Gaussian 09 GINC-KIMIK2022 CBGUSER 000146921 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.2204999999999 0 1 AuxInfo=1/0/N:11,14,10,12,7,13,8,9,6,5,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21SSO1O1ONC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;s1;;s2s7;s1s2;s7s9;s7;s8;s5s12;s11s13;s10;s11;s12;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11234.inp" -scrdir="/scratch/" chk=000146921.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 000146921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 5 5 6 6 7 7 7 8 9 10 11 11 12 12 13 14 3 4 6 9 8 9 13 21 19 20 8 10 11 12 10 15 14 16 13 17 14 18 1.4585 1.4574 1.7178 1.7575 1.7244 1.7045 1.3625 0.9726 1.0281 1.0281 1.3983 1.4353 1.4159 1.4088 1.3747 1.0831 1.3973 1.0873 1.3961 1.0869 1.3877 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 8 13 1 1 19 8 8 10 2 2 7 1 1 2 7 7 9 7 7 14 8 8 13 5 5 12 11 11 13 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 9 6 9 9 9 21 19 20 20 10 11 11 7 12 12 2 10 10 9 15 15 14 16 16 13 17 17 12 14 14 13 18 18 120.575 107.7436 105.9333 108.3703 105.0636 108.6689 92.4864 108.9577 116.5751 116.5763 112.4684 111.2175 118.2104 130.5721 111.3607 127.1198 121.5196 114.8504 133.1173 112.0323 112.9031 124.0341 123.0627 120.4121 120.1114 119.4765 118.9005 120.319 120.7805 119.5706 119.7952 120.6342 120.3232 119.3572 120.3196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 6 6 9 9 8 8 21 21 10 10 11 11 8 8 11 11 8 8 10 10 2 2 7 7 1 1 2 2 7 7 16 16 8 8 17 17 5 5 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 8 8 9 9 13 13 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 14 14 14 14 19 20 19 20 19 20 2 10 2 10 2 10 7 12 1 10 12 14 2 12 2 12 9 15 9 15 14 16 14 16 13 17 13 17 7 15 7 15 13 18 13 18 5 14 5 14 11 18 11 18 177.4024 -45.8755 45.4117 -177.8661 -68.2451 68.4771 25.509 -154.4765 154.1654 -25.8201 -90.0218 89.9928 0.0101 -179.979 179.9918 -0.0196 -0.0138 -179.9975 0.0015 179.9913 -179.9847 0.0051 -0.0163 -179.9365 179.9677 0.0475 0.0182 179.99 -179.9648 0.007 179.9837 -0.0245 -0.0044 179.9874 -179.9902 -0.0692 0.024 179.945 -0.0425 179.9894 179.9854 0.0173 179.9965 -0.0199 0.0048 179.9883 -179.9731 -0.0053 0.0434 -179.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 126 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 21 21 21 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= 5671 NPrTT= 28279 LenC2= 5021 LenP2D= 16401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.51D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00768 0.01545 0.01808 0.01881 0.01908 0.01943 0.02011 0.02033 0.02058 0.02164 0.02176 0.02184 0.02191 0.02328 0.03035 0.06558 0.10588 0.11244 0.13035 0.13927 0.15787 0.15934 0.16002 0.16005 0.16460 0.16652 0.19702 0.20816 0.22447 0.23297 0.23742 0.24660 0.24770 0.25367 0.26103 0.27094 0.31565 0.33709 0.35129 0.35170 0.35370 0.35754 0.39453 0.40746 0.40937 0.43060 0.43803 0.45324 0.45897 0.46877 0.47722 0.49116 0.52435 0.52751 0.64235 0.93235 RFO step: Lambda=-3.14794053D-08. 1 2 0.00031920 0.00000012 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.06916 3.08121 3.47484 3.47927 3.43648 3.41298 2.64741 1.86989 1.95279 1.95359 2.70882 2.73445 2.69092 2.66143 2.59691 2.06436 2.64541 2.06891 2.67196 2.07141 2.69240 2.06599 2.13230 1.81387 1.92902 1.93940 1.84695 1.77023 1.53572 1.94835 1.91603 1.87546 1.98100 1.96839 2.06815 2.24664 1.95367 2.19371 2.13580 2.11879 2.15191 2.01195 1.95505 2.18482 2.14327 2.09452 2.09133 2.09733 2.04955 2.12039 2.11324 2.14179 2.02002 2.12137 2.09697 2.12262 2.06360 2.68767 0.52569 0.36382 -1.79816 -1.59275 2.52845 0.76692 -2.33784 3.10898 0.00422 -1.14852 2.02990 -0.00002 3.14130 -3.10876 -0.00121 -0.00676 3.13461 0.00116 -3.14018 -3.14147 0.00039 -0.00207 3.12873 3.14069 -0.01170 0.00014 -3.13952 3.14052 0.00086 3.14120 -0.00168 -0.00069 3.13961 3.10893 -0.02217 0.00210 -3.12900 -0.00033 -3.14045 3.13932 -0.00079 -3.14133 0.00049 0.00154 -3.13982 -3.14137 -0.00120 0.00001 3.14017 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00006 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00030 -0.00008 0.00002 -0.00013 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00016 0.00003 -0.00005 0.00002 -0.00018 0.00002 -0.00001 -0.00014 0.00014 -0.00015 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00054 0.00074 0.00048 0.00067 0.00056 0.00075 0.00039 0.00039 0.00040 0.00040 0.00028 0.00028 -0.00008 0.00002 0.00003 0.00003 0.00001 0.00005 0.00011 0.00001 0.00009 -0.00001 -0.00008 0.00001 -0.00006 0.00003 -0.00003 0.00001 -0.00005 -0.00001 -0.00007 -0.00007 0.00005 0.00004 0.00003 -0.00007 0.00002 -0.00007 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00011 -0.00004 -0.00007 0.00005 0.00001 -0.00008 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00009 -0.00005 0.00002 0.00008 -0.00014 0.00001 -0.00002 0.00005 0.00011 -0.00011 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00008 0.00012 0.00003 0.00007 0.00000 0.00004 0.00001 0.00009 0.00001 0.00008 0.00000 0.00007 0.00014 -0.00004 0.00013 0.00006 0.00005 -0.00008 -0.00030 -0.00013 -0.00018 -0.00001 0.00035 0.00004 0.00021 -0.00010 0.00014 -0.00011 0.00028 0.00004 0.00009 0.00009 -0.00011 -0.00011 -0.00031 -0.00001 -0.00024 0.00006 -0.00015 -0.00012 0.00010 0.00012 -0.00004 0.00010 -0.00004 0.00010 0.00016 0.00013 0.00003 0.00000 -0.00009 0.00000 0.00023 -0.00003 0.00003 -0.00021 -0.00003 -0.00001 -0.00005 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00025 -0.00003 -0.00003 0.00010 -0.00032 0.00003 -0.00003 -0.00010 0.00025 -0.00027 -0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00002 0.00008 -0.00011 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00062 0.00086 0.00051 0.00074 0.00056 0.00079 0.00041 0.00048 0.00041 0.00048 0.00028 0.00035 0.00006 -0.00002 0.00016 0.00009 0.00006 -0.00003 -0.00020 -0.00012 -0.00009 -0.00002 0.00027 0.00005 0.00015 -0.00007 0.00010 -0.00010 0.00023 0.00003 0.00002 0.00001 -0.00006 -0.00007 -0.00029 -0.00008 -0.00022 -0.00001 -0.00011 -0.00009 0.00009 0.00011 -0.00004 0.00006 -0.00003 0.00007 0.00012 0.00010 0.00003 0.00001 3.06908 3.08121 3.47507 3.47924 3.43651 3.41277 2.64738 1.86989 1.95274 1.95352 2.70881 2.73446 2.69092 2.66142 2.59694 2.06435 2.64541 2.06890 2.67196 2.07140 2.69239 2.06598 2.13226 1.81413 1.92900 1.93937 1.84706 1.76990 1.53575 1.94832 1.91593 1.87571 1.98073 1.96837 2.06813 2.24669 1.95365 2.19371 2.13583 2.11887 2.15180 2.01198 1.95503 2.18482 2.14327 2.09453 2.09133 2.09732 2.04955 2.12039 2.11324 2.14178 2.02005 2.12136 2.09698 2.12260 2.06361 2.68830 0.52655 0.36432 -1.79743 -1.59219 2.52925 0.76733 -2.33736 3.10939 0.00470 -1.14824 2.03025 0.00004 3.14129 -3.10860 -0.00112 -0.00670 3.13458 0.00096 -3.14030 -3.14156 0.00037 -0.00180 3.12878 3.14084 -0.01177 0.00024 -3.13961 3.14074 0.00088 3.14122 -0.00167 -0.00075 3.13954 3.10864 -0.02225 0.00188 -3.12901 -0.00044 -3.14054 3.13941 -0.00069 -3.14137 0.00055 0.00151 -3.13975 -3.14125 -0.00110 0.00004 3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.001563 0.000319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.543024e-08 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 1 1 1 1 2 2 5 5 6 6 7 7 7 8 9 10 11 11 12 12 13 14 3 4 6 9 8 9 13 21 19 20 8 10 11 12 10 15 14 16 13 17 14 18 1.6241 1.6305 1.8388 1.8412 1.8185 1.8061 1.4009 0.9895 1.0334 1.0338 1.4334 1.447 1.424 1.4084 1.3742 1.0924 1.3999 1.0948 1.4139 1.0961 1.4248 1.0933 -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|-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 3 3 3 4 4 6 8 13 1 1 19 8 8 10 2 2 7 1 1 2 7 7 9 7 7 14 8 8 13 5 5 12 11 11 13 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 9 6 9 9 9 21 19 20 20 10 11 11 7 12 12 2 10 10 9 15 15 14 16 16 13 17 17 12 14 14 13 18 18 122.1719 103.9272 110.5248 111.1195 105.8227 101.4264 87.9904 111.6321 109.7807 107.4558 113.5027 112.7804 118.4964 128.7232 111.9371 125.6903 122.3725 121.3975 123.2956 115.2762 112.0159 125.1808 122.8003 120.0072 119.8244 120.1684 117.4307 121.4893 121.08 122.7155 115.7387 121.5458 120.1474 121.6171 118.2355 -DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 6 6 9 9 8 8 21 21 10 10 11 11 8 8 11 11 8 8 10 10 2 2 7 7 1 1 2 2 7 7 16 16 8 8 17 17 5 5 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 8 8 9 9 13 13 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 14 14 14 19 20 19 20 19 20 2 10 2 10 2 10 7 12 1 10 12 14 2 12 2 12 9 15 9 15 14 16 14 16 13 17 13 17 7 15 7 15 13 18 13 18 5 14 5 14 11 18 11 153.9923 30.1198 20.8452 -103.0273 -91.2578 144.8697 43.9414 -133.9486 178.1316 0.2417 -65.8056 116.3045 -0.001 179.9835 -178.1189 -0.0693 -0.3875 179.6001 0.0663 -179.9188 -179.9928 0.0221 -0.1184 179.263 179.9482 -0.6704 0.0082 -179.881 179.9383 0.0491 179.9774 -0.0964 -0.0396 179.8866 178.1283 -1.2702 0.1201 -179.2785 -0.0191 -179.9343 179.8697 -0.0455 -179.985 0.0282 0.0884 -179.8984 -179.9871 -0.069 0.0006 -DE/DX = 0.0|-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 0 222.2204999999999 AuxInfo=1/0/N:11,14,10,12,7,13,8,9,6,5,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21SSO1O1ONC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;s1;;s2s7;s1s2;s7s9;s7;s8;s5s12;s11s13;s10;s11;s12;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917503 0.000000 1.458508 2.950342 0.000000 1.457423 4.053178 2.532555 0.000000 7.825711 5.192139 8.094796 8.553476 0.000000 1.717801 3.766306 2.570056 2.579331 8.521703 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22759 0.97488 1.00668 1.14802 0.42135 1.79908 1.80134 1.79797 0.20841 0.20649 0.20898 0.74043 0.77323 0.72099 0.42799 0.19447 0.42414 0.74103 1.22736 0.97776 1.00611 1.09230 0.82673 1.79130 1.79969 1.80741 0.21107 0.20953 0.20887 0.62069 0.73210 0.82281 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0.19519 0.51767 0.22790 0.51633 0.24319 0.51302 0.22337 0.48433 0.18429 0.48406 0.18451 0.49249 0.14689 5.0587 -0.2440 -4.2553 6.6150 -117.1881 -87.2997 -94.7426 -7.3365 14.7550 0.3085 -17.4447 12.4438 5.0009 -7.3365 14.7550 0.3085 189.6321 30.8262 -11.0165 83.2319 -11.4237 -43.6469 11.0520 8.0017 -9.2224 -0.0591 -5038.4924 -637.4686 -214.2616 -112.0519 111.0292 -75.6350 4.2662 34.8761 2.4110 -757.7972 -747.6917 -161.5417 -6.2070 30.3728 -8.8363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.2204999999999 AuxInfo=1/0/N:11,14,10,12,7,13,8,9,6,5,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21SSO1O1ONC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;s1;;s2s7;s1s2;s7s9;s7;s8;s5s12;s11s13;s10;s11;s12;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180637 0.000000 1.624131 3.542018 0.000000 1.630507 4.481389 2.848937 0.000000 8.035091 5.345675 8.656270 8.708853 0.000000 1.838807 3.639657 2.730682 2.863624 8.580006 0.000000 4.106595 2.703595 5.079939 4.513901 4.225784 4.969382 0.000000 4.333579 1.818507 5.000340 5.191451 3.721643 4.968957 1.433447 0.000000 1.841150 1.806070 2.850350 2.772265 6.198732 2.848236 2.339483 2.517639 0.000000 2.838351 2.696271 4.009379 3.069012 5.664190 3.894012 1.447011 2.398933 1.374226 0.000000 5.406907 4.053391 6.428371 5.553731 3.687818 6.273922 1.423976 2.455646 3.718513 2.588336 0.000000 5.711403 2.877292 6.259393 6.598057 2.470439 6.232205 2.490002 1.408368 3.916054 3.730828 2.867572 0.000000 6.672323 4.147525 7.365115 7.309017 1.400947 7.283248 2.827583 2.411943 4.831990 4.263580 2.448063 1.413943 0.000000 6.551297 4.617357 7.442836 6.870154 2.392947 7.306815 2.445656 2.808377 4.761355 3.828516 1.399889 2.477316 1.424759 0.000000 3.040851 3.741847 4.349088 2.661334 6.428524 4.190569 2.260244 3.439231 2.169866 1.092411 2.975219 4.707397 5.047237 4.350928 0.000000 5.683157 4.887737 6.818832 5.509572 4.559814 6.627690 2.185645 3.452161 4.195441 2.879242 1.094818 3.962388 3.442638 2.167656 2.849376 0.000000 6.191230 3.089802 6.540931 7.266661 2.747471 6.562835 3.486620 2.190381 4.506067 4.588959 3.963697 1.096141 2.191110 3.473066 5.624025 5.058508 0.000000 7.542349 5.710610 8.470378 7.732930 2.567808 8.312841 3.448694 3.900851 5.786460 4.755796 2.181648 3.448574 2.167722 1.093272 5.127691 2.523267 4.351373 0.000000 2.394824 4.290605 3.583198 2.863709 8.852702 1.033373 5.156321 5.358516 3.286120 4.040809 6.336333 6.625207 7.546342 7.427747 4.144280 6.564113 7.053832 8.371201 0.000000 2.364401 4.291704 2.686792 3.383805 9.428752 1.033793 5.892779 5.795664 3.668643 4.807366 7.231601 7.028167 8.153153 8.246515 5.089494 7.600737 7.261433 9.271112 1.728768 0.000000 8.255298 5.343458 8.746219 9.089006 0.989505 8.706407 4.723680 3.934798 6.452108 6.114875 4.430546 2.544274 1.990939 3.246490 6.977965 5.383548 2.399273 3.544651 9.057364 9.493657 0.000000 1.5267227 0.2684461 0.2419984 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= 164 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 28279 LenC2= 4974 LenP2D= 16095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.45D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1383.83926871959 -1383.60251291456 0.236755805021 -1384.20169474479 -0.599181830224 -1384.34095197506 -0.139257230269 -1384.43545887666 -0.094506901604 -1384.44539051427 -0.009931637607 -1384.44961351497 -0.004223000705 -1384.44989824663 -0.000284731659 -1384.44998279375 -0.000084547119 -1384.44998425550 -0.000001461749 -1384.44997348711 0.000010768394 -1384.44997347944 0.000000007669 -1384.44997356964 -0.000000090204 -1384.44997372425 -0.000000154604 -1384.44997373710 -0.000000012849 -1384.44997373828 -0.000000001183 -1384.44997373837 -0.000000000094 -1384.44997373838 -0.000000000004 -1384.44997373841 -0.000000000036 -1384.44997374 19 1.381672565397e+03 -5.490516205925e+03 1.612268420091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99026480e+00 -9.60157820e-02 -1.67417659e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.053966249 0.019660594 -0.083121380 -0.000394612 -0.077419855 0.001573390 -0.032702907 -0.147511613 0.061307750 -0.061983410 0.140959551 0.060607053 0.027739018 0.006342627 -0.000738199 -0.003233671 -0.000858512 -0.042399110 -0.001797939 0.021831784 0.000170363 0.033703291 -0.009439479 -0.002304194 0.028945556 0.027598367 -0.006959121 -0.012187930 0.016064897 -0.000828953 0.001920617 0.004607726 0.000129816 -0.016262263 -0.005142115 0.000485092 -0.016568756 -0.015723957 0.000620807 -0.002364399 0.031190622 -0.000280904 -0.001952169 0.006197070 0.001161863 -0.000665489 0.005092597 0.000130209 0.000988714 -0.007334241 0.000126645 0.005142142 0.000606576 -0.000087536 -0.003813105 0.001509497 0.005135015 -0.003716528 -0.002367026 0.005076273 0.005237591 -0.015865109 0.000195121 0.147511613 0.035388435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1384.52430107901 -1384.52438113401 -0.000080055007 -1384.52437321510 0.000007918911 -1384.52438235759 -0.000009142485 -1384.52446347635 -0.000081118759 -1384.52446268935 0.000000786998 -1384.52446353843 -0.000000849082 -1384.52446362676 -0.000000088331 -1384.52446379227 -0.000000165506 -1384.52446380336 -0.000000011096 -1384.52446380347 -0.000000000110 -1384.52446380356 -0.000000000089 -1384.52446380357 -0.000000000006 -1384.52446380 13 1.379781981160e+03 -5.403165657541e+03 1.570293555399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.324167 -88.144465 -18.817381 -18.774887 -18.773500 -14.039426 -9.998145 -9.979603 -9.970374 -9.946918 -9.944834 -9.940405 -9.937324 -9.928475 -7.914341 -7.745300 -5.933697 -5.932733 -5.931972 -5.767936 -5.763026 -5.755503 -0.996103 -0.990790 -0.891413 -0.844199 -0.827953 -0.783447 -0.730046 -0.705196 -0.681745 -0.649700 -0.589277 -0.560353 -0.535526 -0.515525 -0.486328 -0.483403 -0.463898 -0.456992 -0.431571 -0.419471 -0.406824 -0.397562 -0.391923 -0.371068 -0.358371 -0.354940 -0.342011 -0.319701 -0.296716 -0.283094 -0.277493 -0.262225 -0.250963 -0.249151 -0.241786 -0.230154 -0.212840 -0.096785 -0.091434 -0.063015 -0.041866 -0.033488 -0.023564 -0.006176 0.005260 0.011479 0.051994 0.058694 0.083502 0.095279 0.110860 0.114613 0.121918 0.142259 0.155121 0.181568 0.192539 0.206484 0.244232 0.246184 0.270722 0.279070 0.292961 0.309285 0.319223 0.325962 0.336968 0.338394 0.340347 0.357215 0.361601 0.375626 0.378980 0.392066 0.395837 0.398569 0.403259 0.413188 0.423259 0.428417 0.449343 0.460366 0.483454 0.490112 0.521223 0.530140 0.540323 0.543497 0.579703 0.585358 0.594345 0.600494 0.623270 0.654792 0.672273 0.674966 0.683754 0.697888 0.711672 0.722940 0.754718 0.770272 0.788770 0.805063 0.817828 0.856383 0.882140 0.898066 0.905466 0.920945 0.943947 0.952675 0.983286 1.009570 1.014029 1.046440 1.054058 1.098695 1.127664 1.173343 1.279728 1.305866 1.375457 1.402476 1.525283 1.696787 5.018767 5.035679 5.064868 5.075491 5.107913 5.216536 7.345854 7.516392 22.242624 22.445239 22.499584 22.554251 22.600424 22.682666 22.707135 22.756560 31.367457 41.414905 41.434217 41.494137 191.589897 191.795348 121.098486 121.095851 29.116767 29.118751 29.119032 22.047571 15.957695 15.952655 15.953486 15.954004 15.953600 15.954033 15.955074 15.954738 18.408667 18.393170 17.471627 17.476935 17.477580 17.454313 17.460528 17.472882 2.583498 2.556511 2.844564 1.667341 2.076830 1.681778 1.790870 2.004813 1.999591 2.219004 1.811051 1.749656 1.604655 1.828036 1.480844 1.353265 2.019321 1.769766 1.815613 1.390249 2.025826 1.928393 1.190881 1.665427 1.454011 1.672647 2.134072 1.907381 1.495938 1.839368 1.409851 2.166587 2.221673 2.250701 2.075788 1.653396 1.704351 2.248183 3.075441 1.496767 2.432186 2.221018 2.417306 2.675568 2.491596 1.463831 1.287604 2.360584 1.787280 1.709241 1.237994 1.325977 1.537390 1.707600 1.903517 1.575735 1.254024 1.290056 1.281192 1.298378 1.247249 1.435358 1.858412 1.429453 1.951023 1.594012 1.836463 1.876851 1.776271 2.115972 1.581555 2.099561 2.119327 1.849826 2.216829 2.059141 2.315410 1.736794 1.934561 1.976698 2.308292 2.240476 2.194573 1.655290 2.574985 2.465423 2.520655 2.858824 2.546234 2.237383 2.864319 2.824368 2.448002 2.757036 2.524081 2.633352 2.183670 2.551023 2.329663 2.547185 2.606165 2.487391 2.512919 2.658734 2.837552 2.727088 2.962433 2.857086 2.817919 2.708142 3.133329 3.033724 3.132240 3.037002 2.986231 2.884910 2.865165 3.575515 2.950377 2.666966 2.798969 2.928777 4.894627 2.944706 4.744977 5.061512 13.829308 13.872201 13.852374 13.852941 13.879135 13.869006 29.752593 29.858655 57.408165 57.401258 57.410323 57.405196 57.401924 57.399976 57.395475 57.381971 80.078181 105.857048 105.853655 105.845803 495.358021 495.440771 1.379781981160D+03 PT2828.400S 2017-07-20T12:13:07.000+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 S S O O O N C C C C C C C C H H H H H H H 1.177068 0.418178 -0.540546 -0.544424 -0.401622 -0.730246 0.648677 -0.389879 -0.566454 -0.256955 -0.382323 -0.481867 0.345913 -0.370487 0.292999 0.254432 0.240484 0.263611 0.331389 0.331431 0.360621 0.00000 -14.03943 -9.99815 -9.97960 -9.97037 -9.94692 -9.94483 -9.94041 -9.93732 -9.92848 -7.91434 -7.74530 -5.93370 -5.93273 -5.93197 -5.76794 -5.76303 -5.75550 -0.99610 -0.99079 -0.89141 -0.84420 -0.82795 -0.78345 -0.73005 -0.70520 -0.68174 -0.64970 -0.58928 -0.56035 -0.53553 -0.51553 -0.48633 -0.48340 -0.46390 -0.45699 -0.43157 -0.41947 -0.40682 -0.39756 -0.39192 -0.37107 -0.35837 -0.35494 -0.34201 -0.31970 -0.29672 -0.28309 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-0.24223 0.10892 0.01985 -0.20976 0.00043 0.37928 0.00440 0.00488 0.00083 -0.00173 0.00515 -0.00828 -0.05819 -0.05713 -0.00236 -0.02897 0.04561 -0.04014 -0.01639 -0.05584 -0.01013 0.00108 -0.00022 0.00002 0.00011 -0.00375 -0.01185 -0.01200 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22738 0.97775 1.00503 1.14181 0.59306 1.79749 1.79718 1.79597 0.20929 0.20750 0.20981 0.70389 0.71785 0.68098 0.49540 0.27891 0.45710 0.74109 1.22726 0.97910 1.00548 1.10224 0.85777 1.78951 1.79624 1.80855 0.21173 0.21055 0.20895 0.59126 0.68049 0.83275 0.29436 0.46451 0.84784 1.13289 0.85888 0.98103 1.01994 1.18586 0.99130 1.07925 0.47737 0.38322 0.41259 1.13287 0.85888 0.98131 1.00980 1.22273 0.82618 1.20951 0.50010 0.29218 0.49758 1.13231 0.85943 0.94969 0.89847 1.08055 1.06393 1.30952 0.34323 0.26156 0.52417 1.15965 0.83077 0.85874 0.85977 1.09458 1.02720 0.85595 0.44324 0.33765 0.23169 1.17431 0.81396 0.75447 0.39151 0.91302 0.89045 0.82268 -0.14311 -0.46148 0.20326 1.17441 0.81380 0.73985 0.72410 0.87501 0.89130 0.81252 0.03533 0.00688 0.27310 1.17444 0.81390 0.74499 0.71649 0.80384 0.87198 0.90111 0.00764 0.09007 0.30782 1.17437 0.81401 0.75449 0.51900 0.90289 0.94919 0.76413 0.00108 0.14378 0.20697 1.17439 0.81406 0.75361 0.54932 0.91254 0.94371 0.75425 0.06508 0.16982 0.23610 1.17425 0.81414 0.73833 0.55572 0.89293 0.92988 0.83260 0.06889 0.17991 0.25684 1.17449 0.81405 0.77855 0.31330 0.77841 0.93761 0.80187 -0.00818 -0.08819 0.19420 1.17434 0.81414 0.75072 0.53982 0.94419 0.89692 0.78802 0.11675 0.08260 0.24391 0.50291 0.18839 0.51366 0.23352 0.51082 0.24413 0.50972 0.22951 0.48728 0.18847 0.48497 0.17398 0.48289 0.15564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O N C C C C C C C C H H H H H H H 0.962568 0.350326 -0.522334 -0.531144 -0.422867 -0.699239 0.640934 -0.346306 -0.432275 -0.229910 -0.372867 -0.443495 0.303893 -0.351409 0.308706 0.252826 0.245049 0.260775 0.324248 0.341049 0.361472 0.00000 1.49954306e+00 -3.48016038e-01 -1.26314341e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8115 -0.8846 -3.2106 5.0614 -98.5873 -89.3888 -98.5933 -5.2530 14.8649 1.2462 -3.0642 6.1344 -3.0702 -5.2530 14.8649 1.2462 92.1550 15.8793 11.8185 89.3742 -43.7146 -68.2438 12.0674 14.5591 3.6496 2.9360 -4540.4702 -708.3381 -258.1678 -46.3631 249.0178 -3.1288 -21.3500 -16.8840 -47.2967 -807.3840 -766.0689 -184.6499 28.4514 -6.6196 -18.9550 0 -1384.5244638 7.514E-9 1.964E-5 -2.2781658,4.5607526,-2.2825869,-3.9054859,11.0516821,0.9264855 C01 [X(C8H7N1O3S2)] 1.4995431 -0.348016 -1.2631434 @ -0.000008005 -0.000032134 0.000061907 -0.000028169 0.000051295 0.000001960 0.000025596 0.000034717 -0.000011152 -0.000009587 0.000016467 -0.000002856 -0.000007049 -0.000001099 0.000003000 -0.000014267 0.000008389 -0.000022577 -0.000001635 0.000004061 0.000014783 0.000012374 0.000005977 -0.000005718 0.000015043 -0.000083508 -0.000010844 -0.000005119 0.000009214 -0.000018180 0.000000625 -0.000007570 0.000013946 -0.000003614 0.000000512 0.000000602 0.000011119 -0.000001815 -0.000004676 -0.000000913 -0.000002007 -0.000002594 0.000001025 -0.000001572 0.000000538 0.000000973 -0.000001553 -0.000001870 0.000000271 0.000002658 0.000000113 -0.000001873 -0.000001033 -0.000000160 -0.000012880 -0.000032142 0.000015035 0.000029632 0.000027800 -0.000031420 -0.000003546 0.000003343 0.000000162 222.2204999999999 AuxInfo=1/0/N:11,14,10,12,7,13,8,9,6,5,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21SSO1O1ONC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;s1;;s2s7;s1s2;s7s9;s7;s8;s5s12;s11s13;s10;s11;s12;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000146921 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2204999999999 0 1 AuxInfo=1/0/N:11,14,10,12,7,13,8,9,6,5,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21SSO1O1ONC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;s1;;s2s7;s1s2;s7s9;s7;s8;s5s12;s11s13;s10;s11;s12;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30288.inp" -scrdir="/scratch/" chk=000146921-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 000146921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000033 0.016352 0.004951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.820665e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.5656800292 170 388 170 59 59 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 21 21 21 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 0 222.2204999999999 AuxInfo=1/0/N:11,14,10,12,7,13,8,9,6,5,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21SSO1O1ONC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;s1;;s2s7;s1s2;s7s9;s7;s8;s5s12;s11s13;s10;s11;s12;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180636 0.000000 1.624131 3.542018 0.000000 1.630507 4.481389 2.848936 0.000000 8.035090 5.345676 8.656270 8.708852 0.000000 1.838806 3.639656 2.730681 2.863623 8.580006 0.000000 4.106596 2.703596 5.079940 4.513901 4.225784 4.969382 0.000000 4.333579 1.818507 5.000340 5.191450 3.721643 4.968958 1.433447 0.000000 1.841151 1.806069 2.850350 2.772265 6.198732 2.848236 2.339484 2.517639 0.000000 2.838351 2.696271 4.009379 3.069012 5.664190 3.894012 1.447010 2.398932 1.374226 0.000000 5.406907 4.053391 6.428371 5.553731 3.687819 6.273922 1.423976 2.455647 3.718513 2.588336 0.000000 5.711403 2.877292 6.259393 6.598057 2.470440 6.232204 2.490002 1.408367 3.916054 3.730827 2.867572 0.000000 6.672323 4.147525 7.365114 7.309017 1.400947 7.283248 2.827583 2.411942 4.831989 4.263579 2.448064 1.413943 0.000000 6.551296 4.617358 7.442835 6.870153 2.392948 7.306814 2.445656 2.808376 4.761355 3.828515 1.399889 2.477316 1.424760 0.000000 3.040851 3.741847 4.349088 2.661333 6.428524 4.190568 2.260244 3.439231 2.169866 1.092411 2.975219 4.707397 5.047237 4.350928 0.000000 5.683156 4.887737 6.818831 5.509571 4.559814 6.627689 2.185644 3.452161 4.195441 2.879242 1.094818 3.962388 3.442639 2.167657 2.849376 0.000000 6.191230 3.089802 6.540930 7.266661 2.747472 6.562834 3.486621 2.190381 4.506067 4.588959 3.963697 1.096141 2.191109 3.473066 5.624025 5.058508 0.000000 7.542349 5.710611 8.470378 7.732929 2.567808 8.312840 3.448694 3.900851 5.786460 4.755795 2.181648 3.448575 2.167723 1.093273 5.127691 2.523267 4.351373 0.000000 2.394824 4.290605 3.583197 2.863709 8.852702 1.033372 5.156321 5.358517 3.286120 4.040809 6.336333 6.625207 7.546341 7.427746 4.144279 6.564112 7.053831 8.371201 0.000000 2.364402 4.291703 2.686792 3.383804 9.428752 1.033793 5.892779 5.795665 3.668643 4.807367 7.231601 7.028167 8.153153 8.246515 5.089493 7.600737 7.261433 9.271112 1.728768 0.000000 8.255297 5.343458 8.746219 9.089005 0.989505 8.706406 4.723680 3.934797 6.452107 6.114875 4.430546 2.544274 1.990939 3.246490 6.977964 5.383549 2.399273 3.544651 9.057363 9.493656 0.000000 C8H7NO3S2 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 0 222.2204999999999 AuxInfo=1/0/N:11,14,10,12,7,13,8,9,6,5,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21SSO1O1ONC3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;s1;;s2s7;s1s2;s7s9;s7;s8;s5s12;s11s13;s10;s11;s12;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5267227 0.2684461 0.2419984 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= 5671 NPrTT= 28279 LenC2= 4974 LenP2D= 16095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.45D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1383.87757201721 -1383.07691518531 0.800656831905 -1383.65891715615 -0.582001970838 -1382.75185710101 0.907060055133 -1384.35278706729 -1.600929966274 -1384.25039087318 0.102396194103 -1384.40048168034 -0.150090807157 -1384.52278795032 -0.122306269981 -1384.52174610807 0.001041842255 -1384.52432587097 -0.002579762901 -1384.52436470909 -0.000038838120 -1384.52438038845 -0.000015679364 -1384.52438175363 -0.000001365177 -1384.52445017634 -0.000068422713 -1384.52445019358 -0.000000017237 -1384.52445008958 0.000000104001 -1384.52445032326 -0.000000233685 -1384.52445039440 -0.000000071142 -1384.52445039638 -0.000000001974 -1384.52445039651 -0.000000000136 -1384.52445039657 -0.000000000054 -1384.52445039656 0.000000000003 -1384.52445040 22 1.379781939321e+03 -5.403165570631e+03 1.570293500884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146902. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.92D-15 1.52D-09 XBig12= 6.74D+02 1.75D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.92D-15 1.52D-09 XBig12= 2.44D+02 3.06D+00. 63 vectors produced by pass 2 Test12= 9.92D-15 1.52D-09 XBig12= 1.34D+00 1.43D-01. 63 vectors produced by pass 3 Test12= 9.92D-15 1.52D-09 XBig12= 2.17D-03 5.19D-03. 59 vectors produced by pass 4 Test12= 9.92D-15 1.52D-09 XBig12= 6.15D-07 7.74D-05. 14 vectors produced by pass 5 Test12= 9.92D-15 1.52D-09 XBig12= 6.66D-11 9.74D-07. 3 vectors produced by pass 6 Test12= 9.92D-15 1.52D-09 XBig12= 7.61D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 328 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.931 -6.133 143.379 0.644 1.143 76.020 466.382 -23.498 381.292 -14.350 12.502 149.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862S 2017-07-20T12:17:00.000+02:00 -88.32417 -88.14447 -18.81738 -18.77488 -18.77350 -14.03943 -9.99814 -9.97960 -9.97038 -9.94692 -9.94484 -9.94041 -9.93733 -9.92847 -7.91434 -7.74530 -5.93370 -5.93273 -5.93197 -5.76794 -5.76303 -5.75551 -0.99610 -0.99079 -0.89141 -0.84420 -0.82795 -0.78345 -0.73005 -0.70520 -0.68175 -0.64970 -0.58928 -0.56035 -0.53553 -0.51553 -0.48633 -0.48340 -0.46390 -0.45699 -0.43157 -0.41947 -0.40682 -0.39756 -0.39192 -0.37107 -0.35837 -0.35494 -0.34201 -0.31970 -0.29672 -0.28309 -0.27749 -0.26222 -0.25096 -0.24915 -0.24178 -0.23015 -0.21284 -0.09679 -0.09143 -0.06302 -0.04187 -0.03349 -0.02356 -0.00617 0.00526 0.01148 0.05200 0.05869 0.08349 0.09528 0.11086 0.11462 0.12191 0.14225 0.15512 0.18157 0.19253 0.20647 0.24423 0.24617 0.27070 0.27907 0.29298 0.30928 0.31921 0.32597 0.33696 0.33842 0.34033 0.35722 0.36157 0.37563 0.37898 0.39206 0.39583 0.39858 0.40328 0.41318 0.42326 0.42842 0.44935 0.46037 0.48346 0.49012 0.52122 0.53013 0.54032 0.54350 0.57969 0.58539 0.59435 0.60048 0.62327 0.65480 0.67229 0.67496 0.68379 0.69788 0.71167 0.72295 0.75474 0.77028 0.78875 0.80507 0.81782 0.85639 0.88214 0.89806 0.90544 0.92095 0.94391 0.95267 0.98328 1.00960 1.01403 1.04646 1.05406 1.09870 1.12765 1.17336 1.27967 1.30584 1.37546 1.40248 1.52529 1.69678 5.01877 5.03568 5.06485 5.07548 5.10790 5.21653 7.34584 7.51638 22.24262 22.44524 22.49958 22.55425 22.60042 22.68266 22.70714 22.75656 31.36746 41.41491 41.43422 41.49414 191.58989 191.79534 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 S S O O O N C C C C C C C C H H H H H H H 0.962608 0.350275 -0.522358 -0.531152 -0.422886 -0.699276 0.640862 -0.346268 -0.432293 -0.229814 -0.372857 -0.443565 0.303965 -0.351450 0.308703 0.252841 0.245079 0.260803 0.324262 0.341048 0.361474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O O O N C C C C C C C C 0.962608 0.350275 -0.522358 -0.531152 -0.061413 -0.033966 0.640862 -0.346268 -0.432293 0.078888 -0.120016 -0.198487 0.303965 -0.090647 0.00000 -1.47739994e+00 -4.64796342e-01 1.25183146e+00 2.39931040e+02 -6.13317487e+00 1.43378685e+02 6.43810813e-01 1.14347313e+00 7.60199736e+01 -9.1747 -5.4433 -0.0024 -0.0024 -0.0020 4.8111 27.3238 56.9020 95.8115 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 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 27.2752 56.8981 95.8064 116.7948 172.9858 189.2406 204.1948 223.9267 250.5453 267.2108 311.3363 335.2222 371.2279 382.6457 402.3840 413.1802 427.7762 459.3398 484.8867 510.8787 519.0195 590.8341 642.9359 680.8044 727.3814 785.0072 801.4050 803.2197 819.6247 828.4884 860.7357 894.7588 911.4674 923.4364 964.6780 1028.3340 1069.8391 1120.4189 1143.3420 1168.4859 1223.3385 1288.0234 1306.2462 1401.4963 1422.1077 1467.7927 1517.1524 1533.2206 1582.3226 1614.8556 3135.3655 3150.5491 3181.9879 3188.0009 3365.9837 3534.9884 3581.6913 7.0739 7.6726 8.8123 2.8241 2.4125 5.4342 9.9757 8.0656 2.6438 4.4518 6.2646 8.3896 1.1562 5.9036 8.3295 7.8265 2.8170 4.8203 5.3407 6.0293 5.5587 3.3843 7.2593 7.8436 3.5308 1.9369 8.2573 3.8252 1.3429 1.5772 7.7310 1.4242 4.5636 4.7372 1.3646 2.7139 1.4634 1.4878 1.2906 1.3413 1.6979 2.4654 2.4201 3.9527 4.9180 3.8920 5.3340 1.1228 6.5260 6.9136 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