Gaussian 09 GINC-KIMIK2073 CBGUSER 000250737 EM64L-G09RevD.01 10-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 220.14659999999992 0 1 AuxInfo=1/0/N:12,13,10,11,17,9,8,15,16,14,5,7,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.2,17.1/rA:27O1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;;s8;s8;s9s10;s9s11;s2s3s4;s1s5s9;s3s6s7;s4s6;s10;s11;s12;s13;s2;s17;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22347.inp" -scrdir="/scratch/" chk=000250737.chk nprocshared=4 mem=3GB #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 000250737 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 2 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 R28 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 17 15 8 14 22 14 16 14 17 15 24 25 16 17 16 26 27 10 11 12 13 15 12 18 13 19 20 21 23 1.2195 1.4263 1.3916 1.0333 1.375 1.3927 1.4004 1.3597 1.3981 1.0027 1.0087 1.3932 1.3625 1.3707 1.0074 1.0091 1.4044 1.4163 1.3999 1.4049 1.4921 1.3951 1.0942 1.3904 1.0887 1.0917 1.094 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 14 15 15 24 16 16 16 26 2 2 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 2 2 3 1 1 5 3 3 6 4 4 6 2 2 2 3 4 5 5 5 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 14 22 22 16 17 24 25 25 17 26 27 27 10 11 11 13 15 15 12 18 18 13 19 19 10 20 20 11 21 21 3 4 4 5 9 9 6 7 7 6 23 23 128.8659 116.4572 114.6765 115.1229 116.001 123.1325 119.3449 116.4818 115.3072 120.6475 120.183 119.0312 124.3043 115.5433 120.152 119.7876 122.0097 118.165 119.4829 121.0642 119.452 119.6108 120.8716 119.5158 120.6279 120.1789 119.1883 120.3207 119.4987 120.1794 122.5325 113.6108 123.8567 119.4232 124.4767 116.1001 124.3959 117.5546 118.0481 125.3159 117.3771 117.307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 22 22 8 8 22 22 16 16 14 14 17 17 14 14 24 24 25 25 17 17 16 16 26 26 27 27 2 2 11 11 2 2 10 10 13 13 15 15 12 12 15 15 12 12 13 13 8 8 18 18 8 8 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 14 14 14 14 14 14 16 16 14 14 17 17 15 15 15 15 16 16 17 17 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 10 11 10 11 3 4 3 4 2 4 6 7 2 3 6 23 1 9 1 9 3 7 4 23 3 6 3 6 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 1 5 1 5 9 20 9 20 9 21 9 21 -1.5661 178.6721 178.1955 -1.5663 -0.1432 179.951 -179.9082 0.186 -179.8588 0.0373 -0.216 179.3437 179.994 0.0896 -0.0541 179.9 -170.9295 9.0287 -3.0174 176.9408 0.2481 -179.3095 -0.1036 179.9423 2.4273 -177.9844 178.1099 -2.3018 179.6498 -0.6895 -0.5987 179.0619 -179.9369 0.5456 0.2907 -179.2268 1.2748 -177.9102 179.0006 -0.1844 -1.5843 178.0169 -179.3969 0.2043 -134.8676 45.1766 42.8937 -137.0622 -0.1867 179.0062 -179.8529 -0.66 0.8032 -178.7952 -179.6727 0.7289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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= 6505 LenP2D= 21609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.59D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.01069 0.01389 0.01564 0.01693 0.01707 0.01790 0.01806 0.01810 0.01853 0.01880 0.01953 0.02043 0.02050 0.02079 0.02090 0.02092 0.02105 0.02110 0.02123 0.02139 0.02184 0.04256 0.04774 0.14782 0.15330 0.15613 0.16000 0.16000 0.16001 0.16002 0.16013 0.16023 0.16055 0.22003 0.22527 0.23027 0.23497 0.23686 0.24406 0.24763 0.24988 0.25004 0.25083 0.26036 0.27613 0.32766 0.33264 0.34074 0.34378 0.34639 0.34982 0.37094 0.40803 0.41332 0.42413 0.43270 0.44072 0.44362 0.44754 0.45499 0.45613 0.45960 0.46138 0.46392 0.46990 0.47073 0.48074 0.48463 0.50879 0.51888 0.52342 0.54683 0.58963 0.85421 RFO step: Lambda=-6.21823999D-07. 1 2 0.00061665 0.00000052 0.00000059 0.00000051 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 R28 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 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 2.40243 2.67129 2.61083 1.93656 2.57980 2.60059 2.62389 2.56572 2.62443 1.92189 1.92606 2.61052 2.57604 2.58276 1.92156 1.92244 2.68551 2.69319 2.68120 2.68256 2.84256 2.66133 2.06083 2.64913 2.07368 2.07285 2.06858 2.06764 2.30148 2.03791 1.94380 1.99732 1.99390 2.15216 2.04966 2.07787 1.98569 2.09099 2.07138 2.12081 2.16114 2.04044 2.08159 2.06464 2.17108 2.04738 2.08538 2.07459 2.12320 2.10264 2.08979 2.09076 2.12304 2.10883 2.05090 2.10895 2.05793 2.11630 2.12358 1.97445 2.18516 2.10811 2.12880 2.04626 2.19266 2.04964 2.04088 2.21165 2.03773 2.03381 -0.00985 3.13823 3.13138 -0.00373 -0.00128 3.14158 3.14066 0.00034 -3.13921 0.00095 -0.00142 -3.14010 3.14055 0.00029 -0.00130 -3.14128 -3.03369 0.10149 0.01715 -3.13086 0.00058 3.13927 0.00090 3.14088 0.00047 -3.13846 3.13857 -0.00037 3.13863 -0.00881 -0.00959 3.12616 -3.14131 0.00176 0.00646 -3.13366 0.01262 -3.09741 3.13929 0.02927 -0.01578 3.12214 3.13967 -0.00560 -2.92388 0.22422 0.20293 -2.93216 -0.00002 3.11102 -3.13559 -0.02456 0.00644 -3.13136 -3.13663 0.00876 0.00007 0.00003 0.00008 0.00005 0.00001 0.00003 0.00005 -0.00001 -0.00019 -0.00008 -0.00016 0.00004 -0.00001 0.00003 -0.00006 -0.00005 0.00009 -0.00006 -0.00007 -0.00015 -0.00011 -0.00011 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00007 0.00003 0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00005 0.00004 0.00005 -0.00009 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00004 0.00005 -0.00013 0.00008 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 0.00006 -0.00009 0.00000 -0.00005 0.00006 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00010 -0.00002 0.00008 0.00005 -0.00008 0.00008 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00008 0.00003 0.00000 0.00002 0.00000 -0.00005 -0.00002 0.00006 -0.00001 -0.00003 0.00005 -0.00006 -0.00003 -0.00003 -0.00002 0.00001 -0.00005 -0.00001 -0.00002 -0.00024 -0.00010 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00010 0.00005 0.00005 0.00000 0.00000 0.00005 -0.00007 -0.00019 -0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00003 0.00003 -0.00012 0.00009 0.00002 0.00001 -0.00002 -0.00004 0.00005 -0.00001 -0.00003 -0.00020 0.00023 -0.00001 -0.00010 0.00011 0.00008 -0.00008 0.00000 -0.00017 0.00015 0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00005 0.00002 0.00058 0.00054 0.00039 0.00034 0.00018 -0.00045 0.00037 -0.00027 -0.00092 -0.00020 0.00110 -0.00160 -0.00008 -0.00074 0.00096 -0.00031 0.00236 0.00204 -0.00058 -0.00090 -0.00092 0.00177 -0.00020 0.00107 0.00091 -0.00156 0.00160 -0.00086 -0.00016 -0.00029 -0.00011 -0.00025 0.00020 0.00025 0.00015 0.00021 0.00026 0.00046 0.00024 0.00044 -0.00021 -0.00016 -0.00020 -0.00015 0.00142 0.00175 0.00141 0.00174 -0.00009 -0.00029 0.00004 -0.00016 0.00001 -0.00004 -0.00004 -0.00009 0.00014 -0.00006 0.00008 0.00007 -0.00001 0.00003 0.00014 0.00001 -0.00037 -0.00008 -0.00019 0.00002 0.00006 0.00008 -0.00004 -0.00004 0.00016 -0.00003 -0.00008 -0.00018 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00004 0.00015 0.00000 -0.00016 0.00002 0.00013 -0.00033 0.00017 0.00044 0.00004 -0.00012 -0.00011 0.00023 0.00005 0.00010 -0.00015 0.00003 0.00031 -0.00034 0.00006 -0.00011 0.00005 0.00005 -0.00012 0.00007 -0.00003 0.00025 -0.00022 0.00004 0.00008 -0.00012 0.00003 0.00007 -0.00010 0.00034 -0.00054 0.00020 0.00003 -0.00007 0.00004 -0.00012 0.00014 -0.00001 -0.00086 -0.00080 -0.00050 -0.00044 0.00069 0.00041 0.00035 0.00007 -0.00016 0.00016 -0.00003 -0.00032 0.00003 -0.00026 0.00025 -0.00038 -0.00275 -0.00285 0.00085 0.00075 0.00002 0.00031 -0.00014 0.00049 0.00009 -0.00017 0.00003 -0.00023 0.00015 0.00066 0.00009 0.00060 -0.00019 -0.00029 -0.00014 -0.00024 -0.00085 -0.00111 -0.00015 -0.00040 0.00080 0.00038 0.00014 -0.00028 -0.00252 -0.00243 -0.00182 -0.00173 0.00041 0.00067 -0.00012 0.00014 -0.00032 0.00011 -0.00022 0.00021 0.00012 0.00002 0.00011 0.00007 0.00001 0.00003 0.00009 0.00000 -0.00031 -0.00009 -0.00022 0.00007 0.00000 0.00005 -0.00007 -0.00007 0.00016 -0.00007 -0.00009 -0.00020 -0.00020 -0.00013 0.00002 -0.00001 -0.00005 0.00003 -0.00005 0.00006 0.00006 0.00005 -0.00011 0.00002 0.00013 -0.00029 0.00010 0.00024 0.00002 -0.00007 -0.00011 0.00018 0.00006 0.00006 -0.00012 0.00007 0.00019 -0.00025 0.00008 -0.00010 0.00002 0.00002 -0.00008 0.00006 -0.00006 0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00011 -0.00001 -0.00010 0.00018 -0.00039 0.00021 0.00001 -0.00002 0.00001 -0.00009 0.00009 0.00000 -0.00028 -0.00026 -0.00011 -0.00010 0.00088 -0.00004 0.00072 -0.00020 -0.00107 -0.00004 0.00107 -0.00193 -0.00004 -0.00100 0.00121 -0.00069 -0.00039 -0.00081 0.00027 -0.00015 -0.00090 0.00208 -0.00034 0.00156 0.00100 -0.00173 0.00164 -0.00110 -0.00001 0.00037 -0.00002 0.00036 0.00001 -0.00004 0.00002 -0.00003 -0.00059 -0.00065 0.00010 0.00004 0.00058 0.00022 -0.00006 -0.00043 -0.00110 -0.00068 -0.00041 0.00001 0.00031 0.00037 -0.00007 -0.00002 -0.00031 0.00007 -0.00026 0.00012 2.40255 2.67131 2.61095 1.93664 2.57981 2.60062 2.62398 2.56572 2.62412 1.92180 1.92584 2.61059 2.57604 2.58281 1.92149 1.92237 2.68568 2.69312 2.68111 2.68236 2.84236 2.66121 2.06085 2.64912 2.07364 2.07288 2.06853 2.06770 2.30153 2.03796 1.94369 1.99734 1.99403 2.15187 2.04975 2.07812 1.98572 2.09092 2.07127 2.12099 2.16120 2.04050 2.08147 2.06470 2.17127 2.04713 2.08546 2.07449 2.12322 2.10266 2.08971 2.09082 2.12298 2.10888 2.05091 2.10898 2.05791 2.11629 2.12369 1.97444 2.18506 2.10829 2.12841 2.04647 2.19267 2.04962 2.04089 2.21157 2.03781 2.03381 -0.01012 3.13797 3.13127 -0.00383 -0.00041 3.14154 3.14138 0.00014 -3.14028 0.00091 -0.00035 3.14116 3.14051 -0.00072 -0.00009 3.14121 -3.03408 0.10067 0.01742 -3.13101 -0.00032 3.14135 0.00056 -3.14074 0.00148 -3.14019 3.14020 -0.00147 3.13862 -0.00844 -0.00961 3.12651 -3.14130 0.00172 0.00647 -3.13369 0.01203 -3.09806 3.13939 0.02930 -0.01520 3.12236 3.13961 -0.00602 -2.92498 0.22354 0.20252 -2.93215 0.00030 3.11139 -3.13567 -0.02458 0.00613 -3.13129 -3.13689 0.00888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000048 0.002795 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.549384e-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 R28 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 17 15 8 14 22 14 16 14 17 15 24 25 16 17 16 26 27 10 11 12 13 15 12 18 13 19 20 21 23 1.2713 1.4136 1.3816 1.0248 1.3652 1.3762 1.3885 1.3577 1.3888 1.017 1.0192 1.3814 1.3632 1.3667 1.0168 1.0173 1.4211 1.4252 1.4188 1.4195 1.5042 1.4083 1.0905 1.4019 1.0973 1.0969 1.0946 1.0941 -DE/DX = 0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 8 8 14 14 14 15 15 24 16 16 16 26 2 2 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 2 2 3 1 1 5 3 3 6 4 4 6 2 2 2 3 4 5 5 5 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 14 22 22 16 17 24 25 25 17 26 27 27 10 11 11 13 15 15 12 18 18 13 19 19 10 20 20 11 21 21 3 4 4 5 9 9 6 7 7 6 23 23 131.8648 116.7638 111.3714 114.4378 114.2419 123.3096 117.4368 119.0534 113.7717 119.8052 118.6812 121.5133 123.8241 116.9084 119.2665 118.2949 124.3934 117.3064 119.4835 118.8654 121.6502 120.4723 119.736 119.7916 121.6415 120.827 117.508 120.8342 117.9107 121.2549 121.6721 113.1276 125.2003 120.786 121.971 117.2419 125.6299 117.4359 116.9339 126.7183 116.7531 116.5285 -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 = -0.0001|-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|-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 = 0.0001|-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 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 14 14 22 22 8 8 22 22 16 16 14 14 17 17 14 14 24 24 25 25 17 17 16 16 26 26 27 27 2 2 11 11 2 2 10 10 13 13 15 15 12 12 15 15 12 12 13 13 8 8 18 18 8 8 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 8 8 8 8 14 14 14 14 14 14 16 16 14 14 17 17 15 15 15 15 16 16 17 17 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 10 11 10 11 3 4 3 4 2 4 6 7 2 3 6 23 1 9 1 9 3 7 4 23 3 6 3 6 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 1 5 1 5 9 20 9 20 9 21 9 -0.5641 179.8074 179.415 -0.2135 -0.0735 179.9993 179.9465 0.0193 -179.8637 0.0544 -0.0814 180.0854 179.9405 0.0164 -0.0746 180.018 -173.8174 5.8147 0.9827 -179.3851 0.0332 179.8671 0.0518 -180.0406 0.0272 -179.8207 179.8266 -0.0213 179.8304 -0.5047 -0.5493 179.1155 -179.9838 0.1007 0.3699 -179.5455 0.723 -177.4686 179.8683 1.6768 -0.904 178.8856 179.8897 -0.3208 -167.526 12.8466 11.6271 -168.0003 -0.001 178.2481 -179.6563 -1.4072 0.3688 -179.4136 -179.7158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.14659999999992 AuxInfo=1/0/N:12,13,10,11,17,9,8,15,16,14,5,7,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.2,17.1/rA:27O1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;;s8;s8;s9s10;s9s11;s2s3s4;s1s5s9;s3s6s7;s4s6;s10;s11;s12;s13;s2;s17;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448304 0.000000 7.656140 2.425926 0.000000 8.762030 2.336416 2.448891 0.000000 2.262134 6.492339 7.166692 8.688282 0.000000 10.072199 4.152579 2.464310 2.418042 9.617864 0.000000 9.430621 4.784505 2.363183 4.118836 8.614319 2.369803 0.000000 5.063285 1.426280 3.026429 3.719954 5.087108 5.222850 5.286572 0.000000 2.402854 4.222948 5.330961 6.508710 2.452915 7.749816 7.189041 2.799543 0.000000 4.754135 2.502882 2.922693 4.464382 4.348853 5.370747 4.799490 1.404398 2.428147 0.000000 4.323520 2.404622 4.419951 4.704236 4.789625 6.502013 6.701452 1.416294 2.424679 2.444667 0.000000 3.557517 3.755639 4.260215 5.841463 3.000397 6.723039 5.908665 2.418107 1.399874 1.395108 2.802467 0.000000 2.969410 3.690206 5.389574 6.022953 3.614130 7.648161 7.523504 2.425922 1.404862 2.808735 1.390398 2.426371 0.000000 7.556300 1.391625 1.374956 1.400399 7.367125 2.765118 3.587046 2.542023 5.254062 3.092128 3.747651 4.481416 4.951374 0.000000 1.219513 5.713168 6.729622 8.000011 1.398143 9.174813 8.434578 4.291070 1.492110 3.807662 3.772331 2.529900 2.485740 6.734484 0.000000 9.000087 3.646150 1.392676 2.748166 8.412917 1.393226 1.370735 4.409028 6.688397 4.264171 5.788334 5.551025 6.782166 2.335810 8.056085 0.000000 9.889452 3.571821 2.763631 1.359656 9.660750 1.362505 3.581353 4.867721 7.593941 5.369911 5.974379 6.764607 7.247606 2.340772 9.071676 2.328180 0.000000 5.669258 2.783304 2.210003 4.238290 5.037617 4.656416 3.778703 2.180688 3.414243 1.094181 3.443563 2.155157 3.902783 2.844889 4.683264 3.419656 4.900905 0.000000 5.019528 2.613806 4.938729 4.668801 5.705484 6.745581 7.290076 2.184824 3.407981 3.435316 1.088681 3.891096 2.147073 4.001029 4.632388 6.236474 6.011253 4.351735 0.000000 3.812465 4.646497 4.674488 6.559848 2.805252 7.111479 5.937863 3.404461 2.165144 2.150244 3.893984 1.091671 3.417773 5.164865 2.758378 5.831335 7.342750 2.465523 4.982566 0.000000 2.759837 4.562422 6.430644 6.857193 3.872951 8.626130 8.601621 3.421923 2.164277 3.902530 2.158573 3.414568 1.094015 5.889311 2.672655 7.820736 8.132932 4.996450 2.476753 4.317549 0.000000 6.800671 1.033312 3.311857 2.408644 7.071414 4.625532 5.622831 2.101248 4.731088 3.394040 2.522314 4.519236 3.910512 2.050624 6.185188 4.385431 3.763807 3.797449 2.275869 5.490265 4.595224 0.000000 10.848008 4.444234 3.868274 2.109561 10.693057 2.111310 4.474353 5.809226 8.578565 6.418751 6.810180 7.813064 8.132376 3.342725 10.065521 3.331339 1.104653 5.994317 6.711810 8.425477 8.959049 4.436427 0.000000 3.173855 6.266619 6.728759 8.355545 1.002701 9.140397 8.053198 4.924176 2.655538 4.080069 4.828415 2.842145 3.841991 7.024910 2.119605 7.916399 9.255581 4.646561 5.783917 2.543116 4.275209 6.915235 10.298295 0.000000 2.498811 7.486472 8.160864 9.694344 1.008750 10.612384 9.546911 6.076032 3.379181 5.347853 5.700918 3.984966 4.452365 8.374639 2.086799 9.392618 10.668742 6.014932 6.567973 3.702376 4.538990 8.040019 11.701702 1.710276 0.000000 8.860865 4.918806 2.555520 4.716343 7.924982 3.292639 1.007394 5.144905 6.698755 4.407602 6.548846 5.352876 7.206027 3.914813 7.843606 2.074022 4.397429 3.325019 7.263314 5.229719 8.298719 5.855236 5.362435 7.351497 8.822853 0.000000 10.426580 5.674351 3.286395 4.704414 9.581315 2.558603 1.009109 6.264145 8.196103 5.807982 7.675850 6.907674 8.525643 4.401778 9.430585 2.070769 3.905377 4.784114 8.224459 6.898487 9.600864 6.452396 4.619547 9.000690 10.501441 1.737757 0.000000 1.3219514 0.1918187 0.1696867 -14.00705 -14.00662 -10.02992 -10.02618 -10.00172 -9.97973 -9.96726 -9.91785 -9.91738 -9.91678 -9.91568 -9.90750 -0.96906 -0.95334 -0.89941 -0.86483 -0.82485 -0.82181 -0.80144 -0.78491 -0.70311 -0.69420 -0.63079 -0.62336 -0.58524 -0.57178 -0.54025 -0.53187 -0.51756 -0.49958 -0.48912 -0.46743 -0.45144 -0.44650 -0.41970 -0.41545 -0.40379 -0.39771 -0.38876 -0.37501 -0.36774 -0.35834 -0.34038 -0.33311 -0.32244 -0.31101 -0.30537 -0.27062 -0.24201 -0.23012 -0.22897 -0.21869 -0.21652 -0.20833 -0.19759 -0.07848 -0.06530 -0.04856 -0.03762 0.01091 0.05042 0.05654 0.06126 0.06757 0.08757 0.09699 0.09824 0.11936 0.12379 0.13516 0.14084 0.14818 0.15921 0.16403 0.16792 0.19498 0.19770 0.20796 0.21677 0.22931 0.22962 0.24466 0.25626 0.26305 0.26399 0.26859 0.27254 0.28206 0.28725 0.30001 0.31633 0.32058 0.32142 0.33238 0.33481 0.35028 0.35105 0.35274 0.36636 0.37848 0.38455 0.38782 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4.344106 0.000000 4.093251 4.643178 4.734893 6.580370 2.679207 7.165034 6.018296 3.423131 2.193477 2.147916 3.907259 1.096905 3.441619 5.202382 2.846585 5.893982 7.362962 2.487698 5.004532 0.000000 2.474286 4.598751 6.483028 6.852050 4.013464 8.655162 8.650657 3.454421 2.160581 3.925367 2.180789 3.419984 1.094645 5.929649 2.647889 7.854662 8.127671 5.015776 2.515094 4.338044 0.000000 6.780643 1.024786 3.253939 2.322923 7.193232 4.552523 5.540745 2.086402 4.777004 3.391099 2.545051 4.530361 3.944155 1.997720 6.237514 4.300892 3.674490 3.752579 2.300620 5.490296 4.647646 0.000000 10.865641 4.400505 3.829792 2.092365 10.761042 2.094702 4.428784 5.768350 8.597185 6.418404 6.767008 7.824505 8.108674 3.299932 10.100018 3.291467 1.094147 5.982432 6.639812 8.433060 8.935783 4.341781 0.000000 3.241999 6.383501 6.735789 8.465029 1.017022 9.166401 7.974042 5.037765 2.682721 4.004736 5.048997 2.655871 4.066346 7.113089 2.124703 7.899327 9.321852 4.503676 6.080657 2.073023 4.564481 7.105275 10.377393 0.000000 2.516173 7.574489 8.262507 9.784502 1.019226 10.713628 9.646829 6.167936 3.393123 5.375022 5.810102 3.969665 4.550108 8.479597 2.066875 9.489604 10.751671 6.042018 6.712551 3.641450 4.647064 8.156754 11.777532 1.754973 0.000000 9.146143 4.862550 2.529074 4.697927 7.960005 3.272334 1.016847 5.141783 6.784784 4.435929 6.556980 5.424524 7.250821 3.878790 7.982802 2.069667 4.364435 3.355727 7.252809 5.300423 8.343822 5.772220 5.320136 7.200759 8.898122 0.000000 10.704403 5.623002 3.265563 4.673535 9.661384 2.503787 1.017311 6.269195 8.300236 5.860308 7.687554 7.002470 8.578414 4.360320 9.586340 2.058519 3.850875 4.840160 8.206523 6.997734 9.652099 6.357769 4.548872 8.931533 10.618596 1.774910 0.000000 1.3541871 0.1888498 0.1659351 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. 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= 6480 LenP2D= 21536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.44D-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 -789.527308163702 -788.962306359591 0.565001804111 -789.447639975414 -0.485333615824 -789.810290360286 -0.362650384871 -789.819757121609 -0.009466761323 -789.836252869882 -0.016495748273 -789.836809542510 -0.000556672628 -789.837029085096 -0.000219542586 -789.837050381577 -0.000021296482 -789.837053912967 -0.000003531390 -789.837139254869 -0.000085341902 -789.837135974316 0.000003280553 -789.837139906348 -0.000003932032 -789.837139938321 -0.000000031973 -789.837139970052 -0.000000031731 -789.837139976072 -0.000000006020 -789.837139976112 -0.000000000039 -789.837139976145 -0.000000000033 -789.837139976122 0.000000000023 -789.837139976 19 7.864771351229e+02 -4.002277625662e+03 1.345977751026e+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= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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. 6.43312581e-01 1.35375890e+00 -9.70811314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.044723829 -0.037952374 0.040268396 0.002047404 0.009900489 0.000609688 0.005288944 0.000403905 -0.000056253 -0.006271495 -0.003530939 -0.000048091 0.006391613 -0.001912430 0.001126689 -0.000293393 0.012322384 0.000206234 0.000544393 -0.009033592 0.000897068 0.015954973 -0.014956361 -0.001237373 -0.010179444 0.002081071 -0.000985000 0.009671259 0.014428019 0.001521421 0.001188649 0.000008973 0.000493046 -0.002086393 0.005565158 -0.003007087 -0.007105926 -0.008139531 0.001440642 0.013894062 -0.004193944 -0.000303805 0.026609639 0.036922321 -0.035498156 -0.003002677 -0.017146629 -0.001002920 -0.009197048 0.002849350 0.000403113 0.000825382 -0.005682488 -0.000275019 0.002641709 -0.004876505 -0.000497219 -0.000793409 0.002602675 0.000395285 -0.001070620 0.000513134 0.000230299 0.004171766 0.009131070 0.000003258 -0.005663066 0.004335975 0.000216688 0.012286986 0.004200679 -0.008785277 -0.010331747 0.000687909 0.004377734 -0.009438722 0.002344591 -0.000015316 0.008640989 -0.000872909 -0.000478043 0.044723829 0.011805504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.847527868983 -789.847659480099 -0.000131611116 -789.847656930808 0.000002549291 -789.847660231386 -0.000003300578 -789.847721612199 -0.000061380813 -789.847721499636 0.000000112563 -789.847721830590 -0.000000330955 -789.847721890708 -0.000000060117 -789.847721926133 -0.000000035425 -789.847721927633 -0.000000001500 -789.847721927693 -0.000000000060 -789.847721927697 -0.000000000004 -789.847721928 12 7.862526319060e+02 -3.995220655834e+03 1.342518715082e+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= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728309 -14.057389 -14.038685 -14.020843 -14.016199 -14.011156 -14.009432 -10.028119 -10.026477 -10.004378 -9.980353 -9.970913 -9.924286 -9.922434 -9.920051 -9.915221 -9.912272 -0.963567 -0.940682 -0.906563 -0.868351 -0.829065 -0.825375 -0.805765 -0.781855 -0.702851 -0.690264 -0.633745 -0.624993 -0.587423 -0.570480 -0.544726 -0.533703 -0.515198 -0.504083 -0.490459 -0.467460 -0.453809 -0.444329 -0.426863 -0.412919 -0.400953 -0.393579 -0.386203 -0.377512 -0.365580 -0.362305 -0.337248 -0.332088 -0.322979 -0.311401 -0.307323 -0.270557 -0.240700 -0.231786 -0.226700 -0.226251 -0.222125 -0.204137 -0.199880 -0.084817 -0.067483 -0.051867 -0.042443 0.019758 0.046702 0.050509 0.059189 0.062716 0.089415 0.097579 0.103692 0.110158 0.126015 0.139847 0.144807 0.150912 0.158524 0.166714 0.179753 0.189417 0.196048 0.205962 0.215016 0.226759 0.228699 0.241294 0.256423 0.258739 0.263055 0.267478 0.269624 0.287023 0.289237 0.291413 0.316649 0.320657 0.324203 0.330291 0.333423 0.341814 0.348328 0.355666 0.366106 0.376589 0.380201 0.386700 0.394586 0.400145 0.410163 0.411347 0.420285 0.427691 0.430784 0.437813 0.448257 0.470929 0.484069 0.488695 0.493686 0.511564 0.518360 0.532581 0.537836 0.554905 0.559933 0.580741 0.602031 0.611980 0.616741 0.629428 0.636662 0.659478 0.688691 0.690764 0.705663 0.717156 0.739838 0.758037 0.770566 0.781616 0.795007 0.817533 0.827502 0.833953 0.859501 0.885404 0.894053 0.906268 0.921746 0.931817 0.957792 0.964474 0.985815 1.016213 1.043152 1.051130 1.055122 1.091505 1.136656 1.157357 1.203644 1.216488 1.278308 1.294842 1.326270 1.327296 1.387560 1.399964 1.450649 1.460200 1.500111 1.693984 22.266028 22.408900 22.430382 22.455597 22.498260 22.566821 22.575869 22.644168 22.717959 22.774347 31.429991 31.453334 31.459764 31.496717 31.508141 31.536499 41.563537 29.117828 22.044295 22.045641 22.045972 22.045246 22.045618 22.045983 15.957799 15.957204 15.958006 15.955702 15.957003 15.954541 15.954176 15.954357 15.954388 15.953839 1.810245 2.470442 1.927018 1.952436 2.079454 2.134594 2.054541 1.662101 1.737569 1.619019 1.752290 1.784915 1.668753 1.500563 1.690013 1.543459 1.542396 1.256220 1.486972 1.648018 1.646372 1.675850 1.178402 1.410124 1.490862 1.453429 1.212217 1.199640 1.575259 1.675795 1.964393 1.314840 1.799963 1.364521 1.671525 1.470520 1.179262 1.755472 1.906056 1.959660 1.953384 1.914344 2.085811 1.740654 1.853079 1.577872 1.812226 2.003450 1.377686 1.412450 1.311451 2.275268 1.260977 1.291822 1.524564 1.701001 1.961071 1.708254 1.491807 1.760477 1.621678 1.665438 1.689502 1.877796 1.688214 1.301938 1.444637 1.197675 1.275894 1.500618 1.728318 1.380543 1.865107 1.764948 1.898272 1.382989 1.413550 1.410346 1.411667 1.355178 1.394986 1.354168 1.586559 1.493917 2.154272 1.935874 2.328196 1.870095 2.125422 1.870673 2.388203 2.103583 1.586400 2.040908 2.353295 1.764605 1.593244 2.417219 2.805500 2.617334 1.932629 3.444612 1.730995 2.078449 2.712206 3.363002 2.758441 2.381722 2.056841 2.006644 2.678786 2.098087 2.992402 2.394730 2.157262 2.145124 2.274255 2.293017 2.103098 2.548081 2.344200 2.414231 2.596319 2.679348 2.676132 2.864516 2.730152 2.738710 2.638804 2.491943 2.924404 2.680826 2.988714 2.924047 2.834838 2.908511 2.879168 2.876498 2.655691 3.012280 2.728977 2.760110 2.779222 2.703560 2.694830 2.685762 3.546556 2.880794 3.349587 3.773896 2.881846 3.822835 3.905445 3.529000 3.560221 5.128216 57.412357 57.395505 57.399178 57.398610 57.405948 57.407590 57.403250 57.390147 57.399020 57.382813 80.072522 80.074170 80.072883 80.073854 80.072197 80.070802 105.844773 7.862526319060D+02 PT1673.200S 2018-02-10T06:56:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N N N C C C C C C C C C C H H H H H H H H H H -0.226970 -0.423195 -0.162330 -0.110368 -0.632283 -0.082474 -0.574439 0.463145 0.329099 -0.311362 -0.455914 -0.407760 -0.373782 0.104118 0.106084 0.094325 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0.73891 0.96782 1.00051 1.16672 0.07890 0.18771 0.45588 1.15965 0.83042 0.87854 0.72384 1.04400 0.98396 0.93405 0.18051 0.08165 0.32848 1.15976 0.83033 0.88716 0.74058 0.91614 1.11535 0.90072 -0.07213 0.30824 0.32243 1.15913 0.83130 0.82434 0.73175 0.99217 0.98121 1.16758 0.23105 0.20410 0.51520 1.15977 0.83035 0.89060 0.72672 1.07949 0.94970 0.90170 0.24075 -0.01746 0.31825 1.15907 0.83134 0.82537 0.71974 1.00686 0.95867 1.18948 0.19320 0.17654 0.51939 1.17440 0.81409 0.76753 0.31497 0.82368 0.94697 0.79640 -0.08274 -0.20402 0.19560 1.17434 0.81399 0.75374 0.44642 0.89201 0.92066 0.79990 -0.09959 -0.25809 0.23490 1.17433 0.81404 0.75024 0.55125 0.94814 0.91263 0.77088 0.06519 0.11896 0.23863 1.17433 0.81409 0.74618 0.56656 0.91719 0.92214 0.79127 0.09575 0.15962 0.26383 1.17438 0.81399 0.74923 0.57247 0.92224 0.93238 0.75536 0.03419 0.13134 0.25382 1.17440 0.81401 0.75512 0.56641 0.94240 0.93384 0.73015 0.10607 0.12264 0.21346 1.17439 0.81431 0.78414 0.23464 0.87020 0.88190 0.78964 0.02417 0.13902 0.18882 1.17456 0.81403 0.79250 0.23293 0.91131 0.83054 0.73651 0.12585 0.07300 0.16470 1.17445 0.81429 0.78909 0.20868 0.88650 0.87067 0.76844 0.20746 0.00130 0.18573 1.17449 0.81419 0.78882 0.44750 0.93059 0.89573 0.72425 0.16895 0.16846 0.19758 0.50646 0.18786 0.51458 0.25553 0.51836 0.27873 0.50865 0.21208 0.48784 0.17361 0.51532 0.23422 0.49483 0.18975 0.48797 0.17640 0.48788 0.17924 0.48599 0.17056 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 N N N N N N C C C C C C C C C C H H H H H H H H H H -0.280555 -0.409961 -0.145085 -0.108581 -0.637819 -0.079869 -0.579652 0.453122 0.321735 -0.344279 -0.450960 -0.339396 -0.358488 0.098756 0.144058 0.093390 -0.310575 0.305680 0.229889 0.202910 0.279270 0.338557 0.250462 0.315422 0.335629 0.332886 0.343452 0.00000 9.05851104e-01 1.78259904e+00 -4.05522182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3024 4.5309 -1.0307 5.1858 -117.4094 -74.7420 -103.0600 -7.0804 4.9788 -2.2393 -19.0056 23.6618 -4.6562 -7.0804 4.9788 -2.2393 94.2076 41.0921 0.6463 2.6734 117.7973 -28.9797 2.3844 -4.1427 -6.3155 6.5068 -7448.3937 -813.6058 -115.1114 -493.1818 113.5714 94.9835 7.3851 -40.5425 31.3175 -955.8918 -1190.2488 -211.6302 -31.8730 7.7141 -17.8138 0 -789.8477219 9.397E-9 8.383E-5 -14.130209,17.5919997,-3.4617907,-5.2641259,3.7015855,-1.6648307 C01 [X(C10H10N6O1)] 0.9058511 1.782599 -0.4055222 @ 0.000000953 -0.000113498 0.000012359 -0.000053829 -0.000018569 0.000052589 0.000014796 0.000002067 -0.000064875 0.000046132 0.000029602 0.000092559 -0.000154533 -0.000060001 -0.000008981 0.000023119 -0.000032495 -0.000071785 0.000002120 0.000134531 -0.000094162 0.000016590 -0.000119820 -0.000025596 0.000014822 -0.000093421 0.000065178 -0.000187979 0.000082595 0.000032777 0.000001631 0.000018164 0.000007565 0.000060201 -0.000061357 -0.000011620 -0.000073768 0.000116739 -0.000061775 -0.000027551 0.000052815 -0.000154480 0.000116597 0.000295361 -0.000043331 -0.000011317 0.000030159 0.000387114 -0.000014632 -0.000012324 -0.000182361 0.000013965 0.000001972 -0.000011174 0.000008341 0.000033120 -0.000001320 -0.000006143 0.000003419 -0.000013053 0.000023623 0.000013927 0.000005213 0.000021711 -0.000049866 0.000013107 0.000035201 -0.000006209 0.000060193 -0.000011064 -0.000096090 0.000039713 0.000153449 -0.000051467 0.000004462 0.000030044 -0.000056155 -0.000015075 -0.000042479 -0.000043197 -0.000013238 220.14659999999992 AuxInfo=1/0/N:12,13,10,11,17,9,8,15,16,14,5,7,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.2,17.1/rA:27O1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;;s8;s8;s9s10;s9s11;s2s3s4;s1s5s9;s3s6s7;s4s6;s10;s11;s12;s13;s2;s17;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000250737 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.14659999999992 0 1 AuxInfo=1/0/N:12,13,10,11,17,9,8,15,16,14,5,7,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.2,17.1/rA:27O1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;;s8;s8;s9s10;s9s11;s2s3s4;s1s5s9;s3s6s7;s4s6;s10;s11;s12;s13;s2;s17;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22913.inp" -scrdir="/scratch/" chk=000250737-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 000250737 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 2 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| 0.000399 0.000085 0.030916 0.008587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.448504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.6015819332 190 448 190 60 60 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 0 220.14659999999992 AuxInfo=1/0/N:12,13,10,11,17,9,8,15,16,14,5,7,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.2,17.1/rA:27O1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;;s8;s8;s9s10;s9s11;s2s3s4;s1s5s9;s3s6s7;s4s6;s10;s11;s12;s13;s2;s17;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470886 0.000000 7.835092 2.398567 0.000000 8.781316 2.311649 2.444780 0.000000 2.313509 6.580011 7.248885 8.774502 0.000000 10.217458 4.126780 2.452985 2.432039 9.700251 0.000000 9.688878 4.738126 2.344155 4.104139 8.679872 2.342383 0.000000 5.107486 1.413584 3.043735 3.696782 5.179611 5.223060 5.291696 0.000000 2.429820 4.263773 5.418954 6.542059 2.470609 7.820821 7.283187 2.852221 0.000000 4.892327 2.500845 2.974327 4.481640 4.358077 5.409816 4.843643 1.421113 2.468383 0.000000 4.243496 2.419261 4.444330 4.678452 4.914648 6.505017 6.714882 1.425173 2.453631 2.455796 0.000000 3.724641 3.765335 4.332592 5.866465 2.954360 6.782972 5.990691 2.443965 1.418830 1.408316 2.811054 0.000000 2.844319 3.714839 5.440982 6.016343 3.735371 7.677138 7.573025 2.454117 1.419548 2.831017 1.401861 2.436719 0.000000 7.646883 1.381594 1.365170 1.388503 7.464120 2.748321 3.555245 2.552213 5.322400 3.130377 3.764703 4.531183 4.987952 0.000000 1.271311 5.764437 6.846906 8.046257 1.388786 9.274238 8.575748 4.354768 1.504219 3.872811 3.801518 2.585902 2.497385 6.819952 0.000000 9.187265 3.601912 1.376171 2.737440 8.485718 1.381430 1.366738 4.407460 6.766362 4.304218 5.791842 5.618217 6.816552 2.304778 8.169376 0.000000 9.944139 3.533574 2.735645 1.357722 9.733501 1.363181 3.547354 4.839985 7.628719 5.381776 5.946923 6.790072 7.241380 2.306390 9.125421 2.298863 0.000000 5.865666 2.743234 2.247623 4.241270 5.036085 4.686552 3.823916 2.169142 3.462449 1.090545 3.438695 2.187337 3.921388 2.855531 4.769480 3.456125 4.900604 0.000000 4.888002 2.627281 4.943906 4.615934 5.869777 6.722423 7.279903 2.187851 3.445000 3.450396 1.097345 3.908395 2.167489 3.999536 4.664770 6.215477 5.957247 4.344106 0.000000 4.093251 4.643179 4.734893 6.580370 2.679207 7.165034 6.018296 3.423131 2.193478 2.147916 3.907259 1.096905 3.441619 5.202382 2.846585 5.893981 7.362962 2.487699 5.004532 0.000000 2.474285 4.598751 6.483028 6.852051 4.013464 8.655161 8.650656 3.454421 2.160581 3.925367 2.180789 3.419984 1.094645 5.929649 2.647889 7.854662 8.127671 5.015775 2.515094 4.338044 0.000000 6.780643 1.024787 3.253940 2.322923 7.193232 4.552523 5.540745 2.086403 4.777005 3.391100 2.545051 4.530362 3.944156 1.997720 6.237515 4.300892 3.674490 3.752579 2.300620 5.490296 4.647646 0.000000 10.865641 4.400505 3.829792 2.092365 10.761043 2.094702 4.428784 5.768351 8.597186 6.418405 6.767009 7.824505 8.108675 3.299933 10.100018 3.291468 1.094147 5.982433 6.639813 8.433060 8.935783 4.341781 0.000000 3.242000 6.383501 6.735789 8.465029 1.017022 9.166401 7.974041 5.037766 2.682721 4.004737 5.048997 2.655871 4.066346 7.113089 2.124704 7.899327 9.321852 4.503677 6.080657 2.073023 4.564481 7.105275 10.377394 0.000000 2.516173 7.574488 8.262507 9.784502 1.019226 10.713628 9.646828 6.167936 3.393122 5.375021 5.810101 3.969665 4.550106 8.479597 2.066875 9.489603 10.751671 6.042018 6.712550 3.641450 4.647063 8.156754 11.777532 1.754973 0.000000 9.146143 4.862550 2.529074 4.697927 7.960005 3.272334 1.016847 5.141783 6.784785 4.435929 6.556980 5.424523 7.250821 3.878790 7.982802 2.069667 4.364435 3.355727 7.252809 5.300422 8.343822 5.772220 5.320137 7.200759 8.898121 0.000000 10.704403 5.623002 3.265563 4.673535 9.661383 2.503788 1.017311 6.269195 8.300236 5.860307 7.687554 7.002469 8.578414 4.360320 9.586340 2.058519 3.850875 4.840160 8.206523 6.997734 9.652098 6.357770 4.548873 8.931533 10.618595 1.774909 0.000000 C10H10N6O 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 0 220.14659999999992 AuxInfo=1/0/N:12,13,10,11,17,9,8,15,16,14,5,7,6,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.2,17.1/rA:27O1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;;s8;s8;s9s10;s9s11;s2s3s4;s1s5s9;s3s6s7;s4s6;s10;s11;s12;s13;s2;s17;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3541870 0.1888498 0.1659351 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= 6480 LenP2D= 21536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.44D-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 -789.542556363969 -788.881125355010 0.661431008959 -789.465514395440 -0.584389040430 -789.747529259053 -0.282014863613 -789.830030609015 -0.082501349962 -789.841821587345 -0.011790978330 -789.846136244756 -0.004314657411 -789.847366398629 -0.001230153873 -789.847610571179 -0.000244172549 -789.847639534530 -0.000028963352 -789.847641668459 -0.000002133929 -789.847709193300 -0.000067524840 -789.847708535982 0.000000657318 -789.847709517964 -0.000000981982 -789.847709533980 -0.000000016016 -789.847709575136 -0.000000041156 -789.847709579330 -0.000000004194 -789.847709579422 -0.000000000093 -789.847709579449 -0.000000000027 -789.847709579420 0.000000000030 -789.847709579 20 7.862526894675e+02 -3.995220768747e+03 1.342518787767e+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=168121608. 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= 9.29D-15 1.19D-09 XBig12= 7.71D+02 1.73D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 1.80D+02 2.45D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 7.83D-01 8.87D-02. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 6.21D-04 2.71D-03. 70 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 1.71D-07 3.34D-05. 15 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 1.70D-11 4.04D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 2.73D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.467 -2.437 169.928 -0.593 0.373 62.118 518.636 -24.161 386.654 -4.717 1.712 93.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297S 2018-02-10T07:01:55.000+01:00 -18.72831 -14.05739 -14.03868 -14.02084 -14.01620 -14.01116 -14.00943 -10.02812 -10.02648 -10.00438 -9.98035 -9.97091 -9.92428 -9.92243 -9.92005 -9.91522 -9.91227 -0.96356 -0.94068 -0.90656 -0.86835 -0.82906 -0.82538 -0.80576 -0.78185 -0.70285 -0.69026 -0.63374 -0.62499 -0.58742 -0.57048 -0.54473 -0.53370 -0.51520 -0.50408 -0.49046 -0.46746 -0.45381 -0.44433 -0.42686 -0.41292 -0.40095 -0.39358 -0.38620 -0.37751 -0.36558 -0.36231 -0.33725 -0.33209 -0.32298 -0.31140 -0.30732 -0.27056 -0.24070 -0.23179 -0.22670 -0.22625 -0.22212 -0.20414 -0.19988 -0.08482 -0.06748 -0.05187 -0.04244 0.01976 0.04670 0.05051 0.05919 0.06271 0.08942 0.09758 0.10369 0.11016 0.12602 0.13985 0.14481 0.15092 0.15852 0.16672 0.17975 0.18942 0.19605 0.20596 0.21502 0.22674 0.22870 0.24130 0.25643 0.25875 0.26306 0.26747 0.26963 0.28702 0.28924 0.29142 0.31665 0.32067 0.32420 0.33029 0.33343 0.34182 0.34833 0.35566 0.36611 0.37660 0.38021 0.38671 0.39459 0.40014 0.41016 0.41136 0.42028 0.42772 0.43078 0.43781 0.44826 0.47093 0.48407 0.48870 0.49370 0.51157 0.51836 0.53258 0.53783 0.55491 0.55993 0.58074 0.60203 0.61198 0.61674 0.62943 0.63666 0.65948 0.68869 0.69076 0.70565 0.71716 0.73983 0.75804 0.77056 0.78161 0.79501 0.81753 0.82750 0.83395 0.85950 0.88540 0.89405 0.90627 0.92174 0.93182 0.95779 0.96448 0.98581 1.01622 1.04315 1.05113 1.05512 1.09150 1.13666 1.15736 1.20365 1.21649 1.27831 1.29484 1.32627 1.32729 1.38756 1.39996 1.45065 1.46021 1.50011 1.69399 22.26603 22.40890 22.43038 22.45560 22.49826 22.56682 22.57587 22.64417 22.71796 22.77435 31.42999 31.45333 31.45976 31.49672 31.50814 31.53650 41.56354 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 N N N N N N C C C C C C C C C C H H H H H H H H H H -0.280546 -0.409993 -0.145069 -0.108569 -0.637821 -0.079857 -0.579660 0.453155 0.321741 -0.344286 -0.450971 -0.339347 -0.358493 0.098756 0.144030 0.093377 -0.310584 0.305675 0.229888 0.202885 0.279266 0.338562 0.250462 0.315423 0.335634 0.332889 0.343453 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 N N N N N N C C C C C C C C C C -0.280546 -0.071431 -0.145069 -0.108569 0.013236 -0.079857 0.096683 0.453155 0.321741 -0.038611 -0.221084 -0.136462 -0.079227 0.098756 0.144030 0.093377 -0.060122 0.00000 -9.22166199e-01 1.79460111e+00 3.02779875e-01 2.92467059e+02 -2.43657315e+00 1.69928482e+02 -5.92647770e-01 3.72742027e-01 6.21177704e+01 -4.3446 -1.6676 -0.0007 -0.0004 -0.0002 7.3133 31.0599 43.1283 55.5913 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 30.9708 43.1254 55.5057 78.6708 110.5535 176.3889 185.3197 205.2018 247.7971 285.7343 306.1434 398.4078 407.4046 428.0094 446.8221 461.6811 480.1591 509.2453 515.4098 561.1477 567.2514 579.6351 582.1995 623.2201 669.0280 683.7281 696.4842 720.0814 732.1378 764.3379 786.8892 803.3514 843.8161 860.1821 864.7773 915.1165 946.5775 964.5795 983.6382 992.3288 1007.1510 1042.6984 1074.9522 1118.3748 1134.9866 1187.4864 1191.1151 1248.2413 1268.2891 1308.9906 1324.9148 1352.2285 1372.7412 1404.6815 1423.5340 1467.5778 1494.2189 1504.6976 1521.4058 1543.8031 1575.5974 1594.9905 1621.0055 1625.2973 1632.6774 3119.4189 3122.9164 3163.9179 3164.0599 3193.0590 3514.0220 3530.1155 3551.7640 3683.5774 3710.4145 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