Gaussian 09 GINC-KIMIK2068 CBGUSER 000074513 EM64L-G09RevD.01 6-Jun-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 208.12599999999992 0 1 AuxInfo=1/0/N:16,14,13,11,10,12,15,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:24OO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s1s7;s5;s6;s8s9;s10;s11s13;s1s4;s15;s10;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20200.inp" -scrdir="/scratch/" chk=000074513.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 13 13 14 15 16 16 16 9 15 7 8 15 6 7 10 8 11 9 12 12 13 17 14 19 18 14 20 21 16 22 23 24 1.3802 1.3716 1.2253 1.2249 1.2244 1.3966 1.4765 1.3997 1.475 1.3995 1.4836 1.4773 1.3349 1.3954 1.0867 1.3953 1.0867 1.0854 1.3937 1.0861 1.0861 1.5006 1.093 1.0928 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 6 6 7 5 5 8 2 2 5 3 3 6 1 1 7 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 1 1 4 15 15 15 22 22 23 1 5 5 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 15 15 15 16 16 16 16 16 16 15 7 10 10 8 11 11 5 9 9 6 12 12 7 12 12 13 17 17 14 19 19 9 18 18 14 20 20 13 21 21 4 16 16 22 23 24 23 24 24 114.024 120.5709 119.9034 119.5256 120.4549 120.0026 119.5425 121.3092 120.9654 117.7253 121.7581 120.597 117.6448 118.1441 120.4889 121.367 119.941 121.3176 118.7414 119.9058 121.3144 118.7798 122.237 116.8103 120.9526 120.1301 119.9321 119.9377 120.1171 119.9346 119.9484 127.454 108.961 123.5829 109.8338 109.8206 109.3589 110.6792 108.4779 108.6363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 15 15 9 9 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 2 2 5 5 3 3 6 6 1 1 7 7 5 5 17 17 6 6 19 19 10 10 20 20 1 1 1 4 4 4 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 9 9 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 7 12 4 16 8 11 8 11 2 9 2 9 13 17 13 17 3 12 3 12 14 19 14 19 1 12 1 12 9 18 9 18 8 18 8 18 14 20 14 20 13 21 13 21 11 21 11 21 22 23 24 22 23 24 90.0175 -89.9927 -0.0124 179.4651 0.0018 -179.9811 -179.9986 0.0185 179.9951 0.0412 -0.0045 -179.9584 -0.0074 179.9862 179.9922 -0.0142 -179.9735 -0.0379 0.0095 179.9451 -0.0073 179.9928 -179.9904 0.0097 -0.0138 179.9965 179.9403 -0.0494 179.967 0.0261 0.0306 -179.9103 -179.9761 -0.0375 0.0134 179.9519 -0.015 -179.9955 179.9912 0.0108 -0.0151 -179.9988 179.9848 0.0011 0.0262 -179.9901 -179.9933 -0.0096 59.7606 -62.1804 178.6974 -120.7372 117.3218 -1.8005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5748 LenP2D= 19678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00567 0.01090 0.01335 0.01701 0.01824 0.01923 0.01959 0.02118 0.02122 0.02130 0.02155 0.02158 0.02164 0.02257 0.03061 0.04001 0.04180 0.05739 0.07142 0.07409 0.13739 0.14968 0.15991 0.16000 0.16000 0.16005 0.16236 0.16608 0.16805 0.21967 0.22037 0.22614 0.24485 0.24723 0.24988 0.25000 0.25048 0.25502 0.26724 0.28350 0.31612 0.33190 0.33421 0.34227 0.34281 0.34383 0.34613 0.34849 0.35190 0.35196 0.35264 0.35277 0.35340 0.35866 0.40913 0.41944 0.45380 0.46069 0.46376 0.46971 0.50052 0.58308 0.80995 0.91855 0.93993 RFO step: Lambda=-1.98995421D-08. 1 2 3 0.00177273 0.00000444 0.00000000 0.00000429 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.64895 2.74475 2.39599 2.40581 2.33717 2.69427 2.81657 2.67634 2.83253 2.67221 2.84608 2.79531 2.58278 2.66510 2.06852 2.66699 2.06860 2.06809 2.67836 2.06911 2.06938 2.84100 2.08809 2.08246 2.07763 2.06813 2.10921 2.09235 2.08157 2.10550 2.09001 2.08768 2.14945 2.10078 2.03252 2.12752 2.10129 2.05424 2.03363 2.10397 2.14018 2.09493 2.06811 2.12015 2.09628 2.06471 2.12219 2.12196 2.04723 2.11397 2.09583 2.09366 2.09369 2.09695 2.09330 2.09293 2.12485 1.90346 2.25412 1.89701 1.93203 1.91995 1.87745 1.90609 1.93037 1.01424 -2.23605 0.37134 -2.80839 0.00957 -3.12878 3.13911 0.00076 3.04712 -0.06312 -0.08249 3.09045 0.00315 -3.13928 3.13288 -0.00955 -3.12877 0.03055 0.00959 -3.11428 -0.00394 3.13853 3.14086 0.00015 0.00163 -3.02880 3.11281 0.08237 -3.13720 -0.00426 -0.01306 3.11988 -3.07089 0.07969 -0.04481 3.10577 -0.00388 3.13843 3.13857 -0.00230 0.00323 -3.13896 -3.13927 0.00172 0.00070 -3.14030 3.14157 0.00057 1.34674 -0.71162 -2.85030 -1.83667 2.38815 0.24947 -0.00003 0.00002 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00001 -0.00002 -0.00009 0.00000 -0.00001 0.00006 -0.00002 0.00008 -0.00003 0.00006 0.00006 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00006 -0.00001 0.00009 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00002 -0.00006 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00007 -0.00005 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00013 0.00011 0.00026 -0.00018 -0.00012 -0.00006 0.00032 -0.00021 -0.00018 -0.00024 -0.00058 -0.00094 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00017 -0.00003 -0.00018 0.00003 0.00001 0.00004 0.00001 -0.00003 0.00016 -0.00003 0.00016 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00010 0.00019 0.00024 0.00009 0.00008 -0.00010 -0.00011 -0.00005 -0.00004 -0.00011 -0.00010 -0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00482 -0.00480 -0.00434 -0.00522 -0.00520 -0.00474 -0.00003 0.00010 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00009 0.00011 -0.00006 -0.00001 0.00003 -0.00015 -0.00015 0.00012 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00020 -0.00005 -0.00019 -0.00004 0.00006 -0.00002 0.00005 -0.00004 0.00016 0.00000 0.00017 0.00002 -0.00006 0.00001 -0.00008 0.00000 0.00021 0.00021 0.00006 0.00006 -0.00015 -0.00016 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00005 -0.00007 0.00004 0.00002 0.00007 0.00006 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00013 0.00000 -0.00006 -0.00027 -0.00014 -0.00020 -0.00012 0.00011 -0.00002 -0.00011 -0.00001 0.00000 0.00004 -0.00001 0.00011 -0.00003 0.00010 0.00007 -0.00001 0.00004 0.00001 0.00005 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00007 -0.00002 0.00014 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00004 0.00005 0.00003 -0.00008 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00007 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00015 0.00015 0.00026 -0.00026 0.00000 -0.00012 0.00031 -0.00017 -0.00034 -0.00039 -0.00045 -0.00094 0.00000 -0.00001 0.00000 -0.00002 -0.00023 -0.00023 -0.00023 -0.00022 0.00009 -0.00002 0.00009 -0.00002 0.00013 0.00017 0.00015 0.00018 -0.00009 0.00001 -0.00010 0.00000 0.00025 0.00031 0.00025 0.00030 -0.00006 -0.00008 -0.00010 -0.00012 -0.00009 -0.00006 -0.00014 -0.00012 -0.00006 -0.00010 0.00005 0.00001 0.00011 0.00008 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00495 -0.00480 -0.00440 -0.00549 -0.00534 -0.00494 2.64883 2.74486 2.39597 2.40569 2.33715 2.69427 2.81661 2.67633 2.83264 2.67218 2.84618 2.79537 2.58277 2.66514 2.06853 2.66704 2.06861 2.06812 2.67833 2.06911 2.06939 2.84100 2.08804 2.08252 2.07760 2.06828 2.10925 2.09234 2.08153 2.10550 2.09001 2.08767 2.14945 2.10083 2.03249 2.12756 2.10132 2.05416 2.03363 2.10399 2.14015 2.09495 2.06808 2.12015 2.09630 2.06470 2.12219 2.12203 2.04716 2.11396 2.09582 2.09362 2.09374 2.09694 2.09327 2.09297 2.12482 1.90331 2.25428 1.89728 1.93176 1.91995 1.87733 1.90640 1.93020 1.01391 -2.23644 0.37088 -2.80933 0.00957 -3.12879 3.13911 0.00074 3.04689 -0.06335 -0.08272 3.09022 0.00324 -3.13930 3.13297 -0.00957 -3.12864 0.03072 0.00973 -3.11410 -0.00402 3.13855 3.14076 0.00015 0.00188 -3.02850 3.11305 0.08267 -3.13727 -0.00434 -0.01315 3.11977 -3.07097 0.07962 -0.04495 3.10564 -0.00395 3.13833 3.13862 -0.00229 0.00334 -3.13888 -3.13926 0.00170 0.00066 -3.14030 3.14157 0.00061 1.34180 -0.71642 -2.85471 -1.84215 2.38281 0.24453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.009492 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.861801e-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 R24 R25 1 1 2 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 13 13 14 15 16 16 16 9 15 7 8 15 6 7 10 8 11 9 12 12 13 17 14 19 18 14 20 21 16 22 23 24 1.4018 1.4525 1.2679 1.2731 1.2368 1.4257 1.4905 1.4163 1.4989 1.4141 1.5061 1.4792 1.3667 1.4103 1.0946 1.4113 1.0947 1.0944 1.4173 1.0949 1.0951 1.5034 1.105 1.102 1.0994 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 6 6 7 5 5 8 2 2 5 3 3 6 1 1 7 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 1 1 4 15 15 15 22 22 23 1 5 5 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 15 15 15 16 16 16 16 16 16 15 7 10 10 8 11 11 5 9 9 6 12 12 7 12 12 13 17 17 14 19 19 9 18 18 14 20 20 13 21 21 4 16 16 22 23 24 23 24 24 118.4954 120.8487 119.8827 119.265 120.636 119.7487 119.615 123.1546 120.3659 116.4551 121.8978 120.3951 117.6993 116.5185 120.5485 122.6231 120.0309 118.4937 121.4754 120.1079 118.2994 121.5927 121.5791 117.2977 121.1213 120.0825 119.9577 119.9598 120.1467 119.9373 119.9161 121.7448 109.0602 129.1518 108.6909 110.697 110.0049 107.5699 109.2107 110.6021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 15 15 9 9 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 2 2 5 5 3 3 6 6 1 1 7 7 5 5 17 17 6 6 19 19 10 10 20 20 1 1 1 4 4 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 9 9 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 7 12 4 16 8 11 8 11 2 9 2 9 13 17 13 17 3 12 3 12 14 19 14 19 1 12 1 12 9 18 9 18 8 18 8 18 14 20 14 20 13 21 13 21 11 21 11 21 22 23 24 22 23 58.1118 -128.1163 21.2761 -160.9088 0.5482 -179.2661 179.8576 0.0433 174.587 -3.6168 -4.7266 177.0696 0.1805 -179.8674 179.5009 -0.547 -179.2652 1.7504 0.5494 -178.435 -0.2256 179.8247 179.9582 0.0085 0.0935 -173.5376 178.3507 4.7196 -179.7486 -0.2442 -0.7482 178.7562 -175.9488 4.5657 -2.5672 177.9472 -0.2224 179.8188 179.8269 -0.1319 0.1849 -179.8492 -179.8671 0.0988 0.04 -179.926 179.9988 0.0328 77.1627 -40.7727 -163.3104 -105.2334 136.8312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13229 0.85932 0.94799 0.89007 1.02487 1.28854 1.15696 0.16124 0.44991 0.31736 1.13249 0.85915 0.97755 0.85213 1.31647 1.12034 0.94924 0.38558 0.21898 0.32944 1.13248 0.85917 0.97716 0.84915 1.32189 1.11597 0.94920 0.40791 0.21554 0.33519 1.13252 0.85915 0.97853 0.84601 1.29949 1.01142 1.07742 0.40069 0.36567 0.22519 1.17428 0.81371 0.75450 0.45050 0.90951 0.94068 0.79324 -0.11244 -0.24393 0.21097 1.17428 0.81369 0.75567 0.45643 0.92974 0.92291 0.78962 -0.05247 -0.24311 0.21058 1.17447 0.81363 0.79169 0.33420 0.93729 0.88056 0.71574 0.14877 0.13282 0.16983 1.17448 0.81371 0.79193 0.32748 0.92736 0.89139 0.71247 0.14570 0.05325 0.16876 1.17439 0.81378 0.77680 0.31155 0.77897 0.97846 0.80251 -0.06420 -0.10651 0.18903 1.17435 0.81396 0.75698 0.54327 0.92495 0.96491 0.73750 0.05520 0.18714 0.20306 1.17436 0.81396 0.75706 0.54280 0.92117 0.96933 0.73670 0.06163 0.18215 0.20367 1.17437 0.81384 0.75892 0.57269 0.92590 0.95952 0.74655 0.18928 0.12995 0.20765 1.17439 0.81408 0.75860 0.52283 0.93311 0.94374 0.74479 0.05075 0.06224 0.22472 1.17439 0.81408 0.75896 0.52303 0.95102 0.92568 0.74411 0.15546 -0.05329 0.22881 1.17461 0.81404 0.81348 0.20704 0.90340 0.72933 0.82794 0.07291 0.14372 0.07680 1.17413 0.81430 0.72846 0.70806 0.86383 0.94306 0.95850 0.14078 0.20820 0.21920 0.51368 0.19641 0.50964 0.20848 0.51365 0.19580 0.51883 0.23293 0.51884 0.23314 0.50624 0.23474 0.50738 0.24656 0.50765 0.24160 1.1552 -0.7839 -1.1406 1.8027 -66.0049 -98.0946 -97.1258 -8.7264 5.6154 -1.8179 21.0702 -11.0195 -10.0506 -8.7264 5.6154 -1.8179 1.6850 -28.0198 -9.9200 3.0926 -10.5662 -0.4404 12.7549 3.6630 2.3896 2.3767 -2906.4234 -1134.2655 -252.2735 -2.5440 59.5602 -92.2991 -8.6113 3.9030 3.4995 -704.6674 -700.7674 -212.2719 -7.5445 3.3323 8.6280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,14,13,11,10,12,15,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:24OO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s1s7;s5;s6;s8s9;s10;s11s13;s1s4;s15;s10;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777531 0.000000 4.793908 5.490269 0.000000 2.351493 3.051249 5.938873 0.000000 3.810141 2.428190 3.704599 4.336394 0.000000 4.295920 3.702574 2.425731 5.062575 1.425744 0.000000 2.473548 1.267905 4.226717 3.132601 1.490467 2.536443 0.000000 3.771570 4.218368 1.273098 4.884453 2.541158 1.498908 2.953873 0.000000 1.401765 2.409670 3.630311 2.809401 2.547515 2.896307 1.506081 2.484655 0.000000 4.979218 2.883030 4.883871 5.176447 1.416260 2.459797 2.508207 3.836750 3.849151 0.000000 5.709939 4.880968 2.874271 6.352027 2.456241 1.414073 3.827289 2.518169 4.309974 2.833022 0.000000 2.404265 3.652544 2.390497 3.816294 2.914464 2.548734 2.521056 1.479212 1.366749 4.330551 3.843226 0.000000 6.235411 4.291555 5.114781 6.438123 2.448262 2.832459 3.805632 4.331337 4.995224 1.410309 2.451483 5.192556 0.000000 6.541081 5.116186 4.284698 6.944721 2.829534 2.448183 4.319873 3.816525 5.179864 2.449825 1.411310 4.996750 1.417329 0.000000 1.452459 2.914297 5.892467 1.236775 4.453547 5.164191 3.047169 4.833624 2.453017 5.410977 6.545821 3.556747 6.737537 7.223675 0.000000 2.407489 3.836234 7.162493 2.477442 5.727573 6.503587 4.251261 6.135661 3.697146 6.600605 7.900300 4.777441 7.976317 8.546855 1.503394 0.000000 5.080231 2.545890 5.834122 5.061942 2.164050 3.442133 2.688454 4.703355 4.178663 1.094615 3.927400 4.938586 2.190715 3.451642 5.297428 6.344591 0.000000 2.659985 4.550888 2.628255 4.192576 4.008330 3.529679 3.520423 2.206940 2.147521 5.424486 4.716158 1.094386 6.254845 5.960479 3.820359 4.881510 6.020555 0.000000 6.296364 5.828571 2.529261 7.045346 3.437944 2.159988 4.694275 2.695181 4.911077 3.927424 1.094656 4.161975 3.453794 2.192884 7.218341 8.581858 5.021614 4.848326 0.000000 7.149071 4.956888 6.187856 7.204019 3.440412 3.927376 4.681589 5.426241 5.973042 2.174865 3.442259 6.259857 1.094924 2.181206 7.547985 8.730274 2.528651 7.330886 4.360872 0.000000 7.617893 6.189861 4.947128 7.994603 3.924600 3.439815 5.414914 4.692371 6.245765 3.440598 2.175667 5.971353 2.180856 1.095070 8.306646 9.639626 4.358405 6.883256 2.531326 2.510270 0.000000 2.789095 3.534821 7.537005 3.082844 5.690063 6.621214 4.207226 6.433251 3.955539 6.408878 7.989868 5.163604 7.812029 8.509648 2.132100 1.104967 6.022142 5.413721 8.752454 8.487047 9.602262 0.000000 2.531288 4.539144 7.151816 3.251708 6.218196 6.823251 4.767459 6.243516 3.931504 7.224016 8.237173 4.801376 8.567569 9.013211 2.155373 1.101989 7.075037 4.684358 8.820922 9.387995 10.100456 1.780585 0.000000 3.348059 4.552967 7.970875 2.672912 6.485745 7.294681 5.042440 6.957097 4.562026 7.280879 8.668893 5.620275 8.653105 9.270970 2.144727 1.099433 6.957598 5.696647 9.361439 9.359864 10.355248 1.796989 1.809909 0.000000 1.0443106 0.3559105 0.2814317 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5738 LenP2D= 19574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.34D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -761.674873565051 -761.756019666874 -0.081146101823 -761.871420128003 -0.115400461130 -761.269841113065 0.601579014938 -761.955410441088 -0.685569328023 -761.982780461647 -0.027370020559 -762.002357311708 -0.019576850061 -762.004203774621 -0.001846462913 -762.004349583551 -0.000145808929 -762.004357655880 -0.000008072329 -762.004359261948 -0.000001606069 -762.004354118496 0.000005143452 -762.004354149167 -0.000000030671 -762.004354149565 -0.000000000397 -762.004354240635 -0.000000091070 -762.004354254168 -0.000000013533 -762.004354254763 -0.000000000595 -762.004354254824 -0.000000000062 -762.004354254818 0.000000000007 -762.004354255 19 7.596471253144e+02 -3.829662348926e+03 1.283678105807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.54472883e-01 -3.08420360e-01 -4.48735291e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006195994 -0.000959948 -0.018353105 -0.026482103 -0.056989715 -0.005319419 0.018908675 0.063312781 0.005113786 0.024358244 0.004445136 0.024088884 -0.004827192 -0.004377347 -0.001050793 0.004711299 0.008004850 0.001202684 0.013533745 0.031405945 0.002519522 -0.018944907 -0.042993895 -0.005555096 0.020164498 -0.006244813 -0.002993640 0.001678534 -0.011738824 -0.000183602 0.008793854 0.006662484 0.001658330 0.006508024 0.021694536 -0.000299164 0.003437333 -0.011249302 0.000314085 0.010300624 0.006012595 0.001918861 -0.053743951 -0.011515392 0.002626359 -0.004194670 -0.001903204 0.005302902 -0.006718878 -0.002872229 -0.001162679 -0.003263695 0.006447289 0.000062882 -0.003296404 0.006743991 -0.000382514 0.003490441 -0.004956213 0.000535305 0.005906596 0.001272706 0.001067274 -0.001773135 -0.002747459 -0.007386017 -0.003198773 0.002592874 -0.007372699 -0.001544152 -0.000046846 0.003647855 0.063312781 0.016016195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.024704449281 -762.024733301203 -0.000028851922 -762.024808950198 -0.000075648995 -762.024796227085 0.000012723113 -762.024809593208 -0.000013366123 -762.024810048209 -0.000000455002 -762.024810256283 -0.000000208074 -762.024810268210 -0.000000011928 -762.024810268515 -0.000000000304 -762.024810268555 -0.000000000040 -762.024810268564 -0.000000000009 -762.024810269 11 7.585086610421e+02 -3.800392242717e+03 1.269897426014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85930 0.94817 0.90400 1.00951 1.23594 1.18373 0.20761 0.41419 0.38866 1.13257 0.85909 0.97982 0.87323 1.28059 1.12203 0.95075 0.37309 0.26107 0.34206 1.13257 0.85910 0.98036 0.86942 1.30242 1.10367 0.94332 0.40967 0.24959 0.34832 1.13255 0.85911 0.98122 0.85516 1.23954 1.06947 1.06339 0.38108 0.37197 0.22998 1.17433 0.81376 0.75115 0.48788 0.89781 0.92897 0.78778 -0.14913 -0.23170 0.22565 1.17435 0.81375 0.75326 0.49110 0.92566 0.90386 0.77824 -0.07890 -0.23509 0.21791 1.17455 0.81367 0.78760 0.38453 0.92449 0.86814 0.69830 0.12416 0.12180 0.18301 1.17456 0.81377 0.78925 0.36232 0.91625 0.87675 0.69730 0.13364 0.03348 0.18471 1.17450 0.81383 0.77795 0.34081 0.76196 0.96264 0.78849 -0.06012 -0.11285 0.19822 1.17440 0.81398 0.75710 0.56071 0.92648 0.95149 0.72821 0.06742 0.16822 0.20824 1.17439 0.81398 0.75685 0.55986 0.91793 0.96099 0.72860 0.07032 0.16651 0.20942 1.17439 0.81393 0.75545 0.59614 0.91500 0.94811 0.75195 0.18074 0.16169 0.21724 1.17443 0.81412 0.75805 0.53723 0.92366 0.93677 0.73904 0.02939 0.07913 0.23399 1.17443 0.81412 0.75887 0.53764 0.94853 0.91309 0.73510 0.15307 -0.04961 0.23279 1.17477 0.81396 0.81867 0.24241 0.86065 0.71542 0.81811 0.08009 0.13680 0.06989 1.17416 0.81434 0.72848 0.71145 0.86828 0.94106 0.94263 0.14412 0.20681 0.20879 0.50974 0.20274 0.50423 0.21081 0.50911 0.20129 0.51437 0.24194 0.51432 0.24239 0.49915 0.23191 0.50279 0.24226 0.50453 0.24588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C H H H H H H H H -0.283473 -0.174296 -0.198454 -0.183480 0.313501 0.255861 -0.080255 0.017965 0.354564 -0.356254 -0.358863 -0.514644 -0.225801 -0.218035 0.269245 -0.740121 0.287517 0.284962 0.289597 0.243694 0.243290 0.268942 0.254947 0.249591 0.00000 2.33847291e-01 -6.18748259e-01 -4.33144624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5944 -1.5727 -1.1009 2.0097 -65.5140 -98.2090 -97.4003 -8.9809 6.0888 0.8741 21.5271 -11.1679 -10.3592 -8.9809 6.0888 0.8741 -10.3942 -54.9995 -20.9208 -3.5738 -27.7304 -8.6013 9.9561 -0.4267 0.6377 -4.3379 -2851.6426 -1248.1050 -240.8430 -42.1225 87.1813 -187.8330 49.2844 42.7561 55.4939 -749.0986 -700.2206 -230.7255 21.5629 22.8929 -20.9323 0 -762.0248103 9.241E-9 1.974E-5 16.0048883,-8.3030938,-7.7017945,-6.6771139,4.5268429,0.6498435 C01 [X(C12H8O4)] 0.2338473 -0.6187483 -0.4331446 @ 0.000044202 -0.000002759 -0.000001088 0.000005641 0.000001431 -0.000000290 -0.000029646 -0.000055593 0.000004090 0.000009155 0.000006558 0.000002921 0.000003881 0.000004679 0.000004227 0.000018211 -0.000020794 0.000006992 -0.000009660 -0.000033806 -0.000004672 0.000035182 0.000100126 0.000001534 -0.000032909 0.000042680 -0.000006580 -0.000006177 0.000002122 -0.000005780 -0.000016336 0.000008392 -0.000003695 -0.000013892 -0.000027543 0.000000095 0.000020940 0.000016366 0.000002056 0.000003331 -0.000025185 0.000010970 -0.000025322 -0.000035286 -0.000004201 -0.000004788 0.000006075 0.000009473 -0.000003976 0.000000046 -0.000000115 -0.000002047 0.000008114 0.000000869 -0.000002909 0.000005740 0.000006152 -0.000001261 -0.000002774 0.000002915 0.000001623 0.000006457 0.000005137 0.000003865 0.000000028 -0.000016532 0.000003347 -0.000000532 -0.000005485 -0.000000455 -0.000004541 -0.000008993 208.12599999999992 AuxInfo=1/0/N:16,14,13,11,10,12,15,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:24OO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s1s7;s5;s6;s8s9;s10;s11s13;s1s4;s15;s10;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000074513 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,14,13,11,10,12,15,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:24OO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s1s7;s5;s6;s8s9;s10;s11s13;s1s4;s15;s10;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20979.inp" -scrdir="/scratch/" chk=000074513-Freq.chk nprocshared=4 mem=3GB #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 000074513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000041 0.026217 0.006359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.882319e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.9613189167 176 416 176 56 56 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,14,13,11,10,12,15,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:24OO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s1s7;s5;s6;s8s9;s10;s11s13;s1s4;s15;s10;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777531 0.000000 4.793909 5.490270 0.000000 2.351493 3.051248 5.938873 0.000000 3.810141 2.428190 3.704599 4.336394 0.000000 4.295920 3.702575 2.425731 5.062575 1.425744 0.000000 2.473548 1.267906 4.226716 3.132601 1.490467 2.536443 0.000000 3.771569 4.218368 1.273099 4.884452 2.541158 1.498907 2.953873 0.000000 1.401765 2.409670 3.630312 2.809401 2.547515 2.896307 1.506080 2.484655 0.000000 4.979218 2.883030 4.883871 5.176447 1.416260 2.459797 2.508207 3.836750 3.849151 0.000000 5.709939 4.880969 2.874271 6.352027 2.456241 1.414073 3.827289 2.518169 4.309973 2.833022 0.000000 2.404265 3.652545 2.390497 3.816294 2.914464 2.548734 2.521057 1.479212 1.366750 4.330552 3.843226 0.000000 6.235410 4.291555 5.114781 6.438123 2.448262 2.832459 3.805632 4.331336 4.995224 1.410308 2.451483 5.192557 0.000000 6.541081 5.116187 4.284699 6.944721 2.829533 2.448183 4.319872 3.816525 5.179864 2.449825 1.411311 4.996751 1.417328 0.000000 1.452459 2.914297 5.892467 1.236776 4.453547 5.164192 3.047170 4.833624 2.453017 5.410978 6.545821 3.556747 6.737537 7.223675 0.000000 2.407489 3.836234 7.162493 2.477443 5.727573 6.503587 4.251261 6.135660 3.697145 6.600605 7.900299 4.777441 7.976317 8.546854 1.503394 0.000000 5.080231 2.545890 5.834122 5.061942 2.164050 3.442132 2.688454 4.703354 4.178662 1.094614 3.927400 4.938586 2.190714 3.451641 5.297428 6.344591 0.000000 2.659985 4.550888 2.628255 4.192576 4.008329 3.529679 3.520423 2.206939 2.147521 5.424486 4.716157 1.094385 6.254844 5.960479 3.820359 4.881509 6.020554 0.000000 6.296364 5.828572 2.529261 7.045346 3.437943 2.159988 4.694275 2.695181 4.911077 3.927424 1.094655 4.161975 3.453794 2.192884 7.218341 8.581858 5.021613 4.848325 0.000000 7.149071 4.956888 6.187857 7.204019 3.440413 3.927377 4.681590 5.426241 5.973042 2.174865 3.442260 6.259858 1.094925 2.181206 7.547986 8.730274 2.528651 7.330886 4.360872 0.000000 7.617892 6.189861 4.947128 7.994602 3.924599 3.439815 5.414914 4.692371 6.245765 3.440598 2.175667 5.971353 2.180856 1.095070 8.306646 9.639626 4.358404 6.883256 2.531325 2.510270 0.000000 2.789095 3.534821 7.537005 3.082845 5.690064 6.621215 4.207226 6.433251 3.955539 6.408878 7.989868 5.163604 7.812029 8.509648 2.132101 1.104968 6.022142 5.413721 8.752454 8.487047 9.602262 0.000000 2.531288 4.539143 7.151816 3.251709 6.218196 6.823251 4.767459 6.243516 3.931504 7.224016 8.237173 4.801375 8.567568 9.013211 2.155373 1.101988 7.075036 4.684358 8.820922 9.387996 10.100456 1.780585 0.000000 3.348059 4.552967 7.970875 2.672913 6.485746 7.294681 5.042441 6.957097 4.562026 7.280880 8.668893 5.620275 8.653105 9.270970 2.144727 1.099433 6.957598 5.696647 9.361439 9.359864 10.355249 1.796990 1.809909 0.000000 C12H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,14,13,11,10,12,15,6,5,8,9,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:24OO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s1s7;s5;s6;s8s9;s10;s11s13;s1s4;s15;s10;s12;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0443105 0.3559105 0.2814317 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= 6328 NPrTT= 33256 LenC2= 5738 LenP2D= 19574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.34D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -761.697210730352 -761.689600316965 0.007610413387 -761.463654105092 0.225946211872 -760.227224268229 1.236429836863 -760.227119404133 0.000104864096 -759.599185163169 0.627934240964 -760.228408006900 -0.629222843731 -748.164497925228 12.063910081672 -759.523762861682 -11.359264936454 -761.903885099717 -2.380122238035 -761.729480659878 0.174404439839 -761.857195253807 -0.127714593929 -762.008909157033 -0.151713903226 -762.021700692162 -0.012791535130 -762.024496195880 -0.002795503718 -762.024794704282 -0.000298508402 -762.024805464036 -0.000010759755 -762.024809422932 -0.000003958895 -762.024809998903 -0.000000575971 -762.024810052122 -0.000000053220 -762.024810060751 -0.000000008629 -762.024810061470 -0.000000000719 -762.024810061564 -0.000000000094 -762.024810061602 -0.000000000038 -762.024810061616 -0.000000000014 -762.024810061633 -0.000000000017 -762.024810062 26 7.585085810263e+02 -3.800391818890e+03 1.269897108885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093528. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.96D-15 1.33D-09 XBig12= 6.15D+02 1.29D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 2.56D+02 2.40D+00. 72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 1.55D+00 1.12D-01. 72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 8.41D-04 3.14D-03. 63 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 3.51D-07 6.02D-05. 14 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 2.08D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 2.92D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.648 9.602 159.874 10.059 0.929 70.780 404.995 98.600 444.066 38.988 11.399 131.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179.100S Tue Jun 6 16:00:56 2017 -18.83265 -18.78645 -18.78634 -18.77630 -10.05589 -10.02024 -10.01245 -10.00942 -9.95013 -9.94831 -9.94596 -9.94001 -9.93936 -9.93771 -9.93610 -9.92183 -1.03627 -0.98027 -0.96702 -0.96372 -0.81804 -0.77370 -0.72118 -0.71443 -0.69905 -0.64564 -0.60864 -0.59344 -0.55601 -0.52961 -0.50262 -0.47893 -0.45703 -0.44586 -0.44251 -0.42867 -0.42057 -0.40936 -0.40563 -0.40416 -0.38734 -0.38086 -0.37627 -0.37242 -0.36069 -0.35177 -0.34350 -0.33738 -0.33024 -0.30138 -0.26888 -0.25928 -0.25704 -0.24720 -0.23698 -0.22608 -0.16076 -0.09111 -0.07470 -0.06137 -0.02114 0.01708 0.04815 0.08744 0.09934 0.10524 0.11171 0.11265 0.12313 0.12576 0.13493 0.14783 0.15187 0.15903 0.16808 0.17363 0.18514 0.19499 0.20106 0.22170 0.23440 0.24161 0.24457 0.25206 0.25466 0.26382 0.27360 0.28634 0.29178 0.29901 0.30255 0.31611 0.31796 0.32899 0.33706 0.34462 0.34890 0.35492 0.36083 0.36588 0.36804 0.38205 0.39458 0.39651 0.40714 0.41470 0.42356 0.45054 0.46572 0.47493 0.48247 0.48281 0.49681 0.53028 0.53263 0.54045 0.55243 0.56330 0.59125 0.60308 0.62101 0.62961 0.66063 0.67039 0.71088 0.71449 0.72934 0.74395 0.75883 0.78559 0.81949 0.82900 0.84946 0.85244 0.87365 0.88667 0.89957 0.91580 0.94706 0.95750 0.97276 0.98352 0.99339 1.00521 1.04896 1.07103 1.07857 1.09258 1.12090 1.12426 1.16947 1.21345 1.27511 1.29023 1.32363 1.44936 1.62085 1.65781 1.68708 1.74837 22.22182 22.34896 22.43532 22.50662 22.55085 22.55772 22.58819 22.60361 22.66266 22.67647 22.70109 22.75817 41.50322 41.51177 41.51580 41.55227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C H H H H H H H H -0.283437 -0.174259 -0.198444 -0.183458 0.313401 0.255853 -0.080334 0.017956 0.354546 -0.356185 -0.358808 -0.514622 -0.225820 -0.217988 0.269193 -0.740122 0.287489 0.284977 0.289582 0.243710 0.243288 0.268946 0.254947 0.249588 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 15 16 O O O O C C C C C C C C C C C C -0.283437 -0.174259 -0.198444 -0.183458 0.313401 0.255853 -0.080334 0.017956 0.354546 -0.068695 -0.069227 -0.229645 0.017890 0.025300 0.269193 0.033359 0.00000 1.98259350e-01 -5.86919990e-01 -4.91231654e-01 2.06648133e+02 9.60154818e+00 1.59873577e+02 1.00591106e+01 9.28536146e-01 7.07797857e+01 -9.9407 -0.0008 -0.0008 0.0007 4.2124 4.2202 47.0182 55.8124 65.9437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0141 55.7992 65.9390 102.6634 118.1378 137.1914 173.9744 213.7853 249.5728 281.0351 319.4067 359.7167 376.1947 426.1402 434.3497 453.4635 480.7394 507.8107 532.5943 599.7592 624.3188 668.4274 674.6427 697.9540 732.2217 764.7021 795.5123 802.8923 831.6438 911.1640 934.9387 950.2052 981.0414 996.6992 1014.8952 1030.3883 1038.5383 1069.6083 1112.1612 1132.9061 1164.0702 1174.8155 1221.7053 1263.2895 1301.1455 1321.8326 1384.3994 1398.6368 1441.0553 1450.3248 1452.0158 1470.2677 1539.1750 1557.3574 1583.6897 1608.8001 1631.1656 1709.4915 3010.3607 3101.9785 3139.9512 3145.8382 3153.1451 3163.2152 3171.8705 3173.8442 5.4912 5.5101 3.9755 1.1478 5.6821 6.3587 7.6470 5.1477 5.7615 4.4252 9.6625 10.5323 4.9583 4.2091 6.0825 7.2189 4.1166 6.7287 3.2932 5.9818 5.5757 4.5507 4.6278 6.2044 3.6325 4.6097 1.7783 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