Gaussian 09 GINC-KIMIK2022 CBGUSER 000191630 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.1316999999999 0 1 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,7,8,4,5,6,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOOOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:s1;;s1;s1;s1;;;s7s8;s2;s9s10;s10;s11;s3s13;s12s14;s12;s13;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18734.inp" -scrdir="/scratch/" chk=000191630.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 000191630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 3 4 7 8 9 10 10 11 12 12 13 13 14 15 2 4 5 6 10 14 19 20 9 9 11 11 12 13 15 16 14 17 15 18 1.7411 1.6359 1.4221 1.418 1.3538 1.3707 0.9925 0.9926 1.2102 1.2348 1.4635 1.4061 1.4209 1.4125 1.3781 1.0942 1.389 1.0927 1.4229 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 14 1 7 7 8 2 2 11 9 9 10 10 10 15 11 11 14 3 3 13 12 12 14 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 6 5 6 6 10 19 20 8 11 11 11 12 12 10 13 13 15 16 16 14 17 17 13 15 15 14 18 18 101.1876 107.5305 102.5797 113.1166 106.0659 123.6166 122.2786 112.2302 118.7283 124.2886 119.9868 115.7175 123.1208 116.4076 120.2502 120.778 119.0042 120.2154 119.9072 118.3166 121.7747 118.3405 119.3962 122.2631 123.6655 114.2056 122.1288 119.1473 122.057 118.7953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 1 1 19 19 7 7 8 8 2 2 12 12 2 2 11 11 9 9 10 10 10 10 16 16 11 11 17 17 3 3 13 13 1 1 1 1 1 1 2 2 3 3 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 4 4 4 10 10 14 14 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 10 10 10 20 20 20 11 12 13 15 10 13 10 13 9 13 9 13 15 16 15 16 14 17 14 17 14 18 14 18 3 15 3 15 12 18 12 18 -128.7765 -9.9488 121.7618 80.9562 -33.77 -172.3056 67.851 -117.5533 -0.6323 179.5119 175.0537 -4.3879 -4.0207 176.5378 -3.8399 175.5949 -178.2359 1.1989 -175.4465 4.1157 -0.6858 178.8764 178.6455 -1.2324 -0.7992 179.3228 -0.202 -179.963 -179.7486 0.4903 -179.9433 -0.0987 -0.0691 179.7755 -179.5386 0.2303 0.6032 -179.6279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 5460 NPrTT= 28295 LenC2= 4939 LenP2D= 16710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.25D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.01185 0.01624 0.01704 0.01941 0.01967 0.02032 0.02048 0.02078 0.02099 0.02114 0.02196 0.02691 0.06142 0.07459 0.08634 0.14120 0.15295 0.15865 0.15935 0.16004 0.16057 0.16446 0.17498 0.19915 0.22384 0.22937 0.23833 0.24830 0.24944 0.25003 0.25211 0.28700 0.31234 0.32773 0.34345 0.34432 0.34641 0.37726 0.40135 0.41602 0.42490 0.43409 0.44818 0.46757 0.49233 0.49478 0.49824 0.53097 0.56016 0.83142 0.95236 1.10237 1.11520 RFO step: Lambda=-2.51913540D-07. 1 2 0.00121511 0.00000081 0.00000071 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.02244 3.39671 3.05621 3.02879 2.55800 2.62216 1.87161 1.91655 2.43480 2.44290 2.79468 2.72673 2.71179 2.65798 2.63800 2.06800 2.67322 2.07014 2.68795 2.06580 1.67765 1.83256 1.97980 1.95946 1.85345 2.11348 1.98114 1.96501 1.82501 2.13904 2.05285 2.09113 2.16337 2.07977 2.03696 2.13593 2.02264 2.12378 2.13257 2.04012 2.11042 2.08296 2.07198 2.12825 2.14549 2.03187 2.10583 2.08347 2.12532 2.07439 -2.07839 -0.07050 2.27406 0.72687 -1.17512 2.76181 1.62312 -1.60570 -0.01465 3.12934 2.71705 -0.38142 -0.44376 2.74095 -0.08052 3.01548 -3.13685 -0.04085 -3.04401 0.08469 0.01660 -3.13788 -3.13926 0.00384 0.04513 -3.09496 0.00278 -3.13898 -3.12541 0.01601 3.11985 -0.02424 -0.02330 3.11580 3.13988 -0.00155 0.00062 -3.14080 -0.00019 -0.00009 0.00013 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00018 0.00005 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00006 -0.00003 -0.00003 -0.00008 0.00007 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00094 -0.00045 0.00045 0.00030 0.00013 -0.00006 0.00003 0.00006 -0.00024 0.00000 -0.00026 -0.00022 -0.00008 0.00008 -0.00004 -0.00001 -0.00010 -0.00002 0.00000 0.00000 -0.00010 0.00004 -0.00034 0.00010 0.00020 0.00006 0.00020 0.00003 -0.00026 0.00008 0.00014 -0.00023 -0.00020 0.00006 0.00015 -0.00008 0.00012 -0.00003 -0.00012 0.00019 -0.00007 -0.00007 0.00012 -0.00005 -0.00001 -0.00004 0.00005 0.00002 -0.00006 0.00004 -0.00024 -0.00016 -0.00032 -0.00060 -0.00063 -0.00096 0.00074 0.00086 0.00048 0.00048 -0.00048 -0.00078 -0.00078 -0.00108 -0.00020 0.00012 -0.00031 0.00001 -0.00002 0.00001 0.00007 0.00011 0.00015 -0.00012 -0.00015 -0.00041 -0.00001 0.00005 -0.00005 0.00001 0.00021 0.00021 0.00048 0.00048 -0.00013 -0.00019 -0.00013 -0.00018 -0.00120 -0.00041 0.00002 -0.00007 0.00017 0.00005 -0.00001 0.00003 -0.00015 0.00006 0.00000 -0.00005 -0.00005 -0.00003 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00004 0.00022 -0.00028 -0.00002 0.00007 0.00002 0.00028 0.00005 0.00044 0.00008 -0.00010 0.00002 -0.00010 0.00006 0.00002 0.00007 -0.00010 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00003 0.00002 0.00003 -0.00005 0.00058 0.00060 0.00059 -0.00017 -0.00039 -0.00047 0.00034 0.00006 0.00019 0.00007 -0.00074 -0.00034 -0.00061 -0.00021 -0.00014 -0.00057 0.00013 -0.00029 0.00023 0.00015 -0.00004 -0.00012 -0.00002 0.00006 0.00037 0.00046 0.00028 -0.00003 0.00037 0.00005 -0.00025 -0.00012 -0.00034 -0.00020 -0.00008 0.00023 -0.00021 0.00010 -0.00214 -0.00086 0.00047 0.00023 0.00029 -0.00002 0.00002 0.00010 -0.00038 0.00006 -0.00026 -0.00027 -0.00013 0.00005 0.00000 -0.00001 -0.00011 0.00001 0.00002 -0.00001 -0.00014 0.00027 -0.00062 0.00008 0.00028 0.00007 0.00048 0.00008 0.00019 0.00017 0.00004 -0.00021 -0.00030 0.00012 0.00017 -0.00002 0.00002 -0.00001 -0.00015 0.00018 -0.00003 -0.00008 0.00011 -0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00003 0.00000 0.00033 0.00043 0.00027 -0.00077 -0.00102 -0.00142 0.00108 0.00092 0.00067 0.00055 -0.00121 -0.00111 -0.00139 -0.00129 -0.00034 -0.00045 -0.00018 -0.00028 0.00021 0.00016 0.00003 -0.00002 0.00012 -0.00006 0.00022 0.00004 0.00027 0.00001 0.00032 0.00006 -0.00004 0.00009 0.00015 0.00028 -0.00021 0.00004 -0.00033 -0.00008 4.02030 3.39585 3.05668 3.02901 2.55829 2.62214 1.87163 1.91664 2.43441 2.44297 2.79443 2.72646 2.71165 2.65803 2.63800 2.06799 2.67311 2.07015 2.68797 2.06580 1.67751 1.83283 1.97917 1.95954 1.85373 2.11355 1.98162 1.96509 1.82519 2.13920 2.05289 2.09092 2.16307 2.07989 2.03713 2.13591 2.02266 2.12378 2.13242 2.04031 2.11039 2.08288 2.07209 2.12821 2.14552 2.03181 2.10585 2.08351 2.12529 2.07439 -2.07806 -0.07007 2.27433 0.72610 -1.17614 2.76039 1.62420 -1.60478 -0.01398 3.12989 2.71583 -0.38253 -0.44515 2.73966 -0.08086 3.01503 -3.13703 -0.04114 -3.04380 0.08485 0.01663 -3.13790 -3.13914 0.00378 0.04536 -3.09491 0.00305 -3.13897 -3.12509 0.01607 3.11981 -0.02415 -0.02315 3.11608 3.13967 -0.00151 0.00029 -3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000038 0.005886 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.199307e-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 1 1 1 1 2 3 3 4 7 8 9 10 10 11 12 12 13 13 14 15 2 4 5 6 10 14 19 20 9 9 11 11 12 13 15 16 14 17 15 18 2.1286 1.7975 1.6173 1.6028 1.3536 1.3876 0.9904 1.0142 1.2884 1.2927 1.4789 1.4429 1.435 1.4065 1.396 1.0943 1.4146 1.0955 1.4224 1.0932 -DE/DX = -0.0002|-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 = -0.0002|-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 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 2 2 2 4 4 5 1 14 1 7 7 8 2 2 11 9 9 10 10 10 15 11 11 14 3 3 13 12 12 14 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 6 5 6 6 10 19 20 8 11 11 11 12 12 10 13 13 15 16 16 14 17 17 13 15 15 14 18 18 96.1222 104.9982 113.434 112.269 106.1949 121.0933 113.5112 112.5869 104.5651 122.5577 117.6198 119.8128 123.9519 119.162 116.7093 122.3799 115.8887 121.6839 122.1872 116.8905 120.9181 119.3446 118.7158 121.9395 122.9276 116.4173 120.655 119.3741 121.772 118.854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 1 1 19 19 7 7 8 8 2 2 12 12 2 2 11 11 9 9 10 10 10 10 16 16 11 11 17 17 3 3 13 1 1 1 1 1 1 2 2 3 3 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 4 4 4 10 10 14 14 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 10 10 10 20 20 20 11 12 13 15 10 13 10 13 9 13 9 13 15 16 15 16 14 17 14 17 14 18 14 18 3 15 3 15 12 18 12 -119.0832 -4.0396 130.294 41.6467 -67.3294 158.2399 92.998 -91.9997 -0.8392 179.298 155.6754 -21.8537 -25.4258 157.0451 -4.6136 172.7741 -179.7283 -2.3407 -174.4091 4.8525 0.9509 -179.7875 -179.8662 0.2198 2.586 -177.328 0.1594 -179.8506 -179.0729 0.9171 178.754 -1.3889 -1.3349 178.5222 179.9016 -0.0887 0.0355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1316999999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,7,8,4,5,6,2,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:20SOOOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:s1;;s1;s1;s1;;;s7s8;s2;s9s10;s10;s11;s3s13;s12s14;s12;s13;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.741075 0.000000 6.677907 5.494299 0.000000 1.635940 2.610154 7.734351 0.000000 1.422058 2.558349 6.261957 2.554458 0.000000 1.418012 2.473363 7.460483 2.443567 2.503158 0.000000 4.471899 4.103086 5.085648 4.555333 3.912125 5.865194 0.000000 2.527484 2.502927 5.956146 2.403617 2.436774 3.919842 2.161733 0.000000 3.345503 2.898526 4.909757 3.584112 2.964212 4.712203 1.210231 1.234781 0.000000 2.716956 1.353846 4.146531 3.731393 2.908173 3.547161 3.585263 2.721765 2.495039 0.000000 3.400158 2.427036 3.692194 4.144602 3.128410 4.543360 2.318842 2.287993 1.463517 1.406138 0.000000 3.744345 2.358585 3.616029 4.935289 3.968939 4.171520 4.767402 4.141697 3.796647 1.420885 2.451366 0.000000 4.724156 3.700869 2.432858 5.551231 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74097 1.22750 0.97525 1.00660 1.19515 0.23941 1.79899 1.79983 1.79870 0.20843 0.20778 0.20852 0.73411 0.74769 0.72875 0.38504 0.28944 0.36500 1.13235 0.85928 0.94107 0.93824 0.98304 1.33284 1.12608 0.19426 0.47800 0.43810 1.13227 0.85945 0.94839 0.89290 1.03006 1.15424 1.28494 0.25756 0.35942 0.49222 1.13232 0.85944 0.94148 0.93862 1.20526 1.03068 1.22850 0.46746 0.26977 0.49492 1.13253 0.85896 0.96530 1.00588 1.17037 1.20608 1.04043 0.40859 0.41286 0.29171 1.13257 0.85890 0.97330 0.99760 1.13631 1.03242 1.23933 0.36599 0.31195 0.42550 1.13259 0.85891 0.98366 0.90722 1.24262 1.06495 1.04422 0.34744 0.23973 0.33747 1.13250 0.85900 0.96828 0.89938 0.93052 1.37724 1.07684 0.18705 0.46210 0.37867 1.15947 0.83054 0.89827 0.56561 0.97607 1.01882 0.99435 0.09441 0.13292 0.27580 1.17433 0.81398 0.77173 0.28393 0.78194 0.95166 0.83977 -0.01557 -0.00504 0.16207 1.17429 0.81394 0.76457 0.33281 0.91345 0.81022 0.88237 -0.14690 -0.05212 0.19066 1.17437 0.81405 0.75687 0.54720 0.92977 0.92167 0.77558 0.03427 0.11275 0.21880 1.17424 0.81410 0.74198 0.57411 0.90422 0.93924 0.82111 0.18179 0.13449 0.24615 1.17441 0.81402 0.77885 0.28875 0.77865 0.96215 0.81228 -0.00805 -0.11930 0.17071 1.17436 0.81407 0.75741 0.54443 0.92628 0.93038 0.76895 0.06833 0.13114 0.20934 0.50731 0.21377 0.50477 0.21374 0.50805 0.21687 0.47921 0.15226 0.44959 0.11486 -5.5045 -0.2589 0.2186 5.5149 -92.8532 -93.1237 -96.3486 -4.9196 2.3251 0.2081 1.2553 0.9848 -2.2401 -4.9196 2.3251 0.2081 -172.8562 -0.3562 -5.0793 -25.5570 -69.7329 -21.8446 -34.9459 -15.5854 6.8585 -8.3688 -2839.4650 -1060.1792 -244.6613 131.7068 7.0231 39.3362 -2.8579 -18.9687 -18.6775 -678.3322 -526.1253 -214.1250 6.8074 -7.8977 46.5766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1316999999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,2,7,8;4,5,6,1/E:(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1;2.1,3.1,4.3/rA:20S3O1OOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;;;s7s8;s2;s9s10;s10;s11;s3s13;s12s14;s12;s13;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.128582 0.000000 6.832369 5.591937 0.000000 1.797463 2.928791 7.821100 0.000000 1.617279 2.988013 6.148005 2.837201 0.000000 1.602765 3.132613 8.004423 2.721532 2.803883 0.000000 5.312973 4.207218 5.034731 5.004780 5.224141 6.832585 0.000000 3.338081 2.819874 6.033009 2.746752 3.581211 4.826613 2.263604 0.000000 4.036729 2.995086 4.907464 3.886198 4.029508 5.554143 1.288440 1.292727 0.000000 2.943140 1.353636 4.244084 3.882357 3.105307 4.122358 3.666049 2.941296 2.560209 0.000000 3.812977 2.469021 3.726136 4.312943 3.653559 5.233832 2.369371 2.399834 1.478883 1.442923 0.000000 3.738003 2.405136 3.670209 5.049892 3.681334 4.592186 4.794725 4.350185 3.833916 1.435016 2.450027 0.000000 5.038131 3.740312 2.461804 5.658359 4.579840 6.427704 2.731457 3.599619 2.445794 2.488441 1.406542 2.828401 0.000000 5.506464 4.207601 1.387587 6.480794 4.963944 6.699710 4.134876 4.803503 3.756279 2.858199 2.435082 2.433086 1.414606 0.000000 4.963358 3.691657 2.388485 6.226964 4.578320 5.896243 4.995712 5.111281 4.306316 2.478347 2.829292 1.395970 2.464993 1.422404 0.000000 3.703141 2.599348 4.557801 5.199550 3.863304 4.171353 5.756177 5.032632 4.713510 2.162727 3.432027 1.094340 3.922371 3.434982 2.171677 0.000000 5.832767 4.619542 2.758539 6.218816 5.307405 7.304356 2.368813 3.846225 2.604969 3.468080 2.158482 3.923489 1.095471 2.200178 3.468534 5.017177 0.000000 5.745411 4.581676 2.583090 7.144933 5.317888 6.495314 6.053482 6.190862 5.398309 3.475865 3.922057 2.179634 3.444311 2.172331 1.093175 2.533917 4.361233 0.000000 7.310556 6.088286 0.990412 8.125385 6.577705 8.594431 4.782100 6.089197 4.894901 4.747086 3.944864 4.417066 2.551623 1.990477 3.248465 5.382542 2.427597 3.562189 0.000000 2.275157 2.744856 7.266374 1.014192 3.029079 3.519460 4.032165 1.769989 2.979047 3.500863 3.635637 4.821544 4.973066 5.947398 5.888639 5.170063 5.425244 6.884470 7.479185 0.000000 0.8568795 0.3664623 0.2826905 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= 164 164 164 164 164 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5460 NPrTT= 28295 LenC2= 4863 LenP2D= 16214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1208.93187189254 -1209.09889456385 -0.167022671314 -1209.05882896434 0.040065599512 -1208.08791753630 0.970911428045 -1209.55535948300 -1.467441946703 -1209.55523867043 0.000120812569 -1209.61310559333 -0.057866922898 -1209.61868354467 -0.005577951346 -1209.62016910128 -0.001485556609 -1209.62044293188 -0.000273830595 -1209.62045978076 -0.000016848882 -1209.62046244921 -0.000002668453 -1209.62028647226 0.000175976955 -1209.62028640959 0.000000062665 -1209.62028667527 -0.000000265674 -1209.62028681221 -0.000000136942 -1209.62028683986 -0.000000027650 -1209.62028684756 -0.000000007700 -1209.62028684778 -0.000000000226 -1209.62028684785 -0.000000000065 -1209.62028684786 -0.000000000005 -1209.62028685 21 1.207597821224e+03 -5.297227497016e+03 1.656637278809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16561758e+00 -1.01844560e-01 8.59890101e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 -0.026164189 -0.055510259 0.107823438 -0.007793396 0.020247412 0.044762598 -0.022692737 -0.003674576 -0.006232254 0.049717039 -0.034797087 0.036326733 -0.077239239 -0.069737447 -0.187444515 0.124456443 0.166402620 0.001490477 -0.059341601 -0.083039206 -0.018548816 0.062858692 -0.020900555 0.022116990 -0.019006161 0.067427100 0.005368197 -0.013108822 0.006500864 0.000289045 -0.013793764 0.004732006 -0.006142047 0.012727958 -0.001270017 0.001928021 0.006918630 -0.010859592 0.000359198 0.002480048 0.012936018 0.002639983 -0.011278733 0.000002772 -0.002112812 0.000641295 -0.001421520 -0.000160567 -0.000229805 -0.002014830 -0.000306889 -0.000385789 -0.000733012 -0.000284738 0.000046217 0.003041841 0.000527829 -0.008812085 0.002667469 -0.002399869 0.187444515 0.047324066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.73374623917 -1209.73377592639 -0.000029687217 -1209.73376901674 0.000006909652 -1209.73377645285 -0.000007436116 -1209.73377638313 0.000000069717 -1209.73377665792 -0.000000274787 -1209.73377668415 -0.000000026224 -1209.73377668476 -0.000000000618 -1209.73377668498 -0.000000000213 -1209.73377668502 -0.000000000040 -1209.73377668505 -0.000000000032 -1209.73377669 11 1.205313344045e+03 -5.135010973752e+03 1.577555854273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.330339 -18.855663 -18.839979 -18.838156 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74120 1.22715 0.97964 1.00433 1.20818 0.49851 1.79644 1.79407 1.79654 0.20940 0.20983 0.20924 0.68673 0.65543 0.69098 0.40682 0.38647 0.36826 1.13269 0.85896 0.97748 0.92463 0.96566 1.35448 0.99437 0.24159 0.47683 0.39560 1.13230 0.85942 0.95140 0.89684 1.03786 1.15814 1.25927 0.27035 0.35634 0.47624 1.13264 0.85910 0.96912 0.96308 1.10443 0.93478 1.30243 0.43422 0.28530 0.54855 1.13292 0.85882 0.98988 1.00959 1.11646 1.23501 0.88926 0.43925 0.49428 0.31469 1.13293 0.85877 0.99448 1.01322 0.98772 1.04849 1.20206 0.36195 0.38830 0.46420 1.13278 0.85879 0.99425 0.93420 1.14979 1.10067 1.03045 0.32254 0.29758 0.35684 1.13265 0.85896 0.97777 0.93259 0.88939 1.36219 1.06455 0.16861 0.46500 0.38518 1.15965 0.83051 0.89302 0.65380 0.94262 0.99686 0.96957 0.06724 0.14437 0.30506 1.17440 0.81400 0.77177 0.32509 0.80497 0.92398 0.81375 0.01126 0.06429 0.15756 1.17440 0.81391 0.76870 0.36879 0.91804 0.79500 0.85109 -0.14840 -0.07691 0.16870 1.17443 0.81403 0.76217 0.54957 0.91242 0.93169 0.75426 0.03322 0.08905 0.20133 1.17429 0.81408 0.74684 0.58579 0.90048 0.93854 0.80565 0.17445 0.11349 0.24016 1.17448 0.81401 0.78066 0.31816 0.77378 0.96182 0.78752 0.00286 -0.11539 0.16708 1.17437 0.81409 0.75724 0.55041 0.90841 0.93631 0.77467 0.07483 0.12525 0.20623 0.50723 0.21714 0.50235 0.21331 0.50715 0.21621 0.47782 0.14451 0.45071 0.13332 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O O O N C C C C C C H H H H H 1.130815 -0.322303 -0.398175 -0.533638 -0.480153 -0.452123 -0.177896 -0.236888 0.037298 0.138903 0.366676 -0.222179 -0.493764 0.335019 -0.321837 0.275633 0.284336 0.276641 0.377669 0.415965 0.00000 -3.13292773e+00 3.75581531e-01 -1.53742083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9631 0.9546 -0.3908 8.0296 -97.3577 -96.3868 -97.6526 -2.4617 3.2435 3.9362 -0.2253 0.7456 -0.5203 -2.4617 3.2435 3.9362 -229.3304 3.5286 -14.1603 -38.7973 -55.5134 -29.5327 -40.2189 -21.4663 -6.8756 -8.2655 -3201.8867 -1237.5849 -317.0518 35.2654 23.1112 -80.4622 80.8310 -3.9149 51.6016 -795.9103 -572.6877 -258.4806 34.4302 -5.0189 -1.3504 0 -1209.7337767 9.544E-9 6.155E-5 -0.1675076,0.5543119,-0.3868043,-1.8302419,2.4114921,2.9264862 C01 [X(C6H5N1O7S1)] -3.1329277 0.3755815 -0.1537421 @ -0.000035007 -0.000100709 0.000254932 0.000151129 -0.000036211 -0.000118675 0.000011174 0.000000127 0.000000625 -0.000034269 0.000061908 -0.000080628 -0.000055705 0.000002880 -0.000119322 0.000007662 0.000017343 0.000007491 0.000086728 0.000158023 -0.000022900 0.000052904 0.000026267 -0.000020996 -0.000142884 -0.000128788 0.000028549 -0.000055819 0.000008633 -0.000011772 0.000038201 -0.000001714 0.000011270 0.000008827 -0.000001029 -0.000001331 0.000000560 0.000008669 -0.000004110 0.000003901 -0.000018799 0.000007822 0.000008307 0.000012668 0.000004826 0.000002710 -0.000004789 0.000006644 -0.000011455 -0.000001072 0.000003545 0.000001150 -0.000003335 0.000007585 -0.000017157 0.000003482 0.000004864 -0.000020957 -0.000003554 0.000041581 230.1316999999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,2,7,8;4,5,6,1/E:(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1;2.1,3.1,4.3/rA:20S3O1OOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;;;s7s8;s2;s9s10;s10;s11;s3s13;s12s14;s12;s13;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000191630 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H5NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1316999999999 0 1 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,2,7,8;4,5,6,1/E:(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1;2.1,3.1,4.3/rA:20S3O1OOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;;;s7s8;s2;s9s10;s10;s11;s3s13;s12s14;s12;s13;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19573.inp" -scrdir="/scratch/" chk=000191630-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 000191630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000299 0.000080 0.172798 0.038504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.4079503961 168 392 168 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1316999999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,2,7,8;4,5,6,1/E:(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1;2.1,3.1,4.3/rA:20S3O1OOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;;;s7s8;s2;s9s10;s10;s11;s3s13;s12s14;s12;s13;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.128582 0.000000 6.832370 5.591938 0.000000 1.797462 2.928791 7.821101 0.000000 1.617279 2.988013 6.148006 2.837202 0.000000 1.602765 3.132613 8.004423 2.721531 2.803883 0.000000 5.312974 4.207218 5.034732 5.004781 5.224141 6.832585 0.000000 3.338081 2.819875 6.033010 2.746752 3.581212 4.826613 2.263604 0.000000 4.036729 2.995086 4.907464 3.886198 4.029508 5.554143 1.288440 1.292727 0.000000 2.943141 1.353637 4.244085 3.882357 3.105308 4.122359 3.666049 2.941296 2.560209 0.000000 3.812977 2.469022 3.726136 4.312943 3.653559 5.233832 2.369370 2.399834 1.478883 1.442923 0.000000 3.738004 2.405136 3.670210 5.049892 3.681333 4.592185 4.794725 4.350185 3.833916 1.435016 2.450027 0.000000 5.038131 3.740313 2.461804 5.658360 4.579841 6.427705 2.731457 3.599620 2.445794 2.488441 1.406542 2.828401 0.000000 5.506464 4.207602 1.387588 6.480795 4.963945 6.699711 4.134876 4.803503 3.756279 2.858199 2.435083 2.433086 1.414607 0.000000 4.963358 3.691657 2.388485 6.226963 4.578319 5.896243 4.995712 5.111281 4.306316 2.478347 2.829292 1.395970 2.464993 1.422403 0.000000 3.703142 2.599348 4.557802 5.199550 3.863303 4.171354 5.756177 5.032631 4.713510 2.162728 3.432028 1.094340 3.922371 3.434982 2.171676 0.000000 5.832767 4.619542 2.758540 6.218816 5.307405 7.304356 2.368813 3.846225 2.604969 3.468079 2.158482 3.923489 1.095471 2.200178 3.468534 5.017177 0.000000 5.745412 4.581677 2.583089 7.144933 5.317888 6.495315 6.053481 6.190862 5.398309 3.475865 3.922057 2.179634 3.444311 2.172330 1.093175 2.533917 4.361232 0.000000 7.310556 6.088287 0.990412 8.125385 6.577705 8.594432 4.782101 6.089198 4.894901 4.747086 3.944864 4.417066 2.551622 1.990477 3.248465 5.382541 2.427598 3.562188 0.000000 2.275157 2.744857 7.266374 1.014192 3.029079 3.519460 4.032165 1.769989 2.979047 3.500863 3.635637 4.821544 4.973067 5.947399 5.888640 5.170063 5.425244 6.884470 7.479186 0.000000 C6H5NO7S 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 0 230.1316999999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,2,7,8;4,5,6,1/E:(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1;2.1,3.1,4.3/rA:20S3O1OOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;;;s7s8;s2;s9s10;s10;s11;s3s13;s12s14;s12;s13;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.8568795 0.3664623 0.2826905 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= 5460 NPrTT= 28295 LenC2= 4863 LenP2D= 16214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1208.95714086107 -1209.13198615704 -0.174845295971 -1203.92331859347 5.208667563569 -1209.16079681124 -5.237478217767 -1208.60086889521 0.559927916023 -1209.70565917063 -1.104790275416 -1209.49263794901 0.213021221616 -1209.69309166544 -0.200453716431 -1209.69243189631 0.000659769131 -1209.72823213780 -0.035800241491 -1209.73344228523 -0.005210147428 -1209.73377037355 -0.000328088315 -1209.73382975786 -0.000059384311 -1209.73385178848 -0.000022030621 -1209.73385319795 -0.000001409474 -1209.73380468429 0.000048513669 -1209.73380081223 0.000003872055 -1209.73380504045 -0.000004228222 -1209.73380532235 -0.000000281900 -1209.73380548055 -0.000000158200 -1209.73380557836 -0.000000097809 -1209.73380558740 -0.000000009038 -1209.73380558841 -0.000000001013 -1209.73380558875 -0.000000000335 -1209.73380558885 -0.000000000100 -1209.73380558883 0.000000000020 -1209.73380558883 0.000000000000 -1209.73380559 27 1.205313099971e+03 -5.135010575450e+03 1.577555719495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 939524096 MDV= 838648241 LenX= 838648241 LenY= 838619576 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189868. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 4.14D+03 5.99D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 1.28D+03 5.91D+00. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 8.14D+00 4.34D-01. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.39D-02 2.45D-02. 59 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 2.23D-05 4.35D-04. 21 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 2.55D-09 3.81D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 4.49D-13 9.69D-08. 1 vectors produced by pass 7 Test12= 1.03D-14 1.59D-09 XBig12= 3.82D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 324 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.786 -4.260 143.012 -3.750 4.989 71.318 1103.810 -67.446 370.230 15.445 8.475 203.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.700S 2017-10-20T00:35:33.000+02:00 -88.33035 -18.85566 -18.83998 -18.83816 -18.82600 -18.82523 -18.81951 -18.81798 -14.25248 -10.03877 -10.02417 -10.02019 -9.97859 -9.96900 -9.96823 -7.92070 -5.94089 -5.94003 -5.93652 -1.14951 -1.03700 -1.03138 -0.99280 -0.97730 -0.94522 -0.92989 -0.84563 -0.78234 -0.72663 -0.68614 -0.64502 -0.61986 -0.58759 -0.56177 -0.52235 -0.51685 -0.50270 -0.49556 -0.48385 -0.47223 -0.45516 -0.44254 -0.43944 -0.42198 -0.39991 -0.39089 -0.38129 -0.36683 -0.36418 -0.31767 -0.31013 -0.30316 -0.30192 -0.30038 -0.29771 -0.28740 -0.27685 -0.27491 -0.26591 -0.24846 -0.19827 -0.16807 -0.11121 -0.09075 -0.07217 -0.04754 -0.01666 0.00702 0.01057 0.04596 0.05901 0.08486 0.10493 0.11490 0.12081 0.13328 0.14689 0.18804 0.19876 0.20593 0.21977 0.22345 0.24882 0.27530 0.28012 0.28823 0.30488 0.31776 0.32763 0.33507 0.34385 0.34834 0.35886 0.36082 0.38824 0.40594 0.41474 0.43047 0.45069 0.45719 0.47390 0.48794 0.49409 0.51175 0.51674 0.52974 0.55610 0.57944 0.58302 0.59240 0.60503 0.61805 0.62552 0.63785 0.65018 0.65372 0.66057 0.68429 0.70215 0.70955 0.72689 0.74268 0.77541 0.78562 0.80752 0.81907 0.83094 0.86335 0.87859 0.90272 0.91678 0.93664 0.94051 0.98612 1.00270 1.03357 1.04042 1.12065 1.12870 1.23472 1.30969 1.35328 1.37673 1.39285 1.52086 1.58695 1.64902 1.69438 1.73905 4.98786 5.00516 5.05128 7.10683 22.18336 22.46649 22.51739 22.57344 22.61471 22.69965 31.29721 41.35878 41.36299 41.41633 41.43123 41.45506 41.50251 41.52729 191.30287 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 S O O O O O O O N C C C C C C H H H H H 1.130808 -0.322211 -0.398164 -0.533636 -0.480109 -0.452137 -0.177889 -0.236878 0.037329 0.138747 0.366560 -0.222097 -0.493719 0.334987 -0.321825 0.275622 0.284340 0.276628 0.377674 0.415971 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 S O O O O O O O N C C C C C C 1.130808 -0.322211 -0.020490 -0.117665 -0.480109 -0.452137 -0.177889 -0.236878 0.037329 0.138747 0.366560 0.053525 -0.209380 0.334987 -0.045198 0.00000 -3.13431097e+00 -3.89802910e-01 6.28688133e-02 2.70785935e+02 -4.25968248e+00 1.43012455e+02 -3.75020220e+00 4.98855036e+00 7.13178003e+01 -7.2162 -0.0028 -0.0026 -0.0018 3.6277 8.4919 14.9080 37.8512 51.3605 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 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