Gaussian 09 GINC-KIMIK2035 CBGUSER 000257468 EM64L-G09RevD.01 23-Feb-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 230.17629999999986 0 1 AuxInfo=1/0/N:16,14,12,13,9,11,8,10,7,15,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27SO1O1OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s6;s9;s10s12;s11;s4s5s10;s14;s6;s8;s9;s11;s11;s12;s13;s14;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8736.inp" -scrdir="/scratch/" chk=000257468.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 000257468 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 16 16 2 3 6 7 15 27 15 11 17 8 9 10 18 12 19 13 15 14 20 21 13 22 23 16 24 25 26 1.4475 1.4501 1.7233 1.7374 1.3802 0.9963 1.2096 1.4875 1.0308 1.3942 1.4 1.4059 1.0988 1.3986 1.0993 1.4055 1.4756 1.5094 1.1159 1.1175 1.3963 1.0903 1.0956 1.3306 1.089 1.0809 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 6 15 1 1 11 1 1 8 7 7 10 7 7 12 8 8 13 6 6 6 14 14 20 9 9 13 10 10 12 11 11 16 4 4 5 14 14 25 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 7 6 7 7 27 11 17 17 8 9 9 10 18 18 12 19 19 13 15 15 14 20 21 20 21 21 13 22 22 12 23 23 16 24 24 5 10 10 25 26 26 120.9265 108.5294 109.0119 106.4445 107.9179 102.4511 112.0448 117.2209 115.7912 111.0174 120.4045 119.2794 120.3148 119.5057 121.2118 119.2817 120.1946 119.8971 119.9076 120.2266 118.3862 121.3872 112.7994 107.4711 109.4004 110.3701 110.5807 105.9455 119.9621 119.9945 120.0433 119.795 119.4778 120.7272 122.5902 115.1616 122.2481 119.3205 111.4408 129.2384 123.5481 123.143 113.3048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 2 2 3 3 7 7 2 2 3 3 6 6 27 27 1 1 1 17 17 17 1 1 9 9 1 1 8 8 7 7 18 18 7 7 19 19 8 8 15 15 8 8 13 13 6 6 20 20 21 21 9 9 22 22 11 11 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 15 15 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 13 13 13 13 16 16 16 16 11 17 11 17 11 17 8 9 8 9 8 9 5 10 14 20 21 14 20 21 10 18 10 18 12 19 12 19 13 15 13 15 13 22 13 22 12 23 12 23 4 5 4 5 16 24 16 24 16 24 10 23 10 23 25 26 25 26 5.2128 139.3605 -126.3992 7.7485 120.4176 -105.4348 43.211 -136.3804 176.2666 -3.3249 -71.6426 108.7659 -0.3306 179.8619 81.9976 -156.1221 -41.5278 -54.2047 67.6757 -177.7301 -179.9621 -0.2898 -0.3749 179.2974 179.7074 0.0081 0.1156 -179.5837 0.41 -179.4856 -179.2686 0.8358 0.1126 -179.7977 179.8119 -0.0984 -0.1849 179.7633 179.7075 -0.3443 -177.0265 3.1903 3.0792 -176.704 -88.6286 91.2679 151.1414 -28.9621 34.2405 -145.863 -0.0769 179.9755 179.8334 -0.1142 179.9861 0.7785 0.0969 -179.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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= 38043 LenC2= 6675 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00295 0.00572 0.00818 0.01088 0.01689 0.01738 0.01785 0.01953 0.02029 0.02074 0.02085 0.02093 0.02123 0.02126 0.02129 0.02160 0.03069 0.03520 0.05120 0.06091 0.06368 0.09828 0.10376 0.10681 0.11018 0.12654 0.13506 0.15279 0.15726 0.15863 0.15983 0.16000 0.16004 0.16019 0.16095 0.16390 0.16637 0.18211 0.21977 0.22101 0.22868 0.23554 0.24171 0.24551 0.24757 0.25006 0.25439 0.25865 0.26215 0.30949 0.31884 0.32117 0.33548 0.33793 0.33831 0.34265 0.34784 0.34930 0.35090 0.35298 0.36432 0.41420 0.41814 0.42691 0.44799 0.45220 0.45655 0.45922 0.47544 0.48916 0.50201 0.59571 0.96173 0.99338 RFO step: Lambda=-1.27602618D-08. 1 2 0.00070881 0.00000022 0.00000013 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 A41 A42 A43 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 D55 D56 D57 D58 3.07951 3.08469 3.59916 3.57332 2.65012 1.87953 2.36720 2.83984 1.96973 2.64285 2.65410 2.68021 2.06900 2.67357 2.06964 2.68233 2.81672 2.86430 2.09427 2.08711 2.66608 2.06798 2.06594 2.56267 2.08128 2.07077 2.07174 2.14223 1.85320 1.88074 1.92912 1.86077 1.76010 1.90222 1.94301 1.79477 1.95165 2.07086 2.04811 2.16372 2.05022 2.13437 2.09846 2.05515 2.09565 2.13211 2.09931 2.05434 2.12954 2.00768 1.82113 1.86809 1.94621 1.93378 1.87906 2.09842 2.08865 2.09611 2.09950 2.07533 2.10833 2.16314 2.03025 2.08975 2.13059 1.95944 2.19316 2.12072 2.11787 2.04442 0.47211 2.56443 -1.88818 0.20414 2.43157 -1.75930 0.55603 -2.55301 2.88584 -0.22321 -1.38227 1.79187 -0.00211 3.14081 1.37705 -2.76835 -0.77962 -0.61967 1.51811 -2.77634 -3.11702 0.00714 -0.01028 3.11388 3.11633 -0.00042 0.00918 -3.10757 0.00270 -3.13919 -3.12184 0.01945 -0.00041 -3.13795 3.11579 -0.02175 0.00548 3.13920 -3.13580 -0.00208 -3.13064 0.01234 0.01064 -3.12956 -1.97479 1.15590 2.23931 -0.91318 0.14661 -3.00589 -0.00664 -3.14021 3.13089 -0.00268 3.12877 0.00782 -0.00157 -3.12252 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00010 -0.00019 0.00000 0.00000 0.00002 -0.00012 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00009 0.00005 0.00006 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00010 0.00003 -0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00004 0.00000 -0.00004 -0.00003 0.00000 0.00003 -0.00006 0.00000 0.00006 -0.00043 -0.00028 -0.00041 -0.00027 -0.00041 -0.00026 0.00023 0.00019 0.00020 0.00016 0.00019 0.00015 -0.00004 0.00005 0.00057 0.00061 0.00065 0.00042 0.00046 0.00050 -0.00003 -0.00003 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00009 0.00000 0.00010 -0.00005 0.00002 -0.00015 -0.00007 -0.00009 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00013 0.00001 0.00005 -0.00007 0.00006 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00004 0.00003 0.00006 0.00001 0.00012 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00006 0.00009 0.00003 -0.00004 -0.00005 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00004 0.00000 -0.00004 -0.00024 -0.00007 -0.00019 -0.00001 -0.00021 -0.00004 0.00043 0.00043 0.00045 0.00044 0.00042 0.00042 0.00001 -0.00001 -0.00005 -0.00001 -0.00005 -0.00017 -0.00013 -0.00017 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00005 0.00005 -0.00004 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00018 -0.00015 -0.00031 0.00003 -0.00014 0.00004 -0.00001 0.00004 -0.00001 -0.00021 0.00004 -0.00004 0.00021 0.00008 0.00006 -0.00013 -0.00021 0.00000 0.00001 0.00002 -0.00019 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00007 0.00001 0.00006 0.00000 0.00015 0.00006 0.00018 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00019 0.00006 -0.00006 -0.00010 -0.00010 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00067 -0.00035 -0.00060 -0.00028 -0.00062 -0.00030 0.00066 0.00061 0.00065 0.00061 0.00061 0.00057 -0.00003 0.00004 0.00052 0.00060 0.00059 0.00025 0.00033 0.00032 -0.00006 -0.00002 -0.00001 0.00003 0.00006 -0.00004 0.00001 -0.00009 0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00007 0.00007 -0.00004 0.00000 -0.00006 -0.00002 0.00002 0.00010 0.00004 0.00011 -0.00008 -0.00016 -0.00030 -0.00038 -0.00006 -0.00015 0.00004 0.00000 0.00004 0.00000 -0.00008 0.00005 0.00001 0.00014 3.07959 3.08475 3.59903 3.57311 2.65012 1.87954 2.36722 2.83965 1.96969 2.64287 2.65409 2.68020 2.06900 2.67357 2.06964 2.68235 2.81670 2.86434 2.09428 2.08714 2.66607 2.06798 2.06594 2.56266 2.08129 2.07077 2.07174 2.14221 1.85321 1.88076 1.92906 1.86078 1.76016 1.90222 1.94316 1.79483 1.95183 2.07087 2.04813 2.16368 2.05025 2.13438 2.09842 2.05517 2.09563 2.13211 2.09930 2.05435 2.12953 2.00771 1.82132 1.86814 1.94616 1.93368 1.87896 2.09842 2.08864 2.09612 2.09949 2.07533 2.10834 2.16317 2.03022 2.08974 2.13055 1.95947 2.19316 2.12070 2.11787 2.04444 0.47145 2.56408 -1.88878 0.20385 2.43095 -1.75960 0.55669 -2.55240 2.88649 -0.22260 -1.38166 1.79244 -0.00214 3.14085 1.37757 -2.76775 -0.77902 -0.61942 1.51844 -2.77602 -3.11708 0.00713 -0.01029 3.11391 3.11639 -0.00046 0.00919 -3.10766 0.00272 -3.13915 -3.12185 0.01946 -0.00044 -3.13798 3.11587 -0.02168 0.00544 3.13920 -3.13586 -0.00210 -3.13062 0.01243 0.01068 -3.12945 -1.97487 1.15574 2.23901 -0.91356 0.14654 -3.00604 -0.00660 -3.14021 3.13093 -0.00268 3.12869 0.00787 -0.00156 -3.12238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.002342 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.471117e-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 R26 R27 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 16 16 2 3 6 7 15 27 15 11 17 8 9 10 18 12 19 13 15 14 20 21 13 22 23 16 24 25 26 1.6296 1.6323 1.9046 1.8909 1.4024 0.9946 1.2527 1.5028 1.0423 1.3985 1.4045 1.4183 1.0949 1.4148 1.0952 1.4194 1.4905 1.5157 1.1082 1.1045 1.4108 1.0943 1.0932 1.3561 1.1014 1.0958 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 6 15 1 1 11 1 1 8 7 7 10 7 7 12 8 8 13 6 6 6 14 14 20 9 9 13 10 10 12 11 11 16 4 4 5 14 14 25 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 7 6 7 7 27 11 17 17 8 9 9 10 18 18 12 19 19 13 15 15 14 20 21 20 21 21 13 22 22 12 23 23 16 24 24 5 10 10 25 26 26 122.7407 106.1804 107.7583 110.5306 106.6143 100.8461 108.9889 111.3264 102.833 111.8214 118.6514 117.3479 123.9722 117.4689 122.2906 120.2329 117.7512 120.0721 122.1608 120.2816 117.7049 122.0135 115.0318 104.3431 107.0336 111.5098 110.7975 107.6623 120.2305 119.6709 120.0981 120.2923 118.9077 120.7984 123.9386 116.3247 119.7338 122.0738 112.2675 125.6587 121.5084 121.3453 117.1364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 2 2 3 3 7 7 2 2 3 3 6 6 27 27 1 1 1 17 17 17 1 1 9 9 1 1 8 8 7 7 18 18 7 7 19 19 8 8 15 15 8 8 13 13 6 6 20 20 21 21 9 9 22 22 11 11 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 15 15 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 13 13 13 13 16 16 16 11 17 11 17 11 17 8 9 8 9 8 9 5 10 14 20 21 14 20 21 10 18 10 18 12 19 12 19 13 15 13 15 13 22 13 22 12 23 12 23 4 5 4 5 16 24 16 24 16 24 10 23 10 23 25 26 25 27.0501 146.931 -108.1848 11.6961 139.3189 -100.8002 31.8584 -146.2769 165.3463 -12.7891 -79.198 102.6666 -0.121 179.9551 78.899 -158.6147 -44.6688 -35.5047 86.9815 -159.0726 -178.592 0.4093 -0.5892 178.4121 178.5527 -0.0241 0.5259 -178.0509 0.1547 -179.8626 -178.8681 1.1146 -0.0233 -179.7914 178.5218 -1.2463 0.3137 179.8626 -179.6683 -0.1193 -179.3726 0.7068 0.6098 -179.3108 -113.1472 66.2281 128.3032 -52.3214 8.3999 -172.2247 -0.3805 -179.9208 179.3866 -0.1537 179.2654 0.4481 -0.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.17629999999986 AuxInfo=1/0/N:16,14,12,13,9,11,8,10,7,15,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27SO1O1OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s6;s9;s10s12;s11;s4s5s10;s14;s6;s8;s9;s11;s11;s12;s13;s14;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447469 0.000000 1.450118 2.521016 0.000000 6.359484 6.593825 7.356073 0.000000 5.473004 5.377351 6.756073 2.236840 0.000000 1.723250 2.578784 2.547008 6.752210 5.652367 0.000000 1.737422 2.598520 2.582968 4.778499 4.315681 2.698015 0.000000 2.722892 3.068317 3.874009 3.656272 2.925132 3.305241 1.394164 0.000000 2.712502 3.762522 2.873607 4.961083 5.107154 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4.789214 4.553501 4.831938 10.979536 9.425942 4.491102 6.656506 7.337675 7.492931 8.744257 3.536147 8.872026 9.424564 2.143144 9.641792 1.095804 4.516999 6.975673 7.218178 4.226986 3.763708 9.623513 10.514104 2.475143 0.000000 3.838616 3.085507 4.400799 9.552918 7.842194 3.822134 5.596258 6.019942 6.664908 7.436088 2.791191 7.961434 8.294891 2.141893 8.178073 1.096319 4.265163 5.490283 6.634778 3.635419 2.470459 8.839863 9.365680 3.113819 1.870454 0.000000 7.281890 7.315007 8.457237 0.994606 2.394254 7.701816 5.651377 4.442250 6.000518 3.260319 8.509169 5.178190 3.767606 9.923672 1.965612 10.524276 8.394462 4.614590 7.083770 8.602142 8.059129 5.816968 3.363822 10.585116 11.579772 10.079016 0.000000 0.9273179 0.2367498 0.2056292 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= 187 187 187 187 187 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 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= 38043 LenC2= 6574 LenP2D= 21163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.67D-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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1139.52090301819 -1139.40827225027 0.112630767916 -1139.89030626230 -0.482034012028 -1139.98768132286 -0.097375060554 -1140.09652859490 -0.108847272048 -1140.10667893749 -0.010150342586 -1140.11004806491 -0.003369127422 -1140.11044803713 -0.000399972217 -1140.11047365253 -0.000025615397 -1140.11047651597 -0.000002863446 -1140.11043230574 0.000044210234 -1140.11043218261 0.000000123127 -1140.11043249859 -0.000000315978 -1140.11043258556 -0.000000086971 -1140.11043259800 -0.000000012436 -1140.11043259860 -0.000000000605 -1140.11043259864 -0.000000000035 -1140.11043259865 -0.000000000014 -1140.11043260 18 1.137469985314e+03 -5.146169524706e+03 1.635696493832e+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. -1.12281795e+00 8.55335314e-02 1.23632789e+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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.055850238 -0.039585162 0.094966369 0.031191907 -0.100020119 -0.152304730 0.077010124 0.164660695 0.024149613 -0.025502151 0.014459516 0.003883408 0.030425938 -0.061997727 -0.015145235 0.010386539 -0.034822543 0.034408286 -0.057109142 0.007555954 0.005382031 0.003150678 -0.013154318 -0.004037892 0.012312209 0.014225751 0.004008366 0.004226077 -0.002506471 -0.001239383 -0.011491290 -0.013812291 0.000681046 -0.003869394 0.005684105 0.001408465 -0.012698834 0.003094013 0.001839065 -0.010152211 -0.006657255 0.016294006 -0.020207829 0.039338101 0.009571660 0.011619827 0.002323069 -0.025829819 -0.005181110 0.008275975 -0.005276329 -0.001346463 0.001233477 0.000238946 0.000205310 -0.003067686 -0.000932283 -0.000435661 0.004957939 -0.003657764 0.003250635 0.006773917 0.005297124 -0.000456803 0.002457854 0.000658591 0.001844365 -0.001104738 -0.000433982 0.007315377 0.000494136 0.003809833 0.012358467 0.001053671 0.003032335 -0.006803693 -0.000519400 -0.000892774 0.005807368 0.000659536 0.000121046 0.164660695 0.034823063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.18796292278 -1140.18798696851 -0.000024045723 -1140.18798395376 0.000003014746 -1140.18798732892 -0.000003375164 -1140.18798749296 -0.000000164035 -1140.18798751792 -0.000000024956 -1140.18798752531 -0.000000007394 -1140.18798752635 -0.000000001038 -1140.18798752649 -0.000000000144 -1140.18798752649 0.000000000000 -1140.18798753 10 1.135668102729e+03 -5.043892634063e+03 1.586072240434e+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 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 -88.304407 -18.827143 -18.782178 -18.774096 -18.772630 -14.044046 -10.056179 -9.974361 -9.959330 -9.952271 -9.952169 -9.946463 -9.946164 -9.945497 -9.915447 -9.903065 -7.895638 -5.915568 -5.913823 -5.912684 -1.032731 -0.980298 -0.952553 -0.888039 -0.838531 -0.825505 -0.741118 -0.725821 -0.710489 -0.652897 -0.632607 -0.609107 -0.572314 -0.558417 -0.520239 -0.509956 -0.473298 -0.461493 -0.447550 -0.441935 -0.436899 -0.423279 -0.419340 -0.418441 -0.413886 -0.394812 -0.385746 -0.366267 -0.363058 -0.360287 -0.350029 -0.341748 -0.321670 -0.293130 -0.279328 -0.272978 -0.266569 -0.258778 -0.251261 -0.249157 -0.247205 -0.236998 -0.225588 -0.113712 -0.100118 -0.087152 -0.043121 -0.034486 -0.017827 -0.008428 0.005690 0.027288 0.063572 0.079503 0.092132 0.110366 0.113662 0.119729 0.125187 0.127489 0.133053 0.142777 0.149563 0.154599 0.173251 0.185258 0.190104 0.208034 0.223589 0.234628 0.236337 0.247773 0.264596 0.268402 0.279497 0.285977 0.295865 0.302312 0.303553 0.309251 0.327388 0.334558 0.345532 0.347945 0.355649 0.357012 0.361915 0.368017 0.374965 0.387441 0.388998 0.407507 0.410525 0.416975 0.444421 0.451213 0.458073 0.490343 0.502645 0.527148 0.533217 0.539167 0.549368 0.558255 0.573733 0.587469 0.599973 0.610135 0.616634 0.635675 0.640009 0.643922 0.676065 0.694784 0.709886 0.728023 0.751159 0.768226 0.795910 0.798499 0.808767 0.815710 0.830310 0.840956 0.843520 0.865503 0.900907 0.905158 0.931266 0.963207 0.975387 0.987142 1.007217 1.027281 1.043363 1.058763 1.081719 1.099509 1.153014 1.169030 1.199102 1.270167 1.293093 1.303658 1.333626 1.416863 1.445700 1.555256 1.572903 1.702455 5.055782 5.089443 5.151198 7.373271 22.228062 22.368856 22.450209 22.520064 22.555321 22.575183 22.624015 22.666347 22.674494 22.744321 31.417032 41.419292 41.435805 41.446674 41.525507 191.615993 121.098147 29.116169 29.117057 29.118903 29.118865 22.048150 15.956733 15.953083 15.954065 15.954336 15.953708 15.958014 15.954614 15.955588 15.957342 15.956965 18.407025 17.468883 17.475502 17.476843 2.508903 2.562621 2.848057 2.843698 1.927837 1.543433 1.768681 1.697660 1.621504 2.244916 1.736878 1.666631 1.709802 1.912118 1.280824 1.474208 1.523820 1.720897 1.662130 1.599817 1.649700 2.166661 1.327755 1.467857 1.479588 2.333577 1.328033 1.936331 1.172513 1.516858 1.296004 1.817034 1.200834 2.331912 1.847432 1.299748 1.364462 2.042003 2.435473 2.254016 2.339497 1.492048 1.880289 1.793420 3.000641 1.958334 1.874951 1.878392 2.674994 2.560577 2.754020 1.625816 1.299683 1.884513 1.444282 1.177650 1.255930 1.226605 1.556798 1.677516 1.533368 1.796470 1.704607 1.396172 1.343836 1.354108 1.539208 1.329629 1.046012 1.398359 1.257527 1.738861 1.453414 1.356773 1.627687 1.546548 1.660177 1.511928 1.344057 1.462996 1.641983 1.535632 1.451818 1.483387 1.986627 1.924586 2.282772 1.807217 1.897808 2.592184 1.988957 1.804791 1.877578 1.727989 1.616759 2.336156 1.647698 2.251776 2.483219 2.072309 2.697391 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74107 1.22732 0.97835 1.00463 1.14486 0.60710 1.79774 1.79618 1.79630 0.20943 0.20842 0.20959 0.70510 0.69735 0.68575 0.51384 0.32096 0.43684 1.13287 0.85890 0.98000 1.02062 1.24173 1.05202 0.96563 0.50880 0.40941 0.35851 1.13287 0.85889 0.98090 1.01109 1.16522 0.88581 1.20682 0.46636 0.32061 0.49966 1.13236 0.85939 0.95254 0.89227 1.00144 1.18597 1.25947 0.23217 0.41528 0.50732 1.13255 0.85914 0.97727 0.86028 1.29074 1.06019 1.01986 0.45027 0.23124 0.35501 1.15989 0.83039 0.87343 0.85381 1.11732 0.91195 0.85446 0.44030 0.18166 0.23527 1.17446 0.81387 0.75277 0.56514 0.79169 0.93324 0.84501 -0.06155 -0.04585 0.22402 1.17438 0.81392 0.75524 0.58470 0.90792 0.94318 0.75939 0.03242 0.18673 0.18287 1.17441 0.81404 0.75875 0.55455 0.94295 0.91119 0.75077 0.06111 0.10099 0.19108 1.17435 0.81397 0.75766 0.43462 0.90258 0.89504 0.81348 -0.13792 -0.11180 0.19063 1.17432 0.81422 0.73614 0.67601 0.84974 0.81947 0.97104 0.07712 0.09742 0.26696 1.17441 0.81413 0.75720 0.52403 0.90523 0.92722 0.77369 -0.05541 0.14076 0.22847 1.17442 0.81401 0.75822 0.57248 0.96704 0.88858 0.74327 0.16953 0.03898 0.19232 1.17449 0.81425 0.76250 0.43137 0.87258 0.77415 0.92907 0.00291 0.23737 0.04881 1.17463 0.81387 0.80722 0.22962 0.81860 0.88116 0.74336 0.10899 0.12909 0.16779 1.17449 0.81429 0.76174 0.58429 0.92565 0.74409 0.92656 0.20966 0.25850 0.12713 0.49194 0.20366 0.50153 0.18833 0.50500 0.19842 0.50644 0.23947 0.50474 0.22151 0.51318 0.23916 0.50994 0.20596 0.51409 0.27060 0.51260 0.26847 0.50968 0.24994 0.47066 0.13863 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 S O O O O N C C C C C C C C C C H H H H H H H H H H H 0.919163 -0.528487 -0.528222 -0.438221 -0.236540 -0.458475 0.007204 -0.340749 -0.259843 0.267397 -0.482452 -0.189742 -0.318835 -0.047504 0.125664 -0.526402 0.304393 0.310143 0.296582 0.254091 0.273748 0.247664 0.284104 0.215306 0.218924 0.240378 0.390710 0.00000 -9.69076259e-01 2.78349200e-01 1.48123273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4631 0.7075 3.7649 4.5544 -82.1895 -102.7416 -102.5453 -9.0236 6.4993 1.3571 13.6359 -6.9161 -6.7198 -9.0236 6.4993 1.3571 -95.9937 54.2449 -25.1057 -30.0179 -26.6064 4.4028 4.0503 12.5274 5.9777 -0.8119 -4214.6249 -1201.8317 -412.4533 374.1907 -28.4152 123.3811 -36.1602 -54.2351 -57.9247 -1076.8088 -886.7524 -262.9860 10.3929 -67.2453 57.4850 0 -1140.1879875 9.196E-9 1.573E-5 10.1379881,-5.1419494,-4.9960386,-6.7087994,4.8320654,1.0089442 C01 [X(C10H11N1O4S1)] -0.9690763 0.2783492 1.4812327 @ -0.000052212 0.000010458 0.000023060 0.000004872 -0.000015925 -0.000033625 0.000011394 0.000022297 0.000007122 0.000003062 -0.000011333 0.000002417 0.000002261 -0.000011170 0.000000748 0.000052082 -0.000031406 -0.000007013 0.000023157 -0.000000385 -0.000002396 0.000000153 -0.000000917 0.000005682 0.000000734 -0.000000142 -0.000008734 -0.000002154 -0.000016728 -0.000000089 -0.000057278 0.000056891 0.000026785 -0.000008528 -0.000005009 0.000007069 0.000002396 0.000004537 0.000004339 0.000022275 -0.000003033 -0.000016606 -0.000002829 0.000015047 0.000004356 -0.000001759 -0.000002310 0.000006242 -0.000004334 0.000001995 -0.000004684 -0.000001848 -0.000000400 0.000000520 -0.000002394 -0.000001867 0.000004060 0.000009766 -0.000016479 -0.000010624 0.000006610 -0.000005846 -0.000004456 -0.000002560 -0.000003556 0.000004672 -0.000001254 -0.000005286 0.000004287 -0.000002281 0.000008777 -0.000002942 0.000001089 0.000007519 -0.000007675 0.000000079 0.000009395 -0.000006340 -0.000000499 -0.000005125 0.000003824 230.17629999999986 AuxInfo=1/0/N:16,14,12,13,9,11,8,10,7,15,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27SO1O1OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s6;s9;s10s12;s11;s4s5s10;s14;s6;s8;s9;s11;s11;s12;s13;s14;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000257468 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17629999999986 0 1 AuxInfo=1/0/N:16,14,12,13,9,11,8,10,7,15,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27SO1O1OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s6;s9;s10s12;s11;s4s5s10;s14;s6;s8;s9;s11;s11;s12;s13;s14;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4320.inp" -scrdir="/scratch/" chk=000257468-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 000257468 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000042 0.087473 0.033104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149085e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.9642925698 190 440 190 63 63 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 0 230.17629999999986 AuxInfo=1/0/N:16,14,12,13,9,11,8,10,7,15,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27SO1O1OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s6;s9;s10s12;s11;s4s5s10;s14;s6;s8;s9;s11;s11;s12;s13;s14;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629606 0.000000 1.632349 2.863133 0.000000 6.526723 6.709178 7.614365 0.000000 5.524872 5.268455 6.934100 2.324120 0.000000 1.904593 2.830703 2.910792 7.015921 5.877215 0.000000 1.890920 2.847964 2.829356 4.810015 4.285018 2.925478 0.000000 2.840328 3.167623 4.103373 3.702676 2.890031 3.559558 1.398537 0.000000 2.826348 4.047908 3.035508 5.051970 5.144586 3.802231 1.404487 2.474606 0.000000 4.155761 4.546648 5.220287 2.402619 2.442915 4.798283 2.407777 1.418305 2.839142 0.000000 2.822703 2.991152 3.843738 7.940298 6.437264 1.502778 4.150974 4.530307 5.197399 5.847244 0.000000 4.146011 5.192727 4.436545 4.186827 4.895162 4.979528 2.413442 2.846267 1.414793 2.454684 6.373358 0.000000 4.669693 5.395270 5.352751 2.776050 3.711409 5.389224 2.779197 2.461031 2.449900 1.419430 6.646892 1.410831 0.000000 3.484656 3.618722 3.960030 9.318759 7.843701 2.546237 5.158776 5.766646 6.052540 7.125935 1.515723 7.356171 7.819319 0.000000 5.324503 5.388161 6.554072 1.402384 1.252668 5.804618 3.762173 2.489785 4.329275 1.490544 6.633610 3.833304 2.545519 8.010881 0.000000 3.937034 3.628344 4.282224 9.945783 8.352787 3.575575 5.757922 6.340351 6.701675 7.750184 2.536059 8.044481 8.500225 1.356105 8.597064 0.000000 2.365547 3.585710 2.768296 7.647341 6.729498 1.042337 3.376220 4.258995 3.907635 5.395757 2.123515 5.125176 5.756235 2.658495 6.525327 3.782136 0.000000 2.981809 2.795839 4.479606 4.065729 2.577996 3.523875 2.188749 1.094866 3.468672 2.184971 4.148981 3.940981 3.453534 5.445485 2.688757 5.929006 4.409573 0.000000 2.915298 4.323564 2.521771 6.126512 6.212125 3.911596 2.171086 3.452493 1.095206 3.933623 5.318369 2.202428 3.455265 5.928154 5.423316 6.550786 3.757751 4.355049 0.000000 3.734817 3.950705 4.792749 8.094738 6.570495 2.076460 4.763811 4.976137 5.782726 6.174761 1.108239 6.836067 7.003458 2.181153 6.828724 3.308312 2.581857 4.557679 5.976315 0.000000 2.818368 2.394935 4.097327 7.562053 5.848031 2.109631 4.075883 4.206416 5.307270 5.560405 1.104452 6.426383 6.532010 2.169337 6.195375 2.671272 2.976758 3.605543 5.575430 1.786265 0.000000 5.001495 6.146442 5.009218 4.827157 5.854102 5.814106 3.409879 3.940576 2.175319 3.446449 7.259160 1.094328 2.176348 8.153717 4.718752 8.858566 5.809159 5.035243 2.539671 7.716377 7.396659 0.000000 5.762831 6.445720 6.408396 2.402788 4.006854 6.428319 3.872312 3.442727 3.445281 2.170311 7.678899 2.182913 1.093250 8.884366 2.755210 9.582749 6.778231 4.344878 4.370520 7.973858 7.554124 2.519397 0.000000 4.109618 4.552033 4.305100 9.941594 8.608334 2.952018 5.701765 6.430863 6.415614 7.729709 2.234057 7.715995 8.292538 1.101368 8.688365 2.129217 2.683579 6.230747 6.164904 2.569772 3.130876 8.419607 9.341662 0.000000 4.789214 4.553501 4.831937 10.979536 9.425942 4.491102 6.656506 7.337676 7.492931 8.744256 3.536146 8.872027 9.424563 2.143144 9.641792 1.095803 4.516999 6.975672 7.218178 4.226986 3.763708 9.623513 10.514104 2.475143 0.000000 3.838615 3.085507 4.400799 9.552917 7.842194 3.822133 5.596258 6.019942 6.664907 7.436087 2.791191 7.961434 8.294891 2.141892 8.178073 1.096319 4.265162 5.490282 6.634777 3.635419 2.470458 8.839862 9.365680 3.113819 1.870454 0.000000 7.281890 7.315007 8.457237 0.994606 2.394254 7.701816 5.651377 4.442249 6.000518 3.260320 8.509170 5.178190 3.767606 9.923672 1.965612 10.524276 8.394462 4.614590 7.083771 8.602142 8.059130 5.816968 3.363822 10.585116 11.579772 10.079015 0.000000 C10H11NO4S 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 0 230.17629999999986 AuxInfo=1/0/N:16,14,12,13,9,11,8,10,7,15,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27SO1O1OO1NC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s6;s9;s10s12;s11;s4s5s10;s14;s6;s8;s9;s11;s11;s12;s13;s14;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9273179 0.2367498 0.2056292 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= 38043 LenC2= 6574 LenP2D= 21163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.67D-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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1139.54833495374 -1138.93188615602 0.616448797721 -1139.45938419676 -0.527498040738 -1139.70095245349 -0.241568256738 -1140.14907983734 -0.448127383849 -1140.14162830612 0.007451531222 -1140.11409996936 0.027528336759 -1140.18639169605 -0.072291726693 -1140.18784723285 -0.001455536794 -1140.18802235216 -0.000175119311 -1140.18806538442 -0.000043032258 -1140.18799427642 0.000071107993 -1140.18799233352 0.000001942909 -1140.18799477690 -0.000002443387 -1140.18799480260 -0.000000025693 -1140.18799488328 -0.000000080688 -1140.18799489772 -0.000000014439 -1140.18799489882 -0.000000001100 -1140.18799489904 -0.000000000217 -1140.18799489906 -0.000000000023 -1140.18799489909 -0.000000000027 -1140.18799490 21 1.135668022545e+03 -5.043892740931e+03 1.586072430917e+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=168121615. 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= 9.52D-15 1.19D-09 XBig12= 4.09D+02 7.69D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 2.90D+02 3.31D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 9.90D-01 1.20D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 6.16D-04 2.49D-03. 68 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 1.24D-07 3.81D-05. 12 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 8.52D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 1.49D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.563 -1.133 156.533 -9.333 8.727 99.961 337.939 8.365 385.940 -35.126 35.175 229.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282S 2018-02-23T03:30:15.000+01:00 -88.30442 -18.82714 -18.78218 -18.77410 -18.77263 -14.04405 -10.05617 -9.97435 -9.95932 -9.95226 -9.95216 -9.94646 -9.94616 -9.94549 -9.91545 -9.90306 -7.89564 -5.91558 -5.91383 -5.91269 -1.03273 -0.98030 -0.95255 -0.88804 -0.83853 -0.82550 -0.74111 -0.72582 -0.71049 -0.65290 -0.63260 -0.60911 -0.57231 -0.55841 -0.52024 -0.50995 -0.47330 -0.46149 -0.44755 -0.44193 -0.43690 -0.42328 -0.41934 -0.41844 -0.41389 -0.39481 -0.38575 -0.36626 -0.36305 -0.36028 -0.35003 -0.34174 -0.32167 -0.29313 -0.27933 -0.27297 -0.26657 -0.25878 -0.25126 -0.24916 -0.24721 -0.23700 -0.22559 -0.11371 -0.10012 -0.08715 -0.04312 -0.03448 -0.01782 -0.00843 0.00567 0.02729 0.06358 0.07951 0.09214 0.11038 0.11367 0.11973 0.12519 0.12749 0.13306 0.14278 0.14957 0.15461 0.17327 0.18527 0.19012 0.20805 0.22361 0.23467 0.23641 0.24778 0.26463 0.26846 0.27953 0.28600 0.29589 0.30234 0.30354 0.30923 0.32740 0.33458 0.34555 0.34798 0.35567 0.35702 0.36193 0.36805 0.37499 0.38744 0.38901 0.40750 0.41054 0.41700 0.44442 0.45122 0.45806 0.49035 0.50265 0.52714 0.53321 0.53916 0.54935 0.55825 0.57375 0.58748 0.59998 0.61013 0.61663 0.63564 0.64001 0.64388 0.67606 0.69479 0.70987 0.72802 0.75117 0.76823 0.79591 0.79850 0.80878 0.81571 0.83029 0.84094 0.84352 0.86550 0.90094 0.90515 0.93127 0.96321 0.97539 0.98718 1.00720 1.02726 1.04336 1.05884 1.08172 1.09961 1.15303 1.16904 1.19911 1.27017 1.29309 1.30367 1.33362 1.41688 1.44569 1.55524 1.57289 1.70245 5.05578 5.08943 5.15117 7.37324 22.22807 22.36885 22.45022 22.52007 22.55533 22.57519 22.62402 22.66635 22.67449 22.74433 31.41703 41.41929 41.43580 41.44668 41.52551 191.61598 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 S O O O O N C C C C C C C C C C H H H H H H H H H H H 0.918867 -0.528438 -0.528174 -0.438245 -0.236557 -0.458421 0.007373 -0.340836 -0.259775 0.267507 -0.482430 -0.189742 -0.318964 -0.047577 0.125681 -0.526334 0.304404 0.310163 0.296564 0.254105 0.273762 0.247647 0.284130 0.215285 0.218943 0.240352 0.390710 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 S O O O O N C C C C C C C C C C 0.918867 -0.528438 -0.528174 -0.047535 -0.236557 -0.154017 0.007373 -0.030673 0.036789 0.267507 0.045437 0.057905 -0.034834 0.167707 0.125681 -0.067039 0.00000 -9.29636252e-01 4.53824226e-01 1.46291551e+00 2.12562844e+02 -1.13284734e+00 1.56533007e+02 -9.33277098e+00 8.72703483e+00 9.99614239e+01 -9.3183 -1.7015 -0.0015 -0.0011 0.0015 6.1105 21.8458 29.7710 41.2973 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 21.5402 29.4233 41.2642 61.2213 76.5180 95.4939 106.9653 155.0849 196.1374 202.4624 212.4827 233.4439 258.7655 307.8641 332.4756 348.0121 390.3431 408.9744 411.4102 422.5044 476.9465 499.4322 514.0445 591.4733 607.0250 653.3661 657.8414 682.4744 727.9285 769.8370 796.8277 804.2723 827.0237 901.4063 921.3439 944.4534 945.5524 961.9923 971.1132 980.7867 998.0668 1006.2908 1010.1411 1023.3600 1066.1627 1088.1775 1116.8055 1150.3234 1177.1832 1231.6818 1272.6068 1274.7484 1301.8393 1322.7777 1366.6264 1389.9309 1422.6208 1424.8095 1442.7498 1460.6441 1571.7354 1611.1441 1647.9192 1657.1579 2989.0320 3062.2239 3085.2788 3103.2377 3149.0836 3162.1605 3164.7841 3184.8190 3206.6315 3325.6876 3533.2998 5.3731 5.4564 4.8594 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