Gaussian 09 GINC-KIMIK2069 CBGUSER 000138483 EM64L-G09RevD.01 12-Jul-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 100.0776 0 1 AuxInfo=1/0/N:7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:20NNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20068.inp" -scrdir="/scratch/" chk=000138483.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 2 3 4 5 6 7 9 10 8 11 12 7 13 14 8 15 16 17 18 19 20 1.4531 1.4606 1.4605 1.4605 1.4607 1.5151 1.0973 1.0941 1.5152 1.0941 1.0973 1.515 1.094 1.0973 1.5153 1.0972 1.094 1.0973 1.094 1.0939 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 1 1 1 7 7 9 1 1 1 8 8 11 2 2 2 7 7 13 2 2 2 8 8 15 3 3 3 5 5 17 4 4 4 6 6 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 108.0242 108.0296 114.4782 108.0136 108.02 114.4757 103.0594 112.6034 111.6922 109.04 112.009 108.3934 103.0435 111.6996 112.6041 112.0118 109.0365 108.4007 103.0494 111.6957 112.6089 112.0133 109.041 108.3892 103.0612 112.6064 111.6857 109.0367 112.0149 108.3927 102.1094 110.6451 112.3948 110.6393 112.3958 108.5767 102.1124 112.3973 110.635 112.3946 110.6368 108.5841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 6 6 6 1 1 1 5 5 5 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 6 5 6 7 9 10 7 9 10 8 11 12 8 11 12 7 13 14 7 13 14 8 15 16 8 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 0.0964 124.4236 -124.2462 0.0809 23.7207 -93.6228 144.1379 144.1026 26.7591 -95.4802 -23.853 -144.2677 93.4775 -144.2319 95.3533 -26.9015 -23.8737 -144.2918 93.4678 -144.2342 95.3477 -26.8927 23.7263 -93.6158 144.1484 144.0832 26.7411 -95.4947 -37.5924 80.1879 -158.2475 82.2384 -159.9813 -38.4166 -157.7923 -40.012 81.5526 37.6308 158.2875 -80.1439 157.8313 -81.512 40.0567 -82.1909 38.4658 160.0345 37.6506 -80.1339 158.305 157.8508 40.0663 -81.4948 -82.1818 160.0337 38.4726 -37.5858 -158.2444 80.1875 82.248 -38.4106 -159.9787 -157.7821 81.5594 -40.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 2628 NPrTT= 13084 LenC2= 2597 LenP2D= 9825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.23D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00570 0.00840 0.00842 0.01741 0.02999 0.03305 0.03579 0.03969 0.04765 0.05234 0.05347 0.05598 0.05758 0.05809 0.06047 0.06224 0.06477 0.06676 0.06677 0.06691 0.07277 0.08229 0.08250 0.08279 0.08392 0.09078 0.09712 0.09752 0.11046 0.12790 0.17171 0.18539 0.19545 0.23068 0.28868 0.29453 0.29559 0.30695 0.32969 0.33208 0.33395 0.33978 0.33978 0.33979 0.33986 0.34161 0.34315 0.34346 0.34349 0.34351 0.34360 0.34771 0.36675 0.41263 RFO step: Lambda=-7.54060649D-07. 1 2 3 0.00148211 0.00000175 0.00000000 0.00000165 0.00000057 0.00000057 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 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.94198 2.82024 2.82018 2.82018 2.82024 2.92055 2.11537 2.08589 2.92043 2.08589 2.11543 2.92045 2.08589 2.11543 2.92054 2.11537 2.08588 2.08526 2.08419 2.08419 2.08527 1.85632 1.85631 2.02324 1.85631 1.85632 2.02324 1.80945 1.96070 1.92105 1.91849 1.96399 1.89061 1.80913 1.92100 1.96090 1.96408 1.91859 1.89059 1.80913 1.92100 1.96090 1.96407 1.91859 1.89060 1.80944 1.96070 1.92105 1.91849 1.96401 1.89061 1.77554 1.92524 1.96566 1.92516 1.96572 1.90393 1.77553 1.96572 1.92516 1.96567 1.92524 1.90392 0.00138 2.16776 -2.16501 0.00138 0.44229 -1.62814 2.54674 2.50131 0.43088 -1.67742 -0.44448 -2.54883 1.62598 -2.50351 1.67532 -0.43305 -0.44447 -2.54881 1.62599 -2.50350 1.67535 -0.43304 0.44231 -1.62812 2.54677 2.50133 0.43090 -1.67739 -0.71006 1.33280 -2.81865 1.38926 -2.85107 -0.71933 -2.78521 -0.74235 1.38939 0.71091 2.81947 -1.33201 2.78584 -1.38878 0.74292 -1.38852 0.72004 2.85175 0.71088 -1.33204 2.81943 2.78580 0.74288 -1.38883 -1.38855 2.85172 0.72000 -0.71009 -2.81869 1.33277 1.38922 -0.71937 -2.85110 -2.78524 1.38935 -0.74238 -0.00011 0.00004 0.00004 0.00003 0.00004 -0.00010 -0.00013 -0.00006 -0.00010 -0.00006 -0.00013 -0.00010 -0.00006 -0.00013 -0.00010 -0.00013 -0.00006 0.00005 0.00004 0.00004 0.00005 -0.00003 -0.00003 0.00013 -0.00003 -0.00003 0.00013 0.00007 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00007 0.00000 -0.00002 -0.00005 -0.00002 0.00001 0.00007 0.00000 -0.00002 -0.00005 -0.00002 0.00001 0.00007 -0.00002 0.00000 -0.00002 -0.00005 0.00001 -0.00006 0.00001 0.00005 0.00001 0.00005 -0.00007 -0.00006 0.00005 0.00001 0.00005 0.00001 -0.00007 0.00000 0.00011 -0.00011 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00006 -0.00001 0.00004 0.00000 0.00001 0.00006 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00006 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00006 -0.00001 0.00105 0.00010 0.00010 0.00010 0.00010 -0.00021 -0.00037 -0.00011 -0.00021 -0.00011 -0.00037 -0.00021 -0.00011 -0.00037 -0.00021 -0.00037 -0.00011 0.00001 -0.00013 -0.00013 0.00001 -0.00019 -0.00019 -0.00001 -0.00019 -0.00019 -0.00001 -0.00018 -0.00014 0.00014 -0.00004 0.00014 0.00007 -0.00017 0.00014 -0.00015 0.00014 -0.00004 0.00007 -0.00017 0.00015 -0.00015 0.00014 -0.00004 0.00007 -0.00018 -0.00014 0.00014 -0.00004 0.00014 0.00007 0.00022 -0.00010 0.00012 -0.00010 0.00012 -0.00022 0.00021 0.00012 -0.00010 0.00012 -0.00010 -0.00022 -0.00001 -0.00024 0.00021 -0.00001 0.00028 0.00050 0.00041 -0.00010 0.00012 0.00003 -0.00026 -0.00039 -0.00048 0.00012 -0.00001 -0.00010 -0.00026 -0.00039 -0.00048 0.00012 -0.00001 -0.00010 0.00027 0.00049 0.00041 -0.00010 0.00011 0.00003 -0.00065 -0.00070 -0.00097 -0.00093 -0.00098 -0.00125 -0.00078 -0.00083 -0.00110 0.00064 0.00096 0.00069 0.00077 0.00110 0.00083 0.00093 0.00125 0.00098 0.00064 0.00069 0.00096 0.00078 0.00083 0.00110 0.00093 0.00098 0.00125 -0.00064 -0.00097 -0.00070 -0.00093 -0.00125 -0.00098 -0.00077 -0.00110 -0.00082 -0.00062 -0.00001 -0.00002 -0.00002 -0.00001 -0.00034 -0.00015 -0.00012 -0.00032 -0.00012 -0.00015 -0.00033 -0.00012 -0.00015 -0.00033 -0.00015 -0.00012 0.00016 0.00022 0.00022 0.00016 -0.00015 -0.00015 0.00091 -0.00016 -0.00015 0.00091 0.00007 0.00017 0.00005 0.00004 -0.00038 0.00004 0.00009 0.00006 0.00015 -0.00039 0.00003 0.00005 0.00009 0.00006 0.00015 -0.00038 0.00004 0.00004 0.00007 0.00017 0.00005 0.00004 -0.00038 0.00004 -0.00050 -0.00017 0.00086 -0.00016 0.00085 -0.00084 -0.00050 0.00085 -0.00016 0.00086 -0.00017 -0.00084 -0.00007 0.00083 -0.00098 -0.00007 0.00054 0.00036 0.00016 0.00078 0.00060 0.00040 -0.00042 -0.00005 -0.00025 -0.00066 -0.00029 -0.00049 -0.00043 -0.00006 -0.00025 -0.00067 -0.00030 -0.00049 0.00053 0.00035 0.00015 0.00077 0.00059 0.00039 -0.00066 -0.00118 -0.00180 -0.00041 -0.00093 -0.00154 -0.00058 -0.00110 -0.00171 0.00061 0.00174 0.00114 0.00054 0.00167 0.00107 0.00036 0.00150 0.00089 0.00062 0.00115 0.00176 0.00056 0.00109 0.00170 0.00038 0.00090 0.00151 -0.00065 -0.00178 -0.00118 -0.00040 -0.00152 -0.00092 -0.00057 -0.00170 -0.00109 0.00043 0.00009 0.00009 0.00008 0.00008 -0.00055 -0.00052 -0.00022 -0.00053 -0.00023 -0.00053 -0.00054 -0.00022 -0.00052 -0.00054 -0.00052 -0.00022 0.00017 0.00008 0.00008 0.00017 -0.00034 -0.00034 0.00090 -0.00035 -0.00034 0.00090 -0.00011 0.00002 0.00019 0.00001 -0.00024 0.00011 -0.00008 0.00020 0.00001 -0.00025 -0.00001 0.00012 -0.00008 0.00021 0.00001 -0.00025 0.00000 0.00010 -0.00010 0.00003 0.00019 0.00001 -0.00024 0.00011 -0.00029 -0.00027 0.00098 -0.00027 0.00097 -0.00106 -0.00029 0.00097 -0.00027 0.00097 -0.00028 -0.00105 -0.00008 0.00060 -0.00076 -0.00008 0.00081 0.00086 0.00057 0.00067 0.00072 0.00043 -0.00068 -0.00044 -0.00073 -0.00054 -0.00030 -0.00059 -0.00068 -0.00045 -0.00073 -0.00054 -0.00031 -0.00059 0.00081 0.00085 0.00056 0.00066 0.00070 0.00041 -0.00131 -0.00188 -0.00276 -0.00134 -0.00191 -0.00279 -0.00135 -0.00193 -0.00281 0.00125 0.00271 0.00183 0.00132 0.00277 0.00190 0.00129 0.00275 0.00187 0.00126 0.00184 0.00272 0.00134 0.00191 0.00280 0.00130 0.00188 0.00276 -0.00130 -0.00275 -0.00187 -0.00132 -0.00278 -0.00190 -0.00134 -0.00279 -0.00191 2.94241 2.82032 2.82026 2.82027 2.82033 2.92000 2.11485 2.08566 2.91990 2.08566 2.11490 2.91991 2.08566 2.11490 2.92000 2.11485 2.08566 2.08543 2.08427 2.08427 2.08543 1.85599 1.85596 2.02414 1.85597 1.85598 2.02414 1.80934 1.96073 1.92124 1.91850 1.96376 1.89072 1.80904 1.92121 1.96091 1.96383 1.91859 1.89070 1.80905 1.92120 1.96091 1.96383 1.91859 1.89070 1.80934 1.96073 1.92124 1.91850 1.96376 1.89071 1.77525 1.92497 1.96664 1.92489 1.96669 1.90287 1.77524 1.96669 1.92489 1.96664 1.92496 1.90287 0.00129 2.16836 -2.16577 0.00129 0.44310 -1.62728 2.54731 2.50198 0.43160 -1.67699 -0.44516 -2.54927 1.62525 -2.50405 1.67503 -0.43364 -0.44515 -2.54925 1.62526 -2.50404 1.67504 -0.43363 0.44311 -1.62727 2.54733 2.50199 0.43161 -1.67698 -0.71137 1.33092 -2.82142 1.38792 -2.85298 -0.72213 -2.78656 -0.74427 1.38658 0.71216 2.82217 -1.33018 2.78716 -1.38601 0.74482 -1.38723 0.72279 2.85362 0.71214 -1.33020 2.82215 2.78714 0.74479 -1.38604 -1.38725 2.85359 0.72276 -0.71139 -2.82144 1.33090 1.38790 -0.72215 -2.85300 -2.78658 1.38656 -0.74429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000049 0.006758 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367981e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 2 3 4 5 6 7 9 10 8 11 12 7 13 14 8 15 16 17 18 19 20 1.5568 1.4924 1.4924 1.4924 1.4924 1.5455 1.1194 1.1038 1.5454 1.1038 1.1194 1.5454 1.1038 1.1194 1.5455 1.1194 1.1038 1.1035 1.1029 1.1029 1.1035 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 1 1 1 7 7 9 1 1 1 8 8 11 2 2 2 7 7 13 2 2 2 8 8 15 3 3 3 5 5 17 4 4 4 6 6 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 106.3595 106.3586 115.9231 106.3589 106.3593 115.9229 103.6738 112.34 110.0682 109.9215 112.5285 108.3238 103.6553 110.0655 112.3515 112.5335 109.9273 108.3226 103.6554 110.065 112.3515 112.533 109.9272 108.3235 103.6733 112.3399 110.0681 109.9214 112.5293 108.3237 101.7307 110.3082 112.6241 110.3034 112.6274 109.0874 101.7304 112.6277 110.3033 112.6248 110.3081 109.0867 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 6 6 6 1 1 1 5 5 5 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 6 5 6 7 9 10 7 9 10 8 11 12 8 11 12 7 13 14 7 13 14 8 15 16 8 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 0.079 124.2037 -124.0459 0.0789 25.3414 -93.2855 145.9177 143.3145 24.6876 -96.1092 -25.4671 -146.0374 93.1615 -143.4407 95.989 -24.8121 -25.4662 -146.0358 93.1623 -143.4397 95.9907 -24.8112 25.3423 -93.2842 145.9192 143.3155 24.689 -96.1076 -40.6836 76.3637 -161.4968 79.5986 -163.354 -41.2146 -159.5807 -42.5333 79.6061 40.7319 161.5436 -76.3187 159.6171 -79.5712 42.5664 -79.5563 41.2554 163.393 40.7304 -76.3204 161.5413 159.6148 42.564 -79.5743 -79.5579 163.3912 41.253 -40.6851 -161.4988 76.3621 79.5967 -41.217 -163.3561 -159.5822 79.6041 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:20NNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.453100 0.000000 1.460623 2.357617 0.000000 1.460528 2.357620 2.456501 0.000000 2.357378 1.460524 2.356701 3.403453 0.000000 2.357590 1.460667 3.405110 2.357001 2.456501 0.000000 2.330060 2.329737 1.515137 3.594871 1.515030 3.595425 0.000000 2.329799 2.330224 3.595482 1.515223 3.594899 1.515264 4.327100 0.000000 2.137677 2.924170 1.097344 2.564434 2.766859 3.611378 2.141166 3.749147 0.000000 2.124082 3.252252 1.094067 3.026590 3.322086 4.359237 2.176015 4.331264 1.777302 0.000000 2.124094 3.252886 3.025693 1.094075 4.358158 3.322527 4.330768 2.176133 3.199884 3.240603 0.000000 2.137602 2.922973 2.564996 1.097344 3.607615 2.766632 3.747569 2.141198 2.187502 3.202544 1.777390 0.000000 3.252730 2.124010 3.322275 4.358180 1.094031 3.025572 2.175946 4.330788 3.819313 4.175303 5.285446 4.653860 0.000000 2.922686 2.137643 2.766302 3.607604 1.097327 2.565008 2.141073 3.747546 2.736802 3.818911 4.653877 3.500495 1.777211 0.000000 2.924053 2.137677 3.611349 2.767135 2.564373 1.097247 3.749097 2.141163 3.507023 4.657527 3.819614 2.737202 3.199599 2.187503 0.000000 3.252197 2.124014 4.359172 3.322355 3.026601 1.094031 4.331131 2.176174 4.657502 5.285293 4.175502 3.819218 3.240503 3.202598 1.777185 0.000000 2.750118 2.749226 2.161529 4.175000 2.161362 4.174536 1.097342 4.865740 3.039708 2.415230 4.761100 4.538514 2.415349 3.039681 4.538824 4.759776 0.000000 3.292008 3.291890 2.180674 4.402924 2.180592 4.403985 1.093955 5.193858 2.387172 2.689810 5.151119 4.326910 2.689384 2.387363 4.329126 5.152375 1.779257 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5.254762 4.460478 2.461744 2.725121 5.920135 6.141059 0.000000 2.768660 2.769515 4.230450 2.188487 4.230963 2.188597 4.915201 1.103475 4.613111 4.807882 2.466787 3.098630 4.809032 4.613006 3.098570 2.466691 5.181163 5.920106 1.797219 0.000000 3.8810943 1.9335633 1.4241694 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= 104 104 104 104 104 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 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= 2628 NPrTT= 13084 LenC2= 2595 LenP2D= 9741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.66D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -344.644263786426 -344.695828496683 -0.051564710257 -344.791839910326 -0.096011413644 -344.791768418765 0.000071491561 -344.793527089606 -0.001758670841 -344.793624829583 -0.000097739977 -344.793625476169 -0.000000646586 -344.793642793581 -0.000017317412 -344.793642858019 -0.000000064438 -344.793642861212 -0.000000003194 -344.793642869104 -0.000000007891 -344.793642869353 -0.000000000250 -344.793642869374 -0.000000000021 -344.793642869370 0.000000000004 -344.793642869 14 3.438157373996e+02 -1.631229673302e+03 5.280155273807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15922253. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25976907e-07 -7.77645084e-05 9.23328811e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000019783 0.039329719 -0.009800292 -0.000044174 -0.039281291 -0.009773037 0.009045110 0.007634026 -0.003992517 -0.009101795 0.007554024 -0.003935592 0.009066133 -0.007678356 -0.003923855 -0.009067746 -0.007552089 -0.004033870 0.020562564 0.000007049 -0.004265122 -0.020459811 0.000003645 -0.004274045 -0.003034954 0.004247721 0.013477094 0.000778264 0.005944078 -0.002117413 -0.000763028 0.005938525 -0.002104993 0.003031072 0.004242542 0.013508073 0.000774451 -0.005964091 -0.002123700 -0.003041400 -0.004225561 0.013523129 0.003050404 -0.004254614 0.013532817 -0.000800468 -0.005953802 -0.002129975 0.001804702 -0.000001101 -0.003837470 0.005269677 0.000000581 0.003051686 -0.005272376 0.000001045 0.003051504 -0.001816407 0.000007948 -0.003832422 0.039329719 0.009911296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -344.804365232239 -344.804398701296 -0.000033469058 -344.804397341789 0.000001359507 -344.804402223045 -0.000004881255 -344.804402331559 -0.000000108514 -344.804402333825 -0.000000002267 -344.804402333867 -0.000000000042 -344.804402333874 -0.000000000006 -344.804402333873 0.000000000001 -344.804402334 9 3.430487510700e+02 -1.611444985541e+03 5.186839648905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15921223. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -13.996637 -13.996635 -9.915177 -9.915172 -9.915166 -9.915153 -9.896592 -9.896585 -0.883216 -0.741937 -0.731668 -0.656201 -0.609439 -0.532593 -0.523940 -0.504090 -0.445487 -0.440333 -0.403884 -0.379879 -0.373758 -0.358945 -0.346964 -0.321483 -0.314379 -0.307226 -0.304347 -0.295416 -0.276504 -0.203526 -0.121102 0.062092 0.083414 0.083820 0.093198 0.094892 0.117476 0.123791 0.135128 0.138951 0.139898 0.154203 0.177254 0.180295 0.203908 0.209388 0.210612 0.211450 0.224955 0.225711 0.234089 0.238706 0.259780 0.277070 0.309813 0.317929 0.332692 0.333202 0.346483 0.358050 0.391787 0.399547 0.416664 0.418679 0.439468 0.444086 0.450946 0.512987 0.544625 0.579200 0.593335 0.595286 0.753471 0.756204 0.783351 0.849255 0.906961 0.928881 0.929110 0.932527 0.971075 1.008349 1.018506 1.047246 1.057149 1.067243 1.131225 1.133072 1.152923 1.176685 1.208556 1.253742 1.329887 1.333203 1.490052 1.668151 22.472895 22.542590 22.566830 22.628193 22.631682 22.667440 31.516350 31.565005 22.050002 22.048669 15.956969 15.957642 15.958255 15.959695 15.956884 15.957612 1.679184 1.827045 1.381986 1.581528 1.526135 1.304225 1.453141 1.608075 1.079843 0.942108 0.968957 1.003739 1.238832 1.394567 1.423510 1.306250 1.281227 1.234128 1.321532 1.323167 1.307767 1.543218 1.948483 2.390661 1.261625 1.207071 1.289874 0.914126 1.282495 1.062479 1.131177 1.242010 1.617669 1.144721 0.974145 1.336126 1.432279 1.278867 1.412388 1.216158 1.330318 1.493193 1.267954 1.050405 1.863404 1.540533 1.333471 1.000530 1.516120 1.708009 1.510968 2.677529 2.210767 1.591196 2.005309 2.960701 2.879262 2.610381 1.272665 2.089537 1.513364 1.860140 2.022161 1.984415 2.295806 2.449670 2.128649 2.912627 2.965023 2.283069 3.031468 2.932868 3.113422 2.867421 3.070158 2.447145 2.548904 2.574664 2.553206 2.522247 2.721278 2.708041 2.823420 3.232848 2.682135 2.663529 3.684207 4.328222 57.409614 57.415391 57.395329 57.405152 57.377663 57.374170 80.079427 80.063235 3.430487510700D+02 PT316.600S 2017-07-12T14:35:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C H H H H H H H H H H H H -0.049212 -0.049141 -0.387245 -0.387175 -0.387249 -0.387303 -0.473341 -0.473359 0.177447 0.241986 0.241971 0.177380 0.242001 0.177389 0.177502 0.242006 0.239349 0.218827 0.218828 0.239340 0.00000 -9.91515 -9.89659 -9.89658 -0.88322 -0.74194 -0.73167 -0.65620 -0.60944 -0.53259 -0.52394 -0.50409 -0.44549 -0.44033 -0.40388 -0.37988 -0.37376 -0.35894 -0.34696 -0.32148 -0.31438 -0.30723 -0.30435 -0.29542 -0.27650 -0.20353 -0.12110 0.06209 0.08341 0.08382 0.09320 0.09489 0.11748 0.12379 0.13513 0.13895 0.13990 0.15420 0.17725 0.18029 0.20391 0.20939 0.21061 0.21145 0.22496 0.22571 0.23409 0.23871 0.25978 0.27707 0.30981 0.31793 0.33269 0.33320 0.34648 0.35805 0.39179 0.39955 0.41666 0.41868 0.43947 0.44409 0.45095 0.51299 0.54462 0.57920 0.59334 0.59529 0.75347 0.75620 0.78335 0.84925 0.90696 0.92888 0.92911 0.93253 0.97107 1.00835 1.01851 1.04725 1.05715 1.06724 1.13123 1.13307 1.15292 1.17668 1.20856 1.25374 1.32989 1.33320 1.49005 1.66815 22.47290 22.54259 22.56683 22.62819 22.63168 22.66744 31.51635 31.56500 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 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 -13.99664 -13.99663 -9.91518 -9.91517 -9.91517 -9.91515 -9.89659 -9.89658 -0.88322 -0.74194 -0.73167 -0.65620 -0.60944 -0.53259 -0.52394 -0.50409 -0.44549 -0.44033 -0.40388 -0.37988 -0.37376 -0.35894 -0.34696 -0.32148 -0.31438 -0.30723 -0.30435 -0.29542 -0.27650 -0.20353 -0.12110 0.06209 0.08341 0.08382 0.09320 0.09489 0.11748 0.12379 0.13513 0.13895 0.13990 0.15420 0.17725 0.18029 0.20391 0.20939 0.21061 0.21145 0.22496 0.22571 0.23409 0.23871 0.25978 0.27707 0.30981 0.31793 0.33269 0.33320 0.34648 0.35805 0.39179 0.39955 0.41666 0.41868 0.43947 0.44409 0.45095 0.51299 0.54462 0.57920 0.59334 0.59529 0.75347 0.75620 0.78335 0.84925 0.90696 0.92888 0.92911 0.93253 0.97107 1.00835 1.01851 1.04725 1.05715 1.06724 1.13123 1.13307 1.15292 1.17668 1.20856 1.25374 1.32989 1.33320 1.49005 1.66815 22.47290 22.54259 22.56683 22.62819 22.63168 22.66744 31.51635 31.56500 0.40647 0.43188 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.07896 0.07065 0.00001 0.04271 0.00000 0.01814 -0.00002 -0.05524 -0.00001 0.01340 0.00003 -0.01098 -0.02013 -0.00007 0.01344 0.00001 -0.01144 -0.00507 0.00000 -0.00001 0.00000 0.02039 0.03794 0.05273 -0.03175 0.00001 -0.02628 0.00002 0.02761 0.00006 -0.00003 0.01574 0.03582 0.00002 -0.00702 0.00000 0.00003 -0.00284 -0.00002 -0.00001 -0.00810 -0.00002 0.00469 0.00003 -0.01351 0.00362 -0.00003 0.00032 -0.00008 -0.00001 -0.01481 0.04452 0.02429 0.00486 -0.00005 0.00000 -0.00442 0.00000 -0.00002 -0.00485 -0.00003 0.00001 0.02887 0.01950 0.02473 0.00001 -0.01953 0.01403 -0.00675 0.00004 0.00004 -0.00240 -0.00001 -0.00680 -0.00002 -0.00004 0.01692 -0.00388 -0.00002 -0.00004 0.01215 0.03239 0.00006 -0.06712 0.00020 -0.00002 0.08551 0.09538 -0.01025 0.00000 -0.00126 -0.00003 0.00376 -0.00001 -1.24555 -1.24555 0.30377 0.32272 0.00000 0.00000 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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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15975 0.83042 0.86413 0.79379 0.90054 0.80095 1.19688 0.04183 0.12238 0.35968 1.15975 0.83042 0.86413 0.79380 0.90054 0.80096 1.19686 0.04184 0.12240 0.35966 1.17436 0.81423 0.73731 0.61374 0.81056 0.91340 0.90183 0.05848 0.15258 0.19844 1.17436 0.81423 0.73732 0.61373 0.81066 0.91348 0.90163 0.05856 0.15276 0.19819 1.17436 0.81423 0.73732 0.61373 0.81066 0.91348 0.90163 0.05856 0.15277 0.19819 1.17436 0.81423 0.73731 0.61375 0.81056 0.91341 0.90182 0.05848 0.15259 0.19843 1.17430 0.81422 0.72813 0.62799 0.89689 0.82975 0.93583 0.15790 0.05636 0.22897 1.17430 0.81422 0.72813 0.62798 0.89690 0.82976 0.93583 0.15790 0.05636 0.22897 0.51189 0.31569 0.51531 0.24751 0.51531 0.24752 0.51188 0.31575 0.51531 0.24752 0.51188 0.31574 0.51189 0.31569 0.51531 0.24751 0.51247 0.25070 0.51301 0.27238 0.51301 0.27238 0.51247 0.25070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C H H H H H H H H H H H H -0.070361 -0.070363 -0.374942 -0.374923 -0.374924 -0.374941 -0.450341 -0.450340 0.172416 0.237174 0.237174 0.172372 0.237174 0.172374 0.172415 0.237175 0.236824 0.214607 0.214607 0.236824 0.00000 1.02708010e-05 2.93192992e-05 9.42163934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0001 2.3947 2.3947 -44.4065 -48.5232 -52.8099 0.0020 -0.0001 -0.0001 4.1734 0.0567 -4.2301 0.0020 -0.0001 -0.0001 0.0007 -0.0001 -2.5034 0.0003 0.0000 -4.1957 0.0005 0.0001 -2.3549 -0.0040 -731.0399 -363.1471 -119.8813 0.0065 0.0010 -0.0099 0.0033 0.0012 0.0044 -181.0447 -136.8230 -87.3544 0.0015 0.0001 0.0148 0 -344.8044023 4.273E-9 8.564E-5 3.1028034,0.042155,-3.1449584,0.0014826,-0.0000462,-0.0000898 C01 [X(C6H12N2)] 0.0000103 0.0000293 0.9421639 @ 0.000003427 -0.000040249 0.000114759 -0.000003115 0.000039268 0.000115525 0.000065981 -0.000057013 -0.000021822 -0.000062767 -0.000054166 -0.000022839 0.000063260 0.000058481 -0.000024737 -0.000063552 0.000056098 -0.000020593 -0.000212886 0.000000858 0.000246777 0.000208602 -0.000001270 0.000245933 0.000010631 -0.000035992 -0.000128795 0.000016950 -0.000057469 0.000044493 -0.000018397 -0.000059506 0.000043372 -0.000010392 -0.000036216 -0.000130234 0.000018695 0.000058375 0.000044483 0.000010403 0.000035326 -0.000130060 -0.000011033 0.000036002 -0.000129786 -0.000017359 0.000057814 0.000044066 0.000054435 0.000000446 -0.000031422 0.000141424 -0.000000408 -0.000114086 -0.000140325 0.000000119 -0.000113455 -0.000053979 -0.000000497 -0.000031581 100.0776 AuxInfo=1/0/N:7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:20NNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000138483 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:20NNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24442.inp" -scrdir="/scratch/" chk=000138483-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 000138483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000247 0.000086 0.009250 0.003331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.697148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 404.9078814768 104 240 104 31 31 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 0 100.0776 AuxInfo=1/0/N:7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:20NNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.556829 0.000000 1.492404 2.441277 0.000000 1.492374 2.441237 2.530173 0.000000 2.441244 1.492376 2.397518 3.484956 0.000000 2.441276 1.492407 3.486366 2.397505 2.530176 0.000000 2.388782 2.388418 1.545488 3.686487 1.545434 3.686921 0.000000 2.388408 2.388773 3.686915 1.545427 3.686486 1.545483 4.427892 0.000000 2.179527 3.005551 1.119405 2.637166 2.800852 3.682230 2.195575 3.847893 0.000000 2.139198 3.347589 1.103803 3.088864 3.380993 4.444717 2.216784 4.413122 1.802322 0.000000 2.139138 3.348077 3.087890 1.103805 4.443758 3.381127 4.412725 2.216794 3.263677 3.288190 0.000000 2.179668 3.004551 2.637852 1.119437 3.679063 2.800510 3.846706 2.195621 2.254136 3.266379 1.802335 0.000000 3.348070 2.139133 3.381128 4.443752 1.103804 3.087900 2.216792 4.412720 3.867788 4.259900 5.381338 4.728196 0.000000 3.004565 2.179669 2.800535 3.679071 1.119436 2.637851 2.195624 3.846713 2.749002 3.867554 4.728205 3.552264 1.802343 0.000000 3.005539 2.179530 3.682220 2.800822 2.637173 1.119407 3.847888 2.195571 3.557727 4.731348 3.867761 2.748951 3.263706 2.254139 0.000000 3.347595 2.139200 4.444718 3.380990 3.088853 1.103803 4.413125 2.216789 4.731358 5.381371 4.259917 3.867532 3.288186 3.266354 1.802322 0.000000 2.769540 2.768685 2.188601 4.230981 2.188493 4.230474 1.103474 4.915218 3.098568 2.466675 4.809062 4.613014 2.466773 3.098629 4.613122 4.807908 0.000000 3.366502 3.366333 2.217282 4.522181 2.217275 4.523082 1.102905 5.329939 2.461724 2.725119 5.254743 4.460442 2.724969 2.462027 4.462226 5.255956 1.797225 0.000000 3.366334 3.366506 4.523096 2.217274 4.522202 2.217287 5.329958 1.102907 4.462257 5.255972 2.724955 2.462043 5.254762 4.460479 2.461744 2.725121 5.920135 6.141059 0.000000 2.768660 2.769516 4.230450 2.188487 4.230963 2.188598 4.915202 1.103476 4.613111 4.807882 2.466788 3.098631 4.809032 4.613007 3.098570 2.466692 5.181163 5.920106 1.797219 0.000000 C6H12N2 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 0 100.0776 AuxInfo=1/0/N:7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)/rA:20NNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.8810947 1.9335635 1.4241696 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= 2628 NPrTT= 13084 LenC2= 2595 LenP2D= 9741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.66D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -344.670754423905 -344.717116979497 -0.046362555592 -344.803604816703 -0.086487837206 -344.803721294693 -0.000116477990 -344.804272620302 -0.000551325609 -344.804434455167 -0.000161834865 -344.804435081879 -0.000000626712 -344.804402262924 0.000032818954 -344.804402322098 -0.000000059174 -344.804402325717 -0.000000003619 -344.804402333813 -0.000000008096 -344.804402334052 -0.000000000239 -344.804402334068 -0.000000000016 -344.804402334070 -0.000000000002 -344.804402334 14 3.430487502715e+02 -1.611445009705e+03 5.186839756230e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15921399. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15922036. 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= 5460 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= 3.59D-15 1.59D-09 XBig12= 7.07D+01 3.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 8.35D+00 6.37D-01. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 2.55D-02 3.31D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 4.17D-06 3.72D-04. 27 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 4.00D-10 2.76D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 2.27D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 270 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.160 0.001 76.310 0.000 0.000 60.804 122.782 0.000 122.798 0.000 0.000 107.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.100S 2017-07-12T14:38:02.000+02:00 -13.99664 -13.99663 -9.91518 -9.91517 -9.91517 -9.91515 -9.89659 -9.89658 -0.88322 -0.74194 -0.73167 -0.65620 -0.60944 -0.53259 -0.52394 -0.50409 -0.44549 -0.44033 -0.40388 -0.37988 -0.37376 -0.35894 -0.34696 -0.32148 -0.31438 -0.30723 -0.30435 -0.29542 -0.27650 -0.20353 -0.12110 0.06209 0.08341 0.08382 0.09320 0.09489 0.11748 0.12379 0.13513 0.13895 0.13990 0.15420 0.17725 0.18029 0.20391 0.20939 0.21061 0.21145 0.22495 0.22571 0.23409 0.23871 0.25978 0.27707 0.30981 0.31793 0.33269 0.33320 0.34648 0.35805 0.39179 0.39955 0.41666 0.41868 0.43947 0.44409 0.45095 0.51299 0.54463 0.57920 0.59334 0.59529 0.75347 0.75620 0.78335 0.84925 0.90696 0.92888 0.92911 0.93253 0.97107 1.00835 1.01851 1.04725 1.05715 1.06724 1.13123 1.13307 1.15292 1.17668 1.20856 1.25374 1.32989 1.33320 1.49005 1.66815 22.47290 22.54259 22.56683 22.62819 22.63168 22.66744 31.51635 31.56500 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 N N C C C C C C H H H H H H H H H H H H -0.070361 -0.070363 -0.374942 -0.374923 -0.374924 -0.374941 -0.450341 -0.450340 0.172417 0.237174 0.237174 0.172372 0.237174 0.172373 0.172415 0.237174 0.236824 0.214607 0.214607 0.236823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.070361 -0.070363 0.034649 0.034622 0.034623 0.034649 0.001090 0.001091 0.00000 1.02254768e-05 2.97466076e-05 9.42164583e-01 8.61602864e+01 5.39661530e-04 7.63104452e+01 -1.15838780e-04 -4.57887178e-04 6.08039887e+01 -32.5930 -26.9797 -16.3803 -0.0010 -0.0007 -0.0004 43.2525 195.9660 256.0340 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 40.3846 195.9660 256.0054 355.3689 355.8913 470.5704 530.0279 582.2807 587.4903 647.9600 810.2213 845.4472 889.1091 894.5977 926.1630 931.6623 935.9903 987.1510 1031.8136 1056.9871 1090.5652 1114.6577 1115.3957 1131.5625 1146.9661 1155.0879 1179.8518 1205.5929 1209.8202 1224.6402 1293.7851 1300.5728 1309.4152 1310.1669 1324.7612 1354.6615 1457.1146 1457.2550 1473.2085 1478.2180 1483.8861 1498.9718 2850.0991 2854.1949 2859.1096 2867.9724 3023.9742 3024.3650 3040.9375 3043.2946 3048.0250 3051.7661 3097.8285 3097.9354 2.2703 2.0557 1.6883 2.6100 2.2158 4.2649 2.7890 4.6608 1.7597 4.0712 1.8917 2.6174 1.3695 2.0434 2.4036 1.4896 2.3922 1.7652 1.9489 4.5159 1.5121 1.1420 6.5350 1.7015 1.8745 1.2586 2.4437 1.2900 1.5649 1.2875 1.3260 1.3055 1.3819 1.2987 1.2652 1.4320 1.0949 1.0941 1.0811 1.0946 1.0909 1.0900 1.0700 1.0734 1.0729 1.0699 1.0638 1.0633 1.0888 1.0883 1.0871 1.0874 1.1057 1.1061 0.0022 0.0465 0.0652 0.1942 0.1654 0.5564 0.4616 0.9311 0.3578 1.0071 0.7317 1.1023 0.6379 0.9635 1.2147 0.7618 1.2348 1.0135 1.2225 2.9726 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