Gaussian 09 GINC-KIMIK2103 CBGUSER 000123357 EM64L-G09RevD.01 27-Aug-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 144.1284 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28243.inp" -scrdir="/scratch/" chk=000123357.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 000123357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 2 3 4 5 6 7 11 9 13 8 14 10 15 8 16 17 10 18 19 12 20 1.4152 1.4042 1.4045 1.4045 1.4044 1.3951 1.4354 1.3953 1.0871 1.3951 1.088 1.3952 1.088 1.3917 1.0877 1.0861 1.3917 1.0861 1.0861 1.1964 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 1 1 9 2 2 8 2 2 10 3 3 8 5 5 7 4 4 10 6 6 9 1 1 1 2 2 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 3 4 4 5 6 6 7 11 11 9 13 13 8 14 14 10 15 15 8 16 16 7 17 17 10 18 18 9 19 19 119.2839 119.2755 121.4406 119.2755 119.2768 121.4477 120.6757 122.3603 116.964 120.6782 121.9919 117.3299 120.667 120.5403 118.7926 120.6815 120.5369 118.7816 120.0461 121.057 118.8968 120.0518 119.9277 120.0205 120.0406 119.9722 119.9872 120.0474 119.9458 120.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 3 11 3 11 11 12 11 12 12 20 12 20 13 13 13 13 -1 -1 -2 -2 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9704 180.0073 179.9993 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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 13 13 2 2 14 14 2 2 15 15 3 3 16 16 4 4 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 5 6 5 6 7 11 7 11 9 13 9 13 8 14 8 14 10 15 10 15 8 16 8 16 10 18 10 18 7 17 7 17 9 19 9 19 5 17 5 17 6 19 6 19 0.0048 -180.0 -179.9953 -0.0001 -0.0048 -179.9809 179.9953 0.0193 -0.0046 -179.9984 179.9952 0.0014 -0.0048 179.9986 -179.9999 0.0036 0.0048 -179.9925 179.9999 0.0025 0.0048 -179.9953 179.9821 -0.018 0.0048 180.0 179.9988 -0.0059 0.0048 -179.9952 -179.9986 0.0014 -0.0048 -179.9987 179.9926 -0.0013 -0.0047 179.9953 179.9954 -0.0047 0.0 179.9939 -179.9953 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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= 3916 NPrTT= 20376 LenC2= 3748 LenP2D= 13628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.43D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01978 0.01995 0.02001 0.02044 0.02084 0.02090 0.02092 0.02093 0.02093 0.02154 0.02163 0.02168 0.02169 0.02180 0.02180 0.02252 0.03149 0.07313 0.08585 0.12356 0.13383 0.16000 0.16000 0.16000 0.16004 0.16013 0.21028 0.22004 0.22109 0.22606 0.23978 0.24576 0.24957 0.34544 0.35041 0.35075 0.35142 0.35243 0.35265 0.35301 0.35673 0.37994 0.39120 0.40885 0.41564 0.41945 0.43666 0.45644 0.45674 0.45771 0.46100 0.46628 0.48716 1.06086 RFO step: Lambda=-3.91931737D-07. 1 2 3 0.00090696 0.00000143 0.00000000 0.00000090 0.00000001 0.00000001 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 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 2.73793 2.74200 2.70767 2.70989 2.71149 2.66209 2.71390 2.64092 2.06948 2.64029 2.07178 2.63789 2.07217 2.69276 2.06857 2.06933 2.70392 2.07019 2.07014 2.33518 2.03022 2.07493 2.07464 2.13361 2.08596 2.07805 2.11917 2.08842 2.10408 2.09069 2.10744 2.07312 2.10263 2.10479 2.07608 2.10232 2.10910 2.07249 2.10160 2.11077 2.07868 2.09373 2.10150 2.09855 2.08314 2.10221 2.09437 2.08661 2.09493 2.09921 2.08904 3.13044 3.15459 3.14142 3.13915 -0.00001 3.14159 3.14158 -0.00001 0.00003 3.14155 -3.14157 -0.00004 0.00001 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00003 3.14157 -3.14155 0.00004 0.00000 3.14158 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00004 -0.00001 -0.00006 -0.00002 -0.00007 0.00004 -0.00011 -0.00007 0.00000 -0.00012 0.00002 -0.00007 0.00002 -0.00005 0.00001 0.00003 -0.00008 0.00003 0.00002 0.00016 0.00006 -0.00004 -0.00003 0.00007 -0.00002 -0.00004 0.00006 0.00002 -0.00006 0.00004 0.00004 -0.00008 0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00006 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00016 0.00006 0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 -0.00007 -0.00013 -0.00022 0.00020 -0.00017 -0.00012 0.00005 -0.00022 0.00009 -0.00011 0.00009 -0.00021 -0.00001 0.00006 -0.00017 0.00005 0.00002 0.00015 0.00010 -0.00013 -0.00020 0.00032 -0.00017 -0.00020 0.00037 0.00011 -0.00022 0.00011 0.00026 -0.00071 0.00044 0.00022 -0.00032 0.00010 0.00029 -0.00040 0.00011 -0.00010 -0.00050 0.00059 0.00006 -0.00015 0.00009 -0.00010 -0.00018 0.00028 -0.00006 -0.00020 0.00026 0.00177 0.00023 0.00018 0.00237 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00006 -0.00006 0.00003 0.00001 -0.00005 -0.00011 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00003 0.00001 0.00006 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00009 -0.00008 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00015 -0.00011 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00034 -0.00010 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00006 -0.00013 -0.00010 -0.00021 0.00015 -0.00027 -0.00015 0.00003 -0.00026 0.00008 -0.00014 0.00007 -0.00018 0.00001 0.00008 -0.00020 0.00008 0.00005 0.00016 0.00016 -0.00012 -0.00016 0.00028 -0.00016 -0.00020 0.00035 0.00015 -0.00024 0.00009 0.00025 -0.00061 0.00036 0.00023 -0.00029 0.00007 0.00028 -0.00038 0.00011 -0.00014 -0.00035 0.00049 0.00004 -0.00011 0.00008 -0.00010 -0.00016 0.00026 -0.00007 -0.00015 0.00022 0.00211 0.00013 0.00015 0.00241 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 2.73821 2.74194 2.70754 2.70979 2.71128 2.66224 2.71363 2.64077 2.06951 2.64003 2.07186 2.63776 2.07224 2.69258 2.06858 2.06941 2.70372 2.07027 2.07019 2.33534 2.03038 2.07481 2.07448 2.13389 2.08581 2.07786 2.11952 2.08857 2.10384 2.09077 2.10769 2.07250 2.10299 2.10501 2.07578 2.10239 2.10937 2.07211 2.10171 2.11063 2.07834 2.09422 2.10154 2.09844 2.08321 2.10211 2.09420 2.08687 2.09486 2.09906 2.08927 3.13255 3.15471 3.14158 3.14156 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000042 0.004819 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.343938e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 2 3 4 5 6 7 11 9 13 8 14 10 15 8 16 17 10 18 19 12 20 1.4489 1.451 1.4328 1.434 1.4349 1.4087 1.4361 1.3975 1.0951 1.3972 1.0963 1.3959 1.0965 1.4249 1.0946 1.095 1.4309 1.0955 1.0955 1.2357 1.0743 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 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 2 2 3 1 1 5 1 1 7 1 1 9 2 2 8 2 2 10 3 3 8 5 5 7 4 4 10 6 6 9 1 1 1 2 2 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 3 4 4 5 6 6 7 11 11 9 13 13 8 14 14 10 15 15 8 16 16 7 17 17 10 18 18 9 19 19 118.8848 118.8682 122.247 119.5168 119.0636 121.4196 119.6578 120.5548 119.7874 120.7475 118.7809 120.4716 120.5954 118.9504 120.4542 120.8425 118.7447 120.4128 120.9382 119.0998 119.9619 120.4069 120.2381 119.3549 120.4476 119.9985 119.5539 120.0306 120.2761 119.6933 -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 = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A31 A32 A33 3 11 3 11 12 11 12 20 12 13 13 13 -1 -1 -2 179.3609 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 180.7445 179.9904 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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 13 13 2 2 14 14 2 2 15 15 3 3 16 16 4 4 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 5 6 5 6 7 11 7 11 9 13 9 13 8 14 8 14 10 15 10 15 8 16 8 16 10 18 10 18 7 17 7 17 9 19 9 19 5 17 5 17 6 19 6 -0.0004 -180.0003 -180.0005 -0.0004 0.0015 -180.0025 180.0016 -0.0024 0.0005 -180.0001 180.0004 -0.0002 -0.0007 180.0003 -180.0008 0.0001 0.0 180.0 180.0002 0.0002 -0.0015 -180.0015 180.0025 0.0024 -0.0002 -180.0005 180.0004 0.0001 0.0007 180.0009 -180.0002 -0.0001 0.0002 180.0 180.0002 0.0 0.0004 180.0002 180.0004 0.0003 -0.0001 -180.0 180.0001 -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|-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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.415219 0.000000 1.404225 2.432859 0.000000 1.404494 2.432986 2.449885 0.000000 2.432986 1.404494 2.788888 3.712305 0.000000 2.432893 1.404366 3.712010 2.788806 2.450093 0.000000 2.432503 2.808423 1.395101 3.723658 2.414096 4.212717 0.000000 2.808335 2.432643 2.414015 4.212759 1.395114 3.723740 1.391716 0.000000 2.432917 2.808652 3.723792 1.395273 4.213075 2.414113 4.865364 5.060560 0.000000 2.808583 2.432778 4.212738 2.414097 3.723958 1.395196 5.060436 4.865364 1.391716 0.000000 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-1.14922 0.11618 0.26948 -0.19318 0.88030 0.67365 1.38175 1.08300 1.00193 -0.47770 -1.34363 -0.39596 0.61743 0.22652 0.12617 0.64368 0.43047 -0.08376 0.25147 -0.60276 0.28624 0.24434 0.79059 -3.35818 -0.13242 0.13946 -0.04756 0.01134 -0.11117 -0.09325 -0.01362 -0.08319 -0.06944 -0.01979 -0.05613 0.00033 -0.14078 -0.05488 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17425 0.81368 0.75705 0.41542 0.92751 0.93996 0.78839 -0.11380 -0.11990 0.20744 1.17427 0.81376 0.75935 0.38478 0.93776 0.93460 0.78009 -0.18713 -0.20343 0.20185 1.17425 0.81382 0.75838 0.39375 0.92090 0.92209 0.81093 -0.15608 -0.01160 0.21698 1.17434 0.81396 0.75320 0.54258 0.94188 0.93618 0.75448 0.12085 0.11678 0.23611 1.17435 0.81398 0.75417 0.54492 0.94029 0.93357 0.75510 0.17286 0.11787 0.24184 1.17434 0.81398 0.75287 0.54365 0.92911 0.94161 0.76044 0.09890 0.17431 0.24659 1.17435 0.81397 0.75439 0.54219 0.95430 0.92142 0.75645 0.20016 0.05606 0.23606 1.17436 0.81412 0.75474 0.51143 0.92826 0.94627 0.75824 -0.03041 0.13263 0.24484 1.17437 0.81410 0.75572 0.51283 0.92873 0.94526 0.75354 -0.01427 0.13380 0.24439 1.17437 0.81411 0.75541 0.51643 0.94749 0.92603 0.75483 0.14475 -0.02891 0.24120 1.17448 0.81365 0.76549 0.20743 0.89153 0.89243 0.80629 0.05798 0.05631 0.17392 1.17448 0.81402 0.74107 0.54468 0.89998 0.89517 0.79561 0.20240 0.20116 0.23439 0.51730 0.22650 0.51949 0.23716 0.51959 0.23883 0.51777 0.22598 0.52008 0.24331 0.52034 0.24414 0.52054 0.24469 0.50322 0.21620 0.6255 0.3394 0.0002 0.7116 -59.4012 -57.7874 -74.7617 1.1810 0.0007 0.0003 4.5822 6.1960 -10.7782 1.1810 0.0007 0.0003 -0.7825 0.3331 0.0004 -8.8246 -12.2760 0.0057 -2.1079 0.0615 0.0018 0.0031 -1345.4607 -882.2262 -83.6353 57.4560 0.0080 17.7875 0.0001 0.0062 -0.0018 -319.2536 -300.0538 -203.8575 -0.0076 -0.0012 0.5047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.448852 0.000000 1.451004 2.497120 0.000000 1.432838 2.481278 2.525289 0.000000 2.490544 1.434011 2.856356 3.790715 0.000000 2.485512 1.434859 3.805018 2.837648 2.502093 0.000000 2.472402 2.848278 1.408717 3.797004 2.449069 4.283063 0.000000 2.859548 2.459274 2.465556 4.291908 1.397180 3.776401 1.424947 0.000000 2.460398 2.847632 3.798925 1.397514 4.281569 2.448491 4.932554 5.127162 0.000000 2.855147 2.461936 4.305803 2.454999 3.777047 1.395914 5.132075 4.921204 1.430853 0.000000 2.507308 3.817921 1.436137 2.945707 4.292277 4.992520 2.461111 3.774065 4.343072 5.203707 0.000000 3.626456 5.002129 2.671819 3.726685 5.527997 6.094931 3.591152 4.960284 5.086605 6.133973 1.235723 0.000000 2.182491 3.469916 2.747349 1.095121 4.668656 3.932767 4.146595 4.931366 2.168997 3.451439 2.589159 3.034564 0.000000 3.479006 2.186402 3.952691 4.664734 1.096337 2.725614 3.446317 2.169523 4.913866 4.116195 5.388603 6.624318 5.620296 0.000000 3.474321 2.185072 4.678987 3.934181 2.722415 1.096545 4.912481 4.113921 3.447490 2.168117 5.957154 7.100698 5.029298 2.485150 0.000000 3.462281 3.942904 2.163932 4.683983 3.436991 5.377701 1.094639 2.187857 5.908610 6.201822 2.670310 3.549348 4.851290 4.346550 5.989649 0.000000 3.954511 3.453789 3.448473 5.386944 2.166149 4.665110 2.181614 1.095042 6.197165 5.897239 4.641450 5.762767 6.009037 2.504316 4.818571 2.508454 0.000000 3.453062 3.943082 4.686460 2.164268 5.377045 3.435091 5.911519 6.198551 1.095495 2.189464 4.991862 5.534844 2.500590 5.991099 4.346132 6.838182 7.275870 0.000000 3.950542 3.456393 5.401264 3.441161 4.665069 2.165770 6.201944 5.897130 2.190959 1.095471 6.272714 7.160632 4.349299 4.819929 2.503315 7.279203 6.822965 2.513847 0.000000 4.651459 6.051266 3.746146 4.579401 6.602237 7.094024 4.614135 6.004941 5.878319 7.027075 2.310021 1.074347 3.733531 7.698541 8.121051 4.446648 6.765543 6.181929 8.015945 0.000000 1.4405088 0.9294698 0.5649458 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= 135 135 135 135 135 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 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 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= 3916 NPrTT= 20376 LenC2= 3743 LenP2D= 13555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.40D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -461.213143173496 -461.283586496099 -0.070443322603 -461.367462611333 -0.083876115235 -461.366085326366 0.001377284968 -461.371564476981 -0.005479150616 -461.372538154966 -0.000973677985 -461.372560700977 -0.000022546011 -461.372566123005 -0.000005422028 -461.372498779645 0.000067343360 -461.372498624101 0.000000155544 -461.372498880509 -0.000000256409 -461.372498904426 -0.000000023917 -461.372498911719 -0.000000007293 -461.372498912083 -0.000000000364 -461.372498912104 -0.000000000021 -461.372498912116 -0.000000000011 -461.372498912 16 4.596916769688e+02 -2.250610696978e+03 7.397185629049e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46085253e-01 1.33522906e-01 9.13329359e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000887676 -0.012943677 -0.000009486 0.006563380 0.007916170 0.000007652 -0.037385919 -0.001513217 0.000037844 0.012133668 -0.022483284 -0.000009855 -0.008510417 0.021562762 -0.000006722 0.021916919 -0.008015506 -0.000000485 -0.013258474 -0.002368695 -0.000011375 0.016339258 0.015675215 0.000000069 -0.016753485 -0.016048437 0.000003372 0.016892185 0.020034071 0.000008519 0.057374936 0.050782722 -0.000030521 -0.052114927 -0.052685853 0.000008926 -0.007881192 -0.000165081 0.000002508 0.005715993 0.002423314 0.000001147 0.001782892 0.005895504 -0.000002729 -0.005079843 -0.002726679 0.000000111 -0.001649785 0.005883908 0.000003000 0.001384112 -0.006198530 -0.000002364 0.006513602 -0.000796034 -0.000001757 -0.004870580 -0.004228672 0.000002146 0.057374936 0.016844650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.383575386779 -461.383582941691 -0.000007554912 -461.383582809574 0.000000132117 -461.383582987960 -0.000000178387 -461.383583003333 -0.000000015372 -461.383583008186 -0.000000004853 -461.383583008472 -0.000000000286 -461.383583008476 -0.000000000004 -461.383583008488 -0.000000000012 -461.383583008 9 4.588640297690e+02 -2.231290441550e+03 7.305381623728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17435 0.81374 0.75204 0.48953 0.90374 0.92292 0.77419 -0.12081 -0.12397 0.21639 1.17436 0.81382 0.75508 0.45191 0.91995 0.91735 0.76881 -0.19032 -0.20735 0.20959 1.17430 0.81388 0.75572 0.42390 0.90343 0.91495 0.80684 -0.15993 -0.03293 0.22309 1.17438 0.81398 0.75314 0.55345 0.93855 0.92337 0.75191 0.10741 0.11565 0.24010 1.17439 0.81400 0.75414 0.55741 0.93636 0.92120 0.75145 0.16831 0.11668 0.24601 1.17438 0.81401 0.75302 0.55263 0.91586 0.93828 0.75765 0.10201 0.16673 0.25099 1.17440 0.81401 0.75365 0.56388 0.94560 0.90791 0.75108 0.19472 0.05650 0.24177 1.17440 0.81416 0.75415 0.52511 0.91940 0.93611 0.75616 -0.02691 0.13042 0.24774 1.17442 0.81413 0.75528 0.52916 0.91886 0.93469 0.74960 -0.01546 0.13100 0.24776 1.17441 0.81415 0.75471 0.53314 0.93747 0.91616 0.75140 0.13974 -0.02443 0.24518 1.17451 0.81375 0.76513 0.25692 0.87472 0.88525 0.79762 0.06505 0.05363 0.18397 1.17452 0.81409 0.74494 0.55705 0.87895 0.88597 0.78661 0.20343 0.19960 0.24407 0.51315 0.23417 0.51543 0.24453 0.51563 0.24682 0.51434 0.23495 0.51562 0.25319 0.51580 0.25477 0.51594 0.25470 0.49795 0.22153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H H H 0.197867 0.386817 0.176738 -0.371930 -0.439961 -0.425558 -0.403526 -0.230735 -0.239438 -0.241944 0.129440 -0.489243 0.252675 0.240040 0.237546 0.250709 0.231191 0.229432 0.229361 0.280519 0.00000 2.50304405e-01 1.36064720e-01 1.18119593e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6362 0.3458 0.0030 0.7241 -59.1992 -57.4433 -75.5616 1.4998 -0.0108 -0.0069 4.8689 6.6247 -11.4936 1.4998 -0.0108 -0.0069 1.0396 0.3315 0.0218 -9.5958 -13.3875 0.0563 -1.7160 0.1694 0.0284 0.0338 -1381.0010 -914.3124 -85.4876 58.2424 -0.2352 19.7377 -0.0838 -0.0709 -0.0464 -323.2395 -309.8513 -212.9043 -0.1349 -0.1012 -1.0115 0 -461.383583 6.939E-9 8.064E-5 3.6198813,4.9253335,-8.5452148,1.1150496,-0.0080427,-0.0051591 C01 [X(C12H8)] 0.2503044 0.1360647 0.0011812 @ -0.000110107 -0.000178876 -0.000000083 0.000167767 0.000133038 0.000002223 -0.000107564 0.000012264 -0.000031308 0.000160474 0.000031112 0.000000844 -0.000200224 -0.000031492 -0.000001396 -0.000067076 -0.000172027 -0.000000001 0.000027390 0.000142065 0.000000065 0.000118978 -0.000098608 0.000003043 -0.000008194 0.000096469 0.000000387 -0.000087552 -0.000011678 -0.000000387 0.000277208 0.000114300 0.000011304 -0.000081234 -0.000048942 0.000067205 -0.000052237 0.000039238 -0.000000792 0.000044244 -0.000003151 -0.000000237 -0.000007514 0.000022064 0.000000145 -0.000007661 -0.000023309 -0.000001051 0.000013482 0.000034453 0.000000316 -0.000022669 -0.000045093 -0.000000310 0.000018844 -0.000003702 0.000000036 -0.000076356 -0.000008126 -0.000050004 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000123357 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C12H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28375.inp" -scrdir="/scratch/" chk=000123357-Freq.chk nprocshared=12 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 000123357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000280 0.000079 0.005365 0.001256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.976941e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.5046758275 136 320 136 40 40 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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.448853 0.000000 1.451005 2.497120 0.000000 1.432837 2.481277 2.525288 0.000000 2.490544 1.434011 2.856356 3.790715 0.000000 2.485511 1.434858 3.805017 2.837647 2.502093 0.000000 2.472402 2.848278 1.408717 3.797004 2.449069 4.283063 0.000000 2.859548 2.459274 2.465556 4.291907 1.397181 3.776401 1.424947 0.000000 2.460398 2.847633 3.798925 1.397514 4.281569 2.448491 4.932554 5.127163 0.000000 2.855146 2.461935 4.305802 2.454997 3.777047 1.395914 5.132074 4.921203 1.430853 0.000000 2.507309 3.817922 1.436137 2.945707 4.292278 4.992520 2.461111 3.774065 4.343073 5.203707 0.000000 3.626457 5.002130 2.671819 3.726686 5.527997 6.094930 3.591152 4.960283 5.086605 6.133972 1.235723 0.000000 2.182491 3.469916 2.747349 1.095122 4.668656 3.932767 4.146595 4.931366 2.168997 3.451439 2.589159 3.034563 0.000000 3.479006 2.186402 3.952692 4.664734 1.096337 2.725614 3.446317 2.169524 4.913867 4.116195 5.388603 6.624318 5.620297 0.000000 3.474321 2.185072 4.678987 3.934181 2.722416 1.096546 4.912481 4.113921 3.447490 2.168118 5.957155 7.100699 5.029299 2.485150 0.000000 3.462282 3.942904 2.163933 4.683983 3.436991 5.377701 1.094640 2.187857 5.908611 6.201822 2.670310 3.549348 4.851290 4.346550 5.989650 0.000000 3.954511 3.453789 3.448472 5.386943 2.166149 4.665110 2.181614 1.095042 6.197165 5.897239 4.641450 5.762767 6.009037 2.504316 4.818571 2.508454 0.000000 3.453062 3.943082 4.686460 2.164268 5.377045 3.435091 5.911519 6.198551 1.095495 2.189464 4.991863 5.534844 2.500590 5.991100 4.346133 6.838182 7.275871 0.000000 3.950541 3.456392 5.401263 3.441160 4.665068 2.165770 6.201943 5.897129 2.190958 1.095471 6.272714 7.160632 4.349300 4.819929 2.503315 7.279203 6.822964 2.513847 0.000000 4.651459 6.051266 3.746146 4.579402 6.602237 7.094024 4.614135 6.004941 5.878319 7.027075 2.310021 1.074348 3.733531 7.698541 8.121052 4.446647 6.765543 6.181929 8.015945 0.000000 C12H8 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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:20C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.4405088 0.9294698 0.5649458 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= 3916 NPrTT= 20376 LenC2= 3743 LenP2D= 13555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.40D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -461.242889652696 -461.304011352278 -0.061121699582 -461.374966274697 -0.070954922419 -461.373920250916 0.001046023781 -461.381925423182 -0.008005172265 -461.383571131069 -0.001645707888 -461.383626434659 -0.000055303590 -461.383634319957 -0.000007885298 -461.383635934064 -0.000001614107 -461.383589101723 0.000046832341 -461.383589112706 -0.000000010983 -461.383589176904 -0.000000064198 -461.383589205515 -0.000000028611 -461.383589210405 -0.000000004889 -461.383589210999 -0.000000000594 -461.383589211007 -0.000000000008 -461.383589211005 0.000000000002 -461.383589211 17 4.588639938280e+02 -2.231290390940e+03 7.305381320731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760944. IVT= 76750 IEndB= 76750 NGot= 2818572288 MDV= 2775096953 LenX= 2775096953 LenY= 2775078016 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= 9316 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690246. 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= 9316 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= 6.10D-15 1.59D-09 XBig12= 5.37D+02 1.34D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.10D-15 1.59D-09 XBig12= 9.62D+01 1.64D+00. 60 vectors produced by pass 2 Test12= 6.10D-15 1.59D-09 XBig12= 1.12D+00 1.90D-01. 60 vectors produced by pass 3 Test12= 6.10D-15 1.59D-09 XBig12= 4.04D-04 4.88D-03. 46 vectors produced by pass 4 Test12= 6.10D-15 1.59D-09 XBig12= 1.07D-07 3.60D-05. 10 vectors produced by pass 5 Test12= 6.10D-15 1.59D-09 XBig12= 1.63D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 6.10D-15 1.59D-09 XBig12= 2.46D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.756 7.527 162.467 0.018 0.015 48.650 384.718 29.320 382.461 0.053 0.053 70.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.500S 2017-08-27T09:43:56.000+02:00 -9.93793 -9.92569 -9.92341 -9.91864 -9.91653 -9.91434 -9.91390 -9.91169 -9.91124 -9.91111 -9.90937 -9.90801 -0.80337 -0.75458 -0.72409 -0.67951 -0.67787 -0.65254 -0.57871 -0.55963 -0.55449 -0.49327 -0.46608 -0.46203 -0.44853 -0.41889 -0.40294 -0.38314 -0.37772 -0.36013 -0.35929 -0.33774 -0.30613 -0.30542 -0.30065 -0.28229 -0.24754 -0.23892 -0.22861 -0.19507 -0.08493 -0.04704 -0.03104 0.00208 0.02965 0.06468 0.09338 0.10483 0.10698 0.12235 0.12925 0.13296 0.14084 0.14138 0.14891 0.17799 0.19376 0.19576 0.21122 0.22155 0.23893 0.24840 0.25384 0.26221 0.28088 0.28538 0.29477 0.31419 0.32808 0.33316 0.33942 0.34551 0.34813 0.35823 0.36575 0.36749 0.37559 0.37742 0.39498 0.39619 0.39859 0.40213 0.41163 0.42048 0.43143 0.45146 0.45637 0.49224 0.50503 0.51905 0.52103 0.54115 0.57452 0.57690 0.58460 0.60357 0.62713 0.63589 0.68132 0.71919 0.72613 0.76711 0.80443 0.83172 0.85687 0.89916 0.93052 0.95084 0.96011 0.97566 0.98620 1.00179 1.01110 1.07093 1.12075 1.15674 1.16997 1.19760 1.22776 1.25175 1.30277 1.32184 1.42529 1.46514 22.24288 22.46480 22.49719 22.56901 22.58648 22.60962 22.66416 22.68829 22.72184 22.75378 22.76431 22.78860 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 C C C C C C C C C C C C H H H H H H H H 0.197870 0.386810 0.176733 -0.371936 -0.439959 -0.425554 -0.403523 -0.230736 -0.239441 -0.241941 0.129441 -0.489243 0.252677 0.240042 0.237546 0.250709 0.231192 0.229434 0.229362 0.280519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.197870 0.386810 0.176733 -0.119260 -0.199918 -0.188009 -0.152813 0.000456 -0.010007 -0.012580 0.129441 -0.208724 0.00000 2.50939947e-01 1.34892607e-01 1.18011678e-03 1.81755857e+02 7.52667002e+00 1.62467492e+02 1.84485743e-02 1.51523211e-02 4.86501566e+01 -0.0006 -0.0002 0.0006 9.1933 9.6839 16.5921 106.0051 126.9489 177.1615 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 106.0020 126.9484 177.1614 202.9914 338.1187 360.1276 433.6570 445.3981 473.4620 480.7440 534.8516 570.2218 580.5946 607.4870 650.7916 651.7014 685.1248 750.0674 786.3900 791.2842 823.9725 851.7038 889.0389 925.4358 969.1663 989.5064 997.9445 1014.6808 1032.8675 1075.6889 1147.8062 1171.9130 1181.4834 1234.0428 1240.1737 1275.4068 1360.7579 1400.3413 1417.7674 1437.8354 1451.6650 1513.2293 1582.7677 1587.7633 1628.8695 2123.1999 3123.0166 3127.1421 3134.8956 3146.7315 3149.5871 3164.7374 3167.0518 3428.9956 3.9866 4.2606 4.0899 3.8261 4.8850 4.0660 7.1172 3.2770 3.2400 6.1417 6.8478 6.9877 3.5292 1.2767 1.2288 3.1367 5.9552 1.3184 5.4382 1.7314 1.6147 4.9508 1.7809 1.4305 1.3742 1.3708 1.3466 4.2215 2.4627 2.2206 1.4197 1.1022 1.2316 1.6684 2.1896 1.8200 2.7706 2.5162 5.8594 2.5203 2.4785 3.8778 6.2819 5.9686 6.5208 6.2805 1.0862 1.0871 1.0885 1.0920 1.0946 1.1005 1.0987 1.1549 0.0264 0.0405 0.0756 0.0929 0.3290 0.3107 0.7886 0.3830 0.4279 0.8363 1.1542 1.3387 0.7009 0.2776 0.3066 0.7849 1.6470 0.4370 1.9815 0.6387 0.6459 2.1159 0.8293 0.7218 0.7605 0.7908 0.7901 2.5608 1.5479 1.5139 1.1020 0.8918 1.0129 1.4970 1.9842 1.7443 3.0226 2.9072 6.9393 3.0699 3.0774 5.2317 9.2720 8.8654 10.1936 16.6811 6.2420 6.2636 6.3027 6.3705 6.3977 6.4940 6.4927 8.0008 0.3594 0.5814 3.6484 3.0117 3.5270 0.7261 0.8334 7.4585 0.5782 0.7950 0.4179 1.4769 1.5026 76.7731 61.3813 4.0181 2.9301 2.1260 0.5232 85.5283 63.7197 1.3939 6.2129 0.0170 1.7825 2.8920 0.0181 8.5085 2.4016 6.2144 1.0940 1.8258 0.1986 0.5768 7.1200 3.9014 11.8264 5.7802 0.4675 2.6963 0.7379 9.9099 4.7989 2.6928 0.0496 8.6200 1.0345 1.4418 7.9939 13.0463 26.2226 40.8183 11.6424 92.6039 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.23 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.29 0.00 0.00 0.39 0.00 0.00 -0.19 0.00 0.00 -0.38 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 0.26 0.00 0.00 -0.22 0.00 0.00 -0.49 0.05 -0.06 0.00 0.01 -0.02 0.00 0.04 -0.10 0.00 0.12 -0.04 0.00 -0.04 -0.03 0.00 0.03 0.06 0.00 0.00 -0.11 0.00 -0.04 -0.08 0.00 0.14 0.03 0.00 0.09 0.08 0.00 -0.03 -0.04 0.00 -0.35 0.27 0.00 0.17 -0.08 0.00 -0.06 -0.01 0.00 -0.02 0.10 0.00 -0.01 -0.15 0.00 -0.08 -0.09 0.00 0.19 0.05 0.00 0.10 0.13 0.00 -0.57 0.48 0.00 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 -0.32 0.00 0.00 -0.31 0.00 0.00 -0.48 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.20 0.00 0.00 -0.42 0.00 0.00 0.25 0.00 0.00 0.25 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