Gaussian 09 GINC-KIMIK2067 CBGUSER 000286270 EM64L-G09RevD.01 27-Mar-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 222.1326999999999 0 1 AuxInfo=1/0/N:17,13,11,12,8,9,14,16,6,10,15,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:26OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s1s5s6;s6;s6;s2s5;s8;s9;s11s12;s10;s1s3s14;s2s4;s16;s8;s9;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29937.inp" -scrdir="/scratch/" chk=000286270.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286270 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 16 16 16 16 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 14 14 16 17 17 17 7 15 10 16 15 16 7 10 7 8 9 11 18 12 19 14 13 20 13 21 22 15 23 17 24 25 26 1.3515 1.4972 1.3575 1.4428 1.1922 1.1893 1.3325 1.3946 1.471 1.4063 1.4074 1.3965 1.0947 1.3948 1.0947 1.3727 1.3989 1.0895 1.4002 1.0896 1.0906 1.4225 1.0902 1.4804 1.1048 1.1054 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 7 7 7 8 1 1 5 6 6 11 6 6 12 2 2 5 8 8 13 9 9 13 11 11 12 10 10 15 1 1 3 2 2 4 16 16 16 24 24 25 1 2 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 17 17 17 15 16 10 8 9 9 5 6 6 11 18 18 12 19 19 5 14 14 13 20 20 13 21 21 12 22 22 15 23 23 3 14 14 4 17 17 24 25 26 25 26 26 121.9697 123.5293 117.7031 120.0244 119.7293 120.2458 122.6713 113.8188 123.5087 119.5624 119.9024 120.5349 119.6869 119.5878 120.7251 116.6193 119.0798 124.1347 120.1623 119.7863 120.0513 120.0611 119.8867 120.0522 120.2812 119.8896 119.8291 119.9886 122.2243 117.7869 109.8509 113.5127 136.6362 121.034 105.6236 133.146 110.6319 112.5776 111.2688 106.4976 107.5781 108.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 16 16 10 10 10 10 7 7 8 8 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 2 2 5 5 8 8 20 20 9 9 21 21 10 10 23 23 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 7 7 15 15 10 10 16 16 7 7 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 5 6 3 14 5 14 4 17 1 6 2 14 1 5 1 5 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 15 23 15 23 12 22 12 22 11 22 11 22 1 3 1 3 24 25 26 24 25 26 0.2618 179.8797 -179.3296 0.8173 29.9905 -154.5001 30.9642 -153.4933 -1.3697 179.0494 176.7047 1.4466 171.6661 -8.7196 -8.0619 171.5525 -179.9398 -0.1125 -0.2133 179.614 179.9709 0.134 0.2435 -179.5933 0.0586 179.9418 -179.7675 0.1156 -0.1187 179.9809 179.7162 -0.1842 -175.4869 4.6983 -0.3379 179.8473 0.0656 179.9833 -179.8172 0.1005 -0.0352 -179.953 179.865 -0.0527 -0.7467 179.4545 179.0763 -0.7225 98.5597 -20.4642 -141.9124 -86.6772 154.2989 32.8507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6445 LenP2D= 21464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.03D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00535 0.01127 0.01279 0.01724 0.01748 0.02014 0.02060 0.02065 0.02076 0.02095 0.02104 0.02111 0.02120 0.02127 0.02191 0.02342 0.02929 0.03766 0.04404 0.05138 0.07297 0.07493 0.13330 0.15482 0.15968 0.15999 0.16000 0.16001 0.16003 0.16045 0.16274 0.16661 0.21970 0.22000 0.22058 0.23503 0.23623 0.23995 0.24764 0.25023 0.25159 0.25200 0.26580 0.27915 0.31401 0.32036 0.33102 0.33203 0.33430 0.34277 0.34289 0.34754 0.34799 0.34861 0.34894 0.35026 0.35738 0.40492 0.41227 0.41690 0.42395 0.44884 0.45551 0.45835 0.46904 0.48325 0.50045 0.52637 0.57654 0.96749 1.05473 RFO step: Lambda=-4.08815694D-07. 1 2 3 0.00223550 0.00000308 0.00000000 0.00000268 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.62677 2.85257 2.65439 2.73877 2.33837 2.33548 2.51406 2.60194 2.77913 2.68808 2.68712 2.66051 2.06730 2.66278 2.06693 2.61932 2.67696 2.06932 2.67507 2.06928 2.07051 2.72977 2.06062 2.84716 2.08758 2.08365 2.07735 2.11177 2.09797 2.04779 2.07949 2.10901 2.09468 2.15512 1.99847 2.12958 2.09157 2.07066 2.12093 2.08999 2.08238 2.11081 2.03132 2.06195 2.18753 2.09651 2.09188 2.09479 2.09773 2.09063 2.09482 2.09588 2.09373 2.09358 2.09407 2.12291 2.06620 2.02707 1.96963 2.28644 2.14273 1.89342 2.24649 1.91017 1.92587 1.91825 1.87163 1.91108 1.92622 0.00062 3.13639 -3.12860 0.02203 0.88207 -2.32978 0.29656 -2.87744 -0.02279 3.12506 3.08782 0.02218 3.09548 -0.05185 -0.04210 3.09375 -3.14025 -0.00489 -0.00264 3.13272 3.14049 -0.00122 0.00295 -3.13877 0.00037 3.13883 -3.13480 0.00366 -0.00099 3.14099 3.14072 -0.00048 -3.06246 0.07514 0.00197 3.13957 0.00158 3.14092 -3.13687 0.00246 -0.00127 -3.14061 3.13993 0.00059 -0.02268 3.12967 3.12278 -0.00806 1.23520 -0.82042 -2.94863 -1.94132 2.28626 0.15804 -0.00018 0.00014 -0.00004 -0.00018 -0.00017 0.00022 0.00009 0.00004 0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00006 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00006 0.00001 0.00004 0.00003 -0.00007 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00018 0.00058 0.00023 -0.00078 -0.00026 0.00013 0.00011 -0.00016 0.00005 0.00001 0.00006 0.00007 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00015 0.00001 0.00011 -0.00010 0.00005 0.00009 0.00022 0.00036 -0.00008 -0.00010 0.00012 -0.00002 -0.00007 0.00026 -0.00018 0.00003 0.00007 -0.00009 0.00000 -0.00003 0.00002 -0.00009 -0.00020 0.00024 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00003 0.00013 -0.00033 0.00020 0.00034 0.00031 -0.00066 0.00008 0.00013 -0.00002 0.00026 -0.00001 -0.00044 0.00058 0.00024 0.00053 -0.00050 -0.00157 -0.00241 0.00059 0.00016 -0.00050 -0.00014 -0.00051 0.00042 -0.00083 -0.00116 -0.00077 -0.00110 0.00019 0.00011 0.00013 0.00005 -0.00022 -0.00009 -0.00016 -0.00002 -0.00003 -0.00011 0.00006 -0.00002 0.00009 0.00004 -0.00005 -0.00010 0.00053 0.00024 -0.00040 -0.00069 -0.00004 -0.00002 0.00003 0.00005 0.00001 -0.00001 0.00006 0.00004 0.00042 -0.00080 0.00070 -0.00052 -0.00050 -0.00095 -0.00047 -0.00093 -0.00138 -0.00091 -0.00037 0.00027 -0.00011 -0.00035 -0.00010 0.00018 0.00014 0.00015 0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 0.00007 0.00002 -0.00010 -0.00001 0.00020 -0.00022 0.00012 -0.00016 0.00004 0.00023 -0.00009 -0.00014 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00007 0.00003 -0.00010 0.00002 -0.00011 0.00008 0.00003 0.00002 -0.00004 0.00011 -0.00001 -0.00021 -0.00023 0.00022 0.00012 0.00021 -0.00009 -0.00051 -0.00006 0.00076 0.00098 -0.00002 0.00016 -0.00013 0.00020 0.00014 -0.00010 -0.00050 -0.00080 -0.00048 -0.00079 0.00003 -0.00001 0.00002 -0.00002 0.00013 0.00011 0.00015 0.00012 -0.00016 -0.00009 -0.00011 -0.00005 -0.00018 -0.00009 -0.00015 -0.00006 -0.00001 0.00013 0.00024 0.00037 0.00012 0.00005 0.00006 -0.00002 0.00004 0.00012 -0.00005 0.00003 -0.00014 0.00039 -0.00028 0.00025 -0.00262 -0.00240 -0.00241 -0.00242 -0.00221 -0.00222 -0.00055 0.00085 0.00012 -0.00114 -0.00036 0.00031 0.00025 -0.00001 0.00008 -0.00002 0.00003 0.00009 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00006 0.00002 0.00001 0.00015 0.00002 0.00017 -0.00003 0.00007 -0.00001 0.00020 0.00056 -0.00030 0.00002 -0.00004 0.00002 0.00015 0.00017 -0.00032 -0.00001 0.00011 -0.00010 0.00000 -0.00003 0.00003 -0.00011 -0.00021 0.00028 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00009 -0.00003 -0.00007 0.00015 -0.00043 0.00029 0.00037 0.00033 -0.00071 0.00019 0.00013 -0.00023 0.00003 0.00021 -0.00032 0.00079 0.00014 0.00002 -0.00057 -0.00082 -0.00143 0.00057 0.00032 -0.00063 0.00006 -0.00037 0.00032 -0.00133 -0.00196 -0.00126 -0.00189 0.00022 0.00010 0.00015 0.00003 -0.00009 0.00002 -0.00001 0.00009 -0.00018 -0.00019 -0.00006 -0.00007 -0.00009 -0.00004 -0.00020 -0.00015 0.00052 0.00037 -0.00017 -0.00032 0.00008 0.00002 0.00009 0.00003 0.00006 0.00012 0.00001 0.00007 0.00028 -0.00042 0.00042 -0.00027 -0.00312 -0.00335 -0.00289 -0.00336 -0.00359 -0.00313 2.62622 2.85342 2.65451 2.73763 2.33801 2.33579 2.51431 2.60193 2.77921 2.68806 2.68715 2.66060 2.06729 2.66278 2.06694 2.61927 2.67697 2.06933 2.67513 2.06929 2.07052 2.72992 2.06064 2.84733 2.08755 2.08372 2.07734 2.11197 2.09853 2.04750 2.07951 2.10897 2.09470 2.15527 1.99864 2.12925 2.09156 2.07078 2.12083 2.09000 2.08235 2.11084 2.03121 2.06174 2.18781 2.09651 2.09183 2.09484 2.09773 2.09064 2.09482 2.09587 2.09377 2.09355 2.09417 2.12288 2.06613 2.02723 1.96920 2.28672 2.14310 1.89375 2.24578 1.91036 1.92599 1.91802 1.87166 1.91129 1.92590 0.00141 3.13653 -3.12858 0.02146 0.88125 -2.33121 0.29713 -2.87711 -0.02342 3.12512 3.08746 0.02250 3.09415 -0.05381 -0.04336 3.09187 -3.14003 -0.00479 -0.00249 3.13275 3.14041 -0.00120 0.00293 -3.13867 0.00019 3.13864 -3.13486 0.00359 -0.00109 3.14095 3.14052 -0.00063 -3.06194 0.07551 0.00180 3.13925 0.00166 3.14094 -3.13678 0.00250 -0.00121 -3.14049 3.13994 0.00066 -0.02240 3.12925 3.12320 -0.00833 1.23208 -0.82376 -2.95152 -1.94467 2.28267 0.15491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000042 0.008297 0.002236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.658155e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 14 14 16 17 17 17 7 15 10 16 15 16 7 10 7 8 9 11 18 12 19 14 13 20 13 21 22 15 23 17 24 25 26 1.39 1.5095 1.4046 1.4493 1.2374 1.2359 1.3304 1.3769 1.4707 1.4225 1.422 1.4079 1.094 1.4091 1.0938 1.3861 1.4166 1.095 1.4156 1.095 1.0957 1.4445 1.0904 1.5067 1.1047 1.1026 1.0993 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 7 10 7 7 7 8 1 1 5 6 6 11 6 6 12 2 2 5 8 8 13 9 9 13 11 11 12 10 10 15 1 1 3 2 2 4 16 16 16 24 24 25 1 2 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 17 17 17 15 16 10 8 9 9 5 6 6 11 18 18 12 19 19 5 14 14 13 20 20 13 21 21 12 22 22 15 23 23 3 14 14 4 17 17 24 25 26 25 26 26 120.9954 120.2049 117.3299 119.146 120.8372 120.0164 123.4794 114.504 122.0158 119.8383 118.6404 121.5203 119.7478 119.3118 120.9404 116.3858 118.1409 125.3363 120.1212 119.856 120.0225 120.1912 119.7843 120.0245 120.0848 119.962 119.953 119.9815 121.6336 118.3845 116.1428 112.8514 131.0032 122.7695 108.4852 128.7146 109.4449 110.344 109.9074 107.2365 109.497 110.3641 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 7 7 16 16 10 10 10 10 7 7 8 8 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 2 2 5 5 8 8 20 20 9 9 21 21 10 10 23 23 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 7 7 15 15 10 10 16 16 7 7 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 5 6 3 14 5 14 4 17 1 6 2 14 1 5 1 5 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 15 23 15 23 12 22 12 22 11 22 11 22 1 3 1 3 24 25 26 24 25 0.0356 179.7016 -179.2556 1.2623 50.5386 -133.4868 16.9917 -164.8649 -1.3057 179.0527 176.9192 1.2709 177.3579 -2.9706 -2.4124 177.2591 -179.9233 -0.2803 -0.1511 179.4919 179.9371 -0.0698 0.1687 -179.8382 0.0215 179.8419 -179.6109 0.2095 -0.057 179.9656 179.95 -0.0274 -175.4661 4.305 0.1127 179.8839 0.0905 179.9613 -179.7297 0.1412 -0.0726 -179.9434 179.9048 0.0339 -1.2994 179.3167 178.9221 -0.4618 70.7716 -47.0064 -168.9442 -111.2293 130.9928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:17,13,11,12,8,9,14,16,6,10,15,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:26OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s1s5s6;s6;s6;s2s5;s8;s9;s11s12;s10;s1s3s14;s2s4;s16;s8;s9;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066714 0.000000 2.208018 4.764867 0.000000 5.011925 2.294661 6.250571 0.000000 2.355057 2.341824 4.030418 2.876418 0.000000 2.365658 4.811771 4.564728 4.866833 2.470565 0.000000 1.351503 3.549598 3.463420 4.074037 1.332471 1.471048 0.000000 3.659435 5.113295 5.864092 4.614831 2.917640 1.406303 2.492375 0.000000 2.720324 6.021585 4.658598 6.234772 3.721696 1.407420 2.489625 2.439768 0.000000 2.712249 1.357498 3.589348 2.865975 1.394581 3.722611 2.334114 4.307077 4.817485 0.000000 4.783808 6.492682 6.975983 5.835019 4.311529 2.421977 3.769465 1.396550 2.804256 5.700798 0.000000 4.113270 7.225266 6.002744 7.178228 4.888249 2.423006 3.767245 2.806608 1.394848 6.092820 2.427475 0.000000 4.964185 7.425846 7.034799 7.008119 5.123889 2.793283 4.264326 2.422894 2.421298 6.461873 1.398885 1.400165 0.000000 2.442233 2.353433 2.431243 4.082692 2.444950 4.252342 2.784828 5.157898 5.041653 1.372743 6.507300 6.415052 7.042646 0.000000 1.497201 3.656063 1.192241 5.100299 2.867370 3.786963 2.492169 4.973370 4.207026 2.420747 6.193738 5.599360 6.454738 1.422508 0.000000 4.997287 1.442817 6.019607 1.189305 2.850977 5.157870 4.170308 5.070636 6.505793 2.467441 6.362098 7.549524 7.487835 3.667735 4.867812 0.000000 6.205022 2.328883 7.082244 2.452340 4.070726 6.357538 5.399118 6.190839 7.701778 3.593827 7.420615 8.714117 8.591194 4.673698 5.965277 1.480372 0.000000 4.028547 4.493851 6.158245 3.706122 2.597097 2.170479 2.707640 1.094696 3.430313 3.939437 2.168447 3.901278 3.418312 5.012141 5.132708 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1.27051 1.29468 1.34012 1.41975 1.48585 1.60510 1.64042 1.70460 1.75492 22.25090 22.34683 22.35094 22.46844 22.48442 22.54486 22.58361 22.59023 22.65764 22.67501 22.68319 22.77870 31.52775 41.48144 41.49750 41.50966 41.55167 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 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 -18.83136 -18.82772 -18.79695 -18.76761 -14.02229 -10.06203 -10.03942 -10.03533 -10.03133 -9.93582 -9.93303 -9.92697 -9.92247 -9.92079 -9.92032 -9.91847 -9.91843 -1.06377 -1.04702 -0.99962 -0.98711 -0.87205 -0.80465 -0.76150 -0.72325 -0.70742 -0.69543 -0.63735 -0.63146 -0.57857 -0.55650 -0.54492 -0.51616 -0.49392 -0.47233 -0.45206 -0.44824 -0.44272 -0.43612 -0.42914 -0.41710 -0.40290 -0.39043 -0.38687 -0.38587 -0.37363 -0.37103 -0.36336 -0.34472 -0.33746 -0.33448 -0.32519 -0.31521 -0.28375 -0.27196 -0.25459 -0.24947 -0.24483 -0.24301 -0.22518 -0.11433 -0.07961 -0.05404 -0.04786 -0.01408 0.05201 0.06143 0.06206 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85919 0.95835 0.88385 1.17904 1.05405 1.19652 0.37035 0.16622 0.45251 1.13228 0.85936 0.94682 0.87064 1.15584 1.06412 1.24626 0.33998 0.21016 0.45129 1.13245 0.85918 0.97904 0.82223 1.27389 1.09667 1.04146 0.39736 0.19076 0.35418 1.13248 0.85915 0.98287 0.82422 1.09876 1.25453 1.05140 0.29631 0.37419 0.24198 1.15964 0.83037 0.87757 0.73798 0.90288 1.14539 0.91705 -0.11630 0.31247 0.31409 1.17430 0.81386 0.75569 0.44028 0.89285 0.93437 0.80678 -0.11352 -0.20475 0.22674 1.17450 0.81385 0.79637 0.31194 0.95906 0.79309 0.75561 -0.00537 0.11794 0.17985 1.17438 0.81398 0.75604 0.56009 0.95572 0.92597 0.73519 0.11497 0.10782 0.21250 1.17437 0.81399 0.75511 0.55398 0.92045 0.96236 0.73716 -0.00246 0.18716 0.21658 1.17444 0.81407 0.78944 0.21871 0.81060 0.91963 0.79606 -0.04741 0.05687 0.18688 1.17438 0.81411 0.75588 0.51161 0.91921 0.94786 0.75724 -0.05507 0.15597 0.23963 1.17438 0.81412 0.75584 0.51676 0.94043 0.92762 0.75650 0.09102 0.01009 0.23825 1.17442 0.81412 0.76061 0.51492 0.94579 0.92564 0.73791 0.12522 -0.00407 0.22961 1.17418 0.81422 0.74224 0.50746 0.92993 0.90049 0.86129 0.19408 0.07637 0.25914 1.17457 0.81387 0.80493 0.19606 0.83094 0.86994 0.78277 0.12731 0.05122 0.16048 1.17466 0.81395 0.81663 0.21319 0.84063 0.77260 0.83273 0.07364 0.10439 0.09407 1.17413 0.81435 0.72779 0.70721 0.89772 0.94603 0.91988 0.17401 0.20383 0.19781 0.51053 0.21148 0.51034 0.20888 0.51775 0.24399 0.51761 0.24339 0.51768 0.24448 0.50346 0.22384 0.49933 0.23945 0.50171 0.22505 0.50339 0.24534 -0.6290 -3.9464 -1.8248 4.3931 -68.2029 -105.6346 -100.9242 2.7832 3.4097 3.1959 23.3844 -14.0474 -9.3370 2.7832 3.4097 3.1959 3.4851 -81.7285 -23.0980 2.9557 -32.5625 -20.2954 -5.0254 11.2937 -22.2009 -14.5524 -3487.4093 -2107.3466 -183.7137 68.6561 53.2777 -12.4824 9.0740 60.2220 14.3904 -828.6865 -780.6027 -350.8806 26.9565 46.8586 -8.7109 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 0 222.1326999999999 AuxInfo=1/0/N:17,13,11,12,8,9,14,16,6,10,15,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:26OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s1s5s6;s6;s6;s2s5;s8;s9;s11s12;s10;s1s3s14;s2s4;s16;s8;s9;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.132575 0.000000 2.335778 4.826986 0.000000 4.969191 2.359414 6.107171 0.000000 2.396321 2.363867 4.134960 2.985449 0.000000 2.406392 4.814592 4.740301 4.936569 2.450970 0.000000 1.390029 3.573850 3.602313 4.104077 1.330384 1.470651 0.000000 3.713501 5.062814 6.036782 4.782808 2.871685 1.422468 2.494784 0.000000 2.776912 6.069013 4.891068 6.254588 3.735330 1.421960 2.515690 2.463551 0.000000 2.730202 1.404643 3.640415 2.849686 1.376888 3.690659 2.312518 4.247093 4.826482 0.000000 4.855081 6.447144 7.187774 6.000735 4.279014 2.449165 3.786771 1.407881 2.834316 5.654045 0.000000 4.185797 7.261606 6.261151 7.224744 4.898716 2.448640 3.800834 2.832722 1.409080 6.100145 2.453782 0.000000 5.045702 7.425591 7.285754 7.119550 5.118604 2.826536 4.297075 2.447556 2.448590 6.448183 1.416586 1.415588 0.000000 2.461485 2.393903 2.442006 3.940927 2.454522 4.258649 2.789945 5.146986 5.092334 1.386082 6.515551 6.473334 7.084562 0.000000 1.509517 3.723555 1.237413 4.976942 2.907121 3.826472 2.524265 5.014356 4.281563 2.451329 6.257326 5.690040 6.542362 1.444530 0.000000 5.032045 1.449293 5.976550 1.235885 2.943671 5.230499 4.227769 5.152223 6.582186 2.474229 6.446176 7.633814 7.578806 3.597212 4.841213 0.000000 6.374744 2.398981 7.201221 2.475202 4.222211 6.494458 5.547942 6.263145 7.879541 3.714904 7.485151 8.877318 8.708423 4.762381 6.100843 1.506654 0.000000 4.053302 4.386891 6.270494 3.960347 2.512456 2.170695 2.682760 1.093966 3.444959 3.835218 2.188447 3.926385 3.449075 4.954006 5.133207 4.290535 5.298296 0.000000 2.409117 6.252529 4.170736 6.664433 4.054657 2.177415 2.728839 3.449595 1.093770 4.906866 3.927987 2.183267 3.445741 4.866699 3.803586 6.934289 8.274188 4.338139 0.000000 5.832842 6.910058 8.167793 6.256526 4.932291 3.442062 4.664606 2.171682 3.929344 6.297831 1.095039 3.445671 2.181306 7.292361 7.178554 6.724519 7.619137 2.525002 5.023019 0.000000 4.826206 8.218078 6.679517 8.237003 5.865725 3.441208 4.684564 3.927731 2.171969 6.996709 3.445823 1.095013 2.180408 7.225069 6.285888 8.652344 9.921173 5.021389 2.515400 4.350057 0.000000 6.113915 8.475069 8.321317 8.073887 6.190778 3.922203 5.392732 3.438964 3.439859 7.530917 2.181176 2.180181 1.095668 8.180098 7.616768 8.567218 9.653184 4.356564 4.351313 2.511684 2.510557 0.000000 3.467250 2.640011 2.774903 4.345422 3.434488 5.348778 3.879513 6.206415 6.160421 2.166960 7.586206 7.549543 8.174831 1.090434 2.184797 3.857097 4.822979 5.944043 5.872204 8.335112 8.275550 9.270384 0.000000 6.510882 2.734686 7.511951 3.122685 4.261937 6.402004 5.578485 6.051428 7.799086 3.959508 7.207438 8.721522 8.466582 5.105375 6.374518 2.144418 1.104701 5.056153 8.264511 7.272305 9.779200 9.374617 5.274602 0.000000 6.688138 2.557385 7.168152 3.224601 4.754782 7.146785 6.049087 7.078784 8.485150 3.958241 8.358982 9.575304 9.522989 4.752492 6.172028 2.154270 1.102621 6.174716 8.765110 8.568857 10.587247 10.504381 4.569435 1.777077 0.000000 7.165854 3.350239 8.058915 2.659514 4.973049 7.116486 6.277290 6.748743 8.515021 4.582665 7.884398 9.435413 9.160899 5.644702 6.955376 2.146239 1.099285 5.736023 8.973214 7.907627 10.495394 10.055921 5.706810 1.799836 1.807701 0.000000 0.6528118 0.3053024 0.2151438 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6424 LenP2D= 21333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -816.926070724842 -817.007143402718 -0.081072677876 -817.083585351054 -0.076441948336 -816.560543574929 0.523041776126 -817.263995169119 -0.703451594191 -817.286896432573 -0.022901263453 -817.294351524149 -0.007455091577 -817.295236238090 -0.000884713941 -817.295268433441 -0.000032195351 -817.295281169254 -0.000012735813 -817.295343879861 -0.000062710607 -817.295342162698 0.000001717164 -817.295344440430 -0.000002277732 -817.295344412669 0.000000027761 -817.295344450630 -0.000000037961 -817.295344451530 -0.000000000900 -817.295344451657 -0.000000000127 -817.295344451645 0.000000000012 -817.295344451638 0.000000000007 -817.295344452 19 8.144539428230e+02 -4.139627225643e+03 1.393104856961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47470165e-01 -1.55262560e+00 -7.17917044e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009225651 0.000077618 0.000528451 -0.015594684 0.006678489 -0.010993014 -0.005315161 0.081541862 0.004183787 0.035158611 -0.034359581 0.053951405 -0.002413921 -0.004074986 -0.000552417 -0.012684875 0.001504916 -0.000118727 -0.004850286 -0.014579207 -0.000944590 -0.008551519 -0.009080063 0.000342830 -0.000248098 0.012747644 -0.000457118 0.029684951 -0.006101250 0.000677147 -0.001475098 -0.010416849 0.000928575 0.007588034 0.006324366 -0.000815839 0.011953030 -0.004094947 -0.000503937 -0.012741134 0.012160913 0.002287295 0.006564135 -0.049344787 -0.003014999 -0.030750997 0.030743001 -0.040712119 -0.019272854 -0.014324438 -0.008965786 -0.001103204 0.001941602 -0.000049684 -0.000462637 -0.000951752 0.000094469 0.000484949 -0.003740995 0.000366992 0.002928393 0.002190113 -0.000397763 0.003280810 -0.001456559 -0.000079592 -0.001031455 -0.001089424 -0.000200710 0.002271191 -0.000758674 0.000542137 0.004883988 0.000479278 0.003077493 0.002472179 -0.002016290 0.000825712 0.081541862 0.016661675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.311729841291 -817.311826134210 -0.000096292919 -817.311819202027 0.000006932183 -817.311826587250 -0.000007385223 -817.311883655554 -0.000057068303 -817.311883720605 -0.000000065051 -817.311883784224 -0.000000063619 -817.311883957231 -0.000000173007 -817.311883989603 -0.000000032372 -817.311883989826 -0.000000000223 -817.311883989872 -0.000000000046 -817.311883989904 -0.000000000033 -817.311883990 12 8.135844185562e+02 -4.112402175197e+03 1.379989270075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -18.839050 -18.834815 -18.791434 -18.774939 -14.032262 -10.060408 -10.047987 -10.039647 -10.037915 -9.943782 -9.942409 -9.930531 -9.928011 -9.927450 -9.927299 -9.926039 -9.926021 -1.041657 -1.030695 -0.976032 -0.969949 -0.883588 -0.802257 -0.758397 -0.715576 -0.706308 -0.695913 -0.637207 -0.628875 -0.577974 -0.558196 -0.545481 -0.513441 -0.493414 -0.462434 -0.455886 -0.446558 -0.439683 -0.431322 -0.424132 -0.417273 -0.405617 -0.393001 -0.387814 -0.382428 -0.373448 -0.368416 -0.357775 -0.345457 -0.337225 -0.332548 -0.323557 -0.318959 -0.288678 -0.267492 -0.258477 -0.251944 -0.248565 -0.246806 -0.228649 -0.124502 -0.083437 -0.065531 -0.054946 -0.024079 0.033893 0.039315 0.053032 0.089568 0.093857 0.094845 0.110809 0.117927 0.118703 0.126041 0.129361 0.139749 0.148154 0.151971 0.154448 0.163182 0.172371 0.193036 0.198824 0.206725 0.215018 0.226202 0.232552 0.247469 0.248124 0.251746 0.257193 0.263841 0.278183 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15.954357 15.954737 15.955620 15.955780 2.444831 2.487233 2.723585 2.750762 2.288297 1.524675 1.760429 1.603210 1.665260 1.621500 1.826216 1.869535 1.668914 1.654408 1.822763 1.682253 1.205411 1.597662 1.465117 1.571079 1.540137 1.313860 1.911636 1.463254 1.344279 1.208431 2.287342 1.446838 1.824109 1.447054 1.718361 2.105716 1.375757 1.468464 1.953609 1.503473 2.341076 2.156776 1.664316 2.352427 2.294177 1.192407 1.672296 1.792757 1.998491 2.224504 1.454895 1.741760 2.581986 2.549024 2.489641 1.284136 1.735861 1.575814 1.737218 1.345791 1.183562 1.905474 1.261001 1.632036 1.436089 1.305831 1.479055 1.515591 1.969920 1.428327 1.501786 1.756269 1.332044 1.264922 1.282326 1.462585 1.577894 1.532466 1.319747 1.318809 1.631152 1.921125 1.432227 1.423401 1.806871 1.422682 1.606344 1.844447 1.676944 1.917903 1.736915 1.771151 2.203114 1.495282 1.846141 1.779982 1.871347 1.975636 1.522003 1.899227 2.749925 2.165801 1.725972 1.692583 2.215913 1.609996 3.022729 2.843829 2.211326 2.391923 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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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13246 0.85917 0.95918 0.89610 1.16694 1.03638 1.19849 0.36846 0.18498 0.45491 1.13237 0.85930 0.94969 0.89336 1.14250 1.07795 1.21152 0.34279 0.25079 0.42277 1.13255 0.85910 0.98265 0.84898 1.28035 1.05235 1.03807 0.41763 0.19967 0.36602 1.13256 0.85910 0.98350 0.85038 1.10622 1.22307 1.04026 0.33054 0.39842 0.24749 1.15965 0.83035 0.88135 0.72977 0.91246 1.14212 0.91287 -0.13140 0.29899 0.30241 1.17432 0.81389 0.75437 0.45840 0.88916 0.92627 0.80394 -0.11805 -0.20329 0.23039 1.17455 0.81384 0.79508 0.33775 0.95606 0.77564 0.75769 -0.00534 0.10617 0.18138 1.17441 0.81399 0.75693 0.56822 0.95607 0.91736 0.72884 0.10845 0.10246 0.21509 1.17440 0.81401 0.75561 0.56265 0.91272 0.95979 0.73208 0.00221 0.18311 0.22001 1.17446 0.81408 0.78724 0.25280 0.80567 0.90574 0.79736 -0.06071 0.06759 0.19045 1.17441 0.81413 0.75558 0.52523 0.91126 0.94345 0.75259 -0.05252 0.15154 0.24261 1.17441 0.81414 0.75586 0.52807 0.93544 0.91978 0.75188 0.09392 0.00539 0.24087 1.17445 0.81414 0.76089 0.52932 0.94035 0.91846 0.73068 0.11875 -0.00010 0.23309 1.17425 0.81420 0.74804 0.51951 0.93161 0.89338 0.83528 0.19060 0.06786 0.24986 1.17465 0.81392 0.80274 0.23439 0.80492 0.86596 0.76762 0.13984 0.03675 0.16804 1.17476 0.81399 0.81686 0.24554 0.82254 0.76608 0.81084 0.08579 0.11609 0.08600 1.17416 0.81434 0.72837 0.71138 0.89387 0.92264 0.93334 0.16931 0.18538 0.20429 0.51026 0.21159 0.51063 0.21102 0.51487 0.24911 0.51481 0.24858 0.51495 0.24884 0.50303 0.22150 0.50043 0.24052 0.50202 0.23918 0.50463 0.24405 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 O O O O N C C C C C C C C C C C C H H H H H H H H H -0.257072 -0.283023 -0.177374 -0.171552 -0.038559 0.270611 0.107183 -0.341820 -0.316591 0.265306 -0.218284 -0.219769 -0.220034 -0.424578 0.191151 0.261497 -0.737066 0.278143 0.278350 0.236022 0.236609 0.236214 0.275466 0.259044 0.258798 0.251326 0.00000 4.04614821e-02 -1.61405156e+00 -7.10285010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1028 -4.1025 -1.8054 4.4834 -67.7826 -105.7705 -103.1146 2.9488 3.8574 3.3576 24.4400 -13.5480 -10.8920 2.9488 3.8574 3.3576 9.1777 -101.2800 -16.6746 6.8444 -34.7202 -9.8437 -0.3062 10.2130 -21.1276 -8.7557 -3526.1229 -2155.9480 -200.0967 63.0007 60.4974 27.6106 -8.2590 50.2229 6.6552 -851.7205 -820.6459 -360.8722 32.3356 35.5110 -9.9359 0 -817.311884 9.555E-9 9.26E-5 18.1705278,-10.0725867,-8.0979412,2.1923486,2.8678637,2.4963119 C01 [X(C12H9N1O4)] 0.0404615 -1.6140516 -0.710285 @ 0.000096821 -0.000294753 -0.000056588 0.000038743 -0.000154042 0.000089295 -0.000024839 -0.000164096 -0.000032635 0.000081639 -0.000085476 0.000185476 -0.000017009 -0.000149765 -0.000080926 0.000005561 -0.000059072 -0.000007599 0.000020473 0.000324232 0.000087444 -0.000040463 0.000023904 0.000000323 0.000008674 0.000012880 -0.000016075 -0.000066286 0.000059782 0.000068579 0.000028122 -0.000015216 0.000000693 0.000001322 0.000015363 0.000004379 0.000003658 -0.000022872 -0.000003907 -0.000007127 -0.000079374 -0.000031541 -0.000055476 0.000338631 0.000081895 -0.000061813 0.000267944 -0.000291048 -0.000025205 -0.000030714 0.000029570 0.000006626 -0.000006025 -0.000003485 -0.000002221 -0.000001156 0.000007182 -0.000006553 -0.000006188 0.000001423 0.000005694 0.000000320 -0.000000625 0.000005038 -0.000000798 -0.000000637 -0.000002395 0.000009471 -0.000002707 -0.000001534 0.000010680 -0.000018841 -0.000008486 -0.000003706 -0.000008958 0.000017037 0.000010047 -0.000000688 222.1326999999999 AuxInfo=1/0/N:17,13,11,12,8,9,14,16,6,10,15,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:26OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s1s5s6;s6;s6;s2s5;s8;s9;s11s12;s10;s1s3s14;s2s4;s16;s8;s9;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000286270 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:17,13,11,12,8,9,14,16,6,10,15,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:26OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s1s5s6;s6;s6;s2s5;s8;s9;s11s12;s10;s1s3s14;s2s4;s16;s8;s9;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30716.inp" -scrdir="/scratch/" chk=000286270-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286270 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 16 16 16 16 14 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 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 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 (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| 0.000346 0.000095 0.033165 0.006806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.5166171961 188 444 188 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 222.1326999999999 AuxInfo=1/0/N:17,13,11,12,8,9,14,16,6,10,15,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:26OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s1s5s6;s6;s6;s2s5;s8;s9;s11s12;s10;s1s3s14;s2s4;s16;s8;s9;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.132575 0.000000 2.335778 4.826986 0.000000 4.969191 2.359414 6.107171 0.000000 2.396321 2.363866 4.134960 2.985448 0.000000 2.406391 4.814591 4.740300 4.936569 2.450970 0.000000 1.390029 3.573850 3.602312 4.104078 1.330385 1.470650 0.000000 3.713500 5.062814 6.036782 4.782809 2.871685 1.422468 2.494784 0.000000 2.776912 6.069012 4.891067 6.254588 3.735330 1.421960 2.515689 2.463550 0.000000 2.730203 1.404642 3.640415 2.849687 1.376889 3.690659 2.312519 4.247093 4.826482 0.000000 4.855081 6.447144 7.187774 6.000736 4.279014 2.449166 3.786772 1.407881 2.834316 5.654046 0.000000 4.185797 7.261606 6.261151 7.224744 4.898716 2.448640 3.800834 2.832722 1.409080 6.100146 2.453782 0.000000 5.045702 7.425591 7.285754 7.119550 5.118604 2.826536 4.297075 2.447557 2.448590 6.448183 1.416586 1.415588 0.000000 2.461485 2.393903 2.442006 3.940928 2.454522 4.258648 2.789946 5.146986 5.092333 1.386082 6.515551 6.473334 7.084562 0.000000 1.509517 3.723555 1.237413 4.976943 2.907121 3.826471 2.524264 5.014355 4.281563 2.451329 6.257326 5.690041 6.542362 1.444530 0.000000 5.032046 1.449294 5.976550 1.235885 2.943671 5.230499 4.227770 5.152223 6.582186 2.474229 6.446177 7.633814 7.578806 3.597213 4.841213 0.000000 6.374744 2.398981 7.201221 2.475202 4.222211 6.494458 5.547942 6.263145 7.879541 3.714904 7.485151 8.877318 8.708424 4.762381 6.100843 1.506654 0.000000 4.053302 4.386891 6.270494 3.960348 2.512457 2.170695 2.682760 1.093966 3.444959 3.835218 2.188447 3.926385 3.449075 4.954006 5.133207 4.290536 5.298296 0.000000 2.409117 6.252529 4.170735 6.664433 4.054657 2.177414 2.728838 3.449595 1.093770 4.906866 3.927986 2.183266 3.445740 4.866699 3.803587 6.934289 8.274188 4.338138 0.000000 5.832842 6.910058 8.167793 6.256526 4.932292 3.442063 4.664606 2.171683 3.929345 6.297832 1.095039 3.445671 2.181307 7.292361 7.178555 6.724519 7.619137 2.525002 5.023019 0.000000 4.826205 8.218078 6.679517 8.237003 5.865725 3.441208 4.684564 3.927731 2.171969 6.996709 3.445823 1.095014 2.180408 7.225069 6.285888 8.652345 9.921173 5.021389 2.515399 4.350057 0.000000 6.113915 8.475069 8.321317 8.073887 6.190779 3.922204 5.392732 3.438964 3.439860 7.530917 2.181176 2.180181 1.095668 8.180099 7.616768 8.567218 9.653184 4.356564 4.351313 2.511684 2.510557 0.000000 3.467250 2.640010 2.774903 4.345422 3.434488 5.348777 3.879512 6.206415 6.160421 2.166960 7.586206 7.549543 8.174830 1.090433 2.184796 3.857097 4.822979 5.944043 5.872204 8.335112 8.275550 9.270384 0.000000 6.510881 2.734686 7.511951 3.122684 4.261936 6.402003 5.578485 6.051428 7.799085 3.959507 7.207438 8.721522 8.466581 5.105374 6.374517 2.144418 1.104701 5.056152 8.264510 7.272305 9.779200 9.374617 5.274601 0.000000 6.688138 2.557385 7.168153 3.224600 4.754781 7.146785 6.049087 7.078784 8.485150 3.958241 8.358982 9.575303 9.522989 4.752493 6.172028 2.154269 1.102621 6.174716 8.765110 8.568857 10.587248 10.504381 4.569435 1.777077 0.000000 7.165853 3.350239 8.058915 2.659514 4.973048 7.116485 6.277290 6.748742 8.515021 4.582664 7.884398 9.435413 9.160899 5.644702 6.955376 2.146238 1.099285 5.736023 8.973213 7.907626 10.495394 10.055921 5.706810 1.799836 1.807701 0.000000 C12H9NO4 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 0 222.1326999999999 AuxInfo=1/0/N:17,13,11,12,8,9,14,16,6,10,15,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:26OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s1s5s6;s6;s6;s2s5;s8;s9;s11s12;s10;s1s3s14;s2s4;s16;s8;s9;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6528119 0.3053024 0.2151438 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= 7260 NPrTT= 38059 LenC2= 6424 LenP2D= 21333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -816.935959512223 -816.991759599333 -0.055800087110 -817.074967201907 -0.083207602574 -816.396147337778 0.678819864129 -817.273589849317 -0.877442511538 -817.294109521234 -0.020519671917 -817.309561283974 -0.015451762740 -817.311711759239 -0.002150475264 -817.311848650697 -0.000136891459 -817.311867161945 -0.000018511248 -817.311869685845 -0.000002523899 -817.311879935197 -0.000010249352 -817.311879602338 0.000000332859 -817.311880138522 -0.000000536184 -817.311880213326 -0.000000074804 -817.311880248768 -0.000000035442 -817.311880250113 -0.000000001345 -817.311880250167 -0.000000000054 -817.311880250172 -0.000000000005 -817.311880250 19 8.135843626144e+02 -4.112402097610e+03 1.379989237549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207703. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 5.69D+02 1.56D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 1.81D+02 2.22D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.51D+00 1.06D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 1.94D-03 3.93D-03. 68 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 4.54D-07 6.66D-05. 14 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 4.59D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 3.80D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.961 -17.492 190.241 7.407 3.244 72.170 410.897 -38.257 425.198 26.158 7.739 127.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248S 2018-03-27T22:40:57.000+02:00 -18.83905 -18.83482 -18.79143 -18.77494 -14.03227 -10.06040 -10.04799 -10.03965 -10.03792 -9.94378 -9.94241 -9.93053 -9.92801 -9.92745 -9.92730 -9.92604 -9.92602 -1.04166 -1.03070 -0.97603 -0.96995 -0.88359 -0.80226 -0.75840 -0.71557 -0.70631 -0.69591 -0.63721 -0.62888 -0.57797 -0.55820 -0.54548 -0.51344 -0.49341 -0.46243 -0.45589 -0.44656 -0.43968 -0.43132 -0.42413 -0.41727 -0.40562 -0.39300 -0.38781 -0.38242 -0.37345 -0.36842 -0.35777 -0.34546 -0.33723 -0.33255 -0.32356 -0.31896 -0.28868 -0.26749 -0.25848 -0.25194 -0.24856 -0.24681 -0.22865 -0.12450 -0.08344 -0.06553 -0.05495 -0.02408 0.03389 0.03931 0.05303 0.08957 0.09386 0.09485 0.11081 0.11793 0.11870 0.12604 0.12936 0.13975 0.14816 0.15197 0.15445 0.16318 0.17237 0.19304 0.19883 0.20673 0.21503 0.22621 0.23256 0.24747 0.24812 0.25174 0.25719 0.26384 0.27819 0.28395 0.29447 0.30220 0.31355 0.31810 0.32370 0.32965 0.34312 0.34839 0.35127 0.35909 0.36272 0.36724 0.37477 0.37829 0.38498 0.39388 0.39861 0.40833 0.41515 0.42859 0.44527 0.45494 0.46605 0.47577 0.49232 0.49951 0.51922 0.53945 0.54258 0.56609 0.57833 0.58831 0.60960 0.61986 0.62810 0.63456 0.64812 0.68165 0.69501 0.70303 0.72737 0.74241 0.76790 0.78552 0.79129 0.79917 0.82493 0.84875 0.85679 0.88492 0.88777 0.89965 0.91603 0.92838 0.96126 0.97716 0.98405 0.98929 1.02423 1.03893 1.05243 1.07697 1.11555 1.12207 1.17581 1.20807 1.26219 1.26758 1.27951 1.33511 1.42528 1.47549 1.61558 1.64320 1.69558 1.74549 22.24650 22.33574 22.35327 22.45218 22.47133 22.53698 22.57483 22.58719 22.64021 22.66336 22.66710 22.75606 31.51879 41.48686 41.48964 41.50037 41.54237 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 O O O O N C C C C C C C C C C C C H H H H H H H H H -0.257066 -0.283051 -0.177363 -0.171571 -0.038533 0.270649 0.107110 -0.341849 -0.316578 0.265273 -0.218265 -0.219780 -0.220037 -0.424568 0.191151 0.261572 -0.737036 0.278139 0.278355 0.236015 0.236617 0.236214 0.275468 0.259033 0.258785 0.251316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.257066 -0.283051 -0.177363 -0.171571 -0.038533 0.270649 0.107110 -0.063710 -0.038222 0.265273 0.017751 0.016837 0.016176 -0.149099 0.191151 0.261572 0.032098 0.00000 -1.91802634e-02 -1.61774549e+00 -7.02701446e-01 2.27961384e+02 -1.74917879e+01 1.90240814e+02 7.40739889e+00 3.24374952e+00 7.21702486e+01 -0.0007 0.0004 0.0007 2.1109 4.2917 6.2560 33.9233 47.9702 54.6474 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 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 33.9058 47.9684 54.6466 67.8623 88.3941 94.4593 128.5770 159.4245 192.7035 237.0760 265.8876 292.1617 345.3444 386.8187 402.3027 449.4965 460.3519 529.8784 538.6227 546.9284 610.6499 617.3224 627.3728 654.1348 688.5168 698.9550 709.5190 727.5458 773.4515 796.8328 850.3431 864.5117 873.6661 927.7566 958.1540 979.6142 989.4617 999.2830 1011.8490 1019.6413 1036.9834 1040.0765 1087.1457 1114.7939 1136.2666 1173.8829 1176.0329 1188.1255 1267.2099 1319.3211 1362.6670 1386.4111 1393.4756 1438.7484 1450.2220 1452.2886 1475.5660 1519.3571 1559.2851 1587.1419 1612.4876 1710.4946 1735.6565 3009.8526 3099.2099 3134.2081 3146.1294 3147.9579 3160.5391 3173.0858 3179.6319 3209.8370 4.7903 4.4886 3.2523 7.1705 1.5544 2.6297 6.8517 8.3898 5.7367 7.5753 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