.00003 0.00007 -0.00006 -0.00002 2.37914 2.68123 2.66761 2.76091 2.69087 2.86486 2.64930 2.65942 2.91630 2.08855 2.08854 2.68619 2.07084 2.67997 2.06863 2.08956 2.08297 2.08957 2.67264 2.06939 2.07073 1.94360 2.18794 2.15165 1.88976 2.09076 2.30266 1.91157 2.24156 2.13006 1.81331 1.98310 1.98310 1.90848 1.90825 1.86618 2.18039 2.23625 1.86654 2.07828 2.10579 2.09912 2.05141 2.12364 2.10814 1.93838 1.87662 1.93843 1.90445 1.90093 1.90445 2.10174 2.09132 2.09012 2.11413 2.08149 2.08757 0.00047 -3.14127 -3.14122 0.00023 -3.14045 -0.00076 0.00123 3.14092 -1.05900 -3.14143 1.05930 2.08249 0.00006 -2.08240 0.00004 -3.14141 3.14147 0.00001 -0.00048 2.07177 -2.07245 3.14131 -1.06963 1.06933 0.00007 -3.14153 3.14145 -0.00015 -3.14151 0.00010 -0.00009 3.14153 3.14035 0.00074 1.01758 -2.12203 -1.02018 2.12340 -0.00008 3.14157 3.14152 -0.00002 0.00008 -3.14156 -3.14154 0.00001 0.00001 -3.14154 3.14154 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000052 0.002107 0.000501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.724618e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 4 5 5 5 7 7 8 8 9 9 9 10 10 11 6 4 6 9 4 5 7 8 6 12 13 10 14 11 15 16 17 18 11 19 20 1.259 1.4189 1.4116 1.4609 1.4238 1.5162 1.402 1.4074 1.544 1.1052 1.1052 1.4214 1.0959 1.4182 1.0947 1.1058 1.1024 1.1058 1.4143 1.0951 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 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 4 4 6 4 4 5 2 2 3 3 3 3 6 6 12 1 1 2 3 3 10 4 4 11 2 2 2 16 16 17 7 7 11 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 9 9 5 7 7 3 8 8 6 12 13 12 13 13 2 5 5 10 14 14 11 15 15 16 17 18 17 18 18 11 19 19 10 20 20 111.367 125.3347 123.2982 108.2755 119.8031 131.9214 109.5417 128.4193 122.039 103.8837 113.6374 113.6383 109.3095 109.3118 106.9606 124.9038 128.1641 106.932 119.0743 120.6363 120.2894 117.5243 121.681 120.7947 111.0642 107.5285 111.0641 109.1145 108.9116 109.1133 120.4081 119.8453 119.7466 121.1512 119.2543 119.5945 -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 = 0.0001|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 6 6 9 9 4 4 9 9 4 4 4 6 6 6 5 5 7 7 4 4 4 7 7 7 4 4 5 5 2 2 3 3 3 3 12 12 13 13 3 3 14 14 4 4 15 15 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 6 6 6 6 9 9 9 9 9 9 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 3 8 3 8 1 5 1 5 16 17 18 16 17 18 2 8 2 8 6 12 13 6 12 13 10 14 10 14 11 15 11 15 1 2 1 2 1 2 11 19 11 19 10 20 10 20 8 20 8 -0.0108 -180.0081 -180.0124 -0.0096 -180.0275 0.0175 -0.026 180.019 -60.6776 -179.9946 60.69 119.3207 0.0037 -119.3117 -0.0009 -180.0035 180.0016 -0.0009 0.0109 118.6961 -118.6776 180.0079 -61.3068 61.3194 -0.001 -180.0019 180.0022 0.0013 -180.0012 -0.0015 0.0019 180.0016 180.03 -0.017 58.413 -121.6339 -58.3509 121.6022 0.0019 180.0004 180.0028 0.0013 -0.0009 -180.0009 -180.0006 -0.0006 -0.001 -180.001 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:9,10,11,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NC3C3CC3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s3;s1s2s5;s3;s4;s2;s7;s8s10;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.362646 0.000000 3.549824 2.277524 0.000000 3.498214 1.401023 1.394281 0.000000 2.442103 2.361314 1.494904 2.364552 0.000000 1.222273 1.402024 2.364321 2.312456 1.531229 0.000000 4.885885 3.588362 1.382551 2.417118 2.599458 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0.51203 0.00012 0.16999 0.22930 -0.30885 -0.69206 0.15797 0.36935 -0.00134 -0.23963 -0.10383 0.25467 0.00027 0.77539 -0.00033 0.76320 0.43368 -0.00207 -0.28995 -0.00124 0.01391 -0.12914 -0.52941 -0.00065 -1.61044 0.01732 0.62597 2.34347 1.46556 -0.44906 -0.00788 -0.86635 0.00583 -0.55471 -0.12441 -0.00050 -0.10456 0.05921 -0.00015 0.13503 0.79827 -0.63673 3.13359 2.27926 0.66049 -0.00765 -0.23814 -0.06909 -0.18301 0.34573 0.00072 -0.11813 -0.14133 0.59298 -0.09850 -0.05469 0.79884 1.07867 -0.50934 -0.77875 0.00019 -0.23415 1.44649 -2.22708 0.01046 -0.15714 -0.30329 2.89822 0.99127 -0.70972 2.82725 -0.62049 -0.12744 -0.08739 -0.06566 -0.09997 -0.04278 -0.04087 -0.01529 0.03783 0.06055 -0.01603 -0.09621 -0.01625 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|20 H 1S|2S 1.13245 0.85924 0.97296 0.82975 1.07354 1.30272 1.03099 0.20594 0.42347 0.36627 1.15913 0.83102 0.82304 0.69621 0.97287 0.97780 1.16133 0.06478 0.06271 0.43448 1.17427 0.81394 0.75341 0.35679 0.93089 0.90707 0.80064 -0.07756 -0.12464 0.20707 1.17430 0.81386 0.76689 0.28234 0.83971 0.96074 0.82029 -0.05615 -0.07185 0.20275 1.17414 0.81414 0.72522 0.65871 0.87104 0.91717 0.94691 0.07316 0.17016 0.27045 1.17450 0.81407 0.78997 0.23796 0.89356 0.86738 0.74338 0.07480 0.15608 0.15507 1.17433 0.81405 0.75150 0.53173 0.92654 0.94915 0.76764 0.02683 0.20395 0.23484 1.17427 0.81410 0.74804 0.49879 0.91888 0.94206 0.80156 0.01102 0.17066 0.26063 1.17417 0.81439 0.73459 0.70192 0.95585 0.80632 0.96230 0.21021 0.10193 0.19707 1.17436 0.81416 0.75322 0.51159 0.93966 0.91435 0.77377 0.14085 -0.02029 0.25125 1.17439 0.81413 0.75527 0.52444 0.93008 0.92905 0.75910 0.06598 0.03029 0.24266 0.50844 0.22373 0.50846 0.22372 0.52070 0.23042 0.51964 0.22979 0.51472 0.24958 0.50784 0.22104 0.51473 0.24955 0.52000 0.24810 0.51971 0.24888 -2.7255 1.3190 0.0001 3.0279 -73.7766 -53.9503 -65.9496 5.4516 -0.0063 0.0005 -9.2178 10.6086 -1.3908 5.4516 -0.0063 0.0005 -69.5335 -3.2276 -0.0017 -1.0295 17.0603 -0.0024 9.3672 -4.0147 0.0018 0.0029 -1537.3056 -607.8436 -81.4765 46.6877 -0.0722 -4.0904 0.0037 0.0064 0.0006 -325.8584 -270.1787 -120.8071 0.0072 -0.0123 -6.7905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:9,10,11,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NC3C3CC3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s3;s1s2s5;s3;s4;s2;s7;s8s10;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.368892 0.000000 3.643336 2.322073 0.000000 3.543727 1.418896 1.423813 0.000000 2.524130 2.376111 1.516237 2.383314 0.000000 1.259023 1.411606 2.409611 2.337818 1.543954 0.000000 5.013144 3.641030 1.402033 2.444847 2.665564 3.799175 0.000000 4.859053 2.544789 2.476724 1.407411 3.732625 3.704972 2.867376 0.000000 2.940129 1.460949 3.731938 2.558401 3.791191 2.528118 4.971836 3.139686 0.000000 6.018678 4.204648 2.433717 2.800435 3.907048 4.761611 1.421418 2.467079 5.295576 0.000000 5.949570 3.779410 2.818573 2.415951 4.310499 4.718318 2.460812 1.418184 4.545099 1.414267 0.000000 2.864990 3.126307 2.205485 3.155251 1.105186 2.175710 3.079996 4.443546 4.469530 4.379693 4.917957 0.000000 2.864696 3.126122 2.205500 3.155141 1.105191 2.175744 3.080079 4.443423 4.469206 4.379723 4.917899 1.776375 0.000000 5.488312 4.497446 2.175445 3.444483 2.979258 4.369799 1.095878 3.963238 5.897677 2.189221 3.453632 3.154289 3.154445 0.000000 5.233266 2.869697 3.473885 2.190290 4.570280 4.220068 3.962044 1.094669 2.921247 3.459858 2.190693 5.292570 5.292403 5.057902 0.000000 3.694037 2.125674 4.156207 2.900331 4.393480 3.253297 5.279238 3.169511 1.105814 5.432357 4.546257 5.227981 4.912409 6.249868 2.754813 0.000000 2.468937 2.078404 4.380219 3.421886 4.060904 2.571155 5.718893 4.195337 1.102391 6.217898 5.580660 4.641476 4.641134 6.548089 4.023524 1.799016 0.000000 3.694176 2.125673 4.156367 2.900407 4.393656 3.253245 5.279430 3.169559 1.105815 5.432517 4.546360 4.912976 5.227867 6.250093 2.754760 1.799530 1.799003 0.000000 7.056631 5.298731 3.426655 3.895484 4.830710 5.805748 2.183798 3.453659 6.379363 1.095097 2.176298 5.208452 5.208513 2.519132 4.357580 6.480135 7.311702 6.480309 0.000000 6.953999 4.700225 3.914362 3.411725 5.404479 5.744542 3.449967 2.175105 5.259614 2.175275 1.095848 5.998862 5.998794 4.353859 2.514191 5.136514 6.340139 5.136591 2.498812 0.000000 2.3237412 0.9006896 0.6545143 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3430 LenP2D= 12488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.07D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.499614446732 -477.436454449452 0.063159997279 -477.647332278562 -0.210877829110 -477.677709369415 -0.030377090852 -477.720094925215 -0.042385555801 -477.722208822453 -0.002113897237 -477.722341304614 -0.000132482161 -477.722365991763 -0.000024687150 -477.722366949650 -0.000000957887 -477.722370199362 -0.000003249712 -477.722370265190 -0.000000065828 -477.722370282227 -0.000000017037 -477.722370313634 -0.000000031408 -477.722370320767 -0.000000007133 -477.722370321003 -0.000000000236 -477.722370321014 -0.000000000010 -477.722370321012 0.000000000002 -477.722370321 17 4.760601912389e+02 -2.272864447989e+03 7.389800611229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 2818572288 MDV= 2784417859 LenX= 2784417859 LenY= 2784401034 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07228094e+00 5.18927566e-01 3.36161007e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.054277434 0.004245063 0.000003965 0.011912924 -0.000497947 -0.000042274 -0.001166377 -0.020069803 0.000033813 0.007447986 0.002691908 0.000053496 -0.005310639 0.009853939 -0.000009758 -0.037602597 -0.009887949 0.000017437 -0.002371766 -0.005236431 -0.000027513 -0.001379672 0.016358888 -0.000052539 -0.000838159 0.002429467 -0.000013309 -0.016111610 0.004383026 -0.000009047 -0.011012649 -0.002212195 0.000039265 0.004115990 -0.008005141 0.002007706 0.004135520 -0.008026587 -0.002031422 -0.000846668 -0.007447323 0.000006613 0.001680644 0.007220440 0.000002377 -0.000616483 0.007564380 -0.005048924 0.004750704 -0.003453714 0.000002848 -0.000618528 0.007588913 0.005071607 -0.005963476 -0.001354411 -0.000002574 -0.004482580 0.003855477 -0.000001768 0.054277434 0.010392118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.730680040248 -477.730695827470 -0.000015787223 -477.730688863600 0.000006963870 -477.730698868392 -0.000010004792 -477.730699238219 -0.000000369827 -477.730699269623 -0.000000031404 -477.730699274216 -0.000000004593 -477.730699274497 -0.000000000281 -477.730699274512 -0.000000000015 -477.730699274521 -0.000000000009 -477.730699275 10 4.753631911721e+02 -2.256054240367e+03 7.310085533563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 2818572288 MDV= 2784417859 LenX= 2784417859 LenY= 2784401034 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.94148 2.18314 3.18194 -0.48797 -0.29838 0.00047 -0.16485 -0.15612 0.19787 -0.00078 -0.19479 -0.08834 0.58355 -0.22133 -0.27558 -0.72314 1.04645 -0.55679 -0.68260 0.00078 -0.07860 -0.00085 -2.30532 -1.00355 -0.50019 -0.21054 2.92442 0.90550 -0.69932 2.79779 -0.50189 -0.14897 -0.08915 -0.05587 -0.09386 -0.03953 -0.03725 -0.00607 -0.03825 0.06622 -0.02282 -0.09016 -0.01634 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|20 H 1S|2S 1.13252 0.85918 0.97544 0.84854 1.03881 1.30601 1.03295 0.21804 0.44210 0.37815 1.15918 0.83101 0.82338 0.71234 0.96459 0.97101 1.15285 0.08522 0.07284 0.43369 1.17433 0.81401 0.75165 0.39459 0.91721 0.89197 0.79800 -0.08511 -0.13321 0.21115 1.17437 0.81392 0.76499 0.32993 0.82794 0.94619 0.80963 -0.05626 -0.08691 0.21044 1.17419 0.81416 0.72209 0.68842 0.85821 0.90950 0.94227 0.07528 0.17085 0.25765 1.17458 0.81409 0.79104 0.25619 0.87832 0.85715 0.73271 0.06249 0.14118 0.16686 1.17438 0.81409 0.75074 0.55459 0.91196 0.94091 0.76238 0.02832 0.19614 0.24161 1.17432 0.81414 0.74736 0.52149 0.90571 0.93207 0.79558 0.01908 0.15917 0.26560 1.17421 0.81442 0.73279 0.70929 0.94588 0.80181 0.95443 0.20586 0.10445 0.20183 1.17440 0.81420 0.75289 0.52339 0.93082 0.90614 0.77135 0.13670 -0.01615 0.25523 1.17442 0.81416 0.75542 0.53575 0.92129 0.92380 0.75370 0.06405 0.02611 0.24549 0.50295 0.23187 0.50295 0.23184 0.51552 0.24349 0.51456 0.24113 0.50967 0.25585 0.50345 0.22361 0.50968 0.25585 0.51560 0.25637 0.51565 0.25823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C H H H H H H H H H -0.231751 -0.206109 0.265405 0.265755 -0.612630 0.125379 -0.375129 -0.334519 -0.644966 -0.248958 -0.214203 0.265175 0.265214 0.240988 0.244309 0.234480 0.272938 0.234475 0.228027 0.226121 0.00000 -1.14301846e+00 4.52581447e-01 4.68033420e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9053 1.1503 0.0001 3.1247 -74.1880 -53.2396 -66.6424 4.8993 0.0009 -0.0001 -9.4980 11.4504 -1.9523 4.8993 0.0009 -0.0001 -74.7937 -4.1606 -0.0275 0.5160 15.4859 -0.0047 9.8321 -3.9091 -0.0081 -0.0012 -1600.7854 -609.1417 -82.9028 39.7674 0.0264 -10.1704 0.0025 0.0276 0.0006 -332.9695 -281.6457 -123.0741 0.0001 0.0069 -8.1327 0 -477.7306993 6.487E-9 9.096E-5 -7.0615568,8.5130796,-1.4515228,3.6425037,0.000642,-0.000053 C01 [X(C9H9N1O1)] -1.1430185 0.4525814 0.0000468 @ -0.000200684 -0.000114185 0.000036892 -0.000134700 -0.000023439 0.000024330 0.000046124 -0.000191908 -0.000004160 -0.000026477 0.000196435 -0.000001060 0.000306626 0.000323040 0.000036196 -0.000040642 -0.000085313 -0.000100220 0.000111277 -0.000053418 0.000001993 0.000059699 -0.000167843 0.000000945 0.000125707 0.000046720 0.000006074 0.000005374 0.000013222 -0.000001604 -0.000105594 0.000157208 0.000000197 -0.000056308 -0.000037415 -0.000013036 -0.000048013 -0.000024778 0.000014634 -0.000041425 0.000037349 0.000000939 -0.000005156 0.000007961 0.000000330 0.000013456 -0.000027052 0.000028712 -0.000084176 0.000008010 -0.000001875 0.000013429 -0.000023861 -0.000029104 0.000021824 -0.000020428 -0.000000023 0.000039662 -0.000020304 -0.000000160 138.1024 AuxInfo=1/0/N:9,10,11,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NC3C3CC3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s3;s1s2s5;s3;s4;s2;s7;s8s10;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000006096 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:9,10,11,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NC3C3CC3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s3;s1s2s5;s3;s4;s2;s7;s8s10;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5466.inp" -scrdir="/scratch/" chk=000006096-Freq.chk nprocshared=8 mem=21GB #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 000006096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000396 0.000104 0.002405 0.000802 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.039742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.9518129760 128 300 128 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:9,10,11,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NC3C3CC3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s3;s1s2s5;s3;s4;s2;s7;s8s10;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.368892 0.000000 3.643336 2.322073 0.000000 3.543727 1.418896 1.423814 0.000000 2.524130 2.376110 1.516237 2.383314 0.000000 1.259023 1.411606 2.409611 2.337817 1.543954 0.000000 5.013144 3.641030 1.402033 2.444848 2.665565 3.799175 0.000000 4.859053 2.544789 2.476725 1.407411 3.732625 3.704971 2.867376 0.000000 2.940129 1.460949 3.731938 2.558400 3.791191 2.528117 4.971836 3.139686 0.000000 6.018677 4.204647 2.433716 2.800435 3.907048 4.761610 1.421418 2.467079 5.295575 0.000000 5.949570 3.779409 2.818573 2.415952 4.310499 4.718317 2.460812 1.418184 4.545099 1.414267 0.000000 2.864990 3.126308 2.205485 3.155252 1.105186 2.175711 3.079996 4.443547 4.469530 4.379693 4.917957 0.000000 2.864696 3.126122 2.205500 3.155141 1.105191 2.175744 3.080079 4.443423 4.469206 4.379723 4.917899 1.776374 0.000000 5.488312 4.497446 2.175445 3.444484 2.979258 4.369799 1.095879 3.963239 5.897677 2.189221 3.453633 3.154288 3.154445 0.000000 5.233266 2.869697 3.473885 2.190290 4.570279 4.220068 3.962043 1.094669 2.921247 3.459857 2.190692 5.292570 5.292402 5.057902 0.000000 3.694037 2.125674 4.156208 2.900331 4.393480 3.253297 5.279239 3.169511 1.105815 5.432356 4.546257 5.227982 4.912410 6.249868 2.754813 0.000000 2.468936 2.078404 4.380219 3.421885 4.060903 2.571155 5.718893 4.195338 1.102392 6.217898 5.580661 4.641476 4.641134 6.548089 4.023525 1.799017 0.000000 3.694175 2.125673 4.156367 2.900406 4.393655 3.253244 5.279430 3.169559 1.105814 5.432517 4.546360 4.912976 5.227866 6.250093 2.754761 1.799531 1.799003 0.000000 7.056631 5.298731 3.426655 3.895485 4.830710 5.805747 2.183797 3.453660 6.379363 1.095098 2.176298 5.208452 5.208513 2.519132 4.357580 6.480136 7.311703 6.480309 0.000000 6.953999 4.700225 3.914363 3.411725 5.404479 5.744542 3.449966 2.175104 5.259613 2.175275 1.095848 5.998862 5.998794 4.353859 2.514190 5.136513 6.340139 5.136591 2.498812 0.000000 C9H9NO 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 0 138.1024 AuxInfo=1/0/N:9,10,11,7,8,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NC3C3CC3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s3;s1s2s5;s3;s4;s2;s7;s8s10;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.3237413 0.9006897 0.6545144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3430 LenP2D= 12488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.07D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.517024697923 -477.409825697234 0.107199000689 -477.658958904585 -0.249133207351 -477.696140602304 -0.037181697719 -477.727347353483 -0.031206751179 -477.730487940306 -0.003140586822 -477.730675941711 -0.000188001406 -477.730712148882 -0.000036207170 -477.730713772162 -0.000001623280 -477.730718525421 -0.000004753259 -477.730718509933 0.000000015488 -477.730718627564 -0.000000117630 -477.730718656703 -0.000000029140 -477.730718673907 -0.000000017204 -477.730718674606 -0.000000000699 -477.730718674624 -0.000000000019 -477.730718674629 -0.000000000005 -477.730718675 17 4.753630113449e+02 -2.256053968305e+03 7.310084253091e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227922. IVT= 69746 IEndB= 69746 NGot= 2818572288 MDV= 2784417647 LenX= 2784417647 LenY= 2784400822 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 3.34D+02 1.14D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 7.96D+01 2.07D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 4.14D-01 9.91D-02. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 2.26D-04 1.76D-03. 40 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 5.30D-08 2.95D-05. 9 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 1.07D-11 6.14D-07. 1 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 1.27D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.650 4.526 111.450 -0.003 -0.001 50.649 288.588 19.766 220.148 -0.011 -0.003 77.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT458.500S 2017-04-14T13:41:24.000+02:00 -18.74289 -14.05018 -10.00620 -9.95408 -9.93641 -9.92239 -9.92096 -9.91540 -9.91509 -9.91433 -9.90882 -0.95767 -0.88819 -0.78074 -0.73286 -0.68680 -0.65369 -0.63945 -0.55988 -0.54850 -0.51168 -0.47469 -0.44322 -0.43664 -0.40849 -0.40419 -0.39631 -0.39501 -0.37566 -0.35826 -0.34583 -0.33355 -0.32818 -0.32532 -0.30918 -0.26751 -0.23135 -0.21256 -0.19184 -0.05016 -0.04388 -0.01302 0.07543 0.08058 0.09345 0.09618 0.11111 0.12168 0.12582 0.13551 0.15394 0.15969 0.16515 0.17287 0.18809 0.19433 0.20584 0.21343 0.22063 0.24776 0.24867 0.26047 0.26893 0.28918 0.29804 0.30726 0.32196 0.33658 0.34480 0.35508 0.35727 0.37102 0.37699 0.39488 0.40138 0.40991 0.41336 0.42408 0.42802 0.45455 0.45775 0.47324 0.49936 0.50513 0.52886 0.54341 0.60373 0.60998 0.62075 0.65024 0.65193 0.70005 0.71097 0.73542 0.78610 0.83516 0.84384 0.89374 0.91068 0.92292 0.93013 0.96498 0.98297 0.98962 1.05716 1.07020 1.09889 1.10440 1.13118 1.14843 1.16369 1.22971 1.27282 1.37936 1.44862 1.49890 1.67544 22.27816 22.44758 22.52413 22.54440 22.57666 22.62990 22.66029 22.68722 22.77558 31.51969 41.55300 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 O N C C C C C C C C C H H H H H H H H H -0.231754 -0.206160 0.265318 0.265732 -0.612614 0.125380 -0.375072 -0.334462 -0.644949 -0.248973 -0.214202 0.265171 0.265210 0.240984 0.244326 0.234486 0.272929 0.234483 0.228034 0.226131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.231754 -0.206160 0.265318 0.265732 -0.082233 0.125380 -0.134088 -0.090136 0.096949 -0.020939 0.011929 0.00000 1.12304755e+00 4.99949127e-01 -4.77032063e-05 1.44649933e+02 4.52601476e+00 1.11449541e+02 -3.47747108e-03 -7.80685994e-04 5.06489287e+01 -0.0005 0.0001 0.0008 3.7653 9.2621 12.3920 111.5558 132.7888 159.2885 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 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 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