Gaussian 09 GINC-KIMIK2030 CBGUSER 000287370 EM64L-G09RevD.01 15-Apr-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 206.15489999999988 0 1 AuxInfo=1/0/N:11,9,10,12,13,7,8,14,6,4,5,2,3,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:23SO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s8;s8;s1;s9;s10;s6s12s13;s7;s7;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17500.inp" -scrdir="/scratch/" chk=000287370.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 000287370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 2 3 7 11 6 6 14 8 15 16 9 10 12 17 13 18 19 20 21 14 22 14 23 1.4454 1.4454 1.7865 1.752 1.2208 1.2208 1.4765 1.4923 1.11 1.11 1.4066 1.4066 1.393 1.0917 1.393 1.0917 1.0969 1.0969 1.1039 1.4044 1.0961 1.4044 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 4 4 5 1 1 1 8 8 15 7 7 9 8 8 12 8 8 13 1 1 1 19 19 20 9 9 14 10 10 14 6 6 12 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 3 7 11 7 11 11 5 14 14 8 15 16 15 16 16 9 10 10 12 17 17 13 18 18 19 20 21 20 21 21 14 22 22 14 23 23 12 13 13 120.4516 107.8603 108.3887 107.8619 108.3888 102.4161 124.6808 117.6591 117.6591 110.2222 111.0877 111.0886 110.2042 110.2059 103.8785 120.029 120.0298 119.9408 120.2243 120.1795 119.5777 120.2243 120.1798 119.5775 114.102 114.1021 111.6693 107.1861 104.4463 104.4464 119.2806 120.9415 119.7778 119.2806 120.9415 119.7778 119.482 119.4819 121.0352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 4 4 5 5 1 1 15 15 16 16 7 7 10 10 7 7 9 9 8 8 17 17 8 8 18 18 9 9 22 22 10 10 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 15 16 8 15 16 8 15 16 19 20 21 19 20 21 19 20 21 12 13 12 13 9 10 9 10 9 10 12 17 12 17 13 18 13 18 14 22 14 22 14 23 14 23 6 13 6 13 6 12 6 12 -65.7785 56.6687 171.7716 65.7718 -171.7811 -56.6782 179.997 -57.5559 57.547 -175.6843 -51.991 66.1624 51.9907 175.684 -66.1626 -61.8478 61.8455 179.999 0.3578 -179.996 -179.9978 -0.3516 90.1022 -90.1455 -32.8634 146.8889 -146.9299 32.8224 178.9125 -2.6564 -0.84 177.5911 -178.9126 2.655 0.8399 -177.5925 -0.1149 179.7667 -178.5554 1.3262 0.1151 -179.7665 178.5569 -1.3246 -179.2718 1.0877 0.8452 -178.7953 179.2717 -1.0878 -0.8453 178.7952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5082 LenP2D= 17006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.51D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.00680 0.00868 0.01006 0.01537 0.01656 0.02010 0.02054 0.02071 0.02098 0.02101 0.02125 0.02127 0.03661 0.05140 0.06591 0.06927 0.07192 0.07976 0.08230 0.09681 0.10438 0.11416 0.12054 0.15048 0.15994 0.15999 0.16000 0.16000 0.16017 0.16053 0.16825 0.21541 0.21999 0.23024 0.23215 0.24732 0.24974 0.25000 0.25000 0.25717 0.26363 0.32595 0.32621 0.33281 0.33965 0.34026 0.34115 0.34116 0.34520 0.34612 0.35388 0.36950 0.41141 0.41782 0.44720 0.45639 0.46040 0.48007 0.70556 0.95016 0.97834 0.98016 RFO step: Lambda=-5.47126927D-06. 1 2 3 0.00241654 0.00000342 0.00000000 0.00000236 0.00000175 0.00000175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.09040 3.09038 3.82237 3.63278 2.43871 2.43871 2.80653 2.80459 2.07841 2.07841 2.68869 2.68868 2.65686 2.06869 2.65687 2.06869 2.07662 2.07662 2.07682 2.66934 2.06505 2.66934 2.06505 2.12856 1.86904 1.87801 1.86911 1.87802 1.81785 2.16676 2.05821 2.05821 1.88459 1.77742 1.77750 2.00971 2.00972 1.97001 2.09876 2.09878 2.08476 2.10468 2.08863 2.08983 2.10468 2.08863 2.08982 1.87019 1.87019 1.82453 1.97940 1.95424 1.95424 2.06964 2.12838 2.08515 2.06964 2.12838 2.08515 2.07526 2.07526 2.13266 -1.15503 0.96790 3.00517 1.15517 -3.00508 -0.96782 -3.14151 -1.01857 1.01869 -3.04507 -0.91512 1.16150 0.91515 3.04510 -1.16146 -1.06500 1.06495 3.14157 0.00064 3.14096 -3.14097 -0.00065 1.54783 -1.54849 -0.42428 2.76259 -2.76316 0.42371 -3.12064 0.01031 -0.02396 3.10699 3.12065 -0.01034 0.02397 -3.10702 0.00661 -3.14052 -3.12433 0.01173 -0.00663 3.14049 3.12435 -0.01171 -3.13161 0.01130 0.01538 -3.12489 3.13162 -0.01129 -0.01537 3.12491 -0.00079 -0.00079 0.00075 -0.00033 0.00064 0.00064 0.00027 -0.00022 0.00004 0.00004 -0.00009 -0.00009 -0.00004 -0.00002 -0.00004 -0.00002 -0.00009 -0.00009 -0.00007 -0.00021 0.00001 -0.00021 0.00001 -0.00006 0.00008 -0.00002 0.00008 -0.00002 -0.00005 0.00012 -0.00006 -0.00006 -0.00006 0.00005 0.00005 -0.00003 -0.00003 0.00003 -0.00006 -0.00006 0.00012 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 0.00017 0.00017 0.00010 -0.00017 -0.00010 -0.00010 -0.00014 0.00007 0.00007 -0.00014 0.00007 0.00007 -0.00014 -0.00014 0.00028 -0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00006 0.00001 -0.00001 0.00000 0.00012 0.00012 -0.00012 -0.00012 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00786 -0.00289 -0.00021 -0.00021 0.00091 -0.00094 -0.00001 -0.00001 0.00013 0.00013 -0.00007 -0.00001 -0.00007 -0.00001 -0.00015 -0.00015 -0.00008 0.00001 -0.00003 0.00002 -0.00003 -0.00011 -0.00016 -0.00043 -0.00016 -0.00043 0.00164 -0.00075 0.00038 0.00038 -0.00141 -0.00112 -0.00112 0.00088 0.00088 0.00105 0.00011 0.00011 -0.00023 0.00009 -0.00008 0.00000 0.00009 -0.00008 0.00000 0.00058 0.00058 0.00065 -0.00055 -0.00052 -0.00052 0.00014 -0.00014 0.00000 0.00014 -0.00014 0.00000 0.00011 0.00011 -0.00021 0.00019 0.00000 0.00038 -0.00016 -0.00035 0.00003 0.00002 -0.00017 0.00021 -0.00038 -0.00039 -0.00038 0.00039 0.00038 0.00039 0.00000 0.00000 0.00000 0.00158 0.00150 -0.00150 -0.00157 -0.00012 0.00013 0.00169 0.00194 -0.00194 -0.00169 0.00030 0.00034 0.00006 0.00011 -0.00030 -0.00034 -0.00006 -0.00011 -0.00005 0.00002 -0.00009 -0.00002 0.00005 -0.00002 0.00009 0.00002 -0.00004 0.00004 -0.00011 -0.00003 0.00004 -0.00004 0.00011 0.00003 -0.00090 -0.00090 0.00240 -0.00124 0.00056 0.00056 -0.00003 -0.00013 0.00000 0.00000 0.00005 0.00005 0.00003 0.00000 0.00003 0.00000 0.00009 0.00009 0.00004 -0.00037 0.00008 -0.00037 0.00008 -0.00049 0.00035 -0.00001 0.00035 -0.00001 -0.00016 0.00181 -0.00090 -0.00090 -0.00046 -0.00021 -0.00021 0.00011 0.00011 0.00048 -0.00020 -0.00020 0.00041 -0.00015 0.00013 0.00002 -0.00015 0.00013 0.00002 0.00069 0.00069 0.00015 -0.00080 -0.00027 -0.00027 -0.00067 0.00036 0.00031 -0.00067 0.00036 0.00031 -0.00061 -0.00062 0.00123 0.00007 -0.00012 0.00026 -0.00005 -0.00024 0.00013 0.00001 -0.00018 0.00020 -0.00023 -0.00040 -0.00032 0.00041 0.00023 0.00032 0.00009 -0.00009 0.00000 -0.00029 -0.00023 0.00023 0.00029 0.00012 -0.00012 0.00062 0.00038 -0.00038 -0.00061 -0.00055 -0.00055 -0.00033 -0.00034 0.00055 0.00055 0.00033 0.00034 0.00019 0.00003 0.00020 0.00004 -0.00019 -0.00003 -0.00020 -0.00004 0.00001 -0.00005 0.00017 0.00011 -0.00001 0.00005 -0.00017 -0.00011 -0.00090 -0.00090 0.01025 -0.00413 0.00036 0.00036 0.00088 -0.00107 -0.00002 -0.00002 0.00018 0.00018 -0.00004 -0.00001 -0.00004 -0.00001 -0.00006 -0.00006 -0.00004 -0.00035 0.00005 -0.00035 0.00005 -0.00059 0.00019 -0.00044 0.00019 -0.00044 0.00148 0.00105 -0.00053 -0.00053 -0.00187 -0.00133 -0.00133 0.00099 0.00099 0.00154 -0.00009 -0.00009 0.00018 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00002 0.00128 0.00127 0.00081 -0.00135 -0.00079 -0.00079 -0.00054 0.00022 0.00032 -0.00054 0.00022 0.00032 -0.00051 -0.00051 0.00102 0.00027 -0.00011 0.00064 -0.00022 -0.00060 0.00016 0.00002 -0.00035 0.00040 -0.00061 -0.00079 -0.00070 0.00080 0.00061 0.00070 0.00009 -0.00009 0.00000 0.00129 0.00127 -0.00126 -0.00128 0.00000 0.00001 0.00231 0.00232 -0.00231 -0.00230 -0.00024 -0.00021 -0.00026 -0.00023 0.00024 0.00021 0.00026 0.00023 0.00014 0.00005 0.00011 0.00001 -0.00014 -0.00005 -0.00011 -0.00001 -0.00004 -0.00001 0.00006 0.00008 0.00004 0.00001 -0.00006 -0.00008 3.08950 3.08949 3.83263 3.62866 2.43906 2.43906 2.80741 2.80352 2.07839 2.07839 2.68886 2.68886 2.65683 2.06868 2.65683 2.06868 2.07655 2.07655 2.07678 2.66899 2.06510 2.66899 2.06510 2.12797 1.86922 1.87757 1.86930 1.87758 1.81933 2.16781 2.05768 2.05768 1.88272 1.77609 1.77616 2.01071 2.01071 1.97155 2.09867 2.09869 2.08494 2.10461 2.08868 2.08984 2.10462 2.08868 2.08984 1.87147 1.87147 1.82533 1.97805 1.95344 1.95345 2.06911 2.12860 2.08547 2.06910 2.12860 2.08547 2.07475 2.07475 2.13368 -1.15477 0.96779 3.00581 1.15495 -3.00568 -0.96766 -3.14148 -1.01892 1.01910 -3.04568 -0.91591 1.16080 0.91595 3.04572 -1.16076 -1.06491 1.06486 3.14157 0.00193 -3.14096 3.14095 -0.00194 1.54782 -1.54848 -0.42197 2.76491 -2.76547 0.42142 -3.12088 0.01010 -0.02423 3.10676 3.12089 -0.01013 0.02423 -3.10679 0.00676 -3.14047 -3.12422 0.01174 -0.00677 3.14045 3.12424 -0.01172 -3.13165 0.01129 0.01544 -3.12481 3.13166 -0.01128 -0.01542 3.12483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000788 0.000174 0.009687 0.002416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.847661e-06 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 1 1 1 1 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 2 3 7 11 6 6 14 8 15 16 9 10 12 17 13 18 19 20 21 14 22 14 23 1.6354 1.6354 2.0227 1.9224 1.2905 1.2905 1.4852 1.4841 1.0998 1.0998 1.4228 1.4228 1.406 1.0947 1.406 1.0947 1.0989 1.0989 1.099 1.4126 1.0928 1.4126 1.0928 -DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 2 2 2 3 3 7 4 4 5 1 1 1 8 8 15 7 7 9 8 8 12 8 8 13 1 1 1 19 19 20 9 9 14 10 10 14 6 6 12 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 3 7 11 7 11 11 5 14 14 8 15 16 15 16 16 9 10 10 12 17 17 13 18 18 19 20 21 20 21 21 14 22 22 14 23 23 12 13 13 121.9575 107.0879 107.6022 107.0923 107.6025 104.155 124.1462 117.9269 117.9269 107.9791 101.8387 101.843 115.1481 115.1486 112.8733 120.2503 120.2514 119.448 120.5894 119.6695 119.7384 120.5895 119.6698 119.738 107.154 107.1542 104.5377 113.4115 111.9694 111.9696 118.5817 121.9473 119.4703 118.5816 121.9474 119.4702 118.9039 118.9037 122.1924 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 4 4 5 5 1 1 15 15 16 16 7 7 10 10 7 7 9 9 8 8 17 17 8 8 18 18 9 9 22 22 10 10 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 15 16 8 15 16 8 15 16 19 20 21 19 20 21 19 20 21 12 13 12 13 9 10 9 10 9 10 12 17 12 17 13 18 13 18 14 22 14 22 14 23 14 23 6 13 6 13 6 12 6 -66.1785 55.4568 172.1835 66.1863 -172.1784 -55.4517 -179.9951 -58.3598 58.3669 -174.4696 -52.4324 66.5491 52.4344 174.4716 -66.5469 -61.0201 61.0171 179.9986 0.0366 -180.0364 180.0356 -0.0374 88.6839 -88.7218 -24.3094 158.2849 -158.3173 24.277 -178.7994 0.5908 -1.3729 178.0173 178.7999 -0.5925 1.3734 -178.0189 0.3789 -179.9385 -179.0108 0.6718 -0.38 179.9371 179.0119 -0.671 -179.4282 0.6474 0.8812 -179.0433 179.4287 -0.6469 -0.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.60818 0.08333 -0.10460 0.09521 0.33784 0.14694 0.34347 -0.12210 0.87718 -0.53050 0.44972 0.81881 1.83890 -0.57887 -0.51508 -0.97403 0.71545 0.65867 -0.09850 1.04649 -0.86383 -0.46116 0.83651 -0.71467 0.34881 -0.07492 0.61223 0.12795 -0.78570 0.83055 -0.22110 0.27463 -1.23950 2.09168 -1.84187 -1.36933 0.22138 -0.74700 -0.89662 -0.77382 0.53470 0.17305 -0.36882 0.07089 -0.32585 -0.23132 -0.38903 -0.11360 -0.75838 -1.11136 -0.25387 0.42274 0.58906 -0.36816 0.56696 0.42282 -2.12899 0.20318 0.96540 0.08403 -0.08724 0.31478 1.53386 -1.93112 -2.39846 -0.94397 -0.78651 -2.78818 -0.37966 -0.09463 -0.27483 -0.12107 -0.02150 0.03357 0.07573 -0.00973 -0.06845 -0.09028 -0.04336 0.15053 -0.05582 -0.00722 -0.00648 0.07851 -0.06043 0.02972 -0.01156 -0.00275 -0.00136 -0.00192 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74090 1.22760 0.97411 1.00779 1.15886 0.37845 1.79999 1.80081 1.80001 0.20841 0.20704 0.20854 0.75342 0.76275 0.74670 0.47382 0.15694 0.38879 1.13252 0.85908 0.95424 1.03039 1.23600 1.00976 1.16923 0.47137 0.30455 0.41889 1.13252 0.85908 0.95424 1.03039 1.23600 1.00995 1.16904 0.47137 0.30469 0.41874 1.13260 0.85893 0.98246 0.90771 1.27411 1.02064 1.05395 0.37572 0.22299 0.35406 1.13260 0.85893 0.98246 0.90771 1.27404 1.02071 1.05395 0.37568 0.22303 0.35406 1.15949 0.83052 0.90152 0.55706 1.03195 0.96741 0.98564 0.19370 0.04334 0.28926 1.17413 0.81402 0.71091 0.84369 0.89508 0.97052 0.87801 0.09780 0.33527 0.13064 1.17436 0.81394 0.75476 0.38057 0.87820 0.93537 0.78654 -0.15638 -0.19783 0.18260 1.17437 0.81401 0.75578 0.54526 0.92029 0.93998 0.76329 0.03067 0.13180 0.22531 1.17437 0.81401 0.75578 0.54526 0.92028 0.93998 0.76330 0.03072 0.13186 0.22532 1.17407 0.81425 0.72769 0.76960 0.86730 0.97282 0.96034 0.12508 0.20653 0.21312 1.17437 0.81402 0.75589 0.55104 0.92904 0.94506 0.75048 0.10072 0.12186 0.20936 1.17437 0.81402 0.75589 0.55103 0.92905 0.94504 0.75048 0.10076 0.12182 0.20936 1.17437 0.81396 0.76956 0.36001 0.78638 0.96137 0.83791 -0.03016 -0.23050 0.21269 0.49991 0.21995 0.49991 0.21996 0.51424 0.22886 0.51425 0.22889 0.50009 0.23218 0.50009 0.23218 0.49586 0.19825 0.50586 0.20829 0.50586 0.20829 -6.3252 -0.0022 5.5232 8.3973 -90.6001 -90.5298 -92.2616 0.0047 -11.4120 -0.0020 0.5304 0.6007 -1.1311 0.0047 -11.4120 -0.0020 -129.2797 -0.0141 6.1572 43.4047 -0.0225 49.1352 41.2306 0.0089 16.8934 0.0042 -4220.6438 -505.3561 -311.3098 0.0494 -54.5894 0.0341 0.0168 -59.6122 0.0094 -912.9720 -780.6301 -152.4858 -0.0088 -46.2670 -0.0190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:11,9,10,12,13,7,8,14,6,4,5,2,3,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:23SO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s8;s8;s1;s9;s10;s6s12s13;s7;s7;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635367 0.000000 1.635361 2.860055 0.000000 7.331287 7.016634 7.467191 0.000000 7.331496 7.467217 7.017172 2.280446 0.000000 6.661108 6.608426 6.608674 1.290508 1.290509 0.000000 2.022714 2.951230 2.951309 6.480374 6.480376 5.774875 0.000000 2.854335 3.379852 3.380025 5.026337 5.026335 4.290910 1.484124 0.000000 3.617392 3.487474 4.380919 4.179132 4.803045 3.779124 2.520816 1.422791 0.000000 3.617837 4.381222 3.488284 4.803045 4.179129 3.779122 2.520828 1.422788 2.457461 0.000000 1.922385 2.876006 2.876005 9.156166 9.156366 8.493426 3.112673 4.408855 5.208918 5.209292 0.000000 4.788276 4.547245 5.268120 2.773978 3.651703 2.495788 3.813080 2.457019 1.405952 2.838041 6.509531 0.000000 4.788621 5.268316 4.547952 3.651701 2.773973 2.495785 3.813090 2.457019 2.838043 1.405953 6.509837 2.473194 0.000000 5.255690 5.318320 5.318559 2.380411 2.380410 1.485153 4.289732 2.805823 2.423273 2.423272 7.049080 1.412556 1.412555 0.000000 2.492760 3.023383 3.792569 6.865791 7.163698 6.325613 1.099847 2.190803 2.718683 3.448941 3.149316 4.110447 4.629100 4.864866 0.000000 2.492824 3.792564 3.023508 7.163743 6.865770 6.325625 1.099846 2.190808 3.449011 2.718607 3.149452 4.629156 4.110402 4.864877 1.832949 0.000000 3.669643 3.211660 4.771025 4.838823 5.773952 4.661322 2.732461 2.182808 1.094702 3.448631 5.040999 2.168405 3.932574 3.418948 2.502651 3.773607 0.000000 3.670441 4.771692 3.213015 5.773949 4.838814 4.661318 2.732487 2.182809 3.448635 1.094703 5.041698 3.932574 2.168403 3.418946 3.773507 2.502494 4.351928 0.000000 2.479773 3.782059 3.008312 9.512423 9.289771 8.737168 3.235355 4.590882 5.610094 5.192477 1.098898 6.897087 6.559699 7.281111 3.420276 2.886504 5.584532 4.816430 0.000000 2.479774 3.008297 3.782060 9.289494 9.512464 8.737055 3.235327 4.590814 5.192092 5.610300 1.098898 6.559355 6.897229 7.281008 2.886338 3.420383 4.815769 5.584989 1.837055 0.000000 2.442137 3.081051 3.081032 9.736607 9.736887 9.093882 4.050069 5.213440 5.942400 5.942883 1.099007 7.174490 7.174899 7.697452 4.137648 4.137784 5.760737 5.761639 1.821818 1.821819 0.000000 5.584902 5.072938 6.175172 2.427313 3.971827 2.690761 4.708338 3.459155 2.190159 3.930336 7.269098 1.092779 3.451536 2.169863 4.834340 5.595982 2.527330 5.024822 7.752329 7.220476 7.892527 0.000000 5.585425 6.175582 5.073920 3.971822 2.427305 2.690756 4.708352 3.459155 3.930338 2.190161 7.269581 3.451536 1.092779 2.169862 5.595904 4.834267 5.024823 2.527328 7.220971 7.752603 7.893182 4.334045 0.000000 1.6264030 0.2607883 0.2487286 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5055 LenP2D= 16727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.17D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1062.11692670937 -1062.18736507058 -0.070438361207 -1058.70378677554 3.483578295041 -1062.43323436656 -3.729447591018 -1062.70210099546 -0.268866628899 -1062.72658344625 -0.024482450790 -1062.74065252320 -0.014069076954 -1062.74116177232 -0.000509249120 -1062.74135095654 -0.000189184218 -1062.74137420835 -0.000023251810 -1062.74140577121 -0.000031562858 -1062.74141041560 -0.000004644394 -1062.74141410668 -0.000003691083 -1062.74132167562 0.000092431062 -1062.74132198115 -0.000000305525 -1062.74132192072 0.000000060423 -1062.74132202654 -0.000000105814 -1062.74132204899 -0.000000022452 -1062.74132205113 -0.000000002135 -1062.74132205126 -0.000000000130 -1062.74132205132 -0.000000000066 -1062.74132205130 0.000000000019 -1062.74132205 22 1.060815957060e+03 -4.517518610261e+03 1.385305222979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48854258e+00 -8.72057850e-04 2.17301200e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.047812000 -0.000050650 0.122861294 0.031198859 0.169888497 -0.092293795 0.031212786 -0.169813116 -0.092429861 0.040817288 0.085976808 -0.008723425 0.040831822 -0.085968621 -0.008730612 -0.064802939 -0.000006758 0.014008456 0.028954594 -0.000022253 0.065095821 -0.001388094 -0.000002610 0.002505015 -0.005201689 0.005273961 -0.000182266 -0.005198847 -0.005268538 -0.000183038 -0.074604483 -0.000011990 0.023192549 0.012581563 0.009980755 -0.002826483 0.012584013 -0.009979538 -0.002826629 -0.013855914 -0.000001254 0.002471380 -0.003383465 0.000988896 -0.010288733 -0.003380590 -0.000983007 -0.010287882 -0.001369973 0.001221092 0.000884950 -0.001372095 -0.001224455 0.000884636 0.007979998 -0.004909660 0.001665488 0.007979498 0.004908990 0.001669480 0.007949952 0.000003177 -0.006663840 0.000140019 -0.002165107 0.000098701 0.000139698 0.002165378 0.000098793 0.169888497 0.043292535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1062.83507375383 -1062.83513797002 -0.000064216192 -1062.83512638002 0.000011590003 -1062.83514263061 -0.000016250592 -1062.83498010180 0.000162528809 -1062.83498009942 0.000000002381 -1062.83498022619 -0.000000126773 -1062.83498041664 -0.000000190445 -1062.83498042903 -0.000000012397 -1062.83498043009 -0.000000001058 -1062.83498043079 -0.000000000701 -1062.83498043085 -0.000000000053 -1062.83498043088 -0.000000000030 -1062.83498043085 0.000000000023 -1062.83498043 14 1.058815474766e+03 -4.436273863054e+03 1.346479851479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.296240 -18.805684 -18.805675 -18.773020 -18.773018 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57.382224 80.066853 105.858032 105.856075 105.851775 105.838840 495.216680 1.058815474766D+03 PT1234.900S 2018-04-15T12:15:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N C C C C C C C C H H H H H H H H H 1.205079 -0.586039 -0.586030 -0.183171 -0.183174 0.040115 -0.850057 0.447879 -0.300763 -0.300883 -0.830808 -0.351828 -0.351821 0.344414 0.280137 0.280130 0.256903 0.256862 0.267731 0.267730 0.305893 0.285850 0.285849 0.00000 -14.21642 -9.98686 -9.97709 -9.96712 -9.96535 -9.94819 -9.94816 -9.94737 -9.94736 -7.88880 -5.90875 -5.90691 -5.90556 -1.11544 -0.97336 -0.96009 -0.88431 -0.83178 -0.77495 -0.73420 -0.71886 -0.70399 -0.63644 -0.59295 -0.58929 -0.54889 -0.50596 -0.47618 -0.47426 -0.46912 -0.46540 -0.44732 -0.43764 -0.43397 -0.42707 -0.41565 -0.40807 -0.40638 -0.38594 -0.36935 -0.36071 -0.34041 -0.28118 -0.27548 -0.26623 -0.26188 -0.25370 -0.24842 -0.24513 -0.24350 -0.23940 -0.14823 -0.10397 -0.07499 -0.06352 -0.03924 -0.02280 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-0.05388 0.00922 0.01103 0.07812 -0.06369 0.00143 -0.00762 0.02148 0.00064 -0.00342 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22735 0.97766 1.00622 1.14632 0.58120 1.79734 1.79608 1.79757 0.21011 0.20802 0.20984 0.69452 0.70061 0.69823 0.53019 0.24489 0.47653 1.13288 0.85892 0.97875 1.02251 1.22826 0.87955 1.14593 0.51042 0.32740 0.46425 1.13288 0.85892 0.97875 1.02251 1.22828 0.87975 1.14570 0.51043 0.32751 0.46412 1.13277 0.85882 0.99187 0.93108 1.25414 0.97690 1.05379 0.39421 0.23870 0.37107 1.13277 0.85882 0.99187 0.93108 1.25404 0.97700 1.05378 0.39416 0.23876 0.37107 1.15967 0.83046 0.89545 0.64408 1.00258 0.94167 0.96403 0.18802 0.04356 0.30248 1.17439 0.81399 0.72420 0.83763 0.87102 0.96797 0.78625 0.11858 0.33854 0.15773 1.17439 0.81401 0.75742 0.38255 0.87500 0.92726 0.78748 -0.15422 -0.26476 0.17548 1.17441 0.81403 0.75630 0.56285 0.91045 0.93588 0.75930 0.05712 0.12115 0.22190 1.17441 0.81403 0.75630 0.56284 0.91044 0.93588 0.75931 0.05714 0.12121 0.22190 1.17432 0.81426 0.73478 0.79022 0.76534 0.96671 0.95090 0.13432 0.19963 0.20743 1.17438 0.81404 0.75673 0.55916 0.91893 0.94241 0.75364 0.10252 0.11791 0.20513 1.17438 0.81404 0.75673 0.55916 0.91894 0.94240 0.75364 0.10255 0.11788 0.20513 1.17442 0.81399 0.77078 0.36933 0.77663 0.96017 0.82876 -0.05070 -0.22229 0.20149 0.50661 0.21924 0.50661 0.21925 0.51249 0.23437 0.51249 0.23440 0.50172 0.23434 0.50172 0.23434 0.49960 0.20011 0.50581 0.20451 0.50581 0.20451 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 S O O O O N C C C C C C C C H H H H H H H H H 0.956272 -0.548873 -0.548865 -0.203334 -0.203336 0.027999 -0.790302 0.525387 -0.313379 -0.313462 -0.737908 -0.344854 -0.344845 0.377409 0.274155 0.274144 0.253140 0.253107 0.263942 0.263939 0.300294 0.289685 0.289685 0.00000 -2.60911670e+00 -7.77017120e-04 2.37704721e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6317 -0.0020 6.0419 8.9713 -90.6945 -90.9097 -93.3000 0.0017 -10.6927 -0.0018 0.9402 0.7250 -1.6652 0.0017 -10.6927 -0.0018 -144.1762 -0.0067 8.6678 44.7312 -0.0127 55.3796 38.4052 0.0110 20.5147 0.0078 -4363.5927 -551.8123 -376.8295 -0.0352 -8.1374 -0.0164 0.0131 -47.9670 0.0087 -944.5552 -820.5817 -170.4574 -0.0141 -44.9449 -0.0327 0 -1062.8349804 3.03E-9 2.874E-4 0.6990242,0.5390385,-1.2380627,0.0012282,-7.9497613,-0.0013321 C01[X(C8H9N1O4S1)] -2.6091167 -0.000777 2.3770472 @ -0.000308943 0.000000270 -0.001127744 -0.000173987 -0.000718837 0.000283814 -0.000173865 0.000718890 0.000284363 0.000254843 0.000602059 0.000050712 0.000254965 -0.000601965 0.000050556 -0.000275161 -0.000000017 -0.000254416 0.000457874 -0.000000284 0.000627767 0.000037333 0.000000219 -0.000072035 -0.000108100 -0.000054133 0.000043823 -0.000108106 0.000053907 0.000043733 0.000567242 0.000000112 -0.000245028 0.000267639 -0.000039239 -0.000053033 0.000267611 0.000039251 -0.000053112 -0.000840700 -0.000000078 0.000324498 0.000053424 0.000063036 0.000011585 0.000053399 -0.000063251 0.000011281 0.000011522 -0.000016971 -0.000021939 0.000011484 0.000016987 -0.000022131 -0.000108821 0.000132741 0.000005863 -0.000108790 -0.000132711 0.000005815 -0.000035150 0.000000024 0.000107915 0.000002160 0.000013013 -0.000001042 0.000002127 -0.000013023 -0.000001244 206.15489999999988 AuxInfo=1/0/N:11,9,10,12,13,7,8,14,6,4,5,2,3,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:23SO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s8;s8;s1;s9;s10;s6s12s13;s7;s7;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000287370 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.15489999999988 0 1 AuxInfo=1/0/N:11,9,10,12,13,7,8,14,6,4,5,2,3,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:23SO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s8;s8;s1;s9;s10;s6s12s13;s7;s7;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18063.inp" -scrdir="/scratch/" chk=000287370-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 000287370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.001128 0.000287 0.009800 0.002984 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.103823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.1435367763 166 384 166 56 56 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 23 23 23 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 0 206.15489999999988 AuxInfo=1/0/N:11,9,10,12,13,7,8,14,6,4,5,2,3,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:23SO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s8;s8;s1;s9;s10;s6s12s13;s7;s7;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635368 0.000000 1.635361 2.860055 0.000000 7.331286 7.016635 7.467191 0.000000 7.331496 7.467217 7.017173 2.280446 0.000000 6.661108 6.608427 6.608675 1.290508 1.290509 0.000000 2.022713 2.951231 2.951308 6.480374 6.480376 5.774875 0.000000 2.854335 3.379853 3.380025 5.026337 5.026335 4.290911 1.484124 0.000000 3.617392 3.487475 4.380919 4.179132 4.803046 3.779125 2.520816 1.422791 0.000000 3.617838 4.381222 3.488285 4.803044 4.179128 3.779122 2.520828 1.422789 2.457462 0.000000 1.922385 2.876005 2.876005 9.156165 9.156366 8.493426 3.112673 4.408855 5.208918 5.209292 0.000000 4.788277 4.547245 5.268121 2.773978 3.651703 2.495789 3.813080 2.457019 1.405952 2.838041 6.509531 0.000000 4.788622 5.268317 4.547953 3.651700 2.773973 2.495785 3.813090 2.457020 2.838043 1.405953 6.509837 2.473194 0.000000 5.255690 5.318321 5.318559 2.380410 2.380410 1.485153 4.289733 2.805823 2.423274 2.423272 7.049080 1.412556 1.412555 0.000000 2.492760 3.023384 3.792570 6.865791 7.163698 6.325613 1.099848 2.190804 2.718683 3.448942 3.149316 4.110447 4.629101 4.864867 0.000000 2.492824 3.792563 3.023508 7.163742 6.865771 6.325626 1.099845 2.190808 3.449010 2.718608 3.149451 4.629156 4.110402 4.864877 1.832949 0.000000 3.669643 3.211660 4.771025 4.838823 5.773952 4.661323 2.732460 2.182807 1.094701 3.448631 5.040998 2.168406 3.932574 3.418949 2.502650 3.773606 0.000000 3.670442 4.771693 3.213016 5.773949 4.838814 4.661318 2.732488 2.182810 3.448635 1.094703 5.041699 3.932574 2.168404 3.418947 3.773508 2.502495 4.351928 0.000000 2.479772 3.782059 3.008311 9.512422 9.289770 8.737168 3.235355 4.590882 5.610093 5.192477 1.098898 6.897087 6.559699 7.281111 3.420276 2.886504 5.584531 4.816430 0.000000 2.479774 3.008296 3.782059 9.289494 9.512464 8.737055 3.235327 4.590814 5.192092 5.610301 1.098897 6.559355 6.897229 7.281009 2.886338 3.420383 4.815769 5.584989 1.837055 0.000000 2.442137 3.081050 3.081032 9.736607 9.736887 9.093882 4.050069 5.213439 5.942400 5.942883 1.099007 7.174491 7.174899 7.697452 4.137648 4.137784 5.760736 5.761639 1.821818 1.821819 0.000000 5.584903 5.072938 6.175173 2.427313 3.971827 2.690762 4.708338 3.459156 2.190159 3.930337 7.269098 1.092779 3.451536 2.169863 4.834341 5.595982 2.527331 5.024823 7.752329 7.220476 7.892527 0.000000 5.585425 6.175583 5.073920 3.971821 2.427305 2.690756 4.708352 3.459155 3.930338 2.190161 7.269580 3.451536 1.092778 2.169862 5.595904 4.834267 5.024823 2.527327 7.220970 7.752603 7.893182 4.334045 0.000000 C8H9NO4S 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 0 206.15489999999988 AuxInfo=1/0/N:11,9,10,12,13,7,8,14,6,4,5,2,3,1/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:23SO1O1O1O1NCC3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s4s5;s1;s7;s8;s8;s1;s9;s10;s6s12s13;s7;s7;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6264028 0.2607882 0.2487286 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= 5671 NPrTT= 28761 LenC2= 5055 LenP2D= 16727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.17D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1062.14032322618 -1062.15371851692 -0.013395290732 -1048.23148774787 13.922230769046 -1062.12371345084 -13.892225702970 -1062.51126824287 -0.387554792032 -1062.64386542733 -0.132597184455 -1062.82609412059 -0.182228693265 -1062.82890062547 -0.002806504880 -1062.83354204415 -0.004641418674 -1062.83467970444 -0.001137660290 -1062.83501248392 -0.000332779482 -1062.83505749631 -0.000045012394 -1062.83513355445 -0.000076058139 -1062.83513584679 -0.000002292342 -1062.83513643738 -0.000000590583 -1062.83497842204 0.000158015332 -1062.83497866478 -0.000000242738 -1062.83497843020 0.000000234579 -1062.83497872088 -0.000000290676 -1062.83497872868 -0.000000007801 -1062.83497873056 -0.000000001878 -1062.83497873057 -0.000000000009 -1062.83497873069 -0.000000000127 -1062.83497873070 -0.000000000012 -1062.83497873 24 1.058815477433e+03 -4.436273849985e+03 1.346479857046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 7.14D+02 1.96D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 6.43D+02 4.76D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 1.49D+00 1.80D-01. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 1.49D-03 4.82D-03. 58 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 2.34D-07 6.93D-05. 12 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 2.61D-11 9.62D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 8.37D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.343 0.001 132.534 -10.537 0.006 83.493 422.737 -0.003 402.753 -27.819 0.039 171.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT967.100S 2018-04-15T12:19:19.000+02:00 -88.29624 -18.80568 -18.80568 -18.77302 -18.77302 -14.21642 -9.98686 -9.97709 -9.96712 -9.96535 -9.94819 -9.94816 -9.94737 -9.94736 -7.88880 -5.90875 -5.90691 -5.90556 -1.11544 -0.97336 -0.96009 -0.88431 -0.83178 -0.77495 -0.73420 -0.71886 -0.70399 -0.63644 -0.59295 -0.58929 -0.54889 -0.50596 -0.47618 -0.47426 -0.46912 -0.46540 -0.44732 -0.43764 -0.43397 -0.42707 -0.41565 -0.40807 -0.40638 -0.38594 -0.36935 -0.36071 -0.34041 -0.28118 -0.27548 -0.26623 -0.26188 -0.25370 -0.24842 -0.24513 -0.24350 -0.23940 -0.14823 -0.10397 -0.07499 -0.06352 -0.03924 -0.02280 0.00418 0.03852 0.04727 0.06700 0.08925 0.09737 0.10662 0.10916 0.12691 0.13136 0.14124 0.14365 0.14691 0.15600 0.18655 0.19810 0.19994 0.21488 0.21729 0.22831 0.25077 0.25685 0.27324 0.27944 0.30171 0.30233 0.31399 0.31759 0.32710 0.32902 0.34369 0.36200 0.36916 0.36986 0.39039 0.40208 0.40478 0.44147 0.45988 0.46623 0.47850 0.52242 0.52754 0.53222 0.53946 0.55533 0.58207 0.62073 0.62483 0.63222 0.65012 0.66612 0.67566 0.68069 0.68091 0.72966 0.74179 0.74993 0.77071 0.77420 0.77991 0.80084 0.82487 0.85057 0.85537 0.88340 0.89620 0.91942 0.94659 0.97619 0.98018 1.02180 1.02363 1.02788 1.07528 1.11351 1.17332 1.18494 1.27572 1.28306 1.36780 1.38564 1.43352 1.47540 1.53923 1.73401 5.05704 5.07566 5.12393 7.24337 22.25223 22.48628 22.49298 22.53526 22.56338 22.61940 22.67152 22.73812 31.33635 41.39870 41.41862 41.44333 41.54716 191.46683 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 S O O O O N C C C C C C C C H H H H H H H H H 0.956284 -0.548877 -0.548869 -0.203334 -0.203337 0.027995 -0.790298 0.525368 -0.313373 -0.313456 -0.737905 -0.344861 -0.344853 0.377429 0.274154 0.274144 0.253139 0.253107 0.263940 0.263938 0.300292 0.289687 0.289686 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 S O O O O N C C C C C C C C 0.956284 -0.548877 -0.548869 -0.203334 -0.203337 0.027995 -0.242001 0.525368 -0.060234 -0.060349 0.090266 -0.055175 -0.055166 0.377429 0.00000 -2.59240181e+00 -9.95646792e-04 2.39524074e+00 2.34343461e+02 9.27636598e-04 1.32534268e+02 -1.05371263e+01 5.75062151e-03 8.34930528e+01 -18.1234 -7.4082 -5.9048 -0.0019 -0.0018 -0.0015 19.8482 27.9620 41.6780 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 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 17.9009 27.1897 41.6768 64.0807 112.4815 137.7721 153.7417 172.0039 224.0693 241.7639 249.6569 314.7369 338.3379 350.4082 383.1161 405.9965 435.0681 506.0700 529.9441 566.0230 620.7792 626.5478 666.2267 740.2769 763.5689 792.1827 825.6004 842.5123 862.2842 865.0669 901.7028 962.6586 985.1201 991.2052 1000.2089 1005.0327 1091.1728 1091.2889 1132.8127 1179.5872 1189.4845 1220.7472 1234.1250 1295.8921 1303.8666 1370.7111 1405.9914 1406.9311 1421.6525 1425.5764 1428.0365 1481.3588 1593.1493 1608.2152 3027.0852 3059.5300 3151.6425 3155.3691 3157.1988 3177.5827 3179.4607 3186.9062 3189.3558 5.7113 6.2482 8.0094 6.7380 7.7918 1.0645 4.0752 8.1119 4.6266 7.6357 4.0583 9.1792 7.4985 2.4348 6.7857 2.8366 6.1410 6.8932 3.7345 7.5390 6.7821 6.7543 4.1122 4.7307 7.5104 11.1502 5.3566 1.2547 2.5099 1.7133 1.5991 1.3301 1.3504 1.3820 1.8102 3.0183 1.3058 3.3272 1.1450 1.2594 1.2891 4.8814 3.0279 1.1384 1.2881 7.9350 8.6397 1.0565 2.5240 1.1923 1.1602 2.4938 7.6435 6.2287 1.0246 1.0563 1.1109 1.0921 1.0910 1.1069 1.1081 1.0949 1.0962 0.0011 0.0027 0.0082 0.0163 0.0581 0.0119 0.0568 0.1414 0.1369 0.2630 0.1490 0.5357 0.5057 0.1761 0.5868 0.2755 0.6849 1.0401 0.6179 1.4231 1.5399 1.5622 1.0754 1.5274 2.5799 4.1227 2.1512 0.5247 1.0995 0.7554 0.7660 0.7262 0.7721 0.8000 1.0670 1.7963 0.9160 2.3346 0.8657 1.0324 1.0746 4.2859 2.7171 1.1263 1.2902 8.7840 10.0627 1.2322 3.0056 1.4276 1.3940 3.2243 11.4303 9.4915 5.5318 5.8256 6.5014 6.4062 6.4071 6.5849 6.6000 6.5518 6.5698 0.4378 3.9944 2.2311 0.0600 10.9678 0.1700 0.3437 0.2678 0.4334 3.2767 1.9652 21.6653 25.6718 0.1492 1.9920 0.0241 30.8059 0.8081 13.9330 46.0084 14.3547 0.1531 33.3973 4.9431 21.8244 34.2715 11.5710 0.4547 20.4167 43.9309 7.1066 52.6312 3.0025 0.5091 39.9063 3.9016 26.9082 19.1700 2.8692 22.5858 54.6190 312.7765 2.0621 1.3770 0.0288 96.0622 1.6424 9.7660 71.0578 0.4059 7.6773 2.4876 0.9300 26.3579 1.4545 10.6865 0.0083 3.8057 2.1182 0.4805 1.5525 0.2285 4.1817 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.00 -0.15 -0.05 -0.11 0.15 -0.05 0.11 0.10 -0.08 0.17 -0.10 -0.08 -0.17 0.00 -0.05 0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.09 0.10 0.12 -0.09 0.10 -0.12 0.00 -0.17 0.00 0.09 0.04 0.13 -0.09 0.04 -0.13 0.00 0.01 0.00 0.01 0.24 -0.09 -0.01 0.24 0.09 0.16 0.13 0.23 -0.16 0.13 -0.23 0.09 -0.15 0.05 -0.09 -0.15 -0.05 0.00 -0.28 0.00 0.16 0.02 0.23 -0.16 0.02 -0.23 0.00 0.04 0.00 -0.22 0.17 0.15 0.22 0.17 -0.15 -0.01 -0.07 -0.13 0.01 -0.07 0.13 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.02 -0.09 0.00 0.02 0.09 0.00 -0.31 0.00 0.00 -0.01 -0.10 0.00 -0.01 0.10 0.00 -0.03 0.00 0.00 0.08 -0.03 0.00 0.08 0.03 0.00 0.03 -0.17 0.00 0.03 0.17 0.13 -0.41 -0.14 -0.13 -0.41 0.14 0.00 -0.26 0.00 0.00 -0.02 -0.18 0.00 -0.02 0.18 0.13 0.00 -0.01 0.24 0.00 0.03 0.24 0.00 0.03 -0.15 0.00 -0.19 -0.15 0.00 -0.19 -0.13 0.00 -0.12 -0.05 0.00 0.12 -0.04 0.00 0.19 -0.05 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