Gaussian 09 GINC-KIMIK2023 CBGUSER 000247466 EM64L-G09RevD.01 26-Jan-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 232.10609999999986 0 1 AuxInfo=1/0/N:15,12,16,13,14,10,17,9,11,8,7,5,2,4,6,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.1,14.1,15.1,16.1/rA:27OOO1O1O1O1NNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s7;s1;s3s7s8;s7;s2s10;s4s9;s12;s5s10;s6s8s15;s9;s10;s12;s13;s13;s14;s8;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18674.inp" -scrdir="/scratch/" chk=000247466.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 000247466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 15 15 16 9 10 13 27 11 14 16 17 9 11 12 11 17 24 14 18 13 16 19 15 20 21 22 23 17 25 26 1.4248 1.4437 1.4273 0.9813 1.2156 1.1999 1.2052 1.2084 1.4853 1.4446 1.4108 1.4031 1.4527 1.0317 1.5624 1.121 1.5402 1.539 1.1125 1.3517 1.1051 1.1089 1.1029 1.0975 1.4555 1.0931 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 9 13 9 9 11 11 11 17 1 1 1 7 7 14 1 1 1 13 13 16 3 3 7 7 7 15 2 2 2 10 10 21 4 4 9 12 12 17 5 5 10 6 6 8 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 27 11 12 12 17 24 24 7 14 18 14 18 18 13 16 19 16 19 19 7 8 8 15 20 20 10 21 22 21 22 22 9 23 23 17 25 25 10 26 26 8 15 15 117.0053 110.9405 117.9052 120.7346 121.3137 124.9876 116.9531 118.0593 109.9484 101.7499 112.2337 110.0597 109.998 112.592 105.7883 106.1622 112.0006 111.4974 111.7983 109.4282 120.3819 124.002 115.6132 120.7402 115.8291 123.3992 108.4772 104.0351 111.6945 111.8153 111.6237 108.9668 119.4752 125.6775 114.8446 122.9002 121.6563 115.4379 121.981 123.966 114.0495 116.5321 129.4136 114.0497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 10 10 10 9 9 9 27 27 27 11 11 11 12 12 12 9 9 12 12 9 9 11 11 17 17 24 24 11 11 24 24 1 1 7 7 18 18 1 1 1 16 16 16 19 19 19 1 1 13 13 19 19 7 7 20 20 12 12 25 25 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 9 9 9 10 10 10 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 17 17 17 17 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 7 14 18 13 16 19 10 21 22 1 14 18 1 14 18 3 8 3 8 15 20 15 20 3 7 3 7 6 15 6 15 4 23 4 23 4 23 2 21 22 2 21 22 2 21 22 5 26 5 26 5 26 17 25 17 25 6 8 6 8 71.9346 -171.4375 -50.8448 114.68 -126.7364 -7.3559 83.3766 -157.4534 -40.0656 -134.7959 113.9097 -10.7086 42.7564 -68.538 166.8437 5.201 -175.3931 -172.3364 7.0695 176.3759 -5.599 -6.1561 171.8691 176.3612 -3.0206 -3.5075 177.1107 178.8631 -1.8464 -1.2696 178.0209 138.9144 -40.5263 -104.5386 76.0206 18.5729 -160.8678 175.512 61.3589 -61.0032 60.5345 -53.6187 -175.9808 -62.3225 -176.4756 61.1623 29.3621 -151.293 144.1086 -36.5465 -91.6889 87.656 0.721 179.8095 -177.1498 1.9388 -177.6931 3.1286 3.166 -176.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 6779 LenP2D= 22787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.99D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00226 0.00330 0.00533 0.00933 0.01125 0.01239 0.01269 0.01352 0.01418 0.01536 0.01926 0.02022 0.02239 0.03256 0.04269 0.04549 0.04627 0.05031 0.05286 0.05625 0.05710 0.05985 0.06801 0.07946 0.09188 0.11502 0.13774 0.14832 0.15463 0.15880 0.16011 0.16059 0.16685 0.17333 0.18518 0.19826 0.21172 0.21400 0.22304 0.22460 0.23066 0.23579 0.24333 0.24945 0.25278 0.25712 0.27153 0.28416 0.28866 0.29490 0.31636 0.32412 0.32733 0.33005 0.33372 0.33409 0.33978 0.34421 0.34838 0.35671 0.36619 0.39372 0.40096 0.41913 0.42402 0.43092 0.43350 0.46906 0.51110 0.53157 0.83697 0.98120 1.01003 1.04158 RFO step: Lambda=-4.89811441D-07. 1 2 3 0.00238885 0.00000294 0.00000000 0.00000189 0.00000064 0.00000064 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 A44 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 D59 D60 2.76117 2.78044 2.76971 1.87126 2.39497 2.35573 2.36361 2.38217 2.77066 2.69371 2.64764 2.62691 2.72084 1.93778 2.90956 2.10425 2.93808 2.90018 2.10481 2.58662 2.06134 2.08129 2.09255 2.10745 2.75999 2.05917 2.11054 2.01183 1.91896 2.03533 2.12729 2.12032 2.23271 2.02252 2.02776 2.00395 1.82299 1.92138 1.98615 1.83301 1.89557 1.87410 1.94060 1.93088 1.92706 1.89899 1.89203 2.13342 2.15600 1.99374 2.13487 2.01700 2.13115 1.92979 1.84158 1.96651 1.92873 1.89856 1.89813 2.17346 2.14682 1.96265 2.10733 2.11539 2.06038 2.17267 2.13304 1.97742 2.08738 2.22089 1.97486 1.13820 -2.95760 -0.92553 2.38399 -1.78941 0.31400 1.35954 -2.83787 -0.76917 -1.88283 2.30086 0.23003 1.23491 -0.86459 -2.93542 0.06111 -3.08740 -3.05672 0.07795 3.10139 -0.05923 -0.06522 3.05735 3.09149 -0.04308 -0.02771 3.12091 -3.13789 -0.00705 -0.01875 3.11208 -2.52528 0.64036 -0.32668 2.83896 1.70800 -1.40955 -3.09237 1.15840 -0.92421 1.07251 -0.95990 -3.04251 -1.00191 -3.03433 1.16625 0.26014 -2.87050 2.33850 -0.79214 -1.86603 1.28651 0.00893 3.13595 -3.11240 0.01462 -3.12777 0.02558 0.02795 -3.10189 0.00023 0.00008 -0.00006 0.00000 0.00000 0.00006 0.00007 0.00004 -0.00019 0.00003 -0.00008 -0.00005 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00009 0.00011 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00008 -0.00001 -0.00005 0.00005 -0.00001 -0.00006 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00024 -0.00002 -0.00001 0.00004 0.00004 0.00005 0.00007 0.00006 -0.00006 0.00003 -0.00002 -0.00011 -0.00013 0.00001 -0.00015 0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00006 -0.00001 -0.00002 0.00001 -0.00019 -0.00005 -0.00017 0.00030 -0.00012 0.00001 0.00005 -0.00006 0.00032 -0.00018 -0.00035 0.00009 0.00000 0.00010 -0.00028 0.00027 -0.00024 0.00014 -0.00008 0.00018 0.00005 -0.00013 0.00008 0.00007 0.00010 -0.00017 0.00002 0.00012 -0.00006 -0.00015 0.00006 0.00001 -0.00018 -0.00001 0.00020 -0.00003 -0.00003 0.00007 -0.00004 -0.00010 0.00014 -0.00005 0.00004 0.00001 0.00083 0.00102 0.00087 0.00094 0.00109 0.00134 -0.00035 -0.00046 -0.00040 -0.00147 -0.00155 -0.00173 -0.00075 -0.00082 -0.00100 0.00050 0.00038 -0.00022 -0.00034 -0.00043 -0.00047 0.00033 0.00029 -0.00002 0.00010 0.00010 0.00022 0.00022 0.00015 0.00010 0.00003 -0.00087 -0.00087 -0.00054 -0.00055 -0.00041 -0.00042 0.00099 0.00093 0.00097 0.00075 0.00069 0.00073 0.00049 0.00043 0.00047 -0.00051 -0.00062 -0.00059 -0.00070 -0.00050 -0.00061 -0.00004 -0.00013 0.00000 -0.00009 -0.00026 -0.00018 -0.00017 -0.00009 0.00059 0.00024 -0.00008 0.00001 -0.00003 0.00005 0.00006 0.00005 -0.00060 0.00025 -0.00019 -0.00008 -0.00005 0.00003 0.00000 0.00005 0.00003 -0.00021 0.00005 0.00006 0.00006 0.00003 -0.00003 -0.00008 -0.00004 0.00000 -0.00006 -0.00048 -0.00011 -0.00020 0.00023 -0.00003 0.00004 0.00003 -0.00006 -0.00061 0.00006 -0.00002 0.00017 0.00004 0.00040 -0.00006 0.00011 0.00018 -0.00017 0.00019 -0.00025 -0.00018 0.00021 -0.00003 0.00004 0.00002 -0.00008 0.00019 -0.00013 0.00006 -0.00011 0.00000 -0.00002 0.00013 -0.00037 0.00024 -0.00001 -0.00016 0.00017 -0.00010 -0.00007 0.00018 -0.00012 0.00012 0.00000 0.00036 0.00024 0.00073 -0.00243 -0.00261 -0.00273 -0.00106 -0.00116 -0.00124 -0.00221 -0.00195 -0.00257 -0.00197 -0.00172 -0.00233 -0.00129 0.00007 -0.00153 -0.00017 0.00030 -0.00056 0.00055 -0.00032 0.00104 -0.00034 0.00117 -0.00021 0.00036 0.00045 0.00022 0.00032 -0.00040 -0.00057 -0.00103 -0.00119 -0.00060 -0.00077 -0.00216 -0.00204 -0.00195 -0.00216 -0.00204 -0.00195 -0.00187 -0.00176 -0.00167 -0.00031 -0.00074 -0.00043 -0.00086 -0.00045 -0.00088 -0.00042 -0.00039 0.00050 0.00053 0.00006 -0.00005 0.00003 -0.00007 0.00083 0.00022 -0.00009 0.00005 0.00001 0.00009 0.00013 0.00011 -0.00066 0.00028 -0.00021 -0.00019 -0.00018 0.00004 -0.00015 0.00010 0.00006 -0.00020 0.00002 0.00006 0.00001 0.00001 -0.00003 -0.00014 -0.00005 -0.00002 -0.00005 -0.00067 -0.00016 -0.00037 0.00054 -0.00015 0.00005 0.00007 -0.00013 -0.00030 -0.00012 -0.00037 0.00027 0.00005 0.00051 -0.00034 0.00038 -0.00006 -0.00003 0.00011 -0.00006 -0.00013 0.00008 0.00005 0.00011 0.00012 -0.00025 0.00021 -0.00002 0.00000 -0.00026 0.00005 -0.00001 -0.00005 -0.00038 0.00043 -0.00004 -0.00019 0.00023 -0.00014 -0.00017 0.00031 -0.00017 0.00016 0.00001 0.00120 0.00126 0.00160 -0.00149 -0.00152 -0.00138 -0.00142 -0.00163 -0.00164 -0.00369 -0.00350 -0.00430 -0.00272 -0.00254 -0.00333 -0.00079 0.00046 -0.00176 -0.00051 -0.00013 -0.00103 0.00088 -0.00003 0.00102 -0.00024 0.00127 0.00001 0.00057 0.00060 0.00032 0.00035 -0.00127 -0.00144 -0.00157 -0.00174 -0.00102 -0.00119 -0.00117 -0.00112 -0.00099 -0.00141 -0.00135 -0.00122 -0.00138 -0.00132 -0.00120 -0.00082 -0.00136 -0.00102 -0.00156 -0.00095 -0.00149 -0.00046 -0.00052 0.00050 0.00044 -0.00020 -0.00023 -0.00013 -0.00016 2.76200 2.78066 2.76962 1.87130 2.39498 2.35582 2.36374 2.38228 2.77000 2.69399 2.64743 2.62672 2.72066 1.93782 2.90941 2.10434 2.93814 2.89998 2.10484 2.58668 2.06135 2.08130 2.09252 2.10732 2.75994 2.05916 2.11049 2.01116 1.91880 2.03496 2.12783 2.12017 2.23276 2.02259 2.02763 2.00365 1.82287 1.92101 1.98642 1.83306 1.89608 1.87376 1.94099 1.93082 1.92703 1.89910 1.89197 2.13329 2.15609 1.99380 2.13499 2.01712 2.13090 1.93000 1.84157 1.96652 1.92847 1.89862 1.89812 2.17340 2.14644 1.96308 2.10729 2.11519 2.06061 2.17254 2.13287 1.97773 2.08721 2.22104 1.97487 1.13940 -2.95634 -0.92392 2.38250 -1.79093 0.31261 1.35812 -2.83950 -0.77081 -1.88651 2.29736 0.22574 1.23218 -0.86713 -2.93876 0.06033 -3.08695 -3.05848 0.07744 3.10126 -0.06026 -0.06434 3.05732 3.09250 -0.04332 -0.02643 3.12092 -3.13731 -0.00645 -0.01843 3.11243 -2.52656 0.63891 -0.32825 2.83722 1.70698 -1.41073 -3.09354 1.15729 -0.92520 1.07111 -0.96126 -3.04374 -1.00329 -3.03565 1.16505 0.25931 -2.87186 2.33748 -0.79370 -1.86698 1.28503 0.00847 3.13542 -3.11190 0.01506 -3.12797 0.02535 0.02782 -3.10205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000039 0.009468 0.002389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.071758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 15 15 16 9 10 13 27 11 14 16 17 9 11 12 11 17 24 14 18 13 16 19 15 20 21 22 23 17 25 26 1.4611 1.4713 1.4657 0.9902 1.2674 1.2466 1.2508 1.2606 1.4662 1.4255 1.4011 1.3901 1.4398 1.0254 1.5397 1.1135 1.5548 1.5347 1.1138 1.3688 1.0908 1.1014 1.1073 1.1152 1.4605 1.0897 1.1168 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A44 9 13 9 9 11 11 11 17 1 1 1 7 7 14 1 1 1 13 13 16 3 3 7 7 7 15 2 2 2 10 10 21 4 4 9 12 12 17 5 5 10 6 6 8 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 27 11 12 12 17 24 24 7 14 18 14 18 18 13 16 19 16 19 19 7 8 8 15 20 20 10 21 22 21 22 22 9 23 23 17 25 25 10 26 26 8 15 15 115.2693 109.9482 116.6158 121.8846 121.4851 127.9249 115.8816 116.1821 114.8181 104.4497 110.0869 113.7979 105.024 108.6081 107.378 111.1884 110.6312 110.4123 108.8041 108.4053 122.2358 123.5299 114.233 122.3191 115.5654 122.1061 110.569 105.5149 112.6728 110.508 108.7796 108.7547 124.5299 123.0036 112.4514 120.7409 121.2028 118.0512 124.4851 122.2142 113.2977 119.5983 127.2474 113.151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D59 10 10 10 9 9 9 27 27 27 11 11 11 12 12 12 9 9 12 12 9 9 11 11 17 17 24 24 11 11 24 24 1 1 7 7 18 18 1 1 1 16 16 16 19 19 19 1 1 13 13 19 19 7 7 20 20 12 12 25 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 9 9 9 10 10 10 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 17 17 17 17 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 7 14 18 13 16 19 10 21 22 1 14 18 1 14 18 3 8 3 8 15 20 15 20 3 7 3 7 6 15 6 15 4 23 4 23 4 23 2 21 22 2 21 22 2 21 22 5 26 5 26 5 26 17 25 17 25 6 8 6 65.2139 -169.458 -53.0289 136.5927 -102.5255 17.9907 77.8956 -162.5982 -44.07 -107.8779 131.8298 13.1799 70.7549 -49.5374 -168.1873 3.5015 -176.8951 -175.1371 4.4662 177.6968 -3.3936 -3.7366 175.1731 177.1292 -2.4683 -1.5874 178.8151 -179.7878 -0.404 -1.0744 178.3093 -144.688 36.6898 -18.7175 162.6603 97.8611 -80.761 -177.1796 66.3716 -52.9532 61.4504 -54.9984 -174.3232 -57.4053 -173.8541 66.8211 14.9049 -164.4676 133.9861 -45.3863 -106.9158 73.7117 0.5115 179.6765 -178.3273 0.8377 -179.2077 1.4654 1.6015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.10609999999986 AuxInfo=1/0/N:15,12,16,13,14,10,17,9,11,8,7,5,2,4,6,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.1,14.1,15.1,16.1/rA:27OOO1O1O1O1NNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s7;s1;s3s7s8;s7;s2s10;s4s9;s12;s5s10;s6s8s15;s9;s10;s12;s13;s13;s14;s8;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633518 0.000000 3.919057 5.857622 0.000000 3.346873 6.522890 4.020120 0.000000 2.673741 4.117965 5.339907 5.685919 0.000000 6.239766 8.547579 4.580464 6.804035 5.761520 0.000000 2.383330 5.346387 2.311002 3.294966 3.472099 4.066168 0.000000 4.708258 6.994418 2.313812 5.111254 5.085709 2.266942 2.409976 0.000000 1.424830 4.622815 2.769191 2.392813 3.640965 5.548793 1.485289 3.765149 0.000000 1.443729 2.408923 4.126128 4.629299 2.405286 6.467147 3.030394 4.949841 2.445937 0.000000 3.583624 5.956595 1.215554 3.990366 4.580772 3.577539 1.444617 1.403078 2.510257 3.908771 0.000000 2.851044 5.848560 3.585598 4.120282 2.868525 3.608449 1.410828 2.789203 2.517611 3.476653 2.489148 0.000000 2.380501 1.427273 5.118922 5.162129 3.604059 7.974728 4.373346 6.330481 3.417393 1.540248 5.169592 4.943966 0.000000 2.319007 5.770494 3.840146 1.199881 4.511481 6.216971 2.497797 4.649103 1.562370 3.693063 3.546497 3.137152 4.412781 0.000000 4.166269 6.868097 4.069056 5.206075 3.639484 2.410878 2.401487 2.439777 3.758261 4.595180 2.856371 1.351720 6.116573 4.344245 0.000000 2.385305 2.917509 5.160070 5.695021 1.205151 6.396759 3.668188 5.370956 3.519514 1.538959 4.650636 3.516238 2.545202 4.598676 4.420444 0.000000 5.042454 7.492151 3.650764 5.707249 4.781962 1.208402 2.863535 1.452735 4.347642 5.334406 2.533098 2.466405 6.835963 5.062018 1.455546 5.367442 0.000000 2.120242 4.480520 2.297569 2.605128 4.431066 6.009969 2.145100 3.958719 1.120971 2.705269 2.563668 3.431371 3.369771 2.245710 4.542383 4.060576 4.852117 0.000000 2.127274 2.718056 3.357647 4.834324 2.949157 5.941091 2.785671 4.281700 2.523001 1.112471 3.268380 3.464540 2.209644 4.018795 4.406733 2.178285 4.857211 2.491196 0.000000 2.517537 5.603898 4.436626 4.173721 2.274820 4.562602 2.137787 3.890100 2.668594 3.273733 3.453846 1.105066 4.637065 3.042013 2.166294 3.082199 3.487531 3.732815 3.607536 0.000000 2.668075 2.008616 5.997289 5.386739 3.699213 8.598528 4.949662 7.082131 3.912583 2.207165 5.940023 5.329176 1.108937 4.596839 6.552338 2.773672 7.445696 4.063033 3.137680 4.801924 0.000000 2.659616 2.101751 4.861457 4.745546 4.491056 8.278688 4.489216 6.423466 3.331467 2.200189 5.139581 5.316542 1.102923 4.229316 6.528915 3.511979 7.120666 2.981112 2.581697 5.127723 1.800340 0.000000 2.485709 6.034160 4.716422 2.044566 4.214355 6.386914 2.946672 5.141152 2.255300 3.921683 4.209424 3.090116 4.675752 1.097493 4.286611 4.504135 5.259267 3.167544 4.454594 2.658188 4.641064 4.694400 0.000000 5.593471 7.631085 2.552673 5.786835 6.024202 2.483795 3.340898 1.031702 4.584442 5.744100 2.084533 3.820878 7.053346 5.471181 3.379574 6.231865 2.141230 4.588047 4.957114 4.921292 7.880290 7.068827 6.053409 0.000000 4.859657 7.476638 5.159864 6.017607 3.823221 2.693367 3.405448 3.418055 4.653904 5.264215 3.947950 2.138468 6.776174 5.101750 1.093132 4.799905 2.163426 5.524064 5.197834 2.533930 7.097574 7.300696 4.840275 4.272741 0.000000 3.332046 2.530229 5.978625 6.677083 2.038412 7.218467 4.702339 6.250002 4.508526 2.229192 5.564831 4.573775 2.695681 5.614921 5.376081 1.103221 6.256703 4.910622 2.755377 4.149392 2.849272 3.767366 5.528538 7.046086 5.685885 0.000000 4.052281 0.981348 5.567614 6.713239 4.692378 8.521657 5.449289 6.858561 4.795150 2.792971 5.825803 6.110957 2.000333 6.061493 7.062558 3.503729 7.503883 4.449167 2.716187 6.035887 2.829974 2.286902 6.475407 7.381758 7.756067 3.179546 0.000000 0.6332334 0.3161996 0.2704280 -18.75665 -14.08479 -14.05831 -10.06323 -10.02850 -10.02620 -10.01872 -10.01516 -9.99539 -9.98251 -9.98083 -9.92551 -1.03458 -1.02431 -1.02259 -1.00504 -0.99682 -0.97884 -0.91192 -0.86130 -0.75984 -0.73522 -0.67487 -0.64082 -0.62894 -0.60192 -0.57345 -0.55687 -0.53299 -0.52777 -0.50581 -0.49998 -0.47938 -0.46078 -0.45597 -0.44699 -0.43097 -0.42771 -0.40906 -0.40391 -0.40247 -0.39790 -0.38563 -0.38100 -0.37801 -0.37363 -0.37221 -0.33858 -0.32471 -0.31471 -0.28831 -0.26667 -0.25996 -0.25636 -0.24764 -0.23454 -0.22701 -0.22155 -0.10703 -0.10106 -0.08418 -0.04152 -0.00294 0.03008 0.05188 0.05275 0.06780 0.07085 0.07708 0.09247 0.09573 0.09986 0.11824 0.12429 0.13220 0.14273 0.14984 0.15415 0.16490 0.16736 0.17228 0.17559 0.18734 0.21329 0.21574 0.22245 0.23779 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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 -18.81776 -18.80324 -18.80291 -18.79549 -18.76944 -18.75665 -14.08479 -14.05831 -10.06323 -10.02850 -10.02620 -10.01872 -10.01516 -9.99539 -9.98251 -9.98083 -9.92551 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0 0 0 0 0 0 0 0 0 0 232.10609999999986 AuxInfo=1/0/N:15,12,16,13,14,10,17,9,11,8,7,5,2,4,6,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.1,14.1,15.1,16.1/rA:27OOO1O1O1O1NNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s7;s1;s3s7s8;s7;s2s10;s4s9;s12;s5s10;s6s8s15;s9;s10;s12;s13;s13;s14;s8;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.741614 0.000000 3.652428 5.230276 0.000000 3.499281 7.155482 4.541749 0.000000 2.812517 4.199359 4.490469 5.314985 0.000000 6.381051 8.527747 4.675943 6.113614 5.329095 0.000000 2.466375 5.478535 2.359106 2.880687 3.203093 4.122352 0.000000 4.611279 6.677510 2.341983 4.795063 4.318851 2.335603 2.364510 0.000000 1.461146 4.822501 2.769584 2.469920 3.529009 5.586796 1.466170 3.698787 0.000000 1.471346 2.483281 3.497111 4.837511 2.468490 6.482967 3.061326 4.639752 2.476941 0.000000 3.436356 5.642105 1.267364 3.969738 3.851273 3.649037 1.425450 1.390099 2.460525 3.533602 0.000000 3.175498 6.328563 3.627166 3.045133 3.104613 3.646461 1.401072 2.730419 2.506544 3.885384 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5.066834 2.343093 0.000000 3.034637 6.423671 4.467823 2.798233 3.136226 4.579842 2.114695 3.818334 2.659890 3.997368 3.416829 1.090814 5.300737 2.780222 2.156512 3.925346 3.465809 3.703359 4.409141 0.000000 2.745807 2.055426 5.629251 6.103761 3.621939 8.499062 5.032999 6.801687 4.153269 2.197753 5.706164 5.617959 1.101370 4.914384 6.734872 2.749690 7.361526 4.438904 3.102736 5.373308 0.000000 2.612049 2.150710 4.807114 5.635198 4.484592 8.519043 4.750847 6.495014 3.619089 2.179896 5.213899 5.707577 1.107328 4.393095 6.898728 3.486314 7.336280 3.471450 2.548477 5.642616 1.795388 0.000000 2.480967 5.810383 4.807082 2.076584 5.016499 7.429956 3.469994 5.757681 2.219413 3.871126 4.590619 3.995029 4.392138 1.115216 5.331320 4.937861 6.189101 2.685753 4.256339 3.573608 4.551706 3.989102 0.000000 5.411541 7.072891 2.541446 5.662934 5.078962 2.521089 3.287633 1.025428 4.507737 5.265804 2.056291 3.755758 6.714810 5.606177 3.347253 5.220327 2.104142 4.401118 4.583825 4.843314 7.452310 7.041781 6.595341 0.000000 5.203368 8.040784 5.234166 4.689444 4.182621 2.736388 3.416539 3.415879 4.651768 5.736240 3.968243 2.146240 7.207696 5.014994 1.089668 5.204539 2.194841 5.453891 5.887801 2.513107 7.367869 7.712395 5.966778 4.261943 0.000000 3.455028 2.581515 4.741708 6.674151 2.073916 6.616189 4.419452 5.260780 4.416822 2.226773 4.627814 4.833784 2.723924 5.717379 5.452336 1.116849 5.719703 4.732332 2.642182 5.009825 2.930552 3.782200 5.930171 5.745929 6.074211 0.000000 4.082754 0.990226 4.907280 7.309613 4.758917 8.566266 5.574686 6.584601 4.930409 2.817513 5.525627 6.583933 2.029540 6.142071 7.484398 3.510684 7.560742 4.610397 2.646919 6.805556 2.877481 2.349076 6.032257 6.863243 8.349501 3.145587 0.000000 0.6559025 0.3242323 0.2755551 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. 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 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= 6808 LenP2D= 22794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.08D-03 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 -908.252792632283 -907.740130669957 0.512661962327 -908.308822738998 -0.568692069041 -908.634448045289 -0.325625306291 -908.645722242305 -0.011274197017 -908.658423184309 -0.012700942003 -908.658997775628 -0.000574591319 -908.659063802232 -0.000066026604 -908.659072350671 -0.000008548439 -908.659195688389 -0.000123337718 -908.659194575161 0.000001113228 -908.659196388486 -0.000001813324 -908.659196447509 -0.000000059023 -908.659196475867 -0.000000028358 -908.659196478117 -0.000000002250 -908.659196478385 -0.000000000268 -908.659196478396 -0.000000000011 -908.659196478451 -0.000000000055 -908.659196478 18 9.056721172153e+02 -4.619543859168e+03 1.560018165087e+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. -1.68385079e+00 2.51407192e-01 -4.90192513e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002909519 -0.002740276 0.010967758 -0.014806206 0.018454096 -0.015578233 -0.015573650 -0.039332866 -0.052493026 0.011503715 -0.075117900 -0.002641686 0.039192987 0.021603445 0.052310535 0.070174894 0.039591968 0.003469640 0.008626561 0.006253625 -0.002130218 -0.017543664 -0.002994763 0.011736637 0.002666205 0.000101106 0.007699417 -0.008938544 -0.002714245 0.004348288 0.013415970 0.030263824 0.039709444 -0.016125961 -0.016895258 0.001695291 -0.002652824 -0.000836278 0.006234970 -0.005501533 0.057683254 -0.019637372 0.015540400 0.015960648 0.008566022 -0.036419596 -0.016195974 -0.051349578 -0.053601871 -0.038476356 -0.014468989 0.009434674 0.002014355 0.009169130 -0.002212858 0.000311140 -0.000645105 0.007276339 -0.001848637 -0.006976975 0.007651587 -0.003359470 0.000636372 0.003069544 -0.004627105 0.002465313 -0.001457819 0.006115761 0.011082953 -0.003776156 0.001649242 0.004947846 -0.002404202 -0.001374361 0.000095137 -0.005680890 0.006246633 -0.002559635 0.001052417 0.000264393 -0.006653939 0.075117900 0.022320010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -908.685486265599 -908.685566776448 -0.000080510849 -908.685562318974 0.000004457474 -908.685567960303 -0.000005641329 -908.685661429143 -0.000093468840 -908.685661227814 0.000000201329 -908.685661631863 -0.000000404049 -908.685661724001 -0.000000092138 -908.685661761308 -0.000000037307 -908.685661763522 -0.000000002215 -908.685661763616 -0.000000000094 -908.685661763630 -0.000000000014 -908.685661763636 -0.000000000006 -908.685661764 13 9.047878054111e+02 -4.620956598406e+03 1.561306964677e+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. (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 -18.818467 -18.813768 -18.797675 -18.794498 -18.776841 -18.757238 -14.093729 -14.069885 -10.071857 -10.035985 -10.030600 -10.030111 -10.010820 -9.995145 -9.986999 -9.984310 -9.930714 -1.019586 -1.005826 -0.996592 -0.979010 -0.968407 -0.964583 -0.917939 -0.871328 -0.759845 -0.737234 -0.688617 -0.649273 -0.628998 -0.618057 -0.578904 -0.553957 -0.531439 -0.521218 -0.501579 -0.488764 -0.479003 -0.462735 -0.450846 -0.437301 -0.435856 -0.430180 -0.410849 -0.406834 -0.396781 -0.387741 -0.385211 -0.371406 -0.368642 -0.368173 -0.358207 -0.341161 -0.321567 -0.312919 -0.283462 -0.265005 -0.263009 -0.260721 -0.250406 -0.230344 -0.227392 -0.224564 -0.124303 -0.103355 -0.088901 -0.059992 -0.007039 0.029928 0.046538 0.049261 0.068071 0.072452 0.078996 0.082076 0.087749 0.105598 0.110389 0.116241 0.123082 0.132927 0.138563 0.155760 0.156845 0.169632 0.171951 0.174772 0.182717 0.195889 0.223265 0.227975 0.230881 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85935 0.94287 0.92582 1.09427 1.15789 1.16061 0.30361 0.33811 0.35172 1.13237 0.85949 0.94790 0.90711 1.29777 1.17476 0.96170 0.51979 0.43257 0.19565 1.13251 0.85918 0.97045 0.86581 1.18551 1.09922 1.09735 0.39781 0.38430 0.29166 1.13260 0.85907 0.98651 0.86071 1.16296 1.10903 1.07731 0.26393 0.35934 0.33626 1.13258 0.85910 0.98314 0.86471 0.98725 1.33818 1.02754 0.28508 0.42938 0.26619 1.13254 0.85914 0.97732 0.85595 1.02898 1.03732 1.30337 0.25686 0.33910 0.44318 1.15916 0.83106 0.82359 0.70550 1.02836 1.09572 0.97665 0.18338 0.32115 0.05764 1.15921 0.83104 0.83332 0.72813 1.01428 1.09135 1.00860 0.17729 0.33602 0.21381 1.17441 0.81402 0.74980 0.57257 0.72353 0.83003 0.99807 0.02469 0.05747 0.14411 1.17444 0.81395 0.75124 0.55983 0.90319 0.83199 0.82657 0.02694 0.03047 0.12218 1.17445 0.81438 0.79485 0.12059 0.84035 0.80887 0.85483 0.12145 0.13551 0.10209 1.17444 0.81414 0.77790 0.40992 0.90350 0.79556 0.87243 0.04236 0.11169 0.07142 1.17442 0.81420 0.74444 0.63869 0.86152 0.89775 0.82134 0.09124 0.18597 0.15045 1.17467 0.81389 0.80202 0.49509 0.92502 0.77848 0.76119 0.08779 0.14544 0.11620 1.17427 0.81421 0.74727 0.54514 0.88047 0.85820 0.91797 0.06411 0.18825 0.11956 1.17468 0.81397 0.80296 0.46987 0.73520 0.94138 0.78764 0.11929 0.12305 0.08447 1.17457 0.81411 0.79680 0.23211 0.83909 0.77313 0.87209 0.08098 0.13230 0.12932 0.49888 0.21659 0.50497 0.24268 0.51093 0.22230 0.51325 0.24241 0.51210 0.26292 0.50527 0.28663 0.48091 0.15631 0.50625 0.23512 0.50516 0.28319 0.48725 0.16089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O N N C C C C C C C C C H H H H H H H H H H -0.266643 -0.429110 -0.283815 -0.147711 -0.173150 -0.233771 -0.182201 -0.393048 -0.088707 -0.040801 0.232610 0.026628 -0.380037 -0.099771 -0.309448 -0.052510 0.155494 0.284536 0.252345 0.266774 0.244344 0.224979 0.208098 0.362779 0.258626 0.211647 0.351863 0.00000 -1.96187728e+00 -9.29739258e-01 -6.44368362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9866 -2.3632 -1.6378 5.7561 -112.4250 -108.3759 -94.5740 2.4575 2.5258 0.8999 -7.3001 -3.2509 10.5510 2.4575 2.5258 0.8999 -86.3469 -43.4461 14.7796 -33.6784 -72.8988 0.0594 -12.2969 11.1936 -7.0175 2.7806 -3820.2115 -1216.8580 -834.2138 -136.0455 -251.3926 -27.5893 163.1254 -112.7931 139.5482 -837.4140 -574.6600 -385.5810 112.3029 -87.3325 43.2471 0 -908.6856618 4.288E-9 7.417E-5 -5.427424,-2.4169715,7.8443956,1.8270999,1.877894,0.6690793 C01 [X(C9H10N2O6)] -1.9618773 -0.9297393 -0.6443684 @ -0.000207108 0.000061349 0.000117059 -0.000035661 -0.000018418 0.000046145 0.000009331 -0.000081296 0.000037573 0.000024533 -0.000047119 0.000052814 0.000040849 0.000022479 0.000047180 0.000024811 0.000022201 -0.000032663 -0.000201513 -0.000054423 0.000209695 -0.000030964 -0.000041767 0.000053594 0.000376633 -0.000019474 -0.000090552 0.000077682 0.000047790 -0.000048566 0.000042173 0.000121347 -0.000089032 0.000025423 -0.000085342 -0.000107475 -0.000010343 0.000013421 -0.000041189 -0.000053563 0.000042001 -0.000087136 0.000024071 0.000040990 -0.000024050 -0.000139177 -0.000032751 -0.000100051 -0.000032834 -0.000034359 0.000056876 -0.000036579 0.000008914 -0.000040913 0.000029087 0.000005129 0.000003340 -0.000012856 0.000027424 0.000015408 -0.000000785 0.000006263 0.000000859 -0.000002434 0.000003689 -0.000002668 0.000036362 -0.000007429 0.000024389 0.000008822 0.000009578 -0.000012462 -0.000017472 -0.000002546 0.000013813 0.000028855 0.000002903 -0.000005518 0.000032655 -0.000010556 0.000003531 232.10609999999986 AuxInfo=1/0/N:15,12,16,13,14,10,17,9,11,8,7,5,2,4,6,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.1,14.1,15.1,16.1/rA:27OOO1O1O1O1NNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s7;s1;s3s7s8;s7;s2s10;s4s9;s12;s5s10;s6s8s15;s9;s10;s12;s13;s13;s14;s8;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000247466 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H10N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.10609999999986 0 1 AuxInfo=1/0/N:15,12,16,13,14,10,17,9,11,8,7,5,2,4,6,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.1,14.1,15.1,16.1/rA:27OOO1O1O1O1NNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s7;s1;s3s7s8;s7;s2s10;s4s9;s12;s5s10;s6s8s15;s9;s10;s12;s13;s13;s14;s8;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29467.inp" -scrdir="/scratch/" chk=000247466-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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| 0.000404 0.000086 0.051378 0.015768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.885687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.1760987067 190 448 190 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 0 232.10609999999986 AuxInfo=1/0/N:15,12,16,13,14,10,17,9,11,8,7,5,2,4,6,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.1,14.1,15.1,16.1/rA:27OOO1O1O1O1NNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s7;s1;s3s7s8;s7;s2s10;s4s9;s12;s5s10;s6s8s15;s9;s10;s12;s13;s13;s14;s8;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.741614 0.000000 3.652428 5.230275 0.000000 3.499282 7.155483 4.541749 0.000000 2.812518 4.199360 4.490469 5.314985 0.000000 6.381051 8.527747 4.675943 6.113615 5.329095 0.000000 2.466375 5.478535 2.359106 2.880687 3.203093 4.122352 0.000000 4.611280 6.677511 2.341984 4.795063 4.318852 2.335603 2.364511 0.000000 1.461146 4.822501 2.769584 2.469921 3.529010 5.586795 1.466169 3.698787 0.000000 1.471347 2.483281 3.497111 4.837512 2.468490 6.482966 3.061326 4.639752 2.476941 0.000000 3.436356 5.642105 1.267364 3.969737 3.851273 3.649037 1.425451 1.390100 2.460524 3.533602 0.000000 3.175499 6.328563 3.627167 3.045134 3.104614 3.646460 1.401072 2.730420 2.506544 3.885384 2.465979 0.000000 2.438982 1.465666 4.740037 5.841620 3.609681 8.028456 4.531656 6.152300 3.653350 1.554763 4.994724 5.348731 0.000000 2.372397 5.970780 4.051260 1.246597 4.600353 6.366941 2.518340 4.747012 1.539673 3.743237 3.665343 3.036360 4.631492 0.000000 4.450173 7.260749 4.145419 4.126875 3.711921 2.439448 2.426345 2.420677 3.770701 4.927393 2.878988 1.368777 6.446202 4.328408 0.000000 2.480425 2.975086 4.142198 5.585951 1.250769 6.001459 3.423596 4.585891 3.411005 1.534710 3.860810 3.802090 2.537134 4.664056 4.557708 0.000000 5.144342 7.498610 3.695136 4.976525 4.360780 1.260588 2.865302 1.439806 4.330877 5.336737 2.542783 2.459759 6.890807 5.138892 1.460522 4.989623 0.000000 2.119542 4.724312 2.200395 3.038617 4.259588 5.935357 2.058156 3.788615 1.113521 2.701747 2.416669 3.361703 3.708790 2.169024 4.475333 3.881347 4.728096 0.000000 2.135493 2.708248 2.617290 4.998732 3.089600 6.170170 2.940953 4.117931 2.529877 1.113819 2.964129 4.033994 2.185010 3.977709 4.952330 2.162259 5.066834 2.343093 0.000000 3.034637 6.423671 4.467823 2.798233 3.136226 4.579841 2.114695 3.818333 2.659889 3.997368 3.416828 1.090814 5.300737 2.780222 2.156511 3.925346 3.465808 3.703359 4.409141 0.000000 2.745807 2.055426 5.629251 6.103762 3.621940 8.499062 5.032999 6.801688 4.153269 2.197754 5.706165 5.617960 1.101370 4.914384 6.734873 2.749691 7.361526 4.438904 3.102736 5.373309 0.000000 2.612049 2.150710 4.807114 5.635198 4.484593 8.519043 4.750847 6.495014 3.619088 2.179896 5.213899 5.707577 1.107328 4.393094 6.898727 3.486314 7.336279 3.471449 2.548476 5.642616 1.795389 0.000000 2.480967 5.810383 4.807082 2.076584 5.016499 7.429956 3.469994 5.757682 2.219414 3.871127 4.590619 3.995030 4.392138 1.115216 5.331321 4.937861 6.189101 2.685753 4.256339 3.573608 4.551707 3.989102 0.000000 5.411541 7.072891 2.541446 5.662934 5.078963 2.521089 3.287634 1.025428 4.507737 5.265803 2.056291 3.755758 6.714810 5.606178 3.347253 5.220327 2.104142 4.401118 4.583826 4.843314 7.452311 7.041780 6.595341 0.000000 5.203369 8.040785 5.234167 4.689445 4.182622 2.736388 3.416539 3.415879 4.651768 5.736240 3.968243 2.146240 7.207697 5.014994 1.089669 5.204539 2.194841 5.453891 5.887802 2.513107 7.367870 7.712395 5.966779 4.261944 0.000000 3.455028 2.581515 4.741708 6.674151 2.073917 6.616189 4.419453 5.260780 4.416821 2.226773 4.627814 4.833785 2.723924 5.717379 5.452337 1.116849 5.719703 4.732332 2.642181 5.009825 2.930552 3.782200 5.930171 5.745929 6.074212 0.000000 4.082754 0.990225 4.907279 7.309613 4.758917 8.566266 5.574686 6.584601 4.930409 2.817513 5.525628 6.583934 2.029540 6.142070 7.484398 3.510684 7.560742 4.610397 2.646919 6.805555 2.877480 2.349075 6.032256 6.863243 8.349502 3.145587 0.000000 C9H10N2O6 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 0 232.10609999999986 AuxInfo=1/0/N:15,12,16,13,14,10,17,9,11,8,7,5,2,4,6,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.1,14.1,15.1,16.1/rA:27OOO1O1O1O1NNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s7;s1;s3s7s8;s7;s2s10;s4s9;s12;s5s10;s6s8s15;s9;s10;s12;s13;s13;s14;s8;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6559024 0.3242323 0.2755551 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= 6808 LenP2D= 22794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.08D-03 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 -908.274374631284 -908.225705377048 0.048669254236 -906.361076306214 1.864629070833 -908.206486514413 -1.845410208199 -908.662183474537 -0.455696960124 -908.666486204699 -0.004302730162 -908.684658527621 -0.018172322923 -908.685599122282 -0.000940594661 -908.685662233303 -0.000063111021 -908.685668375643 -0.000006142340 -908.685600051320 0.000068324322 -908.685532842953 0.000067208367 -908.685602583625 -0.000069740672 -908.685606885884 -0.000004302259 -908.685606920316 -0.000000034432 -908.685606947984 -0.000000027668 -908.685606951307 -0.000000003323 -908.685606951531 -0.000000000224 -908.685606951607 -0.000000000075 -908.685606951632 -0.000000000025 -908.685606952 20 9.047881422606e+02 -4.620956871956e+03 1.561307024037e+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= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 3.15D+02 1.11D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 1.92D+02 2.68D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 6.49D-01 6.90D-02. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 6.01D-04 2.46D-03. 71 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 1.27D-07 2.52D-05. 12 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 1.82D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 2.42D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.19D-15 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.939 -18.605 116.608 -16.848 -6.616 107.701 307.321 -56.107 206.589 -55.441 -19.829 215.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1607.600S 2018-01-26T03:54:14.000+01:00 -18.81846 -18.81376 -18.79767 -18.79448 -18.77685 -18.75724 -14.09374 -14.06988 -10.07186 -10.03598 -10.03059 -10.03011 -10.01082 -9.99513 -9.98699 -9.98430 -9.93071 -1.01959 -1.00582 -0.99659 -0.97901 -0.96841 -0.96458 -0.91794 -0.87133 -0.75984 -0.73723 -0.68861 -0.64928 -0.62899 -0.61806 -0.57890 -0.55395 -0.53144 -0.52121 -0.50158 -0.48876 -0.47900 -0.46273 -0.45084 -0.43730 -0.43585 -0.43018 -0.41085 -0.40683 -0.39678 -0.38774 -0.38521 -0.37141 -0.36865 -0.36818 -0.35821 -0.34116 -0.32156 -0.31292 -0.28346 -0.26500 -0.26301 -0.26072 -0.25040 -0.23035 -0.22739 -0.22456 -0.12429 -0.10336 -0.08891 -0.06000 -0.00703 0.02992 0.04654 0.04927 0.06807 0.07248 0.07900 0.08208 0.08776 0.10560 0.11039 0.11624 0.12310 0.13293 0.13856 0.15577 0.15686 0.16965 0.17197 0.17480 0.18272 0.19590 0.22335 0.22805 0.23096 0.24866 0.25948 0.26615 0.27926 0.28458 0.28711 0.29651 0.30554 0.31012 0.31380 0.32630 0.33071 0.33803 0.34723 0.35654 0.36277 0.37296 0.39133 0.40870 0.41341 0.42549 0.42951 0.44549 0.44901 0.46855 0.48720 0.49025 0.50135 0.51109 0.54690 0.55461 0.57722 0.58877 0.60317 0.62161 0.65010 0.66602 0.67477 0.69630 0.69946 0.72028 0.73401 0.75007 0.76275 0.77062 0.77924 0.79688 0.79855 0.80899 0.81481 0.83746 0.84979 0.86626 0.88929 0.90095 0.90957 0.93261 0.95805 0.97314 0.98671 0.99208 1.01424 1.02396 1.05293 1.08222 1.09016 1.12141 1.13728 1.16179 1.19087 1.21953 1.27611 1.34891 1.36238 1.43973 1.59339 1.63376 1.65015 1.69113 1.71239 1.71648 22.28487 22.36582 22.38070 22.42552 22.48321 22.49917 22.51279 22.58095 22.66404 31.43416 31.46239 41.43221 41.46973 41.48728 41.50268 41.53101 41.54509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O N N C C C C C C C C C H H H H H H H H H H -0.266703 -0.429121 -0.283841 -0.147717 -0.173190 -0.233770 -0.182382 -0.393229 -0.088761 -0.040501 0.232778 0.026755 -0.380011 -0.099739 -0.309489 -0.052604 0.155592 0.284586 0.252244 0.266790 0.244338 0.224981 0.208089 0.362791 0.258585 0.211667 0.351861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O N N C C C C C C C C C -0.266703 -0.077260 -0.283841 -0.147717 -0.173190 -0.233770 -0.182382 -0.030438 0.195825 0.211743 0.232778 0.293545 0.089308 0.108350 -0.050905 0.159063 0.155592 0.00000 -2.04880064e+00 6.07906010e-01 7.48148006e-01 1.60938924e+02 -1.86053776e+01 1.16608026e+02 -1.68478646e+01 -6.61619801e+00 1.07700733e+02 -9.7282 -6.6752 -0.0009 -0.0009 -0.0007 1.8667 24.2760 37.1585 41.6648 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 24.1765 37.1090 41.6497 62.5952 79.7833 102.3686 114.9672 143.7411 146.4125 173.2083 176.5451 202.0794 245.1948 284.5101 308.7869 326.3706 351.1940 377.7709 419.6116 428.5407 477.9359 513.6034 539.6235 595.3073 651.0038 672.7048 684.9417 709.2785 736.0761 749.4931 770.5534 788.5272 806.2219 890.9294 931.2430 936.6333 944.5614 961.2130 976.6602 1008.9797 1025.0496 1050.3000 1059.8793 1070.2946 1152.9292 1180.8006 1212.2088 1245.8376 1265.0124 1292.2460 1318.4317 1328.5122 1337.9806 1352.7128 1362.0911 1364.3716 1371.7916 1383.8744 1417.6782 1474.5269 1602.8177 1631.6102 1645.9775 1654.8581 1674.2299 2926.0693 2942.2532 2942.6998 2945.8478 3003.2123 3103.1736 3197.9258 3223.1417 3522.2056 3569.7917 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