Gaussian 09 GINC-KIMIK2025 CBGUSER 000164850 EM64L-G09RevD.01 11-Sep-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 112.0883 0 1 AuxInfo=1/0/N:8,9,6,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12031.inp" -scrdir="/scratch/" chk=000164850.chk nprocshared=4 mem=7GB #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 000164850 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 14 14 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 5 5 6 7 4 10 11 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 1.4544 1.4546 1.4616 1.4701 1.4649 1.466 1.5008 1.0824 1.0818 1.0829 1.0819 1.0999 1.095 1.5194 1.0976 1.0963 1.5192 1.0972 1.0947 1.096 1.0954 1.0942 1.0955 1.0944 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 3 4 5 5 6 1 1 4 4 10 1 1 3 3 12 1 1 1 2 2 14 2 2 2 8 8 16 2 2 2 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 1 1 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 5 5 6 7 7 10 11 10 11 11 12 13 12 13 13 2 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.5209 110.4626 110.1019 111.634 109.6739 118.9015 115.6831 118.4167 117.8847 115.3841 115.4737 120.5272 117.6704 118.6197 114.5621 111.7769 108.7164 111.0281 108.9248 110.2562 105.9348 111.1851 111.8957 110.5449 109.5848 106.2222 107.175 111.1829 111.935 110.6464 109.5608 105.5455 107.7174 109.4652 111.8034 112.577 107.2381 106.4201 109.0606 111.902 112.5262 109.4563 109.1478 107.2062 106.316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 3 3 3 4 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 10 10 11 11 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 11 12 13 2 14 15 2 14 15 1 14 15 1 14 15 8 16 17 8 16 17 9 18 19 9 18 19 12 13 12 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -4.6228 -148.6057 148.6731 4.0396 -179.8291 59.8991 -56.2557 -112.9877 126.7404 10.5857 -58.5894 61.5604 177.4027 179.3492 -60.501 55.3413 176.7891 -60.308 59.0649 -59.9958 62.9071 -177.72 -57.6927 65.2058 -174.64 179.9999 -57.1017 63.0525 -147.0594 -1.8939 -0.1572 145.0083 -166.5232 -47.8435 75.3352 69.2548 -172.0655 -48.8868 -46.2086 72.4711 -164.3502 -46.9086 76.4219 -165.6041 -171.1621 -47.8317 70.1424 73.112 -163.5575 -45.5834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3639 LenP2D= 12815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.65D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00231 0.00412 0.00640 0.00804 0.00855 0.02147 0.02500 0.03694 0.03824 0.04283 0.04467 0.04714 0.04865 0.05511 0.05551 0.05591 0.05635 0.05704 0.05731 0.06039 0.06788 0.09481 0.09623 0.10004 0.12231 0.12377 0.12899 0.13017 0.13145 0.15327 0.15914 0.15968 0.16017 0.16029 0.16064 0.16452 0.16913 0.17970 0.19407 0.20148 0.23226 0.24621 0.25471 0.28412 0.30625 0.31934 0.33012 0.33727 0.33922 0.34026 0.34092 0.34122 0.34170 0.34191 0.34224 0.34275 0.34352 0.34450 0.34623 0.35092 0.35643 0.35716 0.35760 0.35876 0.36473 0.37982 0.39375 0.40188 RFO step: Lambda=-8.32548208D-08. 1 2 0.00124511 0.00000080 0.00000067 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A43 A44 A45 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 2.85306 2.84160 2.81639 2.77929 2.81547 2.80797 2.87914 2.07865 2.06786 2.06775 2.07581 2.11495 2.10716 2.90997 2.11633 2.08645 2.91419 2.11716 2.08759 2.09034 2.08576 2.08941 2.08605 2.08870 2.09021 2.01201 2.01395 1.95964 1.97635 1.98911 2.06324 2.02060 2.04164 2.10338 2.00381 2.01293 2.05272 2.09903 2.05519 2.00498 1.91956 1.84963 1.96209 1.96972 1.88533 1.87849 1.96778 1.93976 1.85897 1.91834 1.90291 1.87240 1.97737 1.95004 1.87185 1.91546 1.89035 1.85306 1.92511 1.91776 1.95947 1.89766 1.87680 1.88538 1.91945 1.95697 1.92654 1.88532 1.89789 1.87600 -0.00212 -2.48020 2.48327 0.02914 -2.65728 1.49177 -0.55579 -1.46999 2.67905 0.63149 -1.18953 0.87180 2.94641 2.81045 -1.41140 0.66320 2.68838 -1.43196 0.60203 -1.31810 0.84475 2.87874 -1.30957 0.86482 2.88865 2.70520 -1.40359 0.62024 -2.58468 0.01640 -0.00440 2.59668 -3.10564 -1.01379 1.08479 1.00292 3.09477 -1.08983 -1.04491 1.04694 -3.13766 -0.99382 1.10420 -3.08793 3.09636 -1.08881 1.00224 1.08051 -3.10466 -1.01360 -0.00007 -0.00008 0.00005 0.00001 -0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00006 0.00000 0.00000 0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00032 0.00013 -0.00002 -0.00011 -0.00012 0.00014 0.00002 0.00002 0.00002 0.00001 0.00005 0.00007 0.00014 -0.00006 0.00001 0.00009 -0.00004 0.00001 0.00006 0.00001 0.00005 0.00000 0.00005 0.00008 0.00019 0.00011 -0.00010 0.00010 0.00026 -0.00002 0.00007 0.00001 0.00000 0.00000 0.00009 0.00011 0.00001 0.00001 -0.00009 0.00003 0.00013 0.00003 -0.00012 0.00016 -0.00024 0.00011 0.00000 0.00018 -0.00004 -0.00033 0.00006 -0.00010 0.00007 0.00008 -0.00010 -0.00002 0.00009 -0.00009 -0.00010 0.00026 -0.00003 -0.00014 0.00009 -0.00003 0.00004 0.00014 0.00003 -0.00002 -0.00017 0.00012 0.00005 -0.00019 -0.00031 -0.00062 -0.00057 -0.00037 -0.00031 -0.00026 -0.00006 -0.00012 -0.00002 -0.00028 -0.00049 -0.00038 -0.00065 0.00079 0.00084 0.00101 0.00108 0.00112 0.00130 0.00017 0.00002 0.00021 -0.00002 -0.00017 0.00002 0.00001 -0.00017 0.00003 -0.00014 0.00114 0.00099 0.00120 0.00108 0.00092 0.00114 0.00122 0.00107 0.00128 0.00020 0.00024 0.00015 0.00026 0.00031 0.00022 0.00022 0.00027 0.00018 -0.00006 -0.00010 -0.00002 -0.00004 -0.00013 -0.00006 -0.00008 0.00000 0.00003 0.00003 0.00002 0.00000 0.00000 0.00009 0.00005 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00021 0.00004 0.00010 0.00011 0.00016 0.00027 0.00012 -0.00005 -0.00015 -0.00008 0.00007 0.00022 -0.00012 0.00006 -0.00011 0.00007 -0.00011 -0.00011 0.00010 0.00000 0.00005 0.00009 0.00009 -0.00016 -0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00007 -0.00002 0.00001 0.00005 0.00006 0.00013 -0.00028 -0.00006 -0.00025 0.00017 0.00008 0.00014 0.00025 0.00015 0.00021 -0.00032 -0.00035 -0.00022 -0.00074 -0.00077 -0.00064 0.00012 0.00023 0.00014 0.00051 0.00062 0.00053 -0.00055 -0.00054 -0.00054 -0.00094 -0.00093 -0.00093 0.00049 0.00010 -0.00007 -0.00046 0.00000 0.00002 0.00001 -0.00018 -0.00015 -0.00016 -0.00013 -0.00011 -0.00012 -0.00040 -0.00045 -0.00043 -0.00045 -0.00049 -0.00048 -0.00039 -0.00044 -0.00042 -0.00036 -0.00042 0.00011 -0.00006 -0.00025 -0.00019 0.00005 0.00003 0.00005 0.00005 0.00002 0.00004 0.00008 0.00023 -0.00001 0.00001 0.00013 -0.00002 0.00001 0.00006 0.00001 0.00004 0.00000 0.00007 0.00007 0.00040 0.00015 -0.00001 0.00020 0.00042 0.00025 0.00019 -0.00003 -0.00015 -0.00009 0.00016 0.00033 -0.00011 0.00006 -0.00020 0.00009 0.00002 -0.00008 -0.00002 0.00016 -0.00019 0.00021 0.00010 0.00002 -0.00006 -0.00031 0.00002 -0.00012 0.00013 0.00010 -0.00012 -0.00003 0.00005 -0.00011 -0.00008 0.00022 -0.00001 -0.00012 0.00009 -0.00004 -0.00003 0.00011 0.00003 0.00003 -0.00011 0.00026 -0.00023 -0.00025 -0.00057 -0.00045 -0.00049 -0.00023 -0.00006 -0.00010 0.00015 -0.00044 -0.00037 -0.00051 -0.00123 -0.00115 -0.00129 0.00091 0.00107 0.00115 0.00159 0.00174 0.00183 -0.00037 -0.00052 -0.00033 -0.00095 -0.00110 -0.00091 0.00049 -0.00007 -0.00004 -0.00060 0.00114 0.00100 0.00122 0.00090 0.00077 0.00098 0.00109 0.00096 0.00117 -0.00020 -0.00020 -0.00028 -0.00018 -0.00019 -0.00026 -0.00017 -0.00017 -0.00025 2.85270 2.84118 2.81650 2.77922 2.81522 2.80779 2.87919 2.07868 2.06791 2.06780 2.07583 2.11499 2.10724 2.91020 2.11632 2.08646 2.91431 2.11714 2.08760 2.09040 2.08577 2.08945 2.08605 2.08877 2.09027 2.01241 2.01410 1.95963 1.97656 1.98954 2.06349 2.02079 2.04161 2.10323 2.00373 2.01309 2.05305 2.09892 2.05526 2.00478 1.91965 1.84965 1.96200 1.96970 1.88549 1.87831 1.96799 1.93985 1.85899 1.91829 1.90260 1.87243 1.97725 1.95017 1.87195 1.91534 1.89032 1.85311 1.92500 1.91769 1.95969 1.89765 1.87668 1.88547 1.91941 1.95694 1.92665 1.88535 1.89792 1.87589 -0.00186 -2.48043 2.48302 0.02857 -2.65772 1.49128 -0.55602 -1.47005 2.67895 0.63165 -1.18998 0.87143 2.94590 2.80922 -1.41256 0.66191 2.68929 -1.43089 0.60319 -1.31652 0.84649 2.88057 -1.30994 0.86429 2.88832 2.70425 -1.40470 0.61932 -2.58419 0.01633 -0.00444 2.59608 -3.10451 -1.01278 1.08601 1.00382 3.09554 -1.08885 -1.04382 1.04790 -3.13649 -0.99402 1.10399 -3.08822 3.09617 -1.08900 1.00198 1.08035 -3.10483 -1.01385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.004322 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425216e-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 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 5 5 6 7 4 10 11 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 1.5098 1.5037 1.4904 1.4707 1.4899 1.4859 1.5236 1.1 1.0943 1.0942 1.0985 1.1192 1.1151 1.5399 1.1199 1.1041 1.5421 1.1204 1.1047 1.1062 1.1037 1.1057 1.1039 1.1053 1.1061 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A43 A44 A45 3 4 5 5 6 1 1 4 4 10 1 1 3 3 12 1 1 1 2 2 14 2 2 2 8 8 16 2 2 2 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 1 1 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 5 5 6 7 7 10 11 10 11 11 12 13 12 13 13 2 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 115.2794 115.3911 112.279 113.2367 113.9678 118.2149 115.772 116.9774 120.5145 114.81 115.3323 117.6119 120.2655 117.7538 114.8771 109.9825 105.9762 112.4193 112.8566 108.0216 107.6297 112.7456 111.1399 106.5111 109.913 109.0285 107.2809 113.2949 111.7293 107.2488 109.7478 108.309 106.1724 110.3008 109.8797 112.2692 108.728 107.5327 108.0242 109.9764 112.1262 110.3825 108.0208 108.7413 107.4866 -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 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 5 5 5 5 3 3 3 4 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 10 10 11 11 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 11 12 13 2 14 15 2 14 15 1 14 15 1 14 15 8 16 17 8 16 17 9 18 19 9 18 19 12 13 12 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -0.1216 -142.1051 142.2808 1.6696 -152.2507 85.472 -31.8445 -84.2243 153.4984 36.182 -68.1553 49.9505 168.8166 161.0267 -80.8675 37.9986 154.0326 -82.0451 34.4938 -75.5217 48.4006 164.9395 -75.0329 49.5504 165.5073 154.9967 -80.42 35.5369 -148.0912 0.9395 -0.2522 148.7786 -177.9402 -58.0858 62.1539 57.463 177.3174 -62.4429 -59.8689 59.9855 -179.7748 -56.9416 63.2658 -176.9256 177.4082 -62.3845 57.4242 61.9088 -177.8838 -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 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,6,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427244 0.000000 1.454414 3.711103 0.000000 1.454558 3.391378 1.500826 0.000000 1.461576 1.470059 2.396222 2.395493 0.000000 2.849150 1.464945 4.185437 4.119124 2.405712 0.000000 3.730299 1.466044 4.825011 4.579659 2.428884 2.396131 0.000000 4.232567 2.462368 5.633086 5.361879 3.763619 1.519367 2.871361 0.000000 4.233299 2.463118 5.076326 4.657692 2.888429 3.756159 1.519226 4.268848 0.000000 2.192834 3.986634 1.082377 2.229376 2.526942 4.619724 4.831381 6.102576 4.901229 0.000000 2.156261 4.527814 1.081818 2.222955 3.321863 4.729633 5.726359 6.159947 6.106389 1.829151 0.000000 2.154829 4.086497 2.221390 1.082885 3.320987 4.629710 5.379155 5.739277 5.521494 3.114907 2.509664 0.000000 2.210159 3.503752 2.231227 1.081862 2.554048 4.545389 4.441981 5.703353 4.170902 2.534308 3.111219 1.821271 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0.01130 0.02936 0.05931 0.04125 -0.01619 0.09185 0.00622 -0.03509 -0.02092 -0.01943 -0.03150 -0.02208 -0.02149 0.00307 -0.00428 0.00920 -0.01206 -0.00064 0.02823 0.07063 -0.02297 -0.03622 0.03795 -0.05225 -0.08482 0.03385 0.02109 -0.02909 -0.03352 -0.13052 -0.01159 0.05123 -0.06189 -0.01864 0.02460 -0.04107 -0.07406 -0.06453 0.01466 0.04304 0.00845 -0.07430 -0.08184 -0.22797 0.13225 0.10195 0.16004 0.12632 -0.04362 -0.10730 0.33473 -0.28955 0.14549 0.57022 -0.71537 0.03544 -0.55913 0.42405 -0.19202 -0.15270 0.09878 0.21978 0.49042 0.21346 0.44923 -0.16134 0.13116 0.00569 0.01078 0.01062 -0.00655 -0.00043 0.00487 0.00017 0.00246 -0.00242 0.00061 -0.00019 -0.00017 0.00073 0.00006 -0.00023 0.00014 0.00323 0.00020 -0.01089 0.00325 0.00328 0.00925 0.01370 0.00195 0.02656 -0.01978 0.00705 -0.01130 0.01443 -0.01778 0.00248 0.04342 -0.04563 0.04710 -0.00574 0.16026 -0.03518 0.05283 -0.04760 -0.06530 0.03265 -0.03337 -0.06656 0.05125 0.03179 -0.22570 0.09755 0.02028 -0.46255 -0.34546 -0.06362 0.09367 0.78328 -0.36058 -0.54211 0.36513 0.46644 0.39464 0.44347 -0.06224 1.23757 -0.07784 -0.43305 -0.67458 0.24681 -0.17551 -0.65824 -0.55896 -0.09756 0.17265 0.00690 0.17934 -0.01971 0.29061 0.48812 0.07492 -0.34037 0.24178 -0.26520 -0.68574 0.09112 0.20193 -0.46774 -0.12503 -1.11305 -0.09337 0.73077 -0.65261 -0.01587 0.50886 -0.67377 -0.42315 -0.33882 0.67392 0.72762 -0.53413 0.17429 0.50814 1.03925 0.31632 -0.18039 -0.56592 -0.30189 0.55865 -0.16717 -0.79367 0.65818 -0.45369 -1.03367 1.40733 -0.03301 1.48027 -0.39621 0.24889 0.24293 -0.00520 -0.39200 -1.37303 0.20262 -0.34499 0.33669 -0.18114 -0.03928 -0.03824 -0.06676 0.04289 0.00481 -0.10816 -0.02022 -0.04241 0.01383 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15972 0.83028 0.87580 0.80230 0.87567 1.12986 0.94317 0.00190 0.33981 0.11893 1.15942 0.83079 0.83747 0.74832 0.89577 0.91111 1.21004 0.03196 0.04798 0.38379 1.17419 0.81430 0.74903 0.57618 0.85145 0.95012 0.88788 0.11426 0.20548 0.11535 1.17421 0.81426 0.75198 0.57148 0.87482 0.93868 0.86949 0.13200 0.23809 0.09959 1.17433 0.81411 0.74224 0.63765 0.81146 0.89043 0.92809 0.02028 0.14995 0.17864 1.17427 0.81421 0.73445 0.58805 0.91704 0.82764 0.91454 0.09395 0.09402 0.16142 1.17427 0.81422 0.73322 0.59489 0.87894 0.85362 0.92747 0.13368 0.03231 0.18345 1.17421 0.81431 0.72598 0.67832 0.89011 0.91800 0.91995 0.16018 0.23564 0.22759 1.17420 0.81431 0.72538 0.68155 0.92143 0.88350 0.92466 0.23988 0.14814 0.23316 0.52016 0.25539 0.52101 0.23376 0.52140 0.23242 0.51975 0.25466 0.52169 0.29553 0.52672 0.25627 0.52103 0.30918 0.51606 0.22580 0.52066 0.30179 0.52204 0.24368 0.51472 0.26843 0.51184 0.25364 0.51880 0.26410 0.51152 0.25247 0.51847 0.26640 0.51466 0.26563 -0.3934 -1.4855 -1.0293 1.8496 -53.5187 -57.2587 -57.9491 0.9405 -0.5210 0.1276 2.7234 -1.0165 -1.7069 0.9405 -0.5210 0.1276 -17.0224 6.8297 3.0697 -3.0599 1.2511 0.9557 -8.4352 1.0796 1.7270 -0.8251 -1338.5128 -638.9372 -173.6439 -43.6135 2.0018 -2.3090 -0.4077 -4.5577 0.4629 -326.0153 -246.7336 -136.1859 0.7833 -0.1936 -2.0188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,6,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425364 0.000000 1.509774 3.751204 0.000000 1.503709 3.214915 1.523575 0.000000 1.490371 1.470735 2.534241 2.530667 0.000000 2.983608 1.489881 4.477880 4.030935 2.458508 0.000000 3.745521 1.485916 4.872558 4.367545 2.468890 2.495259 0.000000 4.115002 2.522916 5.608092 4.826470 3.785336 1.539890 3.182179 0.000000 4.296708 2.529517 5.105367 4.434257 3.163058 3.827562 1.542120 4.309303 0.000000 2.249372 4.050825 1.099977 2.247606 2.692974 4.992269 4.902771 6.220042 4.962114 0.000000 2.216631 4.619230 1.094263 2.282925 3.428989 5.104885 5.838342 6.212716 6.172350 1.848648 0.000000 2.205999 3.856128 2.280140 1.094207 3.422654 4.411595 5.100811 4.947596 5.200626 3.170607 2.630687 0.000000 2.235825 3.180897 2.255353 1.098470 2.678209 4.298197 4.023923 4.998257 3.733098 2.534159 3.180075 1.848022 0.000000 2.095702 2.166644 2.959463 3.404171 1.119183 2.690149 2.947780 4.199746 3.882239 3.005059 3.652028 4.266996 3.696796 0.000000 2.175356 2.102654 2.662872 2.683878 1.115063 3.400043 2.544835 4.605497 2.712116 2.412030 3.699165 3.725066 2.446384 1.803292 0.000000 3.698569 2.162741 5.117183 4.918384 2.925560 1.119912 2.699700 2.190935 4.212544 5.504967 5.710935 5.397696 5.180214 2.750680 3.815017 0.000000 2.474625 2.091363 3.943603 3.642968 2.484651 1.104104 3.396336 2.167710 4.610116 4.625762 4.378068 3.898031 4.181983 2.624847 3.571188 1.791052 0.000000 4.140592 2.166979 5.161305 4.969706 2.690652 2.957132 1.120355 3.893566 2.191086 5.037039 6.092537 5.810069 4.695375 2.758915 2.693899 2.754716 3.796577 0.000000 4.519044 2.098047 5.778028 5.139570 3.380867 2.545406 1.104706 2.730712 2.160751 5.918307 6.696182 5.725966 4.829090 3.801102 3.614270 2.659708 3.611279 1.779050 0.000000 4.790793 3.473027 6.287226 5.609309 4.593261 2.185593 4.157693 1.106163 5.377303 6.974171 6.754869 5.626342 5.920392 4.833084 5.514464 2.514648 2.508721 4.723501 3.644748 0.000000 3.976734 2.768351 5.385047 4.371180 3.942215 2.178396 3.595384 1.103737 4.414201 6.087146 5.969645 4.303941 4.526363 4.578534 4.694949 3.105499 2.501891 4.489527 3.274026 1.796063 0.000000 4.860396 2.836793 6.323006 5.490864 4.263360 2.210023 2.950492 1.105669 3.986577 6.809367 7.037117 5.702013 5.465046 4.694255 4.907148 2.576027 3.106370 3.672675 2.162801 1.784093 1.787722 0.000000 4.398987 2.771034 5.223389 4.255887 3.567548 3.985984 2.181709 4.152668 1.103890 5.232291 6.266955 4.841676 3.477996 4.472207 3.229539 4.597101 4.715060 3.107059 2.507511 5.253064 4.004284 3.836170 0.000000 4.026845 2.852391 4.534207 4.045027 2.942937 4.303550 2.209931 5.034115 1.105293 4.201672 5.625208 4.940241 3.265820 3.659414 2.145512 4.701657 4.900952 2.573086 3.099946 6.096600 5.077514 4.886342 1.787502 0.000000 5.364133 3.476901 6.142602 5.525810 4.142428 4.634099 2.188544 5.003681 1.106089 5.907369 7.215911 6.296793 4.783428 4.717642 3.640863 4.845589 5.518512 2.515313 2.489529 6.026962 5.207465 4.473738 1.796277 1.783204 0.000000 1.9758355 1.0399299 0.8009073 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3643 LenP2D= 12767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.93D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -385.005621357583 -385.074796342854 -0.069174985271 -385.208425882652 -0.133629539798 -385.208763419999 -0.000337537347 -385.211838146553 -0.003074726555 -385.211853043238 -0.000014896684 -385.211856914557 -0.000003871319 -385.211908138027 -0.000051223471 -385.211908211176 -0.000000073149 -385.211908276038 -0.000000064861 -385.211908294047 -0.000000018010 -385.211908295221 -0.000000001173 -385.211908295251 -0.000000000030 -385.211908295256 -0.000000000004 -385.211908295 14 3.839720037100e+02 -1.870206456688e+03 6.134930277318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29224951. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54787558e-01 -5.84456799e-01 -4.04974922e-01 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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033140096 0.009827280 -0.002120590 -0.005488248 0.003172361 0.004976035 -0.027414908 0.000938462 -0.009760851 -0.025911496 0.002759180 0.024482647 0.020121986 0.002285655 -0.005957039 0.001922433 0.014176452 0.015956096 -0.003112596 -0.012838392 0.015475776 0.009302200 0.008126392 -0.002269427 0.003945726 -0.013354533 -0.003440443 -0.001226649 -0.008368590 -0.006596906 -0.005578274 0.005494088 -0.005216948 -0.003270084 0.002839556 0.007694573 0.004397423 -0.009219482 0.002873586 -0.002163142 0.002894334 -0.016230216 0.000811909 -0.009117803 0.003924074 0.000161760 0.000064979 -0.015354945 -0.008946671 -0.003553747 -0.000322251 0.003230391 0.001254719 -0.015301249 0.002647780 0.007951022 0.001438261 0.001149856 0.006945157 -0.000976398 -0.001463007 -0.002828179 0.005185897 0.006502592 -0.003107731 -0.000815029 -0.002457240 0.002296009 0.005002820 -0.005532416 -0.003960967 -0.002138801 0.005230579 -0.004676219 -0.000508676 0.033140096 0.009498382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.229875588825 -385.229901035605 -0.000025446781 -385.229900937062 0.000000098543 -385.229901217786 -0.000000280724 -385.229901223135 -0.000000005348 -385.229901224346 -0.000000001211 -385.229901224378 -0.000000000032 -385.229901224390 -0.000000000012 -385.229901224 8 3.832263196003e+02 -1.854043564745e+03 6.059637937903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29224418. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.993442 -13.979213 -9.939987 -9.920956 -9.916750 -9.915036 -9.903581 -9.880472 -9.872536 -0.878659 -0.823723 -0.679598 -0.671262 -0.619644 -0.552961 -0.548851 -0.542264 -0.495424 -0.444288 -0.435644 -0.414984 -0.397111 -0.383106 -0.374257 -0.365119 -0.333489 -0.327222 -0.321797 -0.309952 -0.304871 -0.292695 -0.287221 -0.280430 -0.272850 -0.181544 -0.156055 0.067074 0.075099 0.083210 0.088108 0.102155 0.104441 0.114098 0.126661 0.131602 0.142195 0.150347 0.159964 0.163265 0.170371 0.178409 0.188603 0.193415 0.195567 0.200657 0.212334 0.215530 0.221343 0.228372 0.237238 0.247711 0.264073 0.276326 0.292467 0.303282 0.306149 0.316474 0.322635 0.331021 0.346356 0.370547 0.376237 0.390062 0.398060 0.408933 0.418635 0.443464 0.460891 0.469697 0.481055 0.488344 0.510753 0.603426 0.658967 0.702273 0.748911 0.773777 0.860802 0.872929 0.890453 0.904317 0.914277 0.938629 0.971797 0.980664 1.003585 1.045246 1.061525 1.065895 1.081249 1.097948 1.109379 1.128067 1.143396 1.169674 1.200629 1.226464 1.242260 1.255885 1.343022 1.367958 1.489130 1.553351 22.456022 22.510571 22.564725 22.582830 22.602898 22.643537 22.655685 31.518526 31.549333 22.048114 22.049193 15.959095 15.957753 15.957303 15.959353 15.959058 15.957187 15.957199 1.720716 1.751383 1.406733 1.481580 1.565715 1.379509 1.376743 1.523490 1.374607 1.101366 1.068101 1.115201 1.169723 1.091510 1.070333 1.072716 1.124848 1.066160 1.159741 1.142099 1.252978 1.279524 1.253015 1.452980 1.426345 1.694385 1.687405 1.453175 1.346475 1.229268 1.181422 1.346475 1.087807 1.156016 1.338913 1.313853 1.328517 1.146545 1.302696 0.975907 1.120246 0.939622 1.237752 1.015745 1.236645 1.283818 1.159599 1.339186 1.133526 1.120003 1.345975 1.333955 1.597740 1.415456 1.421212 1.311345 1.346792 1.647029 1.338639 1.485398 1.860602 2.488746 2.266576 2.327936 2.631852 1.810155 2.285894 1.927131 2.151990 1.658967 1.929031 2.034359 2.023962 2.018936 2.200795 2.256120 2.225870 2.348966 2.561319 2.625807 3.067525 2.813016 3.018024 3.015113 2.833345 2.932321 2.775690 2.595303 2.628345 2.600390 2.620118 2.537019 2.588582 2.566503 2.628555 2.626817 2.662270 2.627626 2.799329 2.813461 2.941621 2.701804 3.986394 3.898270 57.403099 57.403584 57.409406 57.402848 57.380544 57.380731 57.382021 80.073076 80.072999 3.832263196003D+02 PT1026.099S 2017-09-11T23:56:00.000+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 21 22 23 24 25 N N C C C C C C C H H H H H H H H H H H H H H H H -0.077456 -0.056645 -0.438252 -0.464605 -0.347183 -0.319591 -0.326063 -0.744299 -0.746220 0.224445 0.245235 0.246175 0.225591 0.182784 0.217003 0.169789 0.258135 0.177540 0.234282 0.216853 0.234521 0.217100 0.236007 0.215136 0.219716 0.00000 -9.91504 -9.90358 -9.88047 -9.87254 -0.87866 -0.82372 -0.67960 -0.67126 -0.61964 -0.55296 -0.54885 -0.54226 -0.49542 -0.44429 -0.43564 -0.41498 -0.39711 -0.38311 -0.37426 -0.36512 -0.33349 -0.32722 -0.32180 -0.30995 -0.30487 -0.29269 -0.28722 -0.28043 -0.27285 -0.18154 -0.15606 0.06707 0.07510 0.08321 0.08811 0.10216 0.10444 0.11410 0.12666 0.13160 0.14220 0.15035 0.15996 0.16326 0.17037 0.17841 0.18860 0.19342 0.19557 0.20066 0.21233 0.21553 0.22134 0.22837 0.23724 0.24771 0.26407 0.27633 0.29247 0.30328 0.30615 0.31647 0.32264 0.33102 0.34636 0.37055 0.37624 0.39006 0.39806 0.40893 0.41863 0.44346 0.46089 0.46970 0.48105 0.48834 0.51075 0.60343 0.65897 0.70227 0.74891 0.77378 0.86080 0.87293 0.89045 0.90432 0.91428 0.93863 0.97180 0.98066 1.00359 1.04525 1.06153 1.06589 1.08125 1.09795 1.10938 1.12807 1.14340 1.16967 1.20063 1.22646 1.24226 1.25589 1.34302 1.36796 1.48913 1.55335 22.45602 22.51057 22.56473 22.58283 22.60290 22.64354 22.65568 31.51853 31.54933 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99344 -13.97921 -9.93999 -9.92096 -9.91675 -9.91504 -9.90358 -9.88047 -9.87254 -0.87866 -0.82372 -0.67960 -0.67126 -0.61964 -0.55296 -0.54885 -0.54226 -0.49542 -0.44429 -0.43564 -0.41498 -0.39711 -0.38311 -0.37426 -0.36512 -0.33349 -0.32722 -0.32180 -0.30995 -0.30487 -0.29269 -0.28722 -0.28043 -0.27285 -0.18154 -0.15606 0.06707 0.07510 0.08321 0.08811 0.10216 0.10444 0.11410 0.12666 0.13160 0.14220 0.15035 0.15996 0.16326 0.17037 0.17841 0.18860 0.19342 0.19557 0.20066 0.21233 0.21553 0.22134 0.22837 0.23724 0.24771 0.26407 0.27633 0.29247 0.30328 0.30615 0.31647 0.32264 0.33102 0.34636 0.37055 0.37624 0.39006 0.39806 0.40893 0.41863 0.44346 0.46089 0.46970 0.48105 0.48834 0.51075 0.60343 0.65897 0.70227 0.74891 0.77378 0.86080 0.87293 0.89045 0.90432 0.91428 0.93863 0.97180 0.98066 1.00359 1.04525 1.06153 1.06589 1.08125 1.09795 1.10938 1.12807 1.14340 1.16967 1.20063 1.22646 1.24226 1.25589 1.34302 1.36796 1.48913 1.55335 22.45602 22.51057 22.56473 22.58283 22.60290 22.64354 22.65568 31.51853 31.54933 0.59304 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09408 0.02887 0.00746 -0.01718 -0.03346 0.00120 0.00627 -0.06232 -0.02641 -0.00089 -0.01310 -0.00276 0.01765 -0.02062 0.01005 0.00309 0.00619 -0.00096 -0.00087 0.01142 -0.00365 -0.00385 -0.01046 -0.01141 0.00270 -0.04863 0.00882 0.02151 -0.05538 0.01920 0.03180 0.00602 -0.01080 -0.00887 0.00799 -0.00579 0.01203 -0.00652 -0.00613 0.01125 -0.00325 -0.00128 0.00036 0.00173 0.01141 0.00830 -0.00785 0.01705 0.00582 0.00270 0.01923 0.01483 -0.00513 0.01422 0.00457 -0.00608 -0.00868 0.00612 0.00808 -0.01028 -0.00639 0.01763 -0.02964 0.00108 -0.01422 -0.02872 0.00473 -0.00214 0.01140 0.00356 0.00432 0.00188 0.01119 0.02939 0.00526 -0.00651 -0.01622 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-0.56821 0.10421 -1.16942 -1.45712 -0.12768 0.63389 -0.37458 -0.06031 -0.36654 -0.16566 0.23019 0.14354 0.16330 -0.00233 -0.07229 -0.07316 0.02829 0.01532 -0.10595 0.03585 0.00482 -0.00474 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15985 0.83027 0.87763 0.81595 0.86235 1.12545 0.90921 0.04474 0.36470 0.10757 1.15939 0.83090 0.82992 0.75004 0.90452 0.90070 1.20788 0.05491 0.05195 0.41513 1.17430 0.81436 0.74793 0.59441 0.82496 0.92926 0.88681 0.11085 0.20962 0.12720 1.17431 0.81432 0.75110 0.58868 0.87023 0.93111 0.83909 0.14470 0.20525 0.08135 1.17441 0.81420 0.74260 0.64156 0.79445 0.90320 0.89539 0.03146 0.19109 0.17555 1.17434 0.81427 0.73290 0.61827 0.92694 0.80379 0.89450 0.13178 0.08513 0.13445 1.17435 0.81428 0.73301 0.61505 0.86782 0.84199 0.91340 0.14146 0.05323 0.16883 1.17426 0.81434 0.72731 0.67605 0.90224 0.90748 0.89342 0.19493 0.20795 0.18046 1.17426 0.81434 0.72725 0.67479 0.91292 0.88085 0.90908 0.21890 0.15355 0.21037 0.51248 0.28149 0.51495 0.24815 0.51548 0.24879 0.51216 0.26736 0.51352 0.27327 0.51666 0.30882 0.51302 0.31103 0.51241 0.23874 0.51267 0.30353 0.51760 0.27437 0.50961 0.28411 0.50904 0.26133 0.51297 0.28600 0.50879 0.26149 0.51293 0.28385 0.50947 0.28254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C H H H H H H H H H H H H H H H H -0.097726 -0.105339 -0.419706 -0.400117 -0.363921 -0.316368 -0.323423 -0.678461 -0.676318 0.206030 0.236900 0.235729 0.220474 0.213217 0.174523 0.175953 0.248844 0.183803 0.208033 0.206285 0.229636 0.201033 0.229716 0.203215 0.207989 0.00000 5.27961492e-03 -5.48331601e-01 -2.21950704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0134 -1.3937 -0.5641 1.5036 -54.2474 -57.7412 -57.4037 1.3731 -0.6516 1.0621 2.2167 -1.2771 -0.9396 1.3731 -0.6516 1.0621 -16.8360 5.4701 13.4677 -1.6433 1.1159 1.9790 -6.8845 2.4398 4.0261 -3.0955 -1248.1835 -660.5226 -234.5957 -27.0361 7.5110 5.4259 -8.4846 -13.3890 -10.2619 -317.1916 -256.1257 -152.8536 2.1517 -4.7108 -3.1066 0 -385.2299012 8.923E-9 4.044E-5 1.6480751,-0.9495026,-0.6985726,1.0208497,-0.4844369,0.7896257 C01 [X(C7H16N2)] 0.0052796 -0.5483316 -0.2219507 @ -0.000176519 -0.000071329 0.000070128 0.000064335 0.000013982 -0.000055217 0.000117385 0.000050909 0.000010966 0.000067628 0.000020320 -0.000126543 0.000064353 0.000023978 0.000021109 -0.000069419 -0.000085578 -0.000019564 -0.000029408 0.000069872 0.000004490 0.000027555 0.000004923 0.000048252 -0.000008618 -0.000013305 0.000012854 -0.000030788 0.000011719 -0.000010118 -0.000022215 0.000014177 0.000015121 -0.000008347 -0.000001743 0.000024478 -0.000011494 0.000003182 0.000036955 0.000001536 0.000008046 -0.000013912 -0.000016658 -0.000008995 -0.000016852 0.000002003 0.000008996 0.000007042 0.000011519 0.000017142 0.000026776 -0.000006076 -0.000007834 -0.000006608 0.000007096 -0.000006758 -0.000001536 0.000012370 0.000007864 0.000007523 -0.000000419 -0.000011360 0.000009191 0.000019458 -0.000006393 0.000007564 -0.000000659 -0.000003613 -0.000011008 -0.000015582 -0.000015800 -0.000022883 0.000000964 -0.000022401 -0.000018210 112.0883 AuxInfo=1/0/N:8,9,6,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000164850 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:8,9,6,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12683.inp" -scrdir="/scratch/" chk=000164850-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 000164850 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 14 14 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000215 0.000053 0.029225 0.009018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.071097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 479.6235236722 122 280 122 36 36 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,6,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425364 0.000000 1.509775 3.751205 0.000000 1.503709 3.214915 1.523575 0.000000 1.490371 1.470736 2.534242 2.530666 0.000000 2.983608 1.489881 4.477880 4.030935 2.458508 0.000000 3.745522 1.485916 4.872559 4.367545 2.468890 2.495260 0.000000 4.115003 2.522916 5.608093 4.826470 3.785336 1.539890 3.182180 0.000000 4.296709 2.529517 5.105367 4.434257 3.163057 3.827562 1.542120 4.309303 0.000000 2.249372 4.050825 1.099977 2.247607 2.692973 4.992269 4.902771 6.220043 4.962113 0.000000 2.216631 4.619230 1.094263 2.282925 3.428989 5.104885 5.838342 6.212716 6.172350 1.848648 0.000000 2.206000 3.856128 2.280140 1.094207 3.422654 4.411596 5.100812 4.947597 5.200626 3.170607 2.630687 0.000000 2.235825 3.180897 2.255353 1.098470 2.678208 4.298197 4.023924 4.998257 3.733098 2.534159 3.180075 1.848021 0.000000 2.095702 2.166644 2.959463 3.404171 1.119183 2.690148 2.947780 4.199746 3.882238 3.005059 3.652029 4.266997 3.696796 0.000000 2.175357 2.102655 2.662873 2.683878 1.115063 3.400043 2.544836 4.605498 2.712117 2.412030 3.699165 3.725067 2.446384 1.803292 0.000000 3.698570 2.162742 5.117184 4.918384 2.925561 1.119912 2.699700 2.190935 4.212544 5.504967 5.710935 5.397697 5.180214 2.750680 3.815017 0.000000 2.474625 2.091364 3.943604 3.642968 2.484652 1.104104 3.396337 2.167711 4.610117 4.625763 4.378068 3.898031 4.181983 2.624846 3.571189 1.791053 0.000000 4.140592 2.166979 5.161305 4.969706 2.690652 2.957132 1.120355 3.893566 2.191086 5.037039 6.092537 5.810070 4.695376 2.758915 2.693900 2.754716 3.796577 0.000000 4.519044 2.098047 5.778028 5.139570 3.380867 2.545406 1.104705 2.730712 2.160751 5.918306 6.696181 5.725966 4.829090 3.801101 3.614270 2.659708 3.611279 1.779049 0.000000 4.790792 3.473027 6.287226 5.609308 4.593261 2.185593 4.157693 1.106162 5.377302 6.974171 6.754869 5.626342 5.920392 4.833083 5.514464 2.514648 2.508721 4.723500 3.644748 0.000000 3.976735 2.768351 5.385047 4.371180 3.942216 2.178396 3.595385 1.103737 4.414201 6.087146 5.969645 4.303942 4.526364 4.578534 4.694950 3.105499 2.501892 4.489527 3.274027 1.796063 0.000000 4.860396 2.836792 6.323006 5.490863 4.263360 2.210023 2.950491 1.105668 3.986576 6.809366 7.037116 5.702014 5.465046 4.694254 4.907148 2.576027 3.106370 3.672675 2.162802 1.784093 1.787722 0.000000 4.398988 2.771034 5.223389 4.255886 3.567548 3.985984 2.181709 4.152669 1.103891 5.232290 6.266954 4.841676 3.477996 4.472206 3.229539 4.597101 4.715061 3.107059 2.507511 5.253064 4.004284 3.836170 0.000000 4.026845 2.852390 4.534207 4.045027 2.942937 4.303549 2.209930 5.034115 1.105292 4.201672 5.625208 4.940241 3.265821 3.659413 2.145512 4.701657 4.900952 2.573086 3.099946 6.096599 5.077514 4.886341 1.787501 0.000000 5.364133 3.476901 6.142602 5.525810 4.142428 4.634099 2.188544 5.003682 1.106089 5.907369 7.215911 6.296793 4.783428 4.717642 3.640863 4.845589 5.518513 2.515313 2.489529 6.026962 5.207465 4.473738 1.796277 1.783204 0.000000 C7H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,6,7,3,4,5,2,1/E:(1,2)(3,4)(5,6)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9758355 1.0399298 0.8009072 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= 3741 NPrTT= 18382 LenC2= 3643 LenP2D= 12767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.93D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -385.038077429826 -385.101455766813 -0.063378336987 -385.226907240157 -0.125451473345 -385.226648751517 0.000258488640 -385.229842279491 -0.003193527975 -385.229889060673 -0.000046781181 -385.229895135539 -0.000006074866 -385.229878680405 0.000016455133 -385.229878774454 -0.000000094048 -385.229878819894 -0.000000045441 -385.229878839903 -0.000000020009 -385.229878842909 -0.000000003006 -385.229878843058 -0.000000000149 -385.229878843060 -0.000000000002 -385.229878843 14 3.832264200102e+02 -1.854043721093e+03 6.059638985680e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29224626. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29227512. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 8.51D+01 1.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 8.54D+00 4.52D-01. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 2.23D-02 2.03D-02. 75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 3.71D-06 2.58D-04. 27 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 1.29D-10 1.31D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 3.26D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 330 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.523 -0.045 88.532 -0.932 -0.899 81.019 146.640 0.298 133.995 -1.876 -1.001 134.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.900S 2017-09-11T23:59:08.000+02:00 -13.99344 -13.97921 -9.93998 -9.92095 -9.91675 -9.91504 -9.90358 -9.88047 -9.87254 -0.87865 -0.82372 -0.67960 -0.67126 -0.61964 -0.55296 -0.54885 -0.54226 -0.49542 -0.44428 -0.43564 -0.41498 -0.39711 -0.38310 -0.37426 -0.36512 -0.33349 -0.32722 -0.32180 -0.30995 -0.30487 -0.29270 -0.28722 -0.28043 -0.27285 -0.18154 -0.15605 0.06707 0.07510 0.08322 0.08811 0.10215 0.10444 0.11410 0.12666 0.13160 0.14222 0.15035 0.15997 0.16327 0.17038 0.17841 0.18861 0.19341 0.19557 0.20066 0.21235 0.21553 0.22134 0.22837 0.23724 0.24772 0.26408 0.27634 0.29247 0.30329 0.30617 0.31647 0.32265 0.33102 0.34635 0.37055 0.37625 0.39007 0.39806 0.40893 0.41864 0.44347 0.46090 0.46970 0.48107 0.48835 0.51075 0.60343 0.65897 0.70227 0.74892 0.77379 0.86081 0.87294 0.89046 0.90432 0.91428 0.93863 0.97181 0.98066 1.00360 1.04525 1.06153 1.06589 1.08125 1.09795 1.10938 1.12807 1.14340 1.16969 1.20063 1.22647 1.24226 1.25589 1.34302 1.36796 1.48915 1.55336 22.45603 22.51057 22.56473 22.58284 22.60290 22.64354 22.65569 31.51853 31.54934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C H H H H H H H H H H H H H H H H -0.097743 -0.105369 -0.419700 -0.400087 -0.363848 -0.316423 -0.323380 -0.678404 -0.676308 0.206011 0.236903 0.235716 0.220471 0.213191 0.174498 0.175966 0.248847 0.183825 0.208020 0.206279 0.229613 0.201014 0.229709 0.203215 0.207985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.097743 -0.105369 0.023214 0.056100 0.023841 0.108390 0.068464 -0.041498 -0.035400 0.00000 5.50404528e-04 5.59043108e-01 -1.93355763e-01 1.02523477e+02 -4.52882196e-02 8.85322323e+01 -9.31854232e-01 -8.98693300e-01 8.10185792e+01 -20.3624 -14.8428 -7.8389 -0.0006 -0.0005 0.0002 44.7335 60.6947 65.4979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5603 60.6588 65.2439 85.6993 156.4242 197.0670 219.4038 267.9181 273.5048 322.6144 351.6665 414.3254 455.4537 504.3265 727.6460 747.6112 791.3994 797.5472 804.0221 829.4803 913.5496 967.0622 982.6518 1005.0600 1043.1579 1062.8545 1067.4759 1073.1129 1079.3418 1085.9218 1107.0310 1126.7517 1140.6105 1190.4933 1211.2911 1253.4911 1269.3132 1286.9137 1295.4142 1365.9413 1374.1195 1382.5544 1384.5677 1387.7535 1456.2694 1460.5054 1463.5830 1470.4468 1472.8301 1477.4017 1480.9948 1486.2614 1490.9608 2847.2724 2851.8357 2865.6511 2922.6671 2980.1074 2982.1327 3037.5343 3046.3884 3052.3358 3065.7945 3072.5282 3074.9589 3091.4125 3091.9264 3162.7860 3181.2306 2.7158 2.7891 2.0473 2.3234 1.5341 1.4315 1.6442 1.9569 1.9295 2.8074 2.2965 2.2952 2.7373 3.1138 2.4828 2.7299 1.1340 1.5175 1.2139 3.6080 1.9135 1.4867 1.5833 1.9527 1.6621 1.3525 1.9787 1.4406 2.0274 1.9285 1.8913 1.6545 1.4753 2.1386 2.2776 2.0046 1.7150 1.1940 1.2576 1.3296 1.2890 1.2797 1.2299 1.2964 1.0804 1.0641 1.0532 1.0679 1.1062 1.0702 1.0957 1.0662 1.0739 1.0702 1.0671 1.0669 1.0959 1.0358 1.0356 1.0870 1.0899 1.0525 1.0603 1.0975 1.0975 1.1002 1.1002 1.1141 1.1152 0.0032 0.0060 0.0051 0.0101 0.0221 0.0328 0.0466 0.0828 0.0850 0.1722 0.1673 0.2321 0.3346 0.4666 0.7745 0.8990 0.4185 0.5687 0.4623 1.4626 0.9409 0.8192 0.9008 1.1622 1.0656 0.9002 1.3284 0.9774 1.3916 1.3399 1.3656 1.2376 1.1308 1.7858 1.9689 1.8557 1.6280 1.1651 1.2434 1.4616 1.4340 1.4412 1.3891 1.4711 1.3500 1.3373 1.3292 1.3605 1.4138 1.3763 1.4160 1.3877 1.4065 5.1117 5.1135 5.1622 5.5152 5.4200 5.4260 5.9091 5.9593 5.7773 5.8715 6.1043 6.1141 6.1950 6.1972 6.5663 6.6498 1.1414 1.3717 1.0786 2.1931 1.4771 0.5765 0.6779 2.8930 0.9265 2.0561 0.7218 6.8986 1.2677 6.1365 6.5160 10.7919 6.2071 3.5836 9.0306 1.1388 1.0236 14.3313 38.9854 6.6999 15.6350 3.5027 27.7583 27.0818 29.1560 10.1967 10.4640 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