Gaussian 09 GINC-KIMIK2027 CBGUSER 000264816 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:12,11,10,9,15,16,8,7,14,17,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1,17.1/rA:27O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s6s8;s2s5;s14;s15;s3s4s16;s9;s10;s5;s11;s12;s15;s6;s6;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25188.inp" -scrdir="/scratch/" chk=000264816.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000264816 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 16 16 16 16 14 14 12 12 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 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 R26 R27 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 14 15 15 16 16 13 14 17 27 17 7 14 20 13 24 25 8 9 10 13 11 18 12 19 12 21 22 15 16 23 17 26 1.2349 1.2133 1.3756 0.9967 1.2081 1.4211 1.4092 1.0552 1.3899 1.0029 1.0103 1.4221 1.4143 1.4092 1.4844 1.3865 1.098 1.3882 1.0916 1.4052 1.092 1.0879 1.5006 1.3326 1.0999 1.4816 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 14 13 13 24 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 6 2 2 5 14 14 16 15 15 17 3 3 4 3 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 17 17 17 27 14 20 20 24 25 25 8 9 9 10 13 13 11 18 18 12 19 19 12 21 21 11 22 22 6 8 8 5 15 15 16 23 23 17 26 26 4 16 16 112.5215 126.159 115.7406 118.0978 123.9738 119.0658 116.8739 119.321 121.059 119.617 118.4678 120.7811 120.749 120.3185 119.8217 119.8595 121.4843 119.6772 118.8365 120.4761 119.8047 119.7181 119.568 120.4936 119.9383 117.289 123.6549 119.0493 124.3711 122.5102 113.11 123.2096 113.7711 122.9642 120.6838 124.1521 115.1636 120.2354 109.3079 130.4567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 14 14 20 20 7 7 20 20 24 24 25 25 5 5 9 9 5 5 8 8 7 7 13 13 7 7 10 10 7 7 18 18 8 8 19 19 9 9 21 21 2 2 5 5 14 14 23 23 15 15 26 26 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 7 7 7 7 14 14 14 14 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 4 16 8 9 8 9 2 15 2 15 1 8 1 8 10 13 10 13 11 18 11 18 12 19 12 19 1 6 1 6 12 21 12 21 11 22 11 22 10 22 10 22 16 23 16 23 17 26 17 26 3 4 3 4 -0.113 179.8267 -171.9291 8.6948 8.6693 -170.7068 0.7094 -178.2335 -179.9017 1.1554 176.1195 -2.9707 -0.3883 -179.4786 -176.2578 3.2258 3.1274 -177.389 177.3451 -2.4798 -2.0291 178.1459 -2.1682 177.3147 178.348 -2.1691 -16.6141 162.4146 162.8577 -18.1136 -0.1225 -179.7399 179.7024 0.085 0.0516 179.9858 -179.4355 0.4987 1.1254 -178.8092 -179.2569 0.8086 115.079 -62.2901 -65.9556 116.6752 -177.4468 2.2572 -0.3167 179.3873 176.6493 -3.419 -3.08 176.8516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6552 LenP2D= 21686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.80D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00751 0.01007 0.01255 0.01377 0.01599 0.01724 0.01764 0.01783 0.01838 0.01899 0.02013 0.02030 0.02064 0.02078 0.02113 0.02133 0.02142 0.02186 0.02947 0.04218 0.04526 0.05862 0.06720 0.13514 0.15100 0.15913 0.15979 0.15997 0.16003 0.16006 0.16038 0.16126 0.16855 0.20431 0.21940 0.22002 0.22596 0.23313 0.24085 0.24487 0.24914 0.24986 0.25089 0.27875 0.28052 0.33236 0.33512 0.33860 0.33939 0.34038 0.34580 0.34639 0.34991 0.35063 0.37399 0.38626 0.39977 0.41397 0.43239 0.43631 0.44323 0.45509 0.46232 0.46543 0.47378 0.48001 0.48445 0.49360 0.56867 0.59888 0.71995 0.87974 0.92142 0.99432 RFO step: Lambda=-8.76754309D-08. 1 2 0.00108034 0.00000063 0.00000042 0.00000004 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 R26 R27 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 2.43673 2.40776 2.65448 1.88120 2.37026 2.66066 2.63114 1.97758 2.60397 1.92019 1.92652 2.72979 2.69303 2.68620 2.83124 2.65605 2.06237 2.65673 2.07113 2.67561 2.07004 2.06810 2.82834 2.57784 2.07346 2.80318 2.07091 1.90409 2.24544 1.94581 2.09184 2.15688 2.04403 2.07974 2.06412 2.13390 2.08516 2.06633 2.10432 2.11254 2.09936 2.06475 2.11906 2.12585 2.09905 2.05792 2.10935 2.07974 2.09405 2.07976 2.09854 2.10487 2.06821 2.14141 2.07353 2.17825 2.08467 2.02026 2.22658 1.97732 2.07922 2.09394 2.16896 2.02028 2.13297 1.92729 2.22293 -0.00151 3.14056 -3.09280 0.05182 0.06336 -3.07521 -0.00559 3.13484 3.12038 -0.02237 3.04335 -0.08871 -0.02100 3.13013 -3.10191 0.04063 0.03674 -3.10391 3.11705 -0.01994 -0.02148 3.12472 -0.02638 3.08539 3.11427 -0.05715 -0.15945 2.97218 2.98311 -0.16844 -0.00540 -3.13601 3.13145 0.00083 0.00002 3.13537 -3.11242 0.02293 0.01633 -3.11899 -3.13632 0.01153 3.08465 -0.04411 -0.05585 3.09858 -3.13319 0.00640 -0.00509 3.13450 3.13866 -0.00243 -0.00110 3.14101 0.00000 0.00006 0.00000 0.00000 0.00005 0.00002 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00008 0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00005 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00005 -0.00002 -0.00002 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00006 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00016 -0.00016 0.00000 -0.00004 0.00005 -0.00002 0.00006 -0.00006 -0.00001 -0.00008 0.00005 0.00028 0.00027 0.00010 0.00009 -0.00018 -0.00032 0.00001 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00010 -0.00005 -0.00009 -0.00004 0.00009 0.00006 0.00007 0.00004 0.00005 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00002 -0.00002 -0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00009 0.00014 -0.00003 -0.00004 -0.00008 -0.00009 -0.00015 -0.00002 -0.00014 -0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00005 0.00005 0.00004 0.00008 0.00000 -0.00002 0.00003 0.00013 0.00004 0.00007 0.00010 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00004 0.00002 0.00008 0.00007 -0.00018 0.00011 0.00019 -0.00007 -0.00008 0.00000 0.00000 0.00000 -0.00011 0.00008 0.00002 0.00005 -0.00003 -0.00002 0.00009 0.00008 -0.00017 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00025 0.00006 0.00019 0.00009 -0.00006 -0.00003 0.00016 -0.00026 0.00010 0.00003 -0.00010 0.00007 0.00007 -0.00002 -0.00005 -0.00003 -0.00005 -0.00104 -0.00106 -0.00068 -0.00070 0.00020 0.00034 -0.00019 -0.00005 0.00081 0.00060 0.00028 0.00008 -0.00036 -0.00047 -0.00033 -0.00045 0.00031 0.00037 0.00028 0.00035 0.00014 0.00033 0.00025 0.00044 0.00160 0.00181 0.00148 0.00169 -0.00003 -0.00015 -0.00010 -0.00022 0.00012 0.00007 -0.00007 -0.00012 -0.00018 -0.00013 -0.00005 0.00000 0.00047 0.00037 0.00035 0.00025 -0.00009 -0.00002 0.00001 0.00008 0.00012 0.00009 0.00006 0.00003 -0.00001 0.00006 -0.00002 -0.00002 0.00005 0.00001 0.00006 0.00006 0.00000 -0.00001 0.00004 0.00014 0.00004 0.00007 0.00009 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00007 0.00006 0.00010 0.00003 0.00011 0.00007 -0.00017 0.00010 0.00021 -0.00010 -0.00007 -0.00002 0.00002 0.00000 -0.00009 0.00006 0.00003 0.00004 -0.00003 -0.00001 0.00008 0.00007 -0.00015 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00021 0.00006 0.00015 0.00009 -0.00002 -0.00007 0.00032 -0.00042 0.00010 -0.00001 -0.00004 0.00005 0.00013 -0.00008 -0.00006 -0.00010 0.00000 -0.00076 -0.00080 -0.00057 -0.00061 0.00002 0.00002 -0.00018 -0.00018 0.00081 0.00061 0.00027 0.00006 -0.00046 -0.00052 -0.00042 -0.00049 0.00039 0.00043 0.00035 0.00040 0.00018 0.00038 0.00025 0.00044 0.00152 0.00174 0.00146 0.00167 -0.00004 -0.00020 -0.00008 -0.00025 0.00013 0.00007 -0.00006 -0.00012 -0.00021 -0.00015 -0.00004 0.00002 0.00044 0.00039 0.00043 0.00038 -0.00012 -0.00006 -0.00007 -0.00001 -0.00003 0.00008 -0.00008 0.00003 2.43672 2.40782 2.65446 1.88118 2.37032 2.66067 2.63120 1.97763 2.60397 1.92018 1.92656 2.72993 2.69307 2.68627 2.83132 2.65602 2.06235 2.65671 2.07112 2.67563 2.07005 2.06811 2.82832 2.57777 2.07352 2.80328 2.07094 1.90420 2.24551 1.94564 2.09194 2.15709 2.04393 2.07967 2.06410 2.13393 2.08515 2.06623 2.10438 2.11257 2.09940 2.06472 2.11905 2.12593 2.09912 2.05778 2.10935 2.07974 2.09404 2.07974 2.09857 2.10485 2.06799 2.14147 2.07368 2.17834 2.08465 2.02019 2.22691 1.97689 2.07932 2.09393 2.16892 2.02034 2.13310 1.92721 2.22287 -0.00161 3.14056 -3.09356 0.05103 0.06278 -3.07582 -0.00557 3.13486 3.12020 -0.02255 3.04416 -0.08810 -0.02073 3.13019 -3.10237 0.04010 0.03632 -3.10439 3.11744 -0.01950 -0.02112 3.12511 -0.02619 3.08577 3.11452 -0.05670 -0.15793 2.97392 2.98456 -0.16677 -0.00543 -3.13622 3.13137 0.00058 0.00016 3.13545 -3.11248 0.02281 0.01613 -3.11914 -3.13636 0.01155 3.08508 -0.04372 -0.05541 3.09896 -3.13331 0.00634 -0.00516 3.13448 3.13863 -0.00235 -0.00118 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000021 0.004671 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334320e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 14 15 15 16 16 13 14 17 27 17 7 14 20 13 24 25 8 9 10 13 11 18 12 19 12 21 22 15 16 23 17 26 1.2895 1.2741 1.4047 0.9955 1.2543 1.408 1.3923 1.0465 1.378 1.0161 1.0195 1.4445 1.4251 1.4215 1.4982 1.4055 1.0914 1.4059 1.096 1.4159 1.0954 1.0944 1.4967 1.3641 1.0972 1.4834 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 7 14 13 13 24 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 6 2 2 5 14 14 16 15 15 17 3 3 4 3 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 17 17 17 27 14 20 20 24 25 25 8 9 9 10 13 13 11 18 18 12 19 19 12 21 21 11 22 22 6 8 8 5 15 15 16 23 23 17 26 26 4 16 16 109.0961 128.6544 111.4867 119.8538 123.58 117.1143 119.1605 118.2654 122.2636 119.4708 118.3917 120.5685 121.0398 120.2845 118.3017 121.4132 121.802 120.2666 117.9102 120.857 119.1601 119.9799 119.1614 120.2373 120.6003 118.4995 122.6936 118.8046 124.8042 119.4431 115.7527 127.5737 113.2918 119.1305 119.9739 124.2722 115.7538 122.21 110.4255 127.3645 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 14 14 20 20 7 7 20 20 24 24 25 25 5 5 9 9 5 5 8 8 7 7 13 13 7 7 10 10 7 7 18 18 8 8 19 19 9 9 21 21 2 2 5 5 14 14 23 23 15 15 26 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 17 17 7 7 7 7 14 14 14 14 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 4 16 8 9 8 9 2 15 2 15 1 8 1 8 10 13 10 13 11 18 11 18 12 19 12 19 1 6 1 6 12 21 12 21 11 22 11 22 10 22 10 22 16 23 16 23 17 26 17 26 3 4 3 -0.0863 179.9411 -177.2043 2.9691 3.63 -176.1966 -0.3201 179.6132 178.7847 -1.2819 174.371 -5.0827 -1.2032 179.3431 -177.7263 2.3278 2.1053 -177.8407 178.594 -1.1422 -1.2306 179.0332 -1.5112 176.78 178.4344 -3.2743 -9.1361 170.2934 170.9194 -9.6511 -0.3092 -179.6802 179.4187 0.0476 0.0014 179.6437 -178.3285 1.3138 0.9359 -178.7051 -179.6982 0.6609 176.7374 -2.5273 -3.1998 177.5356 -179.5185 0.3666 -0.2917 179.5934 179.8319 -0.139 -0.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:12,11,10,9,15,16,8,7,14,17,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1,17.1/rA:27O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s6s8;s2s5;s14;s15;s3s4s16;s9;s10;s5;s11;s12;s15;s6;s6;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.953623 0.000000 5.653745 5.656298 0.000000 6.024318 5.207054 2.241829 0.000000 2.645728 2.321276 5.263585 5.174898 0.000000 2.242899 6.438180 7.540410 8.194784 4.240763 0.000000 2.920987 2.936269 6.586308 6.595552 1.421063 3.759571 0.000000 2.399998 4.337703 7.191487 7.419908 2.453766 2.477682 1.422078 0.000000 4.328630 2.803318 7.537682 7.401708 2.468495 4.911021 1.414300 2.451625 0.000000 3.640058 5.279832 8.571942 8.803336 3.730328 2.904990 2.432813 1.409191 2.793565 0.000000 5.098023 4.122969 8.840055 8.772844 3.732691 5.114015 2.429511 2.817625 1.386529 2.413876 0.000000 4.826519 5.207752 9.310294 9.407030 4.233432 4.281858 2.813194 2.440514 2.423524 1.388163 1.405222 0.000000 1.234863 5.119424 6.646183 7.074163 2.878726 1.389920 2.527112 1.484392 3.816947 2.515594 4.301714 3.797113 0.000000 3.906295 1.213281 4.819247 4.454886 1.409186 5.616997 2.523557 3.784359 2.988408 4.953434 4.373974 5.200095 4.270136 0.000000 4.231862 2.383486 3.579938 2.954965 2.428519 6.257438 3.799156 4.858586 4.463571 6.158808 5.843948 6.579002 4.952542 1.500632 0.000000 4.243816 3.400956 2.331418 2.444966 3.081234 6.245408 4.453125 5.291843 5.301551 6.654725 6.645414 7.239189 5.090272 2.493674 1.332637 0.000000 5.261069 4.688710 1.375648 1.208141 4.470183 7.336150 5.870296 6.637729 6.741660 8.026981 8.094523 8.671154 6.261426 3.855919 2.446699 1.481639 0.000000 5.021867 2.070217 7.390978 7.087295 2.706893 5.880874 2.179573 3.447103 1.098045 3.891588 2.155033 3.417742 4.702741 2.665751 4.144455 5.107233 6.507403 0.000000 3.933588 6.325352 9.195475 9.531935 4.615211 2.581627 3.425599 2.168089 3.884924 1.091590 3.398169 2.140155 2.728611 5.913803 7.025186 7.420359 8.737791 4.982916 0.000000 1.808908 3.232249 4.814921 4.839048 1.055170 3.768766 2.105999 2.597116 3.383912 3.992809 4.528868 4.778220 2.436958 2.121276 2.535391 2.876519 4.115543 3.742589 4.695994 0.000000 6.173746 4.538685 9.627125 9.476437 4.614780 6.177005 3.418899 3.909572 2.149442 3.401803 1.092009 2.165306 5.393529 5.030224 6.523902 7.397715 8.840684 2.476002 4.295181 5.490504 0.000000 5.768377 6.204581 10.379942 10.493847 5.320927 4.926194 3.900972 3.426076 3.405747 2.154810 2.164275 1.087906 4.669374 6.266224 7.659538 8.323095 9.757376 4.310036 2.466785 5.847424 2.489547 0.000000 4.954353 2.800303 4.035322 2.741577 3.178012 7.052921 4.482100 5.582532 5.013940 6.839061 6.380316 7.186462 5.717340 2.189103 1.099865 2.140250 2.710056 4.580146 7.719155 3.289564 6.982722 8.248550 0.000000 3.170241 6.894079 8.393734 9.083936 4.830889 1.002940 4.091276 2.712008 5.035621 2.641385 4.974036 3.944665 2.120317 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178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V -18.80781 -18.76647 -18.75556 -18.75500 -14.03757 -14.03134 -10.03963 -10.02681 -10.01847 -9.97184 -9.93798 -9.93609 -9.93538 -9.92822 -9.91993 -9.91658 -9.90973 -1.03720 -0.99507 -0.99101 -0.94940 -0.86794 -0.84404 -0.79523 -0.75321 -0.71259 -0.69507 -0.64337 -0.60538 -0.58879 -0.56052 -0.54634 -0.52232 -0.50843 -0.48633 -0.47631 -0.46456 -0.44421 -0.42676 -0.42266 -0.41337 -0.41181 -0.40191 -0.39721 -0.38823 -0.38233 -0.36681 -0.36032 -0.34259 -0.33964 -0.33795 -0.32701 -0.28811 -0.28263 -0.27167 -0.25075 -0.24573 -0.24056 -0.23477 -0.21833 -0.21089 -0.10113 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2.468313 7.171444 6.721352 8.275942 4.822334 1.019471 4.599799 3.392058 5.847640 3.918958 6.135799 5.322234 2.053929 6.136497 6.547458 5.981786 7.049620 6.754473 3.546438 4.070708 7.213733 5.949634 7.643996 1.755369 0.000000 2.645215 4.155619 2.471803 3.367258 2.735027 4.912319 4.003932 4.427867 5.214615 5.848353 6.446703 6.725923 3.820425 2.907490 2.178411 1.095878 2.194088 5.343823 6.445372 2.005526 7.368509 7.795089 3.130779 5.838980 4.935604 0.000000 5.797463 6.804766 0.995488 2.401960 6.090353 7.917804 7.431228 7.865520 8.547616 9.280381 9.845038 10.183699 7.070299 5.788010 4.410268 3.238279 1.969542 8.483056 9.798809 5.460382 10.708959 11.252991 4.604533 8.909309 7.622504 3.458569 0.000000 0.8010348 0.2458683 0.1883189 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= 183 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6561 LenP2D= 21735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.186522050870 -834.285742823259 -0.099220772389 -834.372088377284 -0.086345554025 -833.660279269209 0.711809108076 -834.501082705282 -0.840803436073 -834.498231986782 0.002850718500 -834.536577868045 -0.038345881263 -834.565331063072 -0.028753195028 -834.566294377473 -0.000963314401 -834.566342960240 -0.000048582767 -834.566356135960 -0.000013175721 -834.566413879938 -0.000057743978 -834.566413181481 0.000000698458 -834.566414214480 -0.000001033000 -834.566414207833 0.000000006647 -834.566414255400 -0.000000047567 -834.566414256722 -0.000000001323 -834.566414256771 -0.000000000049 -834.566414256802 -0.000000000031 -834.566414256816 -0.000000000014 -834.566414257 20 8.315806281594e+02 -4.175683548177e+03 1.397786997710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78574349e+00 1.03519523e+00 1.18340508e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.061695435 0.014769849 -0.022042637 0.004842896 -0.076222109 -0.010245767 -0.005499805 0.010072515 0.031007707 -0.028903684 -0.003222230 -0.066761942 -0.007597606 0.005731666 0.000917756 0.003716132 -0.007451920 -0.003055324 -0.017073721 0.002109494 -0.003786016 0.003601456 0.003806863 0.001427964 -0.012382872 -0.012209417 -0.005799228 0.002344800 0.009087344 0.005322644 0.010514473 -0.005633796 0.000481970 0.011092559 -0.006920730 -0.000441633 0.045490253 0.000609684 0.022297564 0.001924335 0.074203415 0.010834263 0.017105496 -0.012192044 -0.022451634 -0.014055589 0.013075938 0.015626738 0.024928278 -0.001595726 0.043072049 0.002251948 0.005683745 0.002075183 0.002176596 0.001930409 -0.000125294 0.008486081 -0.010524911 0.001036025 0.000251194 -0.002095900 -0.000734965 0.004730751 -0.000104556 0.000520641 -0.005219923 0.000505786 0.003233786 0.011337778 -0.005641250 0.004825303 -0.006880351 0.005942740 -0.001524241 0.001241758 -0.001488437 -0.002210744 0.003272203 -0.002226421 -0.003500168 0.076222109 0.019549537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.587091893108 -834.587140947285 -0.000049054177 -834.587140204688 0.000000742597 -834.587141252905 -0.000001048217 -834.587141308439 -0.000000055534 -834.587141327751 -0.000000019312 -834.587141328449 -0.000000000698 -834.587141328532 -0.000000000083 -834.587141328567 -0.000000000035 -834.587141329 9 8.307460772392e+02 -4.168377343229e+03 1.394592260100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.815027 -18.769649 -18.763846 -18.749073 -14.046998 -14.039095 -10.043910 -10.037372 -10.017866 -9.977781 -9.945404 -9.940223 -9.939667 -9.936936 -9.927185 -9.924304 -9.915071 -1.019029 -0.975068 -0.958403 -0.939075 -0.871651 -0.853934 -0.792669 -0.747580 -0.712116 -0.695630 -0.642636 -0.608523 -0.593124 -0.563865 -0.550074 -0.526593 -0.513251 -0.491718 -0.474489 -0.460451 -0.440945 -0.426952 -0.421276 -0.411531 -0.407095 -0.400865 -0.397224 -0.383152 -0.382447 -0.361647 -0.356517 -0.345816 -0.341110 -0.338699 -0.329633 -0.290280 -0.280686 -0.261592 -0.256101 -0.249183 -0.241269 -0.239117 -0.212997 -0.211453 -0.123605 -0.092939 -0.054542 -0.012980 -0.006817 0.029207 0.037738 0.041002 0.075554 0.083731 0.101554 0.108088 0.116297 0.122797 0.135683 0.143850 0.144513 0.163160 0.172765 0.185823 0.190247 0.198108 0.204541 0.224287 0.235776 0.238602 0.248090 0.256609 0.260167 0.269149 0.276040 0.278766 0.282267 0.285959 0.289029 0.316834 0.324365 0.331001 0.338482 0.351086 0.354690 0.359332 0.365753 0.368000 0.371685 0.380933 0.385910 0.395914 0.399882 0.404139 0.413288 0.415009 0.421268 0.439779 0.444190 0.463978 0.478788 0.489611 0.501553 0.508196 0.508254 0.521210 0.557810 0.572249 0.590089 0.598986 0.604949 0.605282 0.609134 0.628906 0.643062 0.673449 0.684661 0.729591 0.742896 0.759459 0.761133 0.762806 0.773956 0.789081 0.789233 0.807391 0.833318 0.863350 0.887471 0.900472 0.910793 0.927383 0.941701 0.958028 0.974907 0.998057 1.012710 1.015340 1.049426 1.073279 1.075456 1.112303 1.152486 1.181589 1.238676 1.255604 1.297985 1.326030 1.369156 1.393851 1.433449 1.468418 1.560178 1.701236 1.725631 1.736109 22.241233 22.330311 22.447420 22.489310 22.556373 22.557329 22.576021 22.652606 22.674838 22.695297 22.760401 31.431175 31.521160 41.449436 41.527354 41.551582 41.556729 29.116158 29.117285 29.117274 29.117256 22.045568 22.043102 15.957520 15.957940 15.957764 15.956145 15.953832 15.952924 15.955014 15.954688 15.955505 15.955495 15.953808 2.510059 2.419936 2.467961 2.850396 2.090259 2.152405 1.589935 1.644678 1.648287 1.711121 1.744754 1.724290 1.599875 1.624971 1.636382 1.475271 1.591055 1.385029 1.388126 1.558330 1.753738 1.571152 1.703843 1.985088 1.324527 1.494549 1.401514 1.669248 1.864128 1.650705 2.201779 1.522744 1.219415 2.133978 1.447561 1.421511 2.275110 1.682656 2.018567 1.269948 2.392034 2.428225 2.438976 1.621645 1.843239 1.743403 1.626531 2.185449 1.872476 1.414305 1.586230 1.972083 1.321233 1.579131 1.936396 1.498035 1.613374 1.360708 1.696800 1.814289 1.793597 1.982276 2.053188 1.909042 1.599585 1.122886 1.884345 1.317648 1.460301 1.462830 1.605736 1.478250 1.408065 1.649716 2.060684 1.417358 1.304995 1.332023 1.313948 2.044048 1.897491 1.374466 1.868947 1.518998 1.642290 2.020635 1.505213 1.472405 1.951392 2.020658 2.001559 1.845421 1.906330 2.048387 2.200861 2.196656 1.934414 2.827957 1.564843 3.040803 2.293392 2.268139 2.250571 2.072370 2.264756 2.014712 3.087054 2.000908 2.519050 2.360909 2.234456 3.315301 2.000608 2.129177 2.656259 2.555779 2.635530 2.613251 2.746959 2.656923 2.622022 2.520664 2.525492 2.779680 2.679621 2.699058 2.820839 2.588045 2.840772 2.762147 3.084352 2.954999 2.967409 2.861464 2.874038 2.821902 2.819048 2.907221 2.854815 2.802587 2.795102 2.895321 2.583677 3.048934 2.866914 2.971680 2.784971 2.910953 3.033576 3.153863 3.649832 3.306685 4.826599 5.126881 5.076906 5.139362 57.412623 57.410273 57.404247 57.402928 57.389294 57.399885 57.403553 57.395926 57.398903 57.393619 57.382128 80.073790 80.072668 105.854751 105.842632 105.843474 105.843240 8.307460772392D+02 PT2681.400S Mon Mar 5 23:18:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.297671 -0.200915 -0.428371 -0.209375 -0.484508 -0.638411 0.317101 0.125247 -0.320855 -0.322905 -0.235595 -0.270464 0.192431 0.148256 -0.264683 -0.266073 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13246 0.85926 0.96057 0.88487 1.02035 1.23897 1.13368 0.22680 0.45961 0.43167 1.13253 0.85916 0.97447 0.86527 1.32520 1.03179 1.01285 0.44345 0.24646 0.36706 1.13238 0.85935 0.95582 0.89304 1.09853 1.10283 1.23753 0.31363 0.33966 0.49075 1.13255 0.85915 0.97868 0.85162 1.16233 1.16793 1.04047 0.30687 0.37315 0.36336 1.15913 0.83105 0.82248 0.76724 0.96399 1.05482 1.10804 0.10801 0.22877 0.42408 1.15911 0.83130 0.82509 0.73226 1.00538 1.02388 1.11777 0.21449 0.28681 0.42933 1.17441 0.81393 0.76496 0.35249 0.82725 0.92451 0.81016 -0.09751 -0.06478 0.13556 1.17426 0.81395 0.74403 0.48506 0.91406 0.86943 0.84373 -0.13205 -0.00588 0.19584 1.17435 0.81405 0.75395 0.55391 0.93284 0.90740 0.78666 0.04023 0.15183 0.22217 1.17438 0.81403 0.75215 0.55189 0.91489 0.90989 0.78709 0.01829 0.14618 0.23303 1.17444 0.81409 0.75872 0.54161 0.92449 0.90831 0.76367 -0.00094 0.12412 0.21014 1.17438 0.81416 0.75237 0.53607 0.94074 0.88462 0.79003 0.14931 0.03353 0.20066 1.17457 0.81396 0.79194 0.23491 0.84549 0.86051 0.76770 0.04935 0.11774 0.13130 1.17452 0.81412 0.79345 0.23783 0.89591 0.83830 0.76183 0.06663 0.08214 0.15813 1.17448 0.81392 0.76372 0.57905 0.91578 0.91480 0.74824 0.10685 0.05064 0.17880 1.17440 0.81403 0.76013 0.54009 0.89186 0.92546 0.79288 0.06423 0.07641 0.21139 1.17465 0.81395 0.80781 0.23702 0.92316 0.77547 0.73921 0.12430 0.08901 0.15310 0.50292 0.17871 0.51957 0.28461 0.46192 0.15164 0.51464 0.24860 0.51508 0.25004 0.50334 0.21836 0.49271 0.17992 0.48554 0.16867 0.50763 0.21640 0.47304 0.14517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.348262 -0.258243 -0.423527 -0.236103 -0.467606 -0.625416 0.359038 0.097566 -0.337399 -0.301821 -0.218664 -0.275871 0.212536 0.177146 -0.246279 -0.250888 0.162314 0.318369 0.195815 0.386442 0.236752 0.234875 0.278295 0.327377 0.345792 0.275969 0.381794 0.00000 2.18851644e+00 1.63649577e+00 1.13868839e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5627 4.1596 2.8943 7.5247 -82.4897 -96.7249 -97.8616 -5.0978 1.5927 4.5661 9.8690 -4.3661 -5.5029 -5.0978 1.5927 4.5661 114.9508 75.8251 -1.7951 40.6209 83.4693 44.8106 19.0647 30.8020 22.1536 31.0350 -4720.1836 -1337.9238 -387.1550 -242.6013 -295.3727 166.3091 -207.1481 -150.8797 -251.5175 -877.8996 -918.0410 -257.3067 -4.6160 -29.6409 102.7470 0 -834.5871413 8.678E-9 2.136E-5 7.3373864,-3.2461086,-4.0912779,-3.7900999,1.1841273,3.3947752 C01 [X(C11H10N2O4)] 2.1885164 1.6364958 1.1386884 @ 0.000002798 0.000044589 0.000022813 -0.000018567 -0.000057158 -0.000020854 0.000002852 -0.000004120 -0.000004643 -0.000023345 -0.000033715 -0.000021465 -0.000010366 -0.000016668 0.000004306 -0.000010496 -0.000027525 -0.000018130 -0.000033353 -0.000018706 -0.000014186 0.000007201 0.000032892 0.000014236 0.000028607 -0.000021586 0.000000618 0.000001775 -0.000020171 -0.000006173 -0.000015415 -0.000004930 -0.000004113 0.000010399 0.000018631 0.000012852 0.000015510 -0.000002307 -0.000003537 -0.000022775 -0.000004983 -0.000012152 0.000012013 0.000101972 0.000044384 0.000016515 -0.000042758 -0.000018225 -0.000017829 0.000040844 0.000016840 0.000006889 0.000009189 -0.000000884 0.000007199 -0.000010087 0.000006194 0.000018456 0.000010616 0.000005181 0.000000578 -0.000006068 0.000005453 0.000002519 -0.000006967 0.000001678 0.000007108 -0.000027892 -0.000009812 0.000004291 0.000017589 -0.000006842 -0.000008793 0.000014218 0.000004751 0.000009159 0.000003275 0.000001601 0.000007070 0.000011826 0.000000109 224.12869999999987 AuxInfo=1/0/N:12,11,10,9,15,16,8,7,14,17,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1,17.1/rA:27O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s6s8;s2s5;s14;s15;s3s4s16;s9;s10;s5;s11;s12;s15;s6;s6;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000264816 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:12,11,10,9,15,16,8,7,14,17,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1,17.1/rA:27O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s6s8;s2s5;s14;s15;s3s4s16;s9;s10;s5;s11;s12;s15;s6;s6;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11119.inp" -scrdir="/scratch/" chk=000264816-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 000264816 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 16 16 16 16 14 14 12 12 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 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000119 0.000032 0.054876 0.013873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.081040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.4518758515 190 448 190 61 61 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:12,11,10,9,15,16,8,7,14,17,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1,17.1/rA:27O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s6s8;s2s5;s14;s15;s3s4s16;s9;s10;s5;s11;s12;s15;s6;s6;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937532 0.000000 4.818446 6.025936 0.000000 6.005720 5.128307 2.329087 0.000000 2.599416 2.363717 5.139124 5.233784 0.000000 2.292842 6.541304 6.967989 8.276029 4.243308 0.000000 2.939492 2.999503 6.461025 6.639902 1.407958 3.789080 0.000000 2.448348 4.424033 6.870578 7.483786 2.448540 2.476472 1.444544 0.000000 4.361374 2.895488 7.609620 7.449460 2.481004 4.948611 1.425088 2.478540 0.000000 3.720550 5.386396 8.285096 8.878805 3.737513 2.902319 2.461718 1.421475 2.821955 0.000000 5.159205 4.241195 8.887445 8.840383 3.755751 5.145472 2.454905 2.845033 1.405521 2.433325 0.000000 4.913844 5.331788 9.196920 9.489824 4.257731 4.304098 2.850429 2.470502 2.453884 1.405883 1.415871 0.000000 1.289461 5.191514 6.086248 7.137014 2.874133 1.377964 2.555919 1.498226 3.854390 2.541957 4.342985 3.841286 0.000000 3.795735 1.274131 4.939317 4.426222 1.392341 5.612997 2.523871 3.786328 3.041236 4.979355 4.444150 5.259057 4.246462 0.000000 4.101599 2.395474 3.645541 2.931944 2.447359 6.236912 3.811689 4.862187 4.520314 6.183885 5.916031 6.638629 4.921546 1.496694 0.000000 3.615647 3.677834 2.372325 2.456006 2.939280 5.879226 4.333857 5.051645 5.342333 6.459761 6.677318 7.166882 4.694684 2.567280 1.364134 0.000000 4.833205 4.853433 1.404688 1.254290 4.419794 7.095325 5.816936 6.499667 6.795031 7.915226 8.145793 8.649311 6.010621 3.900574 2.466415 1.483378 0.000000 5.015607 2.146839 7.598730 7.104952 2.703962 5.905804 2.167188 3.458471 1.091359 3.913197 2.183011 3.449896 4.719954 2.721478 4.202579 5.245406 6.619876 0.000000 4.043563 6.436420 8.807686 9.623427 4.630979 2.580747 3.463043 2.189125 3.917189 1.095995 3.415639 2.149467 2.767746 5.940398 7.049894 7.173983 8.587724 5.008462 0.000000 1.679329 3.284702 4.475413 5.006600 1.046487 3.661673 2.038837 2.494279 3.354816 3.907817 4.492651 4.724083 2.325679 2.117634 2.601239 2.563487 4.008518 3.721433 4.617410 0.000000 6.234206 4.653542 9.771874 9.535739 4.639211 6.215573 3.442146 3.940436 2.162361 3.427938 1.095418 2.180518 5.438329 5.110426 6.606399 7.496751 8.938605 2.508214 4.318644 5.464076 0.000000 5.865741 6.341099 10.263478 10.583766 5.351807 4.944351 3.944704 3.458435 3.445658 2.173432 2.186306 1.094391 4.714538 6.336237 7.728411 8.257474 9.739214 4.357553 2.470224 5.796519 2.520377 0.000000 5.198323 2.559313 4.025679 2.617465 3.397420 7.325040 4.680433 5.844486 5.163570 7.113711 6.567673 7.435529 6.000390 2.177777 1.097229 2.126506 2.659499 4.638202 8.028314 3.680160 7.131119 8.509886 0.000000 3.231012 7.031906 7.953832 9.186460 4.845217 1.016119 4.125577 2.704011 5.074530 2.605455 4.994461 3.940403 2.116638 6.228392 7.004715 6.763658 8.028497 6.106840 1.965389 4.424251 6.005389 4.391205 8.074599 0.000000 2.468312 7.171444 6.721351 8.275942 4.822333 1.019471 4.599799 3.392058 5.847640 3.918958 6.135800 5.322234 2.053929 6.136498 6.547458 5.981786 7.049620 6.754473 3.546438 4.070708 7.213732 5.949634 7.643997 1.755370 0.000000 2.645215 4.155620 2.471803 3.367259 2.735028 4.912319 4.003932 4.427866 5.214615 5.848353 6.446702 6.725923 3.820425 2.907491 2.178411 1.095880 2.194089 5.343823 6.445372 2.005526 7.368508 7.795089 3.130780 5.838979 4.935604 0.000000 5.797463 6.804766 0.995488 2.401959 6.090353 7.917804 7.431227 7.865520 8.547615 9.280381 9.845038 10.183699 7.070299 5.788010 4.410267 3.238278 1.969542 8.483055 9.798809 5.460383 10.708958 11.252990 4.604532 8.909309 7.622503 3.458569 0.000000 C11H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:12,11,10,9,15,16,8,7,14,17,13,6,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1,17.1/rA:27O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s6s8;s2s5;s14;s15;s3s4s16;s9;s10;s5;s11;s12;s15;s6;s6;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8010347 0.2458683 0.1883189 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= 7503 NPrTT= 39168 LenC2= 6561 LenP2D= 21735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.211346423925 -834.301280871184 -0.089934447259 -834.383193251607 -0.081912380424 -833.780060045191 0.603133206417 -834.544808439460 -0.764748394269 -834.579734195879 -0.034925756419 -834.586048873994 -0.006314678115 -834.587123764259 -0.001074890265 -834.587193373300 -0.000069609041 -834.587201910875 -0.000008537575 -834.587135656699 0.000066254176 -834.587134439557 0.000001217142 -834.587136020013 -0.000001580456 -834.587135996306 0.000000023707 -834.587136048264 -0.000000051958 -834.587136051797 -0.000000003533 -834.587136052047 -0.000000000249 -834.587136052108 -0.000000000061 -834.587136052098 0.000000000010 -834.587136052 19 8.307461129483e+02 -4.168377496096e+03 1.394592371244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 6.78D+02 1.59D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 2.06D+02 3.25D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 9.62D-01 1.23D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 8.31D-04 2.89D-03. 70 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.53D-07 4.45D-05. 17 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.63D-11 3.89D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 2.02D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.528 -6.370 181.392 0.556 -0.089 58.405 459.748 -4.650 421.172 3.346 -4.073 85.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.600S Mon Mar 5 23:23:47 2018 -18.81502 -18.76965 -18.76384 -18.74906 -14.04700 -14.03909 -10.04391 -10.03737 -10.01786 -9.97779 -9.94541 -9.94022 -9.93967 -9.93693 -9.92719 -9.92431 -9.91507 -1.01903 -0.97507 -0.95840 -0.93907 -0.87165 -0.85393 -0.79267 -0.74758 -0.71212 -0.69563 -0.64264 -0.60852 -0.59312 -0.56386 -0.55007 -0.52659 -0.51325 -0.49172 -0.47449 -0.46045 -0.44094 -0.42695 -0.42128 -0.41153 -0.40709 -0.40086 -0.39723 -0.38315 -0.38245 -0.36165 -0.35651 -0.34582 -0.34111 -0.33870 -0.32963 -0.29028 -0.28068 -0.26159 -0.25610 -0.24918 -0.24127 -0.23911 -0.21299 -0.21145 -0.12360 -0.09294 -0.05454 -0.01298 -0.00681 0.02921 0.03774 0.04101 0.07555 0.08373 0.10155 0.10809 0.11630 0.12279 0.13567 0.14387 0.14452 0.16316 0.17278 0.18582 0.19025 0.19813 0.20454 0.22427 0.23577 0.23858 0.24811 0.25661 0.26014 0.26915 0.27604 0.27879 0.28226 0.28595 0.28904 0.31682 0.32436 0.33099 0.33846 0.35111 0.35471 0.35933 0.36576 0.36801 0.37171 0.38092 0.38588 0.39593 0.39990 0.40409 0.41327 0.41501 0.42129 0.43977 0.44420 0.46398 0.47877 0.48960 0.50156 0.50821 0.50827 0.52123 0.55781 0.57225 0.59009 0.59899 0.60495 0.60528 0.60914 0.62889 0.64306 0.67345 0.68466 0.72958 0.74291 0.75945 0.76114 0.76280 0.77393 0.78907 0.78924 0.80740 0.83329 0.86335 0.88746 0.90047 0.91079 0.92740 0.94170 0.95803 0.97484 0.99807 1.01273 1.01533 1.04940 1.07329 1.07539 1.11226 1.15247 1.18162 1.23868 1.25559 1.29799 1.32603 1.36915 1.39380 1.43347 1.46841 1.56018 1.70125 1.72563 1.73612 22.24123 22.33031 22.44742 22.48931 22.55637 22.55733 22.57602 22.65261 22.67484 22.69530 22.76040 31.43117 31.52116 41.44944 41.52736 41.55159 41.55674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.348251 -0.258296 -0.423533 -0.236095 -0.467640 -0.625422 0.359035 0.097673 -0.337451 -0.301755 -0.218673 -0.275895 0.212529 0.177290 -0.246227 -0.250926 0.162310 0.318325 0.195771 0.386425 0.236740 0.234889 0.278255 0.327367 0.345792 0.275969 0.381794 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 17 O O O O N N C C C C C C C C C C C -0.348251 -0.258296 -0.041739 -0.236095 -0.081215 0.047737 0.359035 0.097673 -0.019126 -0.105984 0.018067 -0.041005 0.212529 0.177290 0.032027 0.025043 0.162310 0.00000 2.10469677e+00 2.07707316e+00 1.43507398e-01 2.52527907e+02 -6.37042631e+00 1.81392075e+02 5.56436886e-01 -8.94343967e-02 5.84053540e+01 -5.4709 -3.4753 -0.0008 -0.0006 0.0004 2.2434 12.6373 33.3417 42.4847 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4340 33.2570 42.4758 59.8766 99.3410 131.7446 141.1116 160.0778 174.3386 197.5647 260.3165 281.7272 319.5424 377.1952 396.7164 407.2338 460.1791 484.0117 502.7069 528.0060 555.3384 562.9268 587.5161 589.1299 606.2660 646.5830 676.2456 694.4161 731.4289 752.7980 761.0744 784.9227 844.9040 883.2430 897.0933 924.8947 950.0079 954.2753 961.4645 1010.3612 1015.2322 1040.0076 1047.2322 1059.1635 1100.2563 1149.3589 1183.0188 1231.1124 1246.6102 1261.7081 1269.8073 1315.8551 1341.2382 1350.5396 1402.0782 1435.1254 1455.5872 1508.4222 1555.4608 1570.8953 1608.5217 1617.8944 1635.8642 1645.2348 1663.3007 3101.3971 3127.9105 3143.2425 3146.6495 3153.0291 3167.2988 3190.0190 3522.4273 3537.8477 3690.1788 6.5006 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