Gaussian 09 GINC-KIMIK2064 CBGUSER 000078544 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,8,9,6,7,14,15,10,11,20,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:29O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s8;s1s6s8;s2s7s9;s6;s7;s12;s5s13s14;s8;s9;s16;s17s18;s3s4s14;s12;s13;s16;s17;s18;s19;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15228.inp" -scrdir="/scratch/" chk=000078544.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078544 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 16 16 17 17 18 18 19 10 11 20 29 20 15 27 28 7 10 12 11 13 9 10 16 11 17 14 21 15 22 15 20 18 23 19 24 19 25 26 1.2248 1.2248 1.3599 0.981 1.2332 1.4131 1.0104 1.0116 1.3964 1.4771 1.4001 1.4771 1.4 1.3965 1.4773 1.4001 1.4772 1.4 1.3953 1.0873 1.3952 1.0877 1.3934 1.4579 1.3951 1.0866 1.3951 1.0867 1.3935 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 20 15 15 27 7 7 10 6 6 11 9 9 10 8 8 11 1 1 6 2 2 7 6 6 14 7 7 15 12 12 15 5 5 13 8 8 18 9 9 19 16 16 19 17 17 18 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 27 28 28 10 12 12 11 13 13 10 16 16 11 17 17 6 8 8 7 9 9 14 21 21 15 22 22 15 20 20 13 14 14 18 23 23 19 24 24 19 25 25 18 26 26 4 14 14 111.867 120.8634 119.6966 119.4307 120.4867 119.9137 119.5996 120.4751 119.92 119.6048 120.4806 119.9134 119.606 120.4727 119.9154 119.612 120.517 120.4467 119.0364 120.5062 120.4452 119.0486 119.9805 119.5151 120.4985 119.9818 120.5626 119.4556 120.0996 118.6376 121.2628 119.0587 120.8369 120.1044 119.9823 121.3373 118.6804 119.9846 121.3368 118.6786 120.1023 119.9414 119.9563 120.102 119.9461 119.9519 122.3723 112.3415 125.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 29 29 27 27 28 28 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 6 6 21 21 7 7 22 22 12 12 20 20 12 12 15 15 8 8 23 23 9 9 24 24 16 16 25 25 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 15 15 15 15 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 4 14 13 14 13 14 11 13 11 13 1 8 1 8 14 21 14 21 2 9 2 9 15 22 15 22 11 17 11 17 1 6 1 6 18 23 18 23 2 7 2 7 19 24 19 24 15 20 15 20 5 14 5 14 5 13 5 13 3 4 3 4 19 25 19 25 18 26 18 26 17 26 17 26 -0.0392 -179.9816 179.1369 -0.9096 0.2526 -179.7938 -0.048 179.9392 179.9893 -0.0235 -179.9954 0.0563 -0.0326 -179.9809 0.0319 -179.0877 -179.9311 0.9492 179.9446 0.0249 -0.0427 -179.9624 0.0016 -179.9986 179.9889 -0.0112 0.0198 -179.9708 -179.9905 0.019 -179.9902 -0.0419 0.02 179.9683 -0.0255 179.9966 179.9643 -0.0136 -179.9302 -0.0105 0.0603 179.9801 0.0104 179.9926 -179.9802 0.002 -0.0185 179.9978 179.0924 -0.8913 179.9659 0.012 -0.034 -179.9879 -179.9566 -0.0035 0.0267 179.9798 -30.0618 149.9978 149.9547 -29.9858 0.0026 -179.9896 179.9811 -0.0111 -0.0334 179.9851 179.9839 0.0024 0.0269 -179.9915 -179.9809 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8371 LenP2D= 27859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00800 0.01042 0.01068 0.01088 0.01498 0.01564 0.01633 0.01671 0.01783 0.01803 0.01870 0.01910 0.01967 0.02035 0.02107 0.02116 0.02120 0.02120 0.02122 0.02127 0.02157 0.02161 0.02166 0.02225 0.04365 0.06190 0.14532 0.15676 0.15992 0.16000 0.16000 0.16000 0.16001 0.16025 0.16300 0.21999 0.22437 0.22633 0.23961 0.24170 0.24496 0.24749 0.24962 0.25000 0.25000 0.25000 0.25003 0.25018 0.27111 0.32855 0.33654 0.33978 0.34995 0.35081 0.35116 0.35204 0.35224 0.35253 0.35261 0.36876 0.37362 0.40579 0.41781 0.41913 0.42275 0.43897 0.45299 0.45636 0.45720 0.45823 0.45873 0.46059 0.46275 0.46382 0.47911 0.51177 0.51306 0.68963 0.84618 0.88752 0.93291 RFO step: Lambda=-1.77480586D-06. 1 2 3 0.00116158 0.00000123 0.00000000 0.00000160 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.40934 2.40357 2.63511 1.87922 2.39973 2.59331 1.94292 1.92295 2.71187 2.80207 2.66291 2.83835 2.64502 2.69667 2.83537 2.67596 2.82025 2.67979 2.67027 2.06674 2.69976 2.07089 2.73943 2.78206 2.66349 2.06827 2.66130 2.06845 2.68091 2.06984 2.06950 1.89932 2.06334 2.10080 2.11905 2.12242 2.06980 2.09096 2.11149 2.10325 2.06845 2.12120 2.08629 2.07569 2.11572 2.09035 2.07711 2.12774 2.10841 2.04703 2.11167 2.12302 2.04850 2.12644 2.06941 2.08733 2.11869 2.06175 2.10274 2.08686 2.10848 2.08784 2.10076 2.12110 2.06133 2.10041 2.05920 2.12358 2.09921 2.06263 2.12134 2.09643 2.09396 2.09280 2.09367 2.09563 2.09388 2.10310 1.98651 2.19358 0.00143 -3.14029 3.14086 0.00053 -0.00002 -3.14035 -0.00025 -3.14144 -3.14139 0.00060 3.14107 0.00101 -0.00098 -3.14104 -0.00039 3.14138 -3.14155 0.00023 3.14145 -0.00051 -0.00053 3.14070 -0.00019 3.14156 -3.14139 0.00036 0.00031 -3.14144 -3.14149 -0.00006 -3.14112 -0.00104 0.00068 3.14076 0.00006 -3.14157 3.14145 -0.00019 -3.14149 0.00047 0.00026 -3.14096 0.00004 -3.14157 3.14147 -0.00014 -0.00022 3.14066 3.14119 -0.00112 -3.14080 -0.00042 0.00064 3.14101 3.14098 0.00062 0.00009 -3.14026 -0.00126 3.14020 3.13962 -0.00211 -0.00002 3.14158 -3.14158 0.00002 0.00000 3.14157 -3.14158 -0.00001 -0.00001 -3.14157 3.14158 0.00001 0.00007 0.00011 -0.00001 0.00013 0.00009 -0.00004 0.00015 0.00005 0.00000 -0.00002 -0.00006 0.00001 -0.00012 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00003 0.00016 0.00002 0.00045 0.00032 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00019 -0.00003 0.00000 0.00002 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00010 -0.00007 -0.00003 0.00008 -0.00007 -0.00001 -0.00012 -0.00027 0.00039 -0.00028 0.00040 -0.00011 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00041 0.00016 0.00025 -0.00004 -0.00003 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00016 0.00039 0.00005 -0.00003 -0.00002 0.00016 0.00004 0.00000 -0.00048 -0.00003 -0.00013 -0.00017 -0.00006 -0.00020 -0.00001 -0.00032 0.00002 -0.00020 -0.00004 0.00005 0.00003 0.00064 -0.00012 -0.00017 0.00001 -0.00017 0.00000 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 0.00010 -0.00006 -0.00003 -0.00016 0.00019 -0.00012 0.00008 0.00004 -0.00007 -0.00003 0.00009 -0.00008 -0.00003 0.00010 0.00001 -0.00016 0.00016 -0.00010 -0.00004 0.00014 0.00023 -0.00007 -0.00016 0.00022 -0.00023 0.00002 -0.00003 -0.00031 0.00034 -0.00032 0.00064 -0.00033 0.00001 -0.00026 0.00025 0.00001 -0.00026 0.00025 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00076 0.00034 0.00040 -0.00084 -0.00067 -0.00040 -0.00121 0.00059 -0.00021 0.00127 0.00063 0.00076 0.00012 -0.00061 -0.00121 -0.00009 -0.00069 -0.00014 -0.00003 -0.00064 -0.00053 -0.00079 -0.00059 -0.00016 0.00004 0.00004 0.00052 -0.00058 -0.00011 0.00013 0.00012 0.00004 0.00003 -0.00009 0.00051 0.00000 0.00060 -0.00003 -0.00004 -0.00012 -0.00013 0.00009 -0.00011 0.00010 -0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00011 -0.00011 -0.00022 -0.00096 -0.00018 -0.00145 -0.00067 0.00095 0.00016 0.00106 0.00027 0.00123 0.00142 0.00112 0.00131 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00012 -0.00004 -0.00035 0.00015 0.00015 -0.00011 0.00008 0.00002 0.00000 0.00038 -0.00008 0.00014 -0.00005 0.00004 0.00023 -0.00005 0.00032 -0.00009 0.00030 -0.00003 0.00024 0.00001 -0.00014 0.00058 0.00017 0.00003 0.00018 0.00003 0.00001 0.00006 0.00006 0.00082 -0.00017 0.00001 0.00016 0.00011 0.00013 -0.00024 0.00019 -0.00008 -0.00011 0.00015 -0.00003 -0.00013 0.00013 0.00002 -0.00014 0.00012 0.00018 -0.00030 0.00020 0.00008 -0.00028 -0.00002 -0.00013 0.00015 -0.00001 -0.00003 0.00004 -0.00011 0.00008 0.00003 -0.00007 -0.00001 0.00009 0.00006 -0.00002 -0.00005 0.00005 -0.00001 -0.00004 -0.00006 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00026 0.00037 -0.00011 -0.00022 -0.00030 0.00104 0.00046 -0.00035 -0.00093 -0.00081 -0.00059 -0.00087 -0.00065 0.00242 -0.00064 0.00249 -0.00058 0.00052 0.00040 0.00045 0.00034 0.00025 0.00148 0.00004 0.00127 0.00006 -0.00056 0.00027 -0.00035 -0.00075 -0.00051 -0.00024 0.00000 -0.00160 0.00143 -0.00210 0.00093 0.00002 -0.00005 0.00051 0.00044 0.00053 -0.00070 0.00029 -0.00094 -0.00003 -0.00006 0.00020 0.00018 0.00021 0.00111 0.00033 0.00123 0.00010 0.00066 0.00073 0.00129 -0.00022 -0.00079 -0.00112 -0.00169 0.00004 -0.00005 0.00094 0.00086 0.00000 -0.00005 0.00007 0.00003 0.00006 0.00006 0.00008 0.00008 -0.00004 -0.00004 0.00001 0.00001 0.00009 0.00012 0.00004 0.00020 0.00012 -0.00013 0.00024 0.00006 0.00001 -0.00010 -0.00011 0.00001 -0.00021 -0.00002 0.00004 -0.00006 0.00000 -0.00007 0.00009 -0.00007 0.00029 0.00004 0.00050 0.00046 0.00001 0.00004 0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00076 -0.00022 0.00011 0.00011 0.00009 -0.00004 -0.00005 0.00007 0.00001 -0.00007 0.00009 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 0.00013 0.00002 -0.00015 0.00011 0.00004 -0.00014 0.00021 -0.00020 -0.00001 0.00020 -0.00026 0.00006 -0.00015 -0.00023 0.00037 -0.00039 0.00063 -0.00024 0.00008 -0.00028 0.00020 0.00006 -0.00027 0.00021 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00101 0.00072 0.00029 -0.00106 -0.00097 0.00064 -0.00075 0.00024 -0.00115 0.00047 0.00004 -0.00011 -0.00053 0.00182 -0.00186 0.00240 -0.00127 0.00038 0.00037 -0.00019 -0.00019 -0.00053 0.00089 -0.00011 0.00131 0.00010 -0.00004 -0.00032 -0.00046 -0.00062 -0.00039 -0.00021 0.00003 -0.00169 0.00194 -0.00210 0.00153 -0.00001 -0.00009 0.00039 0.00031 0.00062 -0.00081 0.00039 -0.00104 -0.00004 -0.00006 0.00019 0.00017 0.00021 0.00100 0.00021 0.00101 -0.00086 0.00048 -0.00072 0.00062 0.00073 -0.00063 -0.00005 -0.00141 0.00127 0.00137 0.00207 0.00217 0.00001 -0.00004 0.00009 0.00004 0.00003 0.00004 0.00005 0.00006 -0.00002 -0.00002 0.00003 0.00002 2.40943 2.40369 2.63515 1.87942 2.39985 2.59318 1.94317 1.92301 2.71188 2.80197 2.66280 2.83836 2.64481 2.69664 2.83541 2.67591 2.82024 2.67972 2.67036 2.06668 2.70005 2.07093 2.73994 2.78252 2.66350 2.06831 2.66131 2.06848 2.68084 2.06984 2.06950 1.90009 2.06312 2.10091 2.11915 2.12251 2.06977 2.09091 2.11155 2.10326 2.06838 2.12129 2.08624 2.07566 2.11577 2.09034 2.07707 2.12787 2.10843 2.04689 2.11177 2.12305 2.04836 2.12665 2.06922 2.08732 2.11889 2.06149 2.10280 2.08671 2.10826 2.08821 2.10036 2.12173 2.06109 2.10049 2.05892 2.12378 2.09927 2.06236 2.12155 2.09639 2.09396 2.09283 2.09363 2.09564 2.09391 2.10209 1.98722 2.19388 0.00037 -3.14126 3.14150 -0.00022 0.00022 -3.14150 0.00022 -3.14140 -3.14150 0.00006 -3.14030 -0.00085 0.00142 3.14087 -0.00002 -3.14143 3.14145 0.00003 3.14092 0.00038 -0.00065 -3.14118 -0.00008 3.14153 3.14148 -0.00009 -0.00031 3.14135 3.14148 -0.00004 3.14038 0.00090 -0.00142 -3.14090 0.00005 3.14153 -3.14135 0.00013 -3.14087 -0.00034 0.00066 3.14118 0.00000 3.14156 -3.14152 0.00003 -0.00001 -3.14152 3.14140 -0.00011 3.14152 0.00006 -0.00008 -3.14155 -3.14148 -0.00001 0.00004 3.14151 0.00001 3.14158 -3.14150 0.00006 -0.00002 3.14154 -3.14149 0.00006 0.00003 -3.14158 -3.14152 0.00005 -0.00002 3.14159 -3.14158 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000451 0.000091 0.006314 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.560263e-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 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 16 16 17 17 18 18 19 10 11 20 29 20 15 27 28 7 10 12 11 13 9 10 16 11 17 14 21 15 22 15 20 18 23 19 24 19 25 26 1.275 1.2719 1.3944 0.9944 1.2699 1.3723 1.0282 1.0176 1.4351 1.4828 1.4092 1.502 1.3997 1.427 1.5004 1.4161 1.4924 1.4181 1.413 1.0937 1.4287 1.0959 1.4496 1.4722 1.4095 1.0945 1.4083 1.0946 1.4187 1.0953 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 20 15 15 27 7 7 10 6 6 11 9 9 10 8 8 11 1 1 6 2 2 7 6 6 14 7 7 15 12 12 15 5 5 13 8 8 18 9 9 19 16 16 19 17 17 18 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 27 28 28 10 12 12 11 13 13 10 16 16 11 17 17 6 8 8 7 9 9 14 21 21 15 22 22 15 20 20 13 14 14 18 23 23 19 24 24 19 25 25 18 26 26 4 14 14 108.823 118.2208 120.3667 121.4125 121.6059 118.591 119.8031 120.9793 120.5073 118.5134 121.536 119.5356 118.9284 121.2217 119.7685 119.0098 121.9107 120.8028 117.2865 120.9896 121.6399 117.3705 121.8359 118.5687 119.5953 121.3918 118.1298 120.4784 119.5684 120.8071 119.6245 120.3644 121.5299 118.1056 120.3448 117.9833 121.6719 120.2759 118.1801 121.5439 120.1165 119.9749 119.9086 119.9587 120.0709 119.9704 120.4985 113.8185 125.683 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 29 29 27 27 28 28 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 6 6 21 21 7 7 22 22 12 12 20 20 12 12 15 15 8 8 23 23 9 9 24 24 16 16 25 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 20 20 15 15 15 15 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 4 14 13 14 13 14 11 13 11 13 1 8 1 8 14 21 14 21 2 9 2 9 15 22 15 22 11 17 11 17 1 6 1 6 18 23 18 23 2 7 2 7 19 24 19 24 15 20 15 20 5 14 5 14 5 13 5 13 3 4 3 4 19 25 19 25 18 26 18 26 17 26 17 0.0819 -179.9252 179.9579 0.0303 -0.0012 -179.9288 -0.0141 -179.9913 -179.9886 0.0342 -180.0302 0.0576 -0.056 180.0318 -0.0226 -180.012 180.0025 0.013 179.992 -0.029 -0.0304 -180.0514 -0.0106 179.9983 180.0117 0.0206 0.0178 180.0085 180.0056 -0.0037 180.0271 -0.0597 0.0392 -180.0476 0.0034 180.0012 -180.0085 -0.0107 -179.9941 0.027 0.0151 180.0363 0.002 180.0012 -180.0071 -0.0079 -0.0124 -180.0534 179.9769 -0.0641 180.0456 -0.0243 0.0365 -180.0335 -180.0352 0.0356 0.0053 180.0762 -0.0721 179.9203 -180.1132 -0.1207 -0.0014 179.999 -179.9991 0.0013 0.0 -180.0016 -179.9992 -0.0007 -0.0003 180.0012 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:18,19,16,17,12,13,8,9,6,7,14,15,10,11,20,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:29O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s8;s1s6s8;s2s7s9;s6;s7;s12;s5s13s14;s8;s9;s16;s17s18;s3s4s14;s12;s13;s16;s17;s18;s19;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344563 0.000000 4.858392 7.207914 0.000000 6.230702 7.094870 2.272863 0.000000 6.390710 5.064439 4.122870 2.773830 0.000000 2.349343 3.603017 4.095630 4.770122 4.206799 0.000000 3.603201 2.349219 4.917452 5.075694 3.705070 1.396423 0.000000 2.348658 3.602656 6.426618 7.301689 6.533305 2.546065 2.903936 0.000000 3.602826 2.348540 6.979277 7.504946 6.222138 2.903925 2.546153 1.396526 0.000000 1.224802 4.119762 5.004841 6.033773 5.683912 1.477123 2.494965 1.477268 2.495104 0.000000 4.119778 1.224786 6.356625 6.530226 4.906955 2.494835 1.477138 2.494920 1.477169 2.894977 0.000000 2.795365 4.768694 2.721051 3.564846 3.714487 1.400143 2.420844 3.823940 4.303870 2.487045 3.777684 0.000000 4.768791 2.795207 4.713766 4.327544 2.420515 2.420815 1.400019 4.303757 3.823892 3.777697 2.487018 2.792984 0.000000 4.189424 4.999702 2.341425 2.392395 2.440763 2.420680 2.793766 4.966744 5.158948 3.769167 4.270864 1.395291 2.416310 0.000000 4.999816 4.189199 3.588020 2.954160 1.413142 2.793770 2.420529 5.158841 4.966681 4.270851 3.769077 2.416312 1.395222 1.393428 0.000000 2.794274 4.768076 7.437300 8.508905 7.912239 3.823914 4.303828 1.400089 2.420883 2.487206 3.777718 4.973202 5.703746 6.219792 6.525072 0.000000 4.768157 2.794223 8.374300 8.855465 7.393535 4.303741 3.823940 2.420842 1.400014 3.777820 2.487131 5.703784 4.973105 6.525104 6.219661 2.792952 0.000000 4.188192 4.998802 8.754823 9.715522 8.857434 4.966588 5.158826 2.420524 2.793721 3.769188 4.270851 6.219661 6.524972 7.387267 7.517457 1.395139 2.416273 0.000000 4.998879 4.188129 9.167254 9.868846 8.630930 5.158758 4.966629 2.793728 2.420476 4.270956 3.769095 6.525036 6.219570 7.517523 7.387156 2.416287 1.395127 1.393512 0.000000 5.088808 6.436486 1.359902 1.233191 2.874608 3.743897 4.251465 6.258744 6.575044 4.939918 5.728602 2.454050 3.760353 1.457948 2.485125 7.426813 7.954534 8.666643 8.897224 0.000000 2.486893 5.721143 2.431033 3.823860 4.598101 2.154643 3.402758 4.155249 4.919683 2.686821 4.647463 1.087261 3.880152 2.160745 3.404443 5.083292 6.301814 6.426080 6.943794 2.668004 0.000000 5.730310 2.506418 5.670371 5.020591 2.632299 3.410255 2.166074 4.935002 4.173270 4.658512 2.705272 3.880663 1.087729 3.397858 2.149971 6.317693 5.102621 6.961551 6.445125 4.632745 4.967838 0.000000 2.520107 5.734831 7.359321 8.644842 8.384766 4.186017 4.945403 2.173296 3.414310 2.718458 4.665206 5.116799 6.328444 6.459115 6.974099 1.086557 3.879269 2.140572 3.391372 7.524334 4.992656 7.056435 0.000000 5.735023 2.520105 8.972215 9.242997 7.496027 4.945395 4.186084 3.414368 2.173313 4.665410 2.718482 6.328549 5.116732 6.974168 6.459007 3.879377 1.086666 3.391449 2.140631 8.428974 7.042144 5.012330 4.965505 0.000000 4.850601 6.064050 9.577196 10.649207 9.905472 5.932357 6.217246 3.404814 3.879877 4.639397 5.357003 7.122972 7.593234 8.345972 8.550262 2.153788 3.400048 1.086157 2.152483 9.577020 7.221748 8.046612 2.458748 4.283858 0.000000 6.064180 4.850659 10.240587 10.897143 9.543360 6.217261 5.932487 3.879955 3.404851 5.357178 4.639418 7.593378 7.122973 8.550408 8.345946 3.400098 2.153885 2.152495 1.086227 9.946025 8.028982 7.241314 4.283812 2.458871 2.478196 0.000000 6.831779 6.049721 3.776389 2.094770 1.010398 4.811841 4.530065 7.257459 7.073839 6.269823 5.818481 4.052907 3.341041 2.666175 2.117265 8.607011 8.295560 9.630622 9.493274 2.544116 4.769050 3.640406 8.988277 8.451674 10.656831 10.435466 0.000000 7.067296 4.893173 5.123806 3.717432 1.011600 4.781301 4.008311 6.909774 6.399300 6.239783 4.985010 4.519137 2.614282 3.348981 2.106349 8.308298 7.445744 9.133140 8.754101 3.886177 5.474171 2.388508 8.883957 7.400450 10.204779 9.595937 1.746057 0.000000 5.714602 8.147522 0.980996 2.389152 4.679841 5.066253 5.871837 7.381269 7.955920 5.944059 7.321329 3.681054 5.583447 3.209168 4.369441 8.356864 9.352096 9.690598 10.134142 1.950753 3.312877 6.494746 8.224129 9.948442 10.489196 11.209943 4.145338 5.675167 0.000000 0.8182932 0.2063060 0.1658615 -10.05047 -9.99661 -9.98815 -9.98107 -9.93648 -9.93532 -9.92966 -9.92876 -9.92698 -9.92347 -9.92296 -9.92253 -9.92192 -9.92063 -9.91935 -1.04908 -0.98579 -0.97664 -0.96258 -0.86471 -0.81588 -0.80290 -0.74898 -0.72050 -0.70481 -0.69866 -0.64748 -0.61436 -0.60671 -0.57948 -0.56611 -0.52985 -0.51663 -0.51263 -0.49050 -0.46616 -0.45972 -0.44207 -0.43845 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10.276436 9.659595 1.784135 0.000000 5.796618 8.333233 0.994442 2.364728 4.777165 5.158852 5.988851 7.487871 8.087174 6.025453 7.471928 3.749766 5.705353 3.251239 4.472762 8.476147 9.505244 9.829827 10.291646 1.956576 3.354503 6.651249 8.275560 10.065040 10.632093 11.378987 4.178814 5.783551 0.000000 0.7844869 0.2020607 0.1606755 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8347 LenP2D= 27663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.54D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -931.179552549156 -931.280417694967 -0.100865145811 -931.378420718851 -0.098003023884 -930.835831788772 0.542588930079 -931.475855938259 -0.640024149488 -931.517228564515 -0.041372626256 -931.519732645142 -0.002504080627 -931.519880097043 -0.000147451900 -931.519894477347 -0.000014380304 -931.519902147219 -0.000007669872 -931.520055219019 -0.000153071800 -931.520055517142 -0.000000298123 -931.520055464027 0.000000053115 -931.520055656693 -0.000000192666 -931.520055674801 -0.000000018108 -931.520055675122 -0.000000000321 -931.520055675246 -0.000000000124 -931.520055675257 -0.000000000010 -931.520055675319 -0.000000000063 -931.520055675 19 9.284984240450e+02 -5.028523179510e+03 1.742563296249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73883697e-01 -3.37670859e-01 -3.32147778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007492203 0.072323816 0.002086157 -0.007259189 -0.069462181 -0.001921388 -0.009476996 0.022511228 -0.011782207 0.039023496 -0.017783786 0.011597571 -0.024731084 0.011334921 -0.003604148 -0.006243351 0.015963237 0.001083749 0.007649680 -0.014150791 -0.000572016 0.002065277 0.007062925 0.000059117 0.002007894 -0.007449608 -0.000107080 0.001490671 -0.044578369 -0.000607601 0.002192514 0.039718649 0.000828006 -0.005031611 0.002486722 -0.000667276 -0.015493656 -0.006083495 -0.000361517 -0.002201002 0.029308472 -0.002033872 0.041403512 -0.046331407 0.002885533 -0.005225593 0.010257069 0.000220960 -0.008387578 -0.009083629 -0.000277134 -0.005538007 0.010772470 0.000319126 -0.008005117 -0.009811736 -0.000271264 -0.017753391 -0.000436250 -0.002231308 -0.000502124 0.003630739 -0.001438827 -0.004446718 -0.004150765 -0.000159046 0.006497652 0.004359766 0.000115270 0.004981884 -0.005727853 -0.000155590 -0.004835514 0.003997544 0.000123169 -0.005525649 -0.002764816 -0.000079913 0.006678817 0.004511571 0.005323533 -0.001418082 -0.004358093 -0.000523146 0.010591061 0.003933654 0.002151141 0.072323816 0.016723084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.546205738457 -931.546245714567 -0.000039976110 -931.546231756446 0.000013958121 -931.546247162202 -0.000015405757 -931.546247739629 -0.000000577426 -931.546247756397 -0.000000016768 -931.546247773851 -0.000000017454 -931.546247774147 -0.000000000296 -931.546247774168 -0.000000000021 -931.546247774221 -0.000000000053 -931.546247774 10 9.271874545406e+02 -4.985877429055e+03 1.722016925348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823434 -18.782170 -18.768145 -18.755761 -14.035206 -10.054560 -10.004341 -9.994183 -9.992302 -9.947185 -9.945470 -9.938500 -9.937630 -9.933261 -9.931190 -9.930722 -9.930438 -9.929853 -9.926981 -9.924828 -1.031414 -0.961470 -0.949138 -0.948642 -0.875727 -0.808698 -0.796899 -0.741950 -0.716287 -0.703418 -0.694913 -0.642529 -0.614383 -0.601777 -0.575119 -0.562578 -0.527760 -0.517026 -0.512383 -0.492993 -0.463186 -0.461563 -0.443992 -0.434576 -0.418456 -0.416082 -0.405706 -0.399338 -0.397944 -0.393487 -0.389810 -0.379020 -0.368167 -0.362350 -0.357543 -0.351146 -0.336500 -0.332544 -0.331810 -0.315738 -0.293762 -0.287551 -0.257743 -0.253404 -0.250534 -0.246069 -0.222910 -0.210113 -0.209530 -0.140094 -0.109198 -0.078543 -0.050640 -0.034832 0.003120 0.023099 0.029300 0.053948 0.089882 0.092143 0.107429 0.114085 0.118493 0.124407 0.137013 0.142322 0.146601 0.154237 0.160580 0.166189 0.180119 0.192709 0.194526 0.200936 0.210690 0.223086 0.229252 0.233819 0.238201 0.250281 0.251776 0.262126 0.269881 0.272059 0.277875 0.284439 0.295433 0.304498 0.307912 0.309284 0.324888 0.330317 0.332165 0.334573 0.350203 0.351904 0.355403 0.356629 0.359971 0.364471 0.372482 0.380037 0.380370 0.389819 0.394672 0.403512 0.411576 0.416348 0.432326 0.440602 0.445555 0.446718 0.460139 0.461986 0.485429 0.488677 0.500360 0.505301 0.509312 0.522895 0.528975 0.542483 0.550037 0.564837 0.591471 0.592382 0.599115 0.606486 0.617053 0.639700 0.647426 0.662397 0.675472 0.682399 0.703688 0.750332 0.757686 0.768831 0.782050 0.782209 0.786902 0.805618 0.826821 0.827158 0.853697 0.885276 0.890373 0.914764 0.923996 0.947263 0.951851 0.971097 0.989143 0.995193 1.006892 1.018997 1.038983 1.057781 1.073181 1.092173 1.107574 1.125427 1.138117 1.154765 1.170840 1.200989 1.223129 1.252645 1.268188 1.293966 1.355715 1.394277 1.447663 1.468461 1.586516 1.639521 1.712971 1.722654 22.213228 22.414800 22.460522 22.509793 22.559799 22.570925 22.590669 22.626851 22.649716 22.695987 22.709680 22.719824 22.736817 22.771867 22.787390 31.474982 41.450156 41.526891 41.531207 41.562269 29.116021 29.117300 29.117040 29.117183 22.045510 15.956613 15.954123 15.954262 15.955901 15.952987 15.952016 15.952001 15.952133 15.952483 15.955474 15.951416 15.955584 15.952595 15.953854 15.953787 2.496078 2.600507 2.810408 2.595625 1.889587 1.603757 1.558913 1.648603 1.652396 1.695291 1.723850 1.744064 1.704452 1.656173 1.568876 1.632746 1.536920 1.697379 1.256532 1.539698 1.665874 1.608096 1.893840 1.509088 1.368681 1.799144 1.392796 1.188309 1.349522 1.672562 1.669919 1.941762 2.214956 1.236609 1.534813 2.200291 1.541287 1.185859 1.636038 1.700999 1.671116 2.216468 1.429802 2.484234 1.390800 1.318366 2.361448 2.378613 1.602293 1.878768 1.737885 1.740414 1.534484 1.790374 1.953426 1.939359 1.591189 1.333270 1.926162 1.439763 1.505087 1.777096 1.198030 1.515150 2.080730 1.579136 2.156650 1.680814 1.661367 1.446987 1.840804 1.265432 1.654376 1.490682 1.331597 1.646122 1.957050 1.232849 0.946973 1.255113 1.859382 1.780038 2.099787 1.345253 1.898244 1.325660 1.985780 1.914826 1.329894 2.014373 2.076317 1.377096 1.978446 1.976451 2.187404 1.734436 1.481182 2.162336 1.495042 1.527089 1.651059 1.462306 2.066925 2.079584 1.995513 2.233061 1.567300 2.019564 2.336249 2.546293 1.912629 1.516215 1.546162 2.678350 2.312904 1.596365 3.289718 2.167363 2.341473 1.832365 2.214068 2.445549 1.597299 2.174359 1.719341 2.732914 2.270105 3.123535 3.095013 3.027146 2.646162 2.310561 3.049750 2.620118 2.687585 2.454900 2.651385 2.466401 2.593667 2.606978 2.277162 2.696521 2.632244 2.534166 2.719286 2.637001 2.633011 2.753308 2.908325 2.816828 2.858355 2.604432 2.923514 2.776366 2.848876 2.747407 2.955772 2.787765 2.839346 2.839285 2.997548 3.061144 2.690108 3.102285 2.950684 2.863530 3.091741 3.083580 2.799986 2.770105 2.881792 3.176276 3.337021 2.919775 4.847291 5.152656 5.182025 5.230487 57.416428 57.409178 57.411893 57.405803 57.402426 57.409316 57.412446 57.408415 57.401801 57.394551 57.399985 57.391713 57.399823 57.382739 57.383747 80.071588 105.853180 105.843716 105.843130 105.840967 9.271874545406D+02 PT2293.200S 2017-06-13T09:40:57.000+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 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.174991 -0.167640 -0.404847 -0.261325 -0.690260 0.253432 0.322197 0.278602 0.261765 -0.224825 -0.225425 -0.488698 -0.605215 0.141395 0.372254 -0.380496 -0.378019 -0.229244 -0.230470 0.093401 0.316657 0.286665 0.292842 0.290512 0.244849 0.244525 0.357705 0.315311 0.389341 0.00000 -10.05456 -10.00434 -9.99418 -9.99230 -9.94719 -9.94547 -9.93850 -9.93763 -9.93326 -9.93119 -9.93072 -9.93044 -9.92985 -9.92698 -9.92483 -1.03141 -0.96147 -0.94914 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85915 0.97583 0.86855 1.34314 1.05112 0.96648 0.43266 0.21641 0.35626 1.13254 0.85914 0.97672 0.86768 1.34607 1.05664 0.95775 0.42930 0.21526 0.35178 1.13235 0.85939 0.95299 0.89217 1.13058 1.04717 1.27178 0.34868 0.27769 0.51247 1.13250 0.85921 0.96814 0.87090 1.11258 1.22441 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0.21342 1.17439 0.81396 0.75589 0.56375 0.91324 0.96838 0.72652 0.04550 0.19693 0.21350 1.17443 0.81410 0.75801 0.54123 0.93995 0.92460 0.73244 0.09597 0.00755 0.23738 1.17442 0.81411 0.75708 0.54033 0.94502 0.91738 0.73798 0.13216 -0.02871 0.23833 1.17462 0.81382 0.80237 0.24045 0.91990 0.79269 0.73246 0.13896 0.07615 0.17397 0.50504 0.17103 0.50768 0.20502 0.50937 0.19801 0.51005 0.20061 0.51484 0.24485 0.51487 0.24468 0.46707 0.15221 0.49303 0.18653 0.47056 0.13772 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.202136 -0.192884 -0.425269 -0.305956 -0.668188 0.295830 0.336037 0.276591 0.262794 -0.219529 -0.227587 -0.488051 -0.607306 0.098267 0.367550 -0.375791 -0.372067 -0.225670 -0.228109 0.134621 0.323937 0.287301 0.292619 0.289341 0.240316 0.240456 0.380718 0.320442 0.391723 0.00000 1.67607038e-01 -5.28776991e-01 -6.72708372e-04 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AuxInfo=1/0/N:18,19,16,17,12,13,8,9,6,7,14,15,10,11,20,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:29O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s8;s1s6s8;s2s7s9;s6;s7;s12;s5s13s14;s8;s9;s16;s17s18;s3s4s14;s12;s13;s16;s17;s18;s19;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000078544 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,8,9,6,7,14,15,10,11,20,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:29O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s8;s1s6s8;s2s7s9;s6;s7;s12;s5s13s14;s8;s9;s16;s17s18;s3s4s14;s12;s13;s16;s17;s18;s19;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9001.inp" -scrdir="/scratch/" chk=000078544-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 000078544 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 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 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| 0.000304 0.000093 0.007518 0.001494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.1267604032 218 516 218 69 69 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:18,19,16,17,12,13,8,9,6,7,14,15,10,11,20,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:29O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s8;s1s6s8;s2s7s9;s6;s7;s12;s5s13s14;s8;s9;s16;s17s18;s3s4s14;s12;s13;s16;s17;s18;s19;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532166 0.000000 4.874951 7.415494 0.000000 6.448974 7.186182 2.313971 0.000000 6.485520 5.089885 4.282417 2.681086 0.000000 2.413057 3.710783 4.168108 4.902916 4.244660 0.000000 3.711044 2.416819 5.043459 5.157268 3.713458 1.435060 0.000000 2.415781 3.702810 6.497941 7.449323 6.560477 2.547508 2.924837 0.000000 3.708181 2.415904 7.096167 7.627507 6.241106 2.928324 2.558197 1.427014 0.000000 1.274966 4.257262 5.042437 6.192120 5.727404 1.482792 2.547238 1.500415 2.554870 0.000000 4.260258 1.271916 6.513903 6.630291 4.923591 2.556232 1.501991 2.543917 1.492410 2.985376 0.000000 2.860565 4.861739 2.759717 3.696528 3.736275 1.409153 2.445525 3.844098 4.337437 2.502283 3.832090 0.000000 4.873255 2.828481 4.869567 4.361832 2.430317 2.461275 1.399685 4.324353 3.832440 3.825835 2.494440 2.820138 0.000000 4.273521 5.103494 2.402064 2.441510 2.462805 2.466389 2.841896 5.013850 5.216406 3.814006 4.343677 1.413044 2.468573 0.000000 5.136126 4.257133 3.742115 2.938418 1.372321 2.872408 2.466448 5.226018 5.024564 4.355113 3.825273 2.473822 1.428652 1.449647 0.000000 2.841939 4.871524 7.507871 8.690613 7.957223 3.840339 4.340852 1.416057 2.456397 2.512357 3.833259 5.011732 5.740404 6.283381 6.610877 0.000000 4.876416 2.851685 8.514225 8.991715 7.430515 4.346400 3.855668 2.461051 1.418083 3.847228 2.508175 5.755494 5.000343 6.602464 6.293887 2.829153 0.000000 4.251079 5.094851 8.851909 9.899870 8.910744 4.998714 5.203670 2.451211 2.831699 3.813583 4.323903 6.271200 6.568743 7.465060 7.610883 1.409460 2.447724 0.000000 5.094483 4.259466 9.298070 10.034489 8.680424 5.203246 5.009308 2.836694 2.451118 4.336851 3.806632 6.584374 6.258814 7.602655 7.475677 2.450676 1.408298 1.418674 0.000000 5.193576 6.546251 1.394439 1.269884 2.897111 3.811788 4.314092 6.332714 6.654274 5.009480 5.815820 2.508965 3.817875 1.472200 2.525618 7.520395 8.052103 8.772264 9.006512 0.000000 2.522568 5.823891 2.390302 3.994745 4.628625 2.157738 3.433611 4.176227 4.959679 2.688995 4.709988 1.093674 3.913759 2.172391 3.466016 5.121833 6.358428 6.478403 7.007051 2.725256 0.000000 5.823800 2.460114 5.866106 5.063787 2.688895 3.442048 2.146249 4.925689 4.138135 4.691880 2.656954 3.915639 1.095865 3.472388 2.197764 6.320749 5.079959 6.964759 6.436202 4.716941 5.009142 0.000000 2.479369 5.822903 7.347299 8.788579 8.384388 4.148729 4.944306 2.158131 3.436384 2.677914 4.699552 5.100230 6.326026 6.465942 7.014454 1.094482 3.923337 2.191893 3.453681 7.562756 4.973481 7.029722 0.000000 5.830678 2.498419 9.087385 9.310448 7.478439 4.955904 4.170739 3.441460 2.162195 4.714632 2.680441 6.341659 5.091532 7.007327 6.476903 3.923432 1.094574 3.450624 2.189580 8.478342 7.065003 4.932728 5.017387 0.000000 4.905502 6.167302 9.670644 10.850908 9.968056 5.970780 6.271279 3.442785 3.927011 4.686048 5.419177 7.182227 7.646261 8.430821 8.653366 2.174608 3.438855 1.095314 2.182188 9.691182 7.281164 8.059170 2.531423 4.358188 0.000000 6.165654 4.918814 10.384960 11.067060 9.600856 6.272022 5.983956 3.931820 3.443665 5.431918 4.681483 7.661883 7.170616 8.645194 8.441496 3.441579 2.174442 2.182705 1.095133 10.063836 8.101213 7.238818 4.361195 2.529710 2.511894 0.000000 6.887602 6.086577 3.874961 1.884410 1.028150 4.823300 4.530254 7.267074 7.086525 6.284005 5.836392 4.038613 3.351658 2.637276 2.067548 8.633345 8.330403 9.670405 9.536938 2.501194 4.758447 3.711083 8.961868 8.438259 10.704388 10.489595 0.000000 7.178178 4.910599 5.299685 3.617613 1.017581 4.833085 4.026334 6.948354 6.425512 6.298691 5.003681 4.552448 2.632923 3.385621 2.081017 8.363334 7.488874 9.195542 8.810188 3.914574 5.514937 2.454839 8.896805 7.387282 10.276436 9.659594 1.784135 0.000000 5.796618 8.333233 0.994442 2.364729 4.777165 5.158852 5.988851 7.487871 8.087174 6.025453 7.471928 3.749766 5.705353 3.251239 4.472762 8.476146 9.505244 9.829827 10.291646 1.956577 3.354503 6.651249 8.275559 10.065040 10.632092 11.378986 4.178814 5.783550 0.000000 C15H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:18,19,16,17,12,13,8,9,6,7,14,15,10,11,20,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:29O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s8;s1s6s8;s2s7s9;s6;s7;s12;s5s13s14;s8;s9;s16;s17s18;s3s4s14;s12;s13;s16;s17;s18;s19;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7844869 0.2020607 0.1606755 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= 9591 NPrTT= 50533 LenC2= 8347 LenP2D= 27663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.54D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -931.210416986417 -931.205617621400 0.004799365017 -930.741557530225 0.464060091175 -931.322691910612 -0.581134380387 -931.444196370133 -0.121504459521 -931.446016628059 -0.001820257927 -931.517003502122 -0.070986874062 -931.543273845659 -0.026270343537 -931.545601285757 -0.002327440098 -931.546028985662 -0.000427699904 -931.546065128774 -0.000036143113 -931.546068331360 -0.000003202586 -931.546069943944 -0.000001612584 -931.546243523167 -0.000173579223 -931.546243772453 -0.000000249285 -931.546243699848 0.000000072604 -931.546243950391 -0.000000250542 -931.546243963838 -0.000000013448 -931.546243964627 -0.000000000789 -931.546243964891 -0.000000000264 -931.546243964911 -0.000000000020 -931.546243964898 0.000000000013 -931.546243965 22 9.271874684352e+02 -4.985877352589e+03 1.722016879785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184697. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.14D-14 1.11D-09 XBig12= 1.09D+03 1.76D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.14D-14 1.11D-09 XBig12= 3.71D+02 2.95D+00. 87 vectors produced by pass 2 Test12= 1.14D-14 1.11D-09 XBig12= 1.66D+00 1.58D-01. 87 vectors produced by pass 3 Test12= 1.14D-14 1.11D-09 XBig12= 1.96D-03 6.06D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.11D-09 XBig12= 6.01D-07 9.76D-05. 20 vectors produced by pass 5 Test12= 1.14D-14 1.11D-09 XBig12= 2.57D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.11D-09 XBig12= 7.33D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.176 16.933 215.107 -0.003 0.000 68.081 647.426 80.877 619.437 -0.076 0.028 103.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2097.600S 2017-06-13T09:49:46.000+02:00 -18.82343 -18.78217 -18.76814 -18.75576 -14.03521 -10.05456 -10.00434 -9.99418 -9.99230 -9.94719 -9.94547 -9.93850 -9.93763 -9.93326 -9.93119 -9.93072 -9.93044 -9.92985 -9.92698 -9.92483 -1.03141 -0.96147 -0.94914 -0.94864 -0.87573 -0.80870 -0.79690 -0.74195 -0.71629 -0.70342 -0.69491 -0.64253 -0.61438 -0.60178 -0.57512 -0.56258 -0.52776 -0.51703 -0.51238 -0.49299 -0.46319 -0.46156 -0.44399 -0.43458 -0.41846 -0.41608 -0.40571 -0.39934 -0.39794 -0.39349 -0.38981 -0.37902 -0.36817 -0.36235 -0.35754 -0.35115 -0.33650 -0.33254 -0.33181 -0.31574 -0.29376 -0.28755 -0.25774 -0.25340 -0.25053 -0.24607 -0.22291 -0.21011 -0.20953 -0.14009 -0.10920 -0.07854 -0.05064 -0.03483 0.00312 0.02310 0.02930 0.05395 0.08988 0.09214 0.10743 0.11408 0.11849 0.12441 0.13701 0.14232 0.14660 0.15424 0.16058 0.16619 0.18012 0.19271 0.19452 0.20094 0.21069 0.22309 0.22925 0.23381 0.23820 0.25028 0.25178 0.26213 0.26988 0.27206 0.27788 0.28444 0.29543 0.30450 0.30791 0.30928 0.32489 0.33032 0.33217 0.33457 0.35020 0.35190 0.35540 0.35663 0.35997 0.36447 0.37248 0.38004 0.38037 0.38982 0.39467 0.40351 0.41158 0.41635 0.43233 0.44060 0.44556 0.44672 0.46014 0.46199 0.48543 0.48868 0.50036 0.50530 0.50931 0.52290 0.52898 0.54248 0.55004 0.56484 0.59147 0.59238 0.59912 0.60649 0.61705 0.63970 0.64743 0.66240 0.67547 0.68240 0.70369 0.75033 0.75768 0.76883 0.78205 0.78221 0.78690 0.80562 0.82682 0.82716 0.85370 0.88528 0.89037 0.91476 0.92400 0.94727 0.95185 0.97110 0.98914 0.99519 1.00689 1.01899 1.03898 1.05778 1.07318 1.09217 1.10757 1.12542 1.13812 1.15477 1.17084 1.20099 1.22313 1.25265 1.26819 1.29396 1.35571 1.39428 1.44767 1.46846 1.58652 1.63952 1.71297 1.72265 22.21323 22.41480 22.46052 22.50979 22.55980 22.57093 22.59067 22.62685 22.64972 22.69599 22.70968 22.71982 22.73682 22.77187 22.78739 31.47498 41.45016 41.52689 41.53121 41.56227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.202138 -0.192885 -0.425269 -0.305952 -0.668191 0.295829 0.336039 0.276585 0.262806 -0.219537 -0.227593 -0.488037 -0.607292 0.098241 0.367564 -0.375785 -0.372064 -0.225669 -0.228111 0.134621 0.323932 0.287297 0.292617 0.289339 0.240315 0.240456 0.380718 0.320441 0.391724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.202138 -0.192885 -0.033545 -0.305952 0.032969 0.295829 0.336039 0.276585 0.262806 -0.219537 -0.227593 -0.164105 -0.319996 0.098241 0.367564 -0.083168 -0.082725 0.014646 0.012345 0.134621 0.00000 1.64455927e-01 5.29765189e-01 2.06313960e-03 3.35175584e+02 1.69333704e+01 2.15107089e+02 -3.49257969e-03 2.72953464e-04 6.80808028e+01 -10.4840 -3.9205 -0.0011 0.0006 0.0007 5.3647 40.7616 54.2634 92.8883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7570 54.2618 92.8882 121.2125 131.9918 132.3866 184.3508 212.9756 230.3206 277.6715 298.1437 312.7214 339.3325 371.9941 408.9936 416.0308 442.5481 451.4008 458.0126 480.4175 497.0877 531.4557 571.4896 589.1216 604.2800 627.5176 658.4077 671.4411 681.6446 712.4494 721.3783 729.9782 746.6647 757.4643 795.5397 809.2349 862.6310 866.9032 922.1376 952.2128 952.4079 991.0058 999.6532 1004.8342 1016.6041 1033.8017 1072.1577 1075.1735 1105.6550 1144.2331 1169.6208 1182.3547 1224.7822 1259.7837 1273.9883 1288.3419 1326.4870 1360.6219 1394.1797 1407.1055 1438.8719 1459.7566 1468.8937 1490.6900 1526.3482 1539.7082 1555.5533 1574.4878 1595.3061 1607.3011 1629.4858 1645.6442 3136.6449 3141.1770 3151.5104 3162.4350 3171.7634 3174.1123 3392.8957 3535.9791 3637.5649 7.8103 7.1008 11.9442 4.9679 6.9633 7.3016 6.0032 5.2933 6.2102 7.2736 8.1951 5.9406 5.2423 10.9590 6.8817 3.4426 3.7817 3.5393 11.5483 8.2005 4.7516 1.1503 2.3070 1.7419 7.3184 5.4892 5.7315 4.6969 6.2222 6.4320 4.5773 2.4819 1.4504 5.7741 2.3341 1.8145 6.8841 2.1780 1.4756 2.0807 4.8966 1.5934 1.4033 5.1357 1.3819 1.9831 1.5889 3.5722 1.9689 1.8481 1.1966 1.9875 1.8885 1.3908 2.5808 2.3012 3.8649 4.9006 9.4087 6.4902 2.6920 6.3978 2.6890 3.6795 5.9181 7.5051 6.6068 5.0870 8.5475 5.8496 1.7406 6.6560 1.0863 1.0915 1.0901 1.0946 1.1002 1.0920 1.0566 1.0642 1.0945 0.0076 0.0123 0.0607 0.0430 0.0715 0.0754 0.1202 0.1415 0.1941 0.3304 0.4292 0.3423 0.3556 0.8935 0.6782 0.3511 0.4364 0.4249 1.4273 1.1151 0.6918 0.1914 0.4439 0.3562 1.5745 1.2735 1.4639 1.2476 1.7034 1.9236 1.4034 0.7792 0.4764 1.9519 0.8703 0.7001 3.0182 0.9644 0.7393 1.1115 2.6169 0.9220 0.8262 3.0552 0.8415 1.2487 1.0761 2.4330 1.4181 1.4256 0.9645 1.6370 1.6691 1.3005 2.4679 2.2505 4.0067 5.3453 10.7750 7.5712 3.2837 8.0323 3.4183 4.8175 8.1234 10.4830 9.4192 7.4301 12.8168 8.9036 2.7230 10.6203 6.2967 6.3457 6.3793 6.4498 6.5211 6.4823 7.1664 7.8396 8.5326 4.4996 0.5349 3.4510 0.0089 0.0175 0.2206 1.3001 0.0156 1.5463 0.1366 0.5500 6.9533 6.9647 21.8923 6.2276 18.6868 1.4387 12.5788 4.8430 10.2797 12.6922 63.2746 44.3004 116.5698 21.2864 32.9010 1.4587 43.8142 6.3224 2.0434 0.4896 85.0275 66.2865 11.9759 71.8392 40.2632 4.4545 1.1234 14.2113 16.3960 46.2043 4.4687 8.2527 227.2643 0.2093 2.1426 12.1193 67.2958 76.6306 122.4255 24.6397 14.6601 1.5523 4.5580 325.3365 80.2305 303.1433 193.0523 6.7315 33.9790 1.8282 31.2765 11.6215 39.0661 134.7986 206.2572 98.5870 316.7146 6.7209 71.0705 65.4780 373.0232 3.9237 4.5445 6.2397 1.5428 33.3367 4.3148 237.2323 73.8719 62.7761 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.34 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