Gaussian 09 GINC-KIMIK2020 CBGUSER 000110543 EM64L-G09RevD.01 9-Aug-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 172.09389999999996 0 1 AuxInfo=1/0/N:11,10,7,12,13,6,8,9,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3CC3C3CCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s3s5;s1s4s7;s6;s7;s8;s2s12;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23792.inp" -scrdir="/scratch/" chk=000110543.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 000110543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 6 7 7 7 7 8 10 10 10 11 11 11 12 12 13 5 9 6 13 8 9 6 8 10 9 11 14 15 12 16 17 18 19 20 21 13 22 23 1.3761 1.376 1.3912 1.3706 1.2259 1.224 1.3491 1.4884 1.4969 1.5129 1.5189 1.0951 1.0952 1.4751 1.095 1.0938 1.0948 1.0951 1.0951 1.0943 1.3328 1.0821 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 6 2 2 5 9 9 9 11 11 14 3 3 5 1 1 4 6 6 6 16 16 17 7 7 7 19 19 20 8 8 13 2 2 12 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 13 6 8 8 5 10 10 11 14 15 14 15 15 5 12 12 4 7 7 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 12 23 23 114.3252 118.8629 122.8311 118.5151 118.6537 122.5371 113.2821 124.1808 112.1633 108.4087 108.4228 109.3767 109.2612 109.1592 121.7972 121.1188 117.084 126.7786 108.4476 124.7721 110.0043 112.972 110.0256 107.527 108.2791 107.886 111.038 111.0371 110.3892 107.8007 108.2314 108.2327 117.8381 119.5581 122.6038 125.0239 111.1951 123.781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 13 13 6 6 1 1 8 8 1 1 6 6 2 2 2 5 5 5 11 11 14 14 15 15 9 9 9 14 14 14 15 15 15 3 3 5 5 8 8 22 22 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 5 5 9 9 6 6 13 13 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 8 4 7 5 10 12 23 2 10 2 10 3 12 3 12 16 17 18 16 17 18 1 4 1 4 1 4 19 20 21 19 20 21 19 20 21 13 22 13 22 2 23 2 23 90.0039 -90.1043 -0.4732 179.9978 -0.1683 179.9396 0.0201 -179.9409 -179.9113 -0.0311 0.197 -179.9228 0.0681 -179.9848 179.9645 -0.0884 -56.5997 -176.7599 62.6065 123.5103 3.35 -117.2836 178.8111 -0.7297 -60.3156 120.1437 58.0726 -121.4681 60.0569 -59.8676 -179.9058 -60.2561 179.8194 59.7812 -179.6904 60.385 -59.6531 179.902 -0.0382 -0.0454 -179.9857 0.0805 -179.9631 -179.9812 -0.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4534 LenP2D= 15640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.30D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00385 0.00552 0.00768 0.01306 0.01762 0.01907 0.01983 0.02276 0.02406 0.02740 0.03321 0.03803 0.04330 0.04914 0.05384 0.05640 0.05715 0.07371 0.07386 0.09533 0.13308 0.15212 0.15886 0.16002 0.16013 0.16023 0.16058 0.16093 0.16286 0.20904 0.22196 0.22726 0.24173 0.24533 0.24723 0.25065 0.25167 0.26003 0.27660 0.30734 0.31382 0.32483 0.32823 0.34162 0.34233 0.34238 0.34256 0.34274 0.34308 0.34352 0.34454 0.34885 0.35802 0.36139 0.41957 0.46892 0.47073 0.49625 0.53206 0.59099 0.89791 0.93197 RFO step: Lambda=-2.65930223D-08. 1 2 3 0.00168789 0.00000316 0.00000000 0.00000303 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66833 2.73585 2.66046 2.63552 2.40739 2.34076 2.60045 2.80372 2.82784 2.85639 2.90923 2.09425 2.08848 2.77795 2.08797 2.07830 2.08841 2.08422 2.08638 2.08601 2.58349 2.06564 2.06221 2.03449 2.07995 2.08345 2.04541 2.15196 2.09292 1.96501 2.22519 1.97097 1.85062 1.89631 1.93420 1.95727 1.84732 2.13623 2.17032 1.97659 2.12949 1.90537 2.24801 1.93155 1.91821 1.93008 1.90230 1.87850 1.90241 1.93330 1.94243 1.92341 1.87839 1.89451 1.89025 2.11815 2.06758 2.09741 2.14659 1.93410 2.20249 2.13205 -1.08102 -0.40886 2.75777 0.02011 -3.13283 -0.01455 3.12881 3.05682 -0.07157 -0.00870 -3.13709 0.05723 -3.07496 3.12430 -0.00789 -0.99606 -3.09806 1.08394 2.13314 0.03114 -2.07005 2.82889 -0.28547 -1.33299 1.83584 0.64584 -2.46852 0.96627 -1.12277 3.06305 -1.10711 3.08703 0.98966 3.11586 1.02682 -1.07055 -3.11827 0.01431 0.01370 -3.13690 -0.00308 3.13646 -3.13551 0.00403 -0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00013 0.00007 -0.00003 -0.00010 -0.00004 -0.00009 0.00008 0.00002 0.00004 0.00001 -0.00003 0.00000 0.00009 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00023 -0.00003 0.00008 -0.00008 -0.00001 0.00003 -0.00011 0.00008 -0.00003 0.00001 -0.00002 0.00004 -0.00013 0.00014 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00001 0.00007 -0.00001 -0.00011 0.00001 0.00004 0.00007 0.00004 -0.00008 -0.00002 0.00000 -0.00001 -0.00004 -0.00012 0.00016 0.00005 0.00001 -0.00005 0.00021 0.00005 0.00025 0.00041 -0.00012 -0.00017 0.00003 0.00003 0.00004 0.00009 0.00020 0.00026 -0.00006 -0.00002 -0.00022 -0.00017 -0.00202 -0.00193 -0.00201 -0.00207 -0.00198 -0.00206 0.00055 0.00073 0.00059 0.00077 0.00075 0.00093 -0.00044 -0.00049 -0.00045 -0.00047 -0.00052 -0.00048 -0.00058 -0.00063 -0.00059 0.00012 0.00014 0.00008 0.00010 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00007 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00010 0.00006 0.00003 -0.00004 0.00001 0.00002 0.00003 0.00005 -0.00006 0.00003 0.00003 -0.00008 0.00002 0.00000 -0.00002 -0.00002 -0.00005 0.00008 0.00004 -0.00004 -0.00005 -0.00008 0.00000 0.00012 -0.00004 -0.00004 0.00007 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00024 0.00010 -0.00030 -0.00034 0.00003 -0.00023 0.00001 -0.00004 -0.00020 0.00010 -0.00005 0.00025 0.00008 0.00018 -0.00007 0.00003 -0.00221 -0.00211 -0.00221 -0.00249 -0.00239 -0.00249 0.00052 0.00047 0.00061 0.00056 0.00051 0.00046 -0.00008 -0.00005 -0.00008 -0.00019 -0.00015 -0.00018 -0.00012 -0.00008 -0.00011 0.00011 0.00008 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00006 0.00015 0.00020 0.00009 -0.00003 -0.00009 -0.00005 -0.00008 0.00008 -0.00001 0.00003 0.00000 -0.00004 0.00002 0.00006 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00019 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00009 0.00010 0.00000 0.00007 -0.00008 0.00007 -0.00010 0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00011 0.00009 0.00005 0.00003 -0.00006 -0.00019 0.00001 0.00016 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00009 0.00011 0.00004 0.00001 -0.00005 0.00044 0.00015 -0.00005 0.00006 -0.00009 -0.00039 0.00003 -0.00001 -0.00016 0.00019 0.00015 0.00050 0.00002 0.00016 -0.00029 -0.00014 -0.00423 -0.00404 -0.00422 -0.00456 -0.00437 -0.00455 0.00108 0.00120 0.00120 0.00133 0.00126 0.00139 -0.00053 -0.00054 -0.00053 -0.00066 -0.00067 -0.00066 -0.00070 -0.00071 -0.00071 0.00023 0.00022 0.00008 0.00007 -0.00003 0.00001 -0.00003 0.00002 2.66847 2.73605 2.66055 2.63548 2.40730 2.34070 2.60037 2.80380 2.82783 2.85642 2.90924 2.09421 2.08850 2.77801 2.08802 2.07830 2.08837 2.08422 2.08639 2.08602 2.58347 2.06563 2.06222 2.03430 2.07994 2.08344 2.04538 2.15198 2.09291 1.96492 2.22529 1.97097 1.85069 1.89624 1.93427 1.95717 1.84737 2.13625 2.17032 1.97657 2.12950 1.90526 2.24810 1.93159 1.91824 1.93002 1.90211 1.87851 1.90257 1.93333 1.94243 1.92340 1.87839 1.89449 1.89025 2.11814 2.06749 2.09752 2.14663 1.93411 2.20244 2.13249 -1.08087 -0.40891 2.75783 0.02002 -3.13322 -0.01451 3.12881 3.05666 -0.07138 -0.00855 -3.13659 0.05725 -3.07479 3.12401 -0.00803 -1.00029 -3.10210 1.07972 2.12858 0.02677 -2.07460 2.82996 -0.28427 -1.33179 1.83717 0.64710 -2.46713 0.96574 -1.12330 3.06252 -1.10777 3.08636 0.98900 3.11516 1.02611 -1.07125 -3.11805 0.01453 0.01378 -3.13683 -0.00312 3.13647 -3.13554 0.00405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.009225 0.001688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.995251e-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 R23 1 1 2 2 3 4 5 5 6 7 7 7 7 8 10 10 10 11 11 11 12 12 13 5 9 6 13 8 9 6 8 10 9 11 14 15 12 16 17 18 19 20 21 13 22 23 1.412 1.4477 1.4079 1.3947 1.2739 1.2387 1.3761 1.4837 1.4964 1.5115 1.5395 1.1082 1.1052 1.47 1.1049 1.0998 1.1051 1.1029 1.1041 1.1039 1.3671 1.0931 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 1 1 6 2 2 5 9 9 9 11 11 14 3 3 5 1 1 4 6 6 6 16 16 17 7 7 7 19 19 20 8 8 13 2 2 12 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 13 6 8 8 5 10 10 11 14 15 14 15 15 5 12 12 4 7 7 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 12 23 23 116.5677 119.1725 119.373 117.1931 123.2982 119.9152 112.5868 127.4942 112.928 106.033 108.6508 110.8215 112.1433 105.8438 122.3969 124.3505 113.2503 122.0108 109.1695 128.8013 110.6694 109.9053 110.5853 108.994 107.6303 109.0003 110.77 111.2933 110.203 107.6238 108.5471 108.3032 121.3612 118.4638 120.173 122.9907 110.816 126.1932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 5 5 13 13 6 6 1 1 8 8 1 1 6 6 2 2 2 5 5 5 11 11 14 14 15 15 9 9 9 14 14 14 15 15 15 3 3 5 5 8 8 22 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 5 5 9 9 6 6 13 13 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 6 8 4 7 5 10 12 23 2 10 2 10 3 12 3 12 16 17 18 16 17 18 1 4 1 4 1 4 19 20 21 19 20 21 19 20 21 13 22 13 22 2 23 2 122.1575 -61.9379 -23.4259 158.0083 1.1522 -179.4979 -0.8335 179.2679 175.1428 -4.1007 -0.4984 -179.7419 3.2792 -176.182 179.009 -0.4522 -57.0701 -177.5055 62.105 122.2197 1.7843 -118.6051 162.0834 -16.3561 -76.3746 105.1859 37.0039 -141.4356 55.3633 -64.3297 175.4997 -63.433 176.874 56.7034 178.5257 58.8327 -61.3378 -178.664 0.8197 0.785 -179.7313 -0.1767 179.7059 -179.6517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:11,10,7,12,13,6,8,9,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3CC3C3CCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s3s5;s1s4s7;s6;s7;s8;s2s12;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675524 0.000000 2.796282 4.040014 0.000000 2.325607 4.326556 3.634204 0.000000 1.376107 2.402933 2.375064 2.689659 0.000000 2.393038 1.391158 3.562183 3.318609 1.349059 0.000000 2.345129 5.788078 4.410849 2.428834 3.618716 4.467540 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0.01143 -0.00089 0.00033 0.00300 0.00119 0.00049 -0.00002 0.00036 0.00039 0.00173 0.00236 0.00047 -0.00044 0.00190 0.00103 0.00027 0.00005 -0.01625 -0.00628 0.00919 -0.00481 0.00488 0.00216 0.00298 -0.00092 -0.00847 -0.00096 -0.02347 0.00015 -0.03918 0.07095 -0.00974 -0.03623 -0.02374 0.02646 0.04672 -0.12183 -0.01763 0.04914 -0.01726 -0.06057 0.02919 -0.00537 0.05785 0.08452 -0.01854 -0.00612 -0.04018 -0.00039 -0.00466 0.00155 -0.08772 -0.00435 -0.00126 0.02079 0.17306 0.06307 0.03853 -0.06253 -0.41949 -0.74703 -0.69047 -0.53872 0.24238 -0.02798 0.00152 0.07272 0.17789 0.13345 0.17798 0.34014 0.04836 1.01777 -0.75041 -0.09646 -0.64019 -0.12320 0.45939 -0.58396 -0.42661 -0.21557 -0.12199 0.74686 -0.03022 -0.82363 -0.22405 -0.01400 0.72030 -0.97748 -0.76276 -0.09781 0.01096 0.21569 0.40278 1.80384 -0.14787 0.88604 0.91642 1.75279 -1.45091 -0.62728 -0.76007 -0.35037 0.58445 0.44442 -0.21876 2.16449 -0.92024 0.29560 0.00136 0.50848 0.09585 -1.52367 0.06199 -0.09194 0.20681 0.00094 -0.79081 -0.57166 0.10922 0.07329 -0.25468 0.07430 -0.24684 1.24412 -0.56370 -0.24938 1.12088 0.77547 -2.22819 -1.26657 1.67490 0.92581 -0.32095 0.07554 -2.80053 -0.13861 0.42515 -0.76307 -0.39997 -0.81769 -0.13185 -0.02250 -0.11205 0.03575 -0.00683 -0.03977 -0.01167 -0.01078 0.03278 -0.06578 -0.00513 -0.03352 -0.05863 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85932 0.94778 0.89160 0.99733 1.29056 1.18105 0.13283 0.45555 0.34216 1.13228 0.85938 0.95179 0.87578 1.06764 1.17110 1.22276 0.20750 0.29854 0.41518 1.13245 0.85922 0.97283 0.84372 1.25437 1.12889 1.01667 0.39387 0.24669 0.35542 1.13251 0.85914 0.97816 0.84492 1.31360 1.00607 1.07051 0.41414 0.36642 0.20563 1.17422 0.81393 0.75592 0.33020 0.78506 0.95516 0.86255 0.03865 0.00399 0.19625 1.17442 0.81390 0.77167 0.31032 0.75454 0.97441 0.80488 -0.01486 -0.02308 0.17560 1.17419 0.81420 0.72794 0.62244 0.85093 0.94325 0.91457 0.08397 0.21418 0.14902 1.17447 0.81393 0.78834 0.28699 0.89771 0.88392 0.75606 0.01305 0.09591 0.15194 1.17461 0.81396 0.80965 0.23664 0.88850 0.71870 0.84858 0.06260 0.15193 0.06303 1.17412 0.81431 0.72552 0.71602 0.94326 0.87350 0.94701 0.20820 0.15165 0.21262 1.17420 0.81439 0.72596 0.67159 0.88889 0.93848 0.90178 0.16321 0.23476 0.14832 1.17432 0.81404 0.75401 0.51346 0.90226 0.94722 0.80350 0.07817 0.07291 0.21870 1.17441 0.81404 0.77600 0.43201 0.92236 0.83313 0.81843 0.11841 0.05881 0.20113 0.50994 0.23156 0.51221 0.25326 0.50791 0.23937 0.50887 0.23713 0.50759 0.23336 0.51209 0.25152 0.51305 0.26290 0.51469 0.26614 0.50857 0.22075 0.51750 0.22592 1.1514 -3.7549 -0.8023 4.0085 -58.8932 -78.0836 -80.2244 2.1665 5.7017 3.2556 13.5072 -5.6832 -7.8240 2.1665 5.7017 3.2556 35.4829 -23.3978 -4.8167 5.0859 18.5199 1.2711 13.8595 1.0878 3.0455 3.8127 -2139.3359 -796.0597 -249.3940 29.9606 71.7929 -1.8220 13.6244 3.2198 -8.7376 -510.2802 -443.4260 -160.8564 7.5608 0.0657 -4.7609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,10,7,12,13,6,8,9,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3CC3C3CCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s3s5;s1s4s7;s6;s7;s8;s2s12;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697683 0.000000 2.818054 4.166398 0.000000 2.351905 4.726516 3.153855 0.000000 1.412017 2.409994 2.418581 2.783680 0.000000 2.406982 1.407854 3.672905 3.709521 1.376097 0.000000 2.412021 6.045865 3.836441 2.483046 3.689301 4.767834 0.000000 2.471802 2.892833 1.273938 3.173754 1.483665 2.517268 4.224057 0.000000 1.447747 4.710682 2.970706 1.238676 2.432769 3.499312 1.511537 3.050357 0.000000 2.981098 2.416543 4.993740 4.336348 2.576775 1.496427 5.121304 3.938429 4.035998 0.000000 3.776369 7.237187 4.944920 2.941607 4.961263 5.979383 1.539500 5.424931 2.543205 6.236485 0.000000 3.758558 2.427027 2.428432 4.343677 2.466609 2.826563 5.675417 1.470028 4.420906 4.312822 6.835195 0.000000 4.184207 1.394655 3.651849 4.949285 2.774169 2.416871 6.383720 2.474236 5.041712 3.720917 7.563708 1.367123 0.000000 2.752474 6.293122 3.436264 3.054968 3.884299 5.116122 1.108231 4.092977 2.106711 5.684042 2.193432 5.559033 6.437630 0.000000 2.481268 6.138393 4.477239 3.253430 3.888418 4.780195 1.105177 4.683629 2.138836 4.871479 2.207735 6.102616 6.657489 1.765890 0.000000 3.738522 2.681139 5.647519 5.368150 3.299203 2.151126 5.918922 4.558610 4.951571 1.104908 7.123214 4.766737 4.014150 6.398508 5.541635 0.000000 2.547153 3.355683 5.042162 3.996742 2.709291 2.137634 4.375277 4.188538 3.508430 1.099789 5.449444 4.885189 4.542593 5.037864 3.984991 1.794813 0.000000 3.744177 2.717684 5.634150 4.577386 3.279719 2.150243 5.718176 4.547585 4.540505 1.105137 6.647180 4.770421 4.036536 6.390257 5.548282 1.783764 1.795070 0.000000 4.169826 7.378502 4.752187 2.783763 5.145730 6.238631 2.188777 5.358418 2.777997 6.683131 1.102923 6.705597 7.538628 2.566020 3.119491 7.634874 6.025563 7.023972 0.000000 4.041878 7.313348 5.601111 3.072741 5.206975 6.027851 2.196247 5.880333 2.855311 6.063212 1.104067 7.226758 7.794930 3.115839 2.563511 6.982567 5.225112 6.330316 1.781224 0.000000 4.578022 8.169146 5.680793 4.015917 5.839701 6.884659 2.182284 6.267972 3.490646 7.098342 1.103870 7.712663 8.487937 2.515072 2.562559 7.913539 6.245132 7.575222 1.791506 1.789686 0.000000 4.662396 3.410679 2.711380 5.025203 3.469984 3.919494 6.353321 2.210770 5.176379 5.403782 7.449188 1.093089 2.136835 6.102234 6.877027 5.828210 5.970134 5.832380 7.199531 7.930039 8.290576 0.000000 5.264948 2.053692 4.608928 5.953994 3.856050 3.339722 7.472039 3.503096 6.115269 4.467693 8.631528 2.195879 1.091276 7.518091 7.741996 4.611829 5.397927 4.644548 8.573850 8.840649 9.567553 2.561743 0.000000 1.4936162 0.5138918 0.4187582 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4509 LenP2D= 15470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.44D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.685332963748 -647.946261801822 0.739071161925 -648.638707834358 -0.692446032535 -648.913354593291 -0.274646758933 -648.967683678618 -0.054329085328 -649.011636953358 -0.043953274740 -649.015410829555 -0.003773876197 -649.015951963497 -0.000541133942 -649.016080341524 -0.000128378027 -649.016091385428 -0.000011043904 -649.016094269185 -0.000002883757 -649.016199788493 -0.000105519308 -649.016199963301 -0.000000174808 -649.016199935095 0.000000028206 -649.016200013563 -0.000000078468 -649.016200032705 -0.000000019142 -649.016200033405 -0.000000000700 -649.016200033456 -0.000000000051 -649.016200033464 -0.000000000008 -649.016200033462 0.000000000002 -649.016200033 20 6.469129561659e+02 -3.116496593679e+03 1.021534476912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52984283e-01 -1.47727799e+00 -3.15637638e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006461850 -0.005031332 -0.017242729 -0.004070652 -0.012794036 -0.002869576 -0.034487591 0.059040985 -0.011767577 0.016593235 -0.001766574 0.027683554 0.043620317 0.023055623 0.007718712 -0.012208897 -0.028074931 -0.004299489 -0.001656743 0.000731775 0.004674017 0.017328529 -0.028474394 0.006242817 -0.047993279 0.004609754 -0.011918728 0.004909504 -0.001814001 0.001864391 -0.004172386 0.000163533 0.004970391 -0.023322575 0.004734703 -0.009144319 0.029705176 -0.010685569 0.010881376 0.002138436 0.002657808 -0.008163156 0.001609342 -0.002561206 -0.008867401 0.004544280 -0.004701387 -0.002710100 -0.003287118 0.004650261 -0.001499824 0.000663685 -0.004542256 0.005443110 -0.000011852 0.003532892 0.003944550 -0.000305610 -0.003876048 0.004280738 -0.005883912 0.000132322 -0.003023653 0.002085814 0.005335674 0.000749220 0.007740448 -0.004323598 0.003053674 0.059040985 0.015165246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.034272339193 -649.034312433056 -0.000040093863 -649.034407942996 -0.000095509940 -649.034407140797 0.000000802200 -649.034408242368 -0.000001101572 -649.034408225043 0.000000017326 -649.034408277774 -0.000000052731 -649.034408282399 -0.000000004625 -649.034408282515 -0.000000000116 -649.034408282538 -0.000000000023 -649.034408282544 -0.000000000006 -649.034408283 11 6.460798537606e+02 -3.091722797972e+03 1.009873201352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -18.858945 -18.817437 -18.771466 -18.743143 -10.037149 -10.006126 -9.998906 -9.991913 -9.984395 -9.933115 -9.919987 -9.917594 -9.890405 -1.042747 -1.018720 -0.952536 -0.932946 -0.763583 -0.749288 -0.716395 -0.669858 -0.632299 -0.591497 -0.570722 -0.530451 -0.503332 -0.471635 -0.452179 -0.438296 -0.425426 -0.417611 -0.409322 -0.390839 -0.379930 -0.376696 -0.367440 -0.362087 -0.358506 -0.342186 -0.335925 -0.327518 -0.322471 -0.306657 -0.284288 -0.257939 -0.241049 -0.220412 -0.203888 -0.089396 -0.066216 -0.048992 0.028463 0.055812 0.061895 0.091830 0.098350 0.102563 0.116580 0.126404 0.128612 0.141752 0.154230 0.158571 0.165865 0.168836 0.175791 0.186279 0.191740 0.206435 0.208925 0.217780 0.226612 0.243659 0.250365 0.255927 0.262108 0.271751 0.278000 0.292569 0.297385 0.315712 0.326237 0.332391 0.345267 0.347773 0.360584 0.378991 0.384400 0.389698 0.408851 0.420640 0.433927 0.444403 0.453741 0.467474 0.489072 0.505555 0.526010 0.535871 0.553488 0.611052 0.613940 0.641689 0.678884 0.692518 0.708506 0.755141 0.778542 0.820867 0.824915 0.849242 0.870532 0.881549 0.891797 0.903333 0.915296 0.936834 0.953527 0.967121 0.998955 1.044482 1.056664 1.071000 1.087239 1.093583 1.097671 1.110139 1.123746 1.171684 1.222276 1.241288 1.322639 1.360408 1.647036 1.686498 1.703046 1.754569 22.286084 22.380357 22.456364 22.530643 22.565952 22.600574 22.632435 22.650909 22.675009 41.460935 41.530538 41.539938 41.571570 29.115241 29.115209 29.116449 29.117490 15.957876 15.956167 15.956342 15.955993 15.954398 15.953364 15.955189 15.956374 15.957611 2.558378 2.498714 2.755307 2.690608 1.772718 1.797551 1.502218 1.552208 1.737934 1.646988 1.775124 1.822966 1.495278 1.468181 1.445044 1.504108 1.316818 1.392443 1.798893 1.634547 1.180578 1.265518 1.703753 2.376908 1.581927 1.673043 1.734142 1.846480 1.569145 1.227785 2.093657 1.757528 2.322732 2.090655 2.382347 2.088306 1.738893 2.109587 2.574093 2.173722 1.924769 1.171790 1.528106 1.293814 1.517940 1.351795 1.421203 2.090369 1.180314 1.132773 1.119777 1.103521 1.268544 1.297058 1.274203 1.501948 1.716760 1.764774 1.716524 1.824237 1.404112 1.526126 1.476949 1.480040 1.598334 1.672436 1.646438 1.468408 1.658701 1.656397 1.509092 1.698080 1.909114 2.457674 2.465480 1.504519 2.026571 2.535576 1.913712 2.103646 1.973527 2.167440 2.020659 2.118306 3.026016 3.166096 2.269849 1.980522 2.693880 2.406396 2.426148 2.320166 2.609642 2.708813 2.736349 2.814976 2.626271 2.820589 2.740917 2.884801 2.758436 3.032964 2.819784 2.786528 2.878738 2.838375 2.847928 2.789670 2.556659 2.738624 2.718168 2.644116 2.621385 2.642668 2.748960 2.968442 2.801108 2.701635 2.841840 2.882440 5.244369 5.183700 5.267431 5.415401 57.406323 57.406642 57.399257 57.405610 57.404442 57.394655 57.387828 57.386475 57.386680 105.846570 105.844883 105.842550 105.841845 6.460798537606D+02 PT1858S Wed Aug 9 21:26:38 2017 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 O O O O C C C C C C C C C H H H H H H H H H H -0.230461 -0.201944 -0.204117 -0.191102 0.084065 0.258212 -0.494699 0.137679 0.231797 -0.766204 -0.661573 -0.278600 -0.148717 0.258498 0.234525 0.252723 0.254006 0.259048 0.236388 0.224055 0.219165 0.270682 0.256572 0.00000 -10.00613 -9.99891 -9.99191 -9.98439 -9.93311 -9.91999 -9.91759 -9.89041 -1.04275 -1.01872 -0.95254 -0.93295 -0.76358 -0.74929 -0.71639 -0.66986 -0.63230 -0.59150 -0.57072 -0.53045 -0.50333 -0.47164 -0.45218 -0.43830 -0.42543 -0.41761 -0.40932 -0.39084 -0.37993 -0.37670 -0.36744 -0.36209 -0.35851 -0.34219 -0.33593 -0.32752 -0.32247 -0.30666 -0.28429 -0.25794 -0.24105 -0.22041 -0.20389 -0.08940 -0.06622 -0.04899 0.02846 0.05581 0.06189 0.09183 0.09835 0.10256 0.11658 0.12640 0.12861 0.14175 0.15423 0.15857 0.16586 0.16884 0.17579 0.18628 0.19174 0.20643 0.20892 0.21778 0.22661 0.24366 0.25036 0.25593 0.26211 0.27175 0.27800 0.29257 0.29739 0.31571 0.32624 0.33239 0.34527 0.34777 0.36058 0.37899 0.38440 0.38970 0.40885 0.42064 0.43393 0.44440 0.45374 0.46747 0.48907 0.50555 0.52601 0.53587 0.55349 0.61105 0.61394 0.64169 0.67888 0.69252 0.70851 0.75514 0.77854 0.82087 0.82491 0.84924 0.87053 0.88155 0.89180 0.90333 0.91530 0.93683 0.95353 0.96712 0.99896 1.04448 1.05666 1.07100 1.08724 1.09358 1.09767 1.11014 1.12375 1.17168 1.22228 1.24129 1.32264 1.36041 1.64704 1.68650 1.70305 1.75457 22.28608 22.38036 22.45636 22.53064 22.56595 22.60057 22.63243 22.65091 22.67501 41.46094 41.53054 41.53994 41.57157 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 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 -18.85894 -18.81744 -18.77147 -18.74314 -10.03715 -10.00613 -9.99891 -9.99191 -9.98439 -9.93311 -9.91999 -9.91759 -9.89041 -1.04275 -1.01872 -0.95254 -0.93295 -0.76358 -0.74929 -0.71639 -0.66986 -0.63230 -0.59150 -0.57072 -0.53045 -0.50333 -0.47164 -0.45218 -0.43830 -0.42543 -0.41761 -0.40932 -0.39084 -0.37993 -0.37670 -0.36744 -0.36209 -0.35851 -0.34219 -0.33593 -0.32752 -0.32247 -0.30666 -0.28429 -0.25794 -0.24105 -0.22041 -0.20389 -0.08940 -0.06622 -0.04899 0.02846 0.05581 0.06189 0.09183 0.09835 0.10256 0.11658 0.12640 0.12861 0.14175 0.15423 0.15857 0.16586 0.16884 0.17579 0.18628 0.19174 0.20643 0.20892 0.21778 0.22661 0.24366 0.25036 0.25593 0.26211 0.27175 0.27800 0.29257 0.29739 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0.50270 0.23092 0.50740 0.25201 0.50379 0.24712 0.50423 0.23332 0.50377 0.24277 0.50810 0.24892 0.50979 0.26995 0.51042 0.27121 0.50526 0.23565 0.51094 0.23163 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 O O O O C C C C C C C C C H H H H H H H H H H -0.304180 -0.217960 -0.242034 -0.190619 0.117520 0.243163 -0.478267 0.166941 0.260346 -0.752054 -0.664584 -0.264200 -0.144185 0.266382 0.240590 0.249097 0.262453 0.253461 0.242984 0.220260 0.218374 0.259085 0.257428 0.00000 6.65735365e-01 -1.25618903e+00 -5.00459228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6921 -3.1929 -1.2720 3.8309 -57.8037 -75.4447 -80.5118 2.5205 5.2429 1.1065 13.4497 -4.1913 -9.2584 2.5205 5.2429 1.1065 36.5793 -9.1296 -16.7628 15.7188 25.4783 -4.5675 15.8650 5.4944 -2.4148 5.0953 -2220.7976 -806.6420 -233.3130 129.8240 79.7818 97.1274 -22.3489 29.0108 -35.0207 -537.4130 -463.7740 -165.5543 -5.7510 5.8362 26.2600 0 -649.0344083 5.018E-9 1.586E-5 9.9995473,-3.1161241,-6.8834233,1.8739402,3.8979329,0.822682 C01 [X(C9H10O4)] 0.6657354 -1.256189 -0.5004592 @ 0.000047584 -0.000013384 -0.000012793 -0.000004847 0.000025824 0.000015742 0.000013386 -0.000012882 -0.000013097 0.000002560 -0.000017820 -0.000014728 -0.000019469 -0.000009073 -0.000030856 -0.000008002 -0.000014342 0.000009634 0.000005664 0.000023120 -0.000008232 -0.000010352 0.000045585 0.000023988 -0.000032589 0.000023036 0.000056787 -0.000001371 -0.000003164 0.000012479 -0.000000278 0.000002597 0.000003790 0.000002988 -0.000010676 -0.000006452 0.000005089 -0.000032437 -0.000006313 -0.000001777 -0.000012034 -0.000008365 -0.000001075 -0.000011207 0.000000026 -0.000009159 -0.000001676 -0.000017137 -0.000004325 0.000003678 0.000003431 0.000017844 0.000000934 -0.000008994 0.000000081 0.000000892 -0.000000643 0.000003282 -0.000001222 0.000001276 -0.000001930 0.000002398 -0.000000243 -0.000003639 0.000007438 -0.000000516 0.000000337 0.000004416 0.000001217 172.09389999999996 AuxInfo=1/0/N:11,10,7,12,13,6,8,9,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3CC3C3CCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s3s5;s1s4s7;s6;s7;s8;s2s12;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000110543 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,10,7,12,13,6,8,9,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3CC3C3CCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s3s5;s1s4s7;s6;s7;s8;s2s12;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18291.inp" -scrdir="/scratch/" chk=000110543-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 000110543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000116 0.000037 0.080372 0.021605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.812585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.7353346330 150 352 150 48 48 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 23 23 23 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 0 172.09389999999996 AuxInfo=1/0/N:11,10,7,12,13,6,8,9,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3CC3C3CCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s3s5;s1s4s7;s6;s7;s8;s2s12;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697683 0.000000 2.818054 4.166398 0.000000 2.351905 4.726517 3.153855 0.000000 1.412018 2.409994 2.418580 2.783680 0.000000 2.406982 1.407854 3.672904 3.709521 1.376097 0.000000 2.412020 6.045865 3.836440 2.483045 3.689300 4.767833 0.000000 2.471803 2.892833 1.273937 3.173754 1.483665 2.517268 4.224056 0.000000 1.447747 4.710681 2.970706 1.238675 2.432769 3.499312 1.511537 3.050357 0.000000 2.981098 2.416542 4.993739 4.336348 2.576774 1.496427 5.121304 3.938429 4.035998 0.000000 3.776370 7.237187 4.944920 2.941606 4.961264 5.979383 1.539501 5.424931 2.543205 6.236486 0.000000 3.758559 2.427027 2.428432 4.343677 2.466609 2.826563 5.675417 1.470028 4.420906 4.312822 6.835195 0.000000 4.184208 1.394656 3.651849 4.949285 2.774169 2.416872 6.383720 2.474237 5.041713 3.720917 7.563708 1.367124 0.000000 2.752474 6.293122 3.436264 3.054967 3.884300 5.116122 1.108231 4.092976 2.106711 5.684042 2.193432 5.559032 6.437631 0.000000 2.481267 6.138392 4.477238 3.253429 3.888417 4.780194 1.105177 4.683628 2.138836 4.871479 2.207735 6.102615 6.657489 1.765889 0.000000 3.738523 2.681139 5.647519 5.368150 3.299203 2.151127 5.918922 4.558610 4.951571 1.104908 7.123214 4.766737 4.014151 6.398508 5.541635 0.000000 2.547153 3.355683 5.042162 3.996742 2.709291 2.137634 4.375276 4.188538 3.508430 1.099789 5.449444 4.885189 4.542594 5.037864 3.984990 1.794813 0.000000 3.744177 2.717684 5.634150 4.577387 3.279719 2.150244 5.718176 4.547585 4.540505 1.105137 6.647181 4.770422 4.036536 6.390257 5.548283 1.783764 1.795070 0.000000 4.169826 7.378502 4.752187 2.783763 5.145731 6.238631 2.188777 5.358419 2.777998 6.683132 1.102923 6.705597 7.538629 2.566020 3.119492 7.634875 6.025563 7.023974 0.000000 4.041878 7.313348 5.601111 3.072740 5.206975 6.027850 2.196247 5.880332 2.855310 6.063212 1.104067 7.226757 7.794930 3.115839 2.563511 6.982567 5.225111 6.330316 1.781225 0.000000 4.578022 8.169146 5.680793 4.015917 5.839701 6.884659 2.182285 6.267972 3.490646 7.098342 1.103870 7.712663 8.487938 2.515073 2.562559 7.913539 6.245132 7.575223 1.791507 1.789687 0.000000 4.662397 3.410680 2.711381 5.025204 3.469984 3.919494 6.353321 2.210771 5.176380 5.403782 7.449189 1.093089 2.136835 6.102235 6.877026 5.828211 5.970135 5.832381 7.199532 7.930038 8.290576 0.000000 5.264949 2.053692 4.608928 5.953995 3.856051 3.339722 7.472038 3.503097 6.115269 4.467692 8.631528 2.195880 1.091276 7.518092 7.741995 4.611829 5.397927 4.644548 8.573851 8.840649 9.567554 2.561743 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:11,10,7,12,13,6,8,9,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3CC3C3CCC3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s3s5;s1s4s7;s6;s7;s8;s2s12;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4936162 0.5138918 0.4187582 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= 4851 NPrTT= 25056 LenC2= 4509 LenP2D= 15470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.44D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 147 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.712137296449 -647.869860773025 0.842276523424 -648.615409972202 -0.745549199177 -648.942058928583 -0.326648956382 -648.998209908574 -0.056150979991 -649.028133109467 -0.029923200893 -649.033413887859 -0.005280778392 -649.033984118730 -0.000570230872 -649.034285357350 -0.000301238620 -649.034315228768 -0.000029871417 -649.034320126885 -0.000004898118 -649.034376797238 -0.000056670353 -649.034376930371 -0.000000133133 -649.034377010974 -0.000000080602 -649.034377061180 -0.000000050206 -649.034377068714 -0.000000007534 -649.034377069776 -0.000000001062 -649.034377069863 -0.000000000087 -649.034377069881 -0.000000000018 -649.034377069883 -0.000000000002 -649.034377070 20 6.460800710635e+02 -3.091723112626e+03 1.009873329859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.67D+02 8.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.65D+02 1.95D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 6.65D-01 7.85D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 2.33D-04 1.69D-03. 49 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 3.67D-08 3.09D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 6.23D-12 4.68D-07. 1 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.57D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.709 -8.852 114.696 -7.197 0.402 71.566 256.062 -71.086 244.522 -27.233 7.398 137.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871.400S Wed Aug 9 21:30:40 2017 -18.85893 -18.81743 -18.77148 -18.74315 -10.03715 -10.00612 -9.99889 -9.99190 -9.98439 -9.93310 -9.91998 -9.91760 -9.89041 -1.04274 -1.01872 -0.95254 -0.93295 -0.76358 -0.74928 -0.71640 -0.66986 -0.63230 -0.59150 -0.57072 -0.53045 -0.50333 -0.47163 -0.45218 -0.43829 -0.42543 -0.41761 -0.40932 -0.39084 -0.37992 -0.37669 -0.36744 -0.36208 -0.35851 -0.34219 -0.33592 -0.32752 -0.32247 -0.30666 -0.28429 -0.25794 -0.24105 -0.22041 -0.20389 -0.08939 -0.06622 -0.04900 0.02849 0.05581 0.06190 0.09183 0.09836 0.10257 0.11658 0.12640 0.12862 0.14175 0.15423 0.15856 0.16588 0.16883 0.17579 0.18627 0.19173 0.20643 0.20892 0.21778 0.22661 0.24366 0.25035 0.25595 0.26212 0.27175 0.27799 0.29257 0.29740 0.31574 0.32622 0.33239 0.34529 0.34794 0.36061 0.37903 0.38440 0.38971 0.40884 0.42065 0.43393 0.44443 0.45376 0.46745 0.48906 0.50557 0.52601 0.53589 0.55350 0.61098 0.61394 0.64169 0.67887 0.69253 0.70854 0.75515 0.77857 0.82087 0.82488 0.84924 0.87053 0.88156 0.89177 0.90333 0.91529 0.93681 0.95350 0.96710 0.99890 1.04447 1.05666 1.07098 1.08721 1.09357 1.09766 1.11013 1.12374 1.17167 1.22226 1.24129 1.32263 1.36040 1.64706 1.68647 1.70309 1.75460 22.28609 22.38035 22.45638 22.53065 22.56595 22.60057 22.63244 22.65091 22.67502 41.46095 41.53053 41.53994 41.57157 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 O O O O C C C C C C C C C H H H H H H H H H H -0.304193 -0.218021 -0.242093 -0.190560 0.117482 0.243324 -0.478240 0.166948 0.260289 -0.752013 -0.664582 -0.264299 -0.144094 0.266374 0.240583 0.249087 0.262454 0.253457 0.242977 0.220259 0.218377 0.259081 0.257405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.304193 -0.218021 -0.242093 -0.190560 0.117482 0.243324 0.028717 0.166948 0.260289 0.012985 0.017030 -0.005218 0.113311 0.00000 -8.30472642e-01 1.20595177e+00 -3.56461500e-01 1.42708509e+02 -8.85186519e+00 1.14696309e+02 -7.19680091e+00 4.02473929e-01 7.15656667e+01 -9.7659 -3.7989 -0.0009 -0.0009 -0.0005 4.7009 38.7653 65.5090 66.2647 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 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 38.5889 65.3881 66.1743 82.9412 102.6776 132.9939 180.3484 186.4682 217.1083 256.4234 312.7804 324.6250 348.6931 472.0839 486.5559 507.1759 510.2603 522.4602 548.6131 635.9607 671.5872 736.1749 779.2372 798.0989 822.8350 827.4659 887.8995 934.3890 978.6190 999.6705 1043.1007 1047.6741 1073.9011 1082.8318 1094.5986 1141.3112 1194.3910 1225.5581 1244.0003 1325.4708 1342.2843 1368.9945 1400.0744 1402.1148 1441.6693 1454.3128 1459.5020 1473.4602 1482.8140 1547.3191 1598.7420 1649.5974 1697.6233 2995.7786 2998.9842 3000.3715 3054.9889 3074.9056 3095.4858 3105.9311 3132.0755 3178.0303 3212.1128 4.0225 3.1209 3.5003 3.1887 1.0776 5.9318 4.0493 1.1942 4.0750 3.5182 5.4355 7.2675 4.0557 4.8081 6.4432 3.3268 6.0037 4.0321 5.3161 5.0303 6.1846 3.3985 2.6053 1.7242 5.2776 1.9663 2.3531 1.3067 4.3625 2.6649 2.1907 1.5130 2.2176 1.7448 2.2773 3.5807 3.7968 1.7495 1.1755 2.8410 1.7539 2.1027 1.2095 1.3034 1.0805 1.0766 1.0443 1.0393 1.0507 8.6299 7.7438 7.7626 10.6813 1.0381 1.0405 1.0584 1.0967 1.0980 1.1005 1.1002 1.0978 1.0887 1.1015 0.0035 0.0079 0.0090 0.0129 0.0067 0.0618 0.0776 0.0245 0.1132 0.1363 0.3133 0.4512 0.2905 0.6313 0.8987 0.5042 0.9210 0.6485 0.9427 1.1987 1.6435 1.0852 0.9321 0.6471 2.1053 0.7932 1.0930 0.6722 2.4616 1.5691 1.4044 0.9784 1.5068 1.2054 1.6076 2.7481 3.1912 1.5482 1.0718 2.9407 1.8619 2.3218 1.3969 1.5097 1.3232 1.3416 1.3106 1.3295 1.3611 12.1735 11.6617 12.4455 18.1367 5.4892 5.5137 5.6138 6.0307 6.1165 6.2129 6.2531 6.3451 6.4784 6.6961 3.4744 2.9475 2.2175 2.3812 0.0260 0.0267 7.5816 0.8030 0.8243 4.2071 4.9551 6.5386 11.2846 1.9114 3.2249 7.0276 2.6917 0.3250 4.8980 1.5644 5.1726 4.4168 28.0939 38.1500 32.2909 31.2535 9.8447 0.3178 78.5341 97.5103 184.3797 5.7608 34.6371 4.4893 168.5459 140.3960 0.9782 64.8942 0.2760 39.3832 37.8570 14.7645 16.8584 41.9208 31.8558 13.9750 15.3962 13.6742 14.2924 69.2755 103.9949 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