Gaussian 09 GINC-KIMIK2063 CBGUSER 000262536 EM64L-G09RevD.01 7-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,8,9,6,10,11,17,18,15,16,12,4,5,14,13,7,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2s5;s4;s4;s5;s5;s6s7;s1;s3;s8s13;s9s13;s10s14;s11s14;s1;s6;s8;s9;s10;s11;s12;s15;s16;s17;s18;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23743.inp" -scrdir="/scratch/" chk=000262536.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 000262536 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 13 19 7 14 30 31 6 8 9 7 10 11 12 20 12 15 21 16 22 17 23 18 24 25 15 16 17 18 26 27 28 29 32 33 34 1.3743 1.4488 1.2222 1.4021 1.007 1.0067 1.4645 1.4118 1.406 1.4852 1.4041 1.4102 1.3434 1.1022 1.4848 1.3877 1.0913 1.3959 1.0918 1.3898 1.0938 1.3881 1.0965 1.0881 1.4117 1.4014 1.4157 1.4156 1.0878 1.0846 1.0854 1.0859 1.0937 1.0937 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 13 14 14 30 6 6 8 7 7 10 4 4 12 2 2 5 4 4 15 4 4 16 5 5 17 5 5 18 6 6 7 1 1 15 3 3 17 8 8 13 9 9 13 10 10 14 11 11 14 1 1 1 32 32 33 1 3 3 3 4 4 4 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 19 19 19 19 30 31 31 8 9 9 10 11 11 12 20 20 5 12 12 15 21 21 16 22 22 17 23 23 18 24 24 7 25 25 15 16 16 17 18 18 13 26 26 13 27 27 14 28 28 14 29 29 32 33 34 33 34 34 118.0107 118.4197 118.4886 114.1003 121.7773 119.152 119.0695 123.3216 117.7591 118.919 125.214 115.5226 119.2617 120.5786 120.9492 118.4721 120.9101 119.5694 119.5185 121.1644 119.7453 119.0893 121.1203 119.6597 119.22 121.148 118.5545 120.2973 120.4516 122.5632 116.9835 112.6697 125.642 121.6882 119.9213 119.9444 120.0585 118.7149 121.8384 119.4466 118.4496 119.9531 121.5972 119.4216 120.1936 120.3786 119.3293 120.1804 120.4847 110.3324 110.3319 101.7126 112.0406 110.9862 110.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 30 30 31 31 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 20 20 2 2 5 5 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 1 1 16 16 1 1 15 15 3 3 18 18 3 3 17 17 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 13 19 19 19 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 16 32 33 34 17 18 17 18 12 20 12 20 15 21 15 21 16 22 16 22 2 12 2 12 17 23 17 23 18 24 18 24 7 25 7 25 6 25 6 25 13 26 13 26 13 27 13 27 14 28 14 28 14 29 14 29 8 26 8 26 9 27 9 27 10 28 10 28 11 29 11 29 179.7945 -0.1005 62.1967 -62.1429 -179.971 -164.4253 18.7383 -19.1467 164.0169 22.3692 -158.1116 -158.0162 21.5031 179.9266 0.4576 0.3117 -179.1574 179.7064 0.0823 -0.6684 179.7075 -178.6317 1.4425 1.1485 -178.7772 -179.8015 0.1065 0.4207 -179.6714 179.7904 -0.0656 -0.4193 179.7247 179.9596 0.4482 0.4569 -179.0545 1.6272 -178.835 -178.4474 1.0905 0.182 -179.7694 179.6513 -0.3001 0.5116 -179.5799 -179.8619 0.0466 -0.478 -179.5733 179.6136 0.5183 0.474 179.6183 -179.6725 -0.5282 179.757 -0.2904 -0.3433 179.6093 179.8861 -0.0208 0.0 -179.9069 -176.3062 2.7875 0.5265 179.6202 176.3074 -2.8343 -0.5246 -179.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8383 LenP2D= 27000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00508 0.00966 0.01046 0.01484 0.01659 0.01665 0.01746 0.01827 0.01899 0.01923 0.01945 0.02007 0.02019 0.02029 0.02032 0.02033 0.02053 0.02071 0.02083 0.02089 0.02093 0.02102 0.02113 0.02125 0.02141 0.02153 0.02826 0.04578 0.10017 0.10609 0.15208 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16023 0.16030 0.16047 0.16162 0.16265 0.16496 0.21535 0.22001 0.22022 0.22628 0.22858 0.23113 0.23414 0.24158 0.24623 0.24982 0.25019 0.25090 0.25764 0.28381 0.30498 0.33485 0.33884 0.33907 0.34086 0.34128 0.34390 0.34502 0.34617 0.34704 0.34975 0.35090 0.35314 0.35395 0.35540 0.36698 0.38759 0.39459 0.40666 0.41014 0.41522 0.41740 0.43791 0.44475 0.44621 0.44961 0.45749 0.45862 0.46493 0.46748 0.47355 0.48310 0.51022 0.53205 0.57720 0.76193 RFO step: Lambda=-3.59435527D-08. 1 2 3 0.00184497 0.00000181 0.00000000 0.00000108 0.00000011 0.00000011 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 R32 R33 R34 R35 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 A50 A51 A52 A53 A54 A55 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 2.64434 2.77115 2.42288 2.62809 1.92022 1.92010 2.76610 2.70296 2.68904 2.82518 2.69153 2.69371 2.59199 2.07989 2.81005 2.64563 2.06968 2.66405 2.07262 2.65389 2.06843 2.64442 2.06974 2.06867 2.68693 2.67867 2.69633 2.70118 2.06783 2.06715 2.07297 2.07315 2.09207 2.09207 2.07787 2.05445 2.10823 2.11155 2.06340 2.15698 2.07633 2.04987 2.17391 2.05761 2.05167 2.23294 2.03762 2.01262 2.09459 2.10437 2.08422 2.11750 2.09130 2.07439 2.13002 2.07359 2.07958 2.11934 2.10535 2.05849 2.12493 2.04690 2.11135 2.10210 2.10626 2.07483 2.01042 2.17871 2.09406 2.10889 2.10587 2.06843 2.09519 2.12194 2.06606 2.07973 2.08741 2.11605 2.10251 2.09420 2.08647 2.09948 2.09772 2.08599 1.94128 1.94102 1.83404 1.91434 1.91577 1.91594 3.13936 -0.00219 1.07242 -1.06686 -3.13884 -3.14062 0.00116 -0.00096 3.14082 -0.00630 3.13620 3.13463 -0.00605 3.14024 -0.00161 -0.00071 3.14064 -3.13984 0.00089 0.00113 -3.14132 3.12620 -0.01610 -0.01331 3.12758 -3.13930 0.00031 0.00022 3.13983 3.14037 -0.00078 0.00071 -3.14044 3.14035 0.00060 -0.00214 3.14130 -0.00787 3.13191 3.13443 -0.00897 -0.00021 3.14138 -3.14156 0.00003 -0.00062 3.14080 -3.14136 0.00007 -0.00080 3.14092 -3.14046 0.00126 -0.00104 3.14078 3.14009 -0.00127 -3.14080 0.00080 0.00074 -3.14084 3.14121 -0.00022 -0.00033 3.14143 -3.14095 0.00052 0.00046 -3.14126 -3.14133 0.00003 0.00044 -3.14138 0.00000 0.00000 0.00010 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00022 0.00006 0.00004 0.00004 0.00001 0.00000 0.00001 -0.00019 0.00001 0.00001 0.00000 0.00000 -0.00017 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00000 0.00003 -0.00001 -0.00005 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00004 0.00004 0.00004 -0.00008 0.00003 -0.00001 -0.00002 -0.00013 0.00014 -0.00001 -0.00005 0.00011 -0.00006 -0.00006 -0.00010 0.00016 0.00001 -0.00003 0.00002 0.00003 -0.00007 0.00005 0.00003 -0.00007 0.00004 -0.00002 -0.00003 0.00005 0.00009 -0.00003 -0.00005 -0.00002 -0.00004 0.00006 0.00001 -0.00005 0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00003 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00005 0.00005 -0.00010 -0.00012 -0.00010 -0.00003 -0.00005 0.00005 0.00003 0.00039 0.00026 0.00035 0.00021 0.00002 -0.00001 0.00007 0.00003 -0.00002 0.00000 -0.00007 -0.00005 -0.00151 -0.00183 -0.00133 -0.00165 0.00016 -0.00012 -0.00002 -0.00030 -0.00007 -0.00005 0.00009 0.00012 -0.00026 -0.00003 -0.00013 0.00010 -0.00075 -0.00097 -0.00043 -0.00065 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00009 0.00000 -0.00011 -0.00009 -0.00015 0.00019 0.00012 -0.00006 -0.00006 -0.00009 -0.00009 -0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00014 0.00002 0.00014 0.00010 0.00017 0.00012 0.00019 -0.00003 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00007 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00003 -0.00004 0.00001 -0.00002 -0.00007 0.00010 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00006 0.00002 0.00000 -0.00002 0.00005 0.00004 -0.00012 -0.00019 -0.00015 -0.00037 -0.00045 0.00047 0.00039 0.00029 0.00028 0.00036 0.00035 0.00004 0.00008 -0.00002 0.00002 -0.00008 -0.00001 -0.00002 0.00005 -0.00092 -0.00088 -0.00082 -0.00077 0.00010 -0.00003 -0.00001 -0.00014 -0.00005 -0.00001 0.00005 0.00009 -0.00008 0.00016 -0.00007 0.00017 -0.00015 -0.00038 -0.00020 -0.00043 0.00004 0.00003 0.00000 -0.00002 0.00004 0.00010 -0.00003 0.00003 -0.00005 -0.00008 0.00008 0.00005 -0.00005 -0.00002 -0.00009 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 -0.00002 -0.00008 -0.00003 0.00000 0.00005 0.00008 0.00008 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00022 0.00006 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00017 0.00003 0.00000 -0.00002 0.00000 -0.00010 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00011 0.00004 0.00005 -0.00008 0.00001 -0.00004 0.00003 -0.00010 0.00010 0.00000 -0.00007 0.00004 0.00003 -0.00009 -0.00009 0.00018 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00006 0.00003 -0.00010 0.00007 -0.00002 -0.00002 0.00005 0.00008 -0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00000 -0.00006 0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00007 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00010 0.00009 -0.00021 -0.00030 -0.00026 -0.00039 -0.00050 0.00052 0.00042 0.00069 0.00055 0.00071 0.00056 0.00006 0.00007 0.00004 0.00005 -0.00010 -0.00001 -0.00008 0.00000 -0.00243 -0.00270 -0.00214 -0.00242 0.00026 -0.00016 -0.00003 -0.00044 -0.00012 -0.00005 0.00015 0.00021 -0.00034 0.00012 -0.00019 0.00026 -0.00090 -0.00135 -0.00063 -0.00108 0.00002 0.00002 0.00001 0.00001 0.00006 0.00000 -0.00002 -0.00008 -0.00013 -0.00023 0.00027 0.00017 -0.00011 -0.00008 -0.00018 -0.00015 -0.00005 -0.00005 -0.00004 -0.00004 0.00001 0.00008 0.00000 0.00006 0.00007 0.00017 0.00017 0.00027 0.00005 0.00002 -0.00005 -0.00009 2.64433 2.77114 2.42311 2.62815 1.92024 1.92012 2.76608 2.70294 2.68904 2.82502 2.69156 2.69371 2.59197 2.07989 2.80994 2.64564 2.06969 2.66403 2.07263 2.65388 2.06844 2.64441 2.06974 2.06870 2.68693 2.67867 2.69631 2.70118 2.06781 2.06712 2.07295 2.07313 2.09205 2.09205 2.07787 2.05456 2.10827 2.11160 2.06332 2.15699 2.07630 2.04990 2.17381 2.05771 2.05167 2.23287 2.03766 2.01266 2.09450 2.10428 2.08440 2.11749 2.09128 2.07441 2.13001 2.07355 2.07963 2.11938 2.10526 2.05855 2.12491 2.04687 2.11140 2.10218 2.10621 2.07479 2.01037 2.17872 2.09409 2.10889 2.10581 2.06849 2.09516 2.12194 2.06609 2.07972 2.08742 2.11605 2.10245 2.09423 2.08650 2.09948 2.09773 2.08598 1.94129 1.94104 1.83401 1.91439 1.91575 1.91591 3.13946 -0.00210 1.07221 -1.06717 -3.13910 -3.14101 0.00067 -0.00044 3.14123 -0.00561 3.13674 3.13534 -0.00549 3.14030 -0.00154 -0.00067 3.14069 -3.13994 0.00088 0.00105 -3.14132 3.12377 -0.01880 -0.01546 3.12516 -3.13904 0.00015 0.00019 3.13939 3.14025 -0.00083 0.00086 -3.14023 3.14001 0.00072 -0.00233 3.14156 -0.00877 3.13056 3.13380 -0.01005 -0.00019 3.14139 -3.14154 0.00004 -0.00056 3.14081 -3.14138 -0.00001 -0.00093 3.14069 -3.14019 0.00143 -0.00115 3.14070 3.13991 -0.00142 -3.14086 0.00075 0.00070 -3.14088 3.14122 -0.00014 -0.00033 3.14149 -3.14088 0.00069 0.00063 -3.14099 -3.14128 0.00005 0.00039 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000011 0.009374 0.001845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.864776e-08 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 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 13 19 7 14 30 31 6 8 9 7 10 11 12 20 12 15 21 16 22 17 23 18 24 25 15 16 17 18 26 27 28 29 32 33 34 1.3993 1.4664 1.2821 1.3907 1.0161 1.0161 1.4638 1.4303 1.423 1.495 1.4243 1.4255 1.3716 1.1006 1.487 1.4 1.0952 1.4098 1.0968 1.4044 1.0946 1.3994 1.0953 1.0947 1.4219 1.4175 1.4268 1.4294 1.0942 1.0939 1.097 1.0971 1.1071 1.1071 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A50 A51 A52 A53 A54 A55 13 14 14 30 6 6 8 7 7 10 4 4 12 2 2 5 4 4 15 4 4 16 5 5 17 5 5 18 6 6 7 1 1 15 3 3 17 8 8 13 9 9 13 10 10 14 11 11 14 1 1 1 32 32 33 1 3 3 3 4 4 4 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 19 19 19 19 30 31 31 8 9 9 10 11 11 12 20 20 5 12 12 15 21 21 16 22 22 17 23 23 18 24 24 7 25 25 15 16 16 17 18 18 13 26 26 13 27 27 14 28 28 14 29 29 32 33 34 33 34 34 117.711 120.7926 120.9832 118.2241 123.5858 118.965 117.4491 124.5556 117.8924 117.5519 127.9379 116.7473 115.3149 120.0113 120.5715 119.4172 121.3238 119.8224 118.8538 122.0411 118.8079 119.1509 121.4294 120.6279 117.9426 121.7497 117.2786 120.9717 120.4414 120.6797 118.8788 115.1886 124.8307 119.9806 120.8302 120.6575 118.5123 120.0455 121.5779 118.3766 119.1598 119.5996 121.2406 120.4651 119.9889 119.546 120.2916 120.1903 119.5181 111.2274 111.2123 105.0829 109.6836 109.7655 109.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 19 19 13 13 13 30 30 31 31 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 20 20 2 2 5 5 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 1 1 16 16 1 1 15 15 3 3 18 18 3 3 17 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 13 13 19 19 19 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 15 16 32 33 34 17 18 17 18 12 20 12 20 15 21 15 21 16 22 16 22 2 12 2 12 17 23 17 23 18 24 18 24 7 25 7 25 6 25 6 25 13 26 13 26 13 27 13 27 14 28 14 28 14 29 14 29 8 26 8 26 9 27 9 27 10 28 10 28 11 29 11 179.8718 -0.1253 61.4452 -61.1268 -179.8426 -179.944 0.0667 -0.0551 179.9556 -0.3611 179.6909 179.6012 -0.3468 179.9223 -0.092 -0.0405 179.9453 -179.8997 0.051 0.0648 -179.9844 179.1182 -0.9222 -0.7627 179.1969 -179.8689 0.0177 0.0124 179.8989 179.9299 -0.0446 0.0405 -179.934 179.9288 0.0345 -0.1225 179.9832 -0.451 179.4452 179.5897 -0.5142 -0.012 179.9875 -179.9978 0.0017 -0.0358 179.9549 -179.9864 0.0043 -0.0456 179.9617 -179.9351 0.0722 -0.0598 179.9534 179.9138 -0.073 -179.9547 0.0457 0.0426 -179.957 179.978 -0.0125 -0.019 179.9904 -179.9632 0.0296 0.0264 -179.9809 -179.985 0.002 0.0255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,8,9,6,10,11,17,18,15,16,12,4,5,14,13,7,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2s5;s4;s4;s5;s5;s6s7;s1;s3;s8s13;s9s13;s10s14;s11s14;s1;s6;s8;s9;s10;s11;s12;s15;s16;s17;s18;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.419240 0.000000 12.481844 6.369817 0.000000 4.159533 4.260097 8.986402 0.000000 8.957362 2.355134 4.211867 5.045679 0.000000 5.623958 2.796541 7.897078 1.464520 3.785097 0.000000 7.931775 1.222206 5.695618 3.844356 1.485241 2.455861 0.000000 3.602556 5.168988 8.994000 1.411766 5.413490 2.513073 4.487759 0.000000 3.703562 5.070156 10.244084 1.406046 6.217609 2.475472 4.905944 2.428778 0.000000 8.835866 3.638267 3.702086 5.298636 1.404109 4.310378 2.543361 5.319095 6.586617 0.000000 10.297650 2.770815 3.699872 6.291060 1.410187 4.932985 2.479030 6.766406 7.376964 2.423871 0.000000 6.483154 2.359010 6.576001 2.493715 2.552094 1.343422 1.484790 3.017437 3.709779 2.967515 3.826150 0.000000 1.374322 7.049173 11.330445 2.791313 7.669879 4.255539 6.591570 2.408531 2.403401 7.647688 8.986844 5.161992 0.000000 11.257969 4.998776 1.402059 7.644371 2.811089 6.515909 4.295141 7.730486 8.889183 2.422539 2.419866 5.205106 10.066075 0.000000 2.318848 6.516884 10.223015 2.435504 6.775825 3.783964 5.868379 1.387731 2.808057 6.587835 8.141274 4.393344 1.411667 9.002728 0.000000 2.469269 6.446559 11.355987 2.440682 7.448158 3.767499 6.205496 2.814671 1.395912 7.664848 8.668439 4.907613 1.401401 10.032172 2.456649 0.000000 10.046276 4.788057 2.439310 6.659375 2.433110 5.700123 3.813446 6.578304 7.956899 1.389756 2.804682 4.357161 8.910518 1.415721 7.788552 9.001267 0.000000 11.367046 4.158883 2.439454 7.481603 2.437341 6.189196 3.770120 7.807914 8.629230 2.807504 1.388139 4.988316 10.095606 1.415558 9.154319 9.878809 2.452682 0.000000 1.448769 9.271045 13.707518 5.085690 10.046183 6.520303 8.919613 4.824094 4.267901 10.035352 11.343874 7.523843 2.420300 12.453777 3.663158 2.874759 11.285244 12.475593 0.000000 6.187861 2.477843 8.335516 2.179573 4.127373 1.102162 2.653856 3.441311 2.666754 4.937262 5.044207 2.113538 4.820666 6.936182 4.596025 4.051710 6.306736 6.390985 6.905722 0.000000 4.465157 5.016783 8.154796 2.169039 4.836121 2.737603 4.152131 1.091342 3.417484 4.553449 6.214018 2.745067 3.400782 6.938853 2.146908 3.905979 5.735277 7.139992 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14.461047 1.810209 0.000000 2.049052 10.362396 14.916792 6.139755 11.175001 7.586552 10.019452 5.712577 5.366760 11.207910 12.479299 8.622809 3.326859 13.661639 4.430499 3.965211 12.480855 13.638659 1.099563 8.011070 6.584341 6.055307 10.337550 12.619055 8.555428 4.479783 3.689654 12.650236 14.621055 15.761145 15.068303 1.804982 1.805088 0.000000 1.3443133 0.1073279 0.0994589 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8281 LenP2D= 26658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.493218622254 -822.597771614072 -0.104552991818 -822.679207752838 -0.081436138766 -820.287461211395 2.391746541443 -822.577275874955 -2.289814663560 -822.791860295386 -0.214584420431 -822.797912845872 -0.006052550485 -822.799946047208 -0.002033201336 -822.800365322504 -0.000419275297 -822.800376977111 -0.000011654606 -822.800382318777 -0.000005341666 -822.800380896028 0.000001422749 -822.800382856667 -0.000001960639 -822.800382887043 -0.000000030376 -822.800382932681 -0.000000045638 -822.800382937937 -0.000000005256 -822.800382938120 -0.000000000183 -822.800382938120 0.000000000000 -822.800382938120 0.000000000000 -822.800382938 19 8.196161477172e+02 -4.355345525008e+03 1.494112657893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.36451912e-02 1.34954597e+00 2.53929543e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007295274 0.008395532 0.002191749 -0.002685357 -0.079793156 0.002080520 0.007047389 -0.004096590 0.005756064 -0.012248496 -0.008292874 -0.000254939 0.005978538 -0.006027350 0.000025196 0.024319011 -0.009258098 -0.000102093 0.004845322 0.064522280 -0.001447110 -0.004900384 0.008258767 0.001806628 0.000059142 -0.007342209 0.000051454 0.009039539 0.007370781 0.000912352 -0.002283775 -0.010704368 0.001266208 -0.022623345 0.007324660 0.001280223 -0.002537182 0.009966004 0.003662448 -0.014100108 0.009965060 -0.004852208 -0.004424992 -0.000798889 -0.000270875 0.004570078 -0.002414991 -0.001962466 -0.002693404 0.000486643 -0.000390262 0.000374735 0.000263565 -0.000355966 0.003329713 0.012596008 0.004168402 -0.004792322 0.001794092 -0.002223420 -0.001729393 0.001018067 0.001637793 -0.001640319 -0.002745928 -0.000644739 -0.002131607 0.002276846 -0.000252572 0.001931004 0.001058963 0.000091183 0.005503492 0.002954422 -0.000459884 0.002263457 0.003116588 0.001160531 0.005138443 -0.003064037 -0.001939359 -0.001225104 0.007296434 -0.000565397 -0.006775339 -0.002487276 -0.000151885 -0.009705117 -0.007647106 -0.000763884 0.001551200 0.012443816 -0.001419572 0.002618265 -0.004348764 -0.007521754 0.004067910 -0.007807704 0.002032178 0.006563733 -0.004279189 -0.002544544 0.079793156 0.011813321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.814591206642 -822.814663221519 -0.000072014877 -822.814662799456 0.000000422063 -822.814681571363 -0.000018771907 -822.814680656318 0.000000915046 -822.814681907439 -0.000001251122 -822.814681912094 -0.000000004655 -822.814681922816 -0.000000010721 -822.814681923237 -0.000000000422 -822.814681923292 -0.000000000055 -822.814681923296 -0.000000000004 -822.814681923 11 8.186688074116e+02 -4.320499415983e+03 1.477298609535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.801875 -18.718100 -14.020746 -9.973306 -9.961469 -9.960359 -9.957407 -9.916236 -9.913877 -9.913211 -9.913041 -9.909943 -9.909663 -9.907239 -9.904367 -9.902642 -9.899954 -9.899453 -9.894693 -0.977281 -0.910475 -0.851894 -0.784861 -0.764000 -0.721765 -0.689482 -0.681516 -0.675256 -0.667612 -0.638730 -0.583833 -0.561338 -0.559884 -0.549203 -0.517921 -0.487630 -0.481345 -0.479666 -0.472681 -0.446486 -0.429450 -0.419814 -0.412436 -0.404277 -0.393979 -0.385206 -0.381283 -0.375917 -0.373041 -0.352807 -0.350379 -0.346611 -0.346514 -0.328573 -0.322285 -0.317710 -0.307296 -0.297357 -0.290529 -0.284920 -0.266935 -0.238949 -0.233290 -0.225977 -0.187233 -0.179546 -0.179022 -0.092654 -0.044608 -0.040481 -0.033389 0.007606 0.036962 0.049504 0.052181 0.081475 0.085590 0.090013 0.098250 0.109114 0.111495 0.127671 0.132161 0.140474 0.149473 0.154584 0.160330 0.162619 0.164920 0.170663 0.177128 0.183042 0.192132 0.201115 0.212513 0.219256 0.225199 0.237830 0.245147 0.253501 0.264080 0.264786 0.276969 0.279339 0.283181 0.286878 0.290593 0.294183 0.302911 0.310772 0.316797 0.323640 0.330567 0.335097 0.337436 0.340927 0.354847 0.358601 0.361283 0.365530 0.371979 0.383120 0.385290 0.386176 0.395237 0.396032 0.397398 0.408686 0.413681 0.420736 0.428365 0.429356 0.429585 0.433441 0.436551 0.442017 0.454162 0.478561 0.485425 0.491318 0.499873 0.504680 0.505417 0.523094 0.538571 0.541437 0.555334 0.574615 0.606592 0.612030 0.625382 0.637140 0.654969 0.659246 0.674483 0.695999 0.709834 0.726341 0.736523 0.751824 0.774200 0.778874 0.790925 0.799560 0.844053 0.854031 0.862147 0.896239 0.899292 0.914213 0.930106 0.938778 0.956644 0.970916 0.990889 1.002277 1.019752 1.029421 1.038982 1.040409 1.052992 1.055255 1.078469 1.088155 1.122819 1.139761 1.142328 1.162556 1.205930 1.227913 1.239210 1.272384 1.328733 1.350670 1.384263 1.428389 1.453126 1.468561 1.530698 1.698811 1.775007 22.254521 22.393281 22.495692 22.505742 22.518550 22.565943 22.573675 22.576576 22.602692 22.652821 22.713685 22.719401 22.725678 22.768207 22.789373 22.799823 31.480583 41.547823 41.580989 29.116427 29.117693 22.046883 15.956992 15.955942 15.957715 15.958277 15.954557 15.954482 15.954226 15.954638 15.954232 15.954627 15.953708 15.954665 15.954589 15.953397 15.954547 15.952975 2.544385 2.576474 1.862080 1.531742 1.575877 1.632186 1.609832 1.665949 1.644406 1.677421 1.664363 1.683260 1.460818 1.418941 1.598261 1.489630 1.308761 1.321901 1.427182 1.534205 1.348572 1.403441 1.168870 1.418355 1.267117 1.429274 1.340942 1.370429 1.369655 1.241437 1.052837 1.612081 1.061821 1.536958 1.293960 1.742248 1.599028 1.528579 1.379582 1.652513 1.903734 1.388874 1.490949 1.241979 1.156595 1.677936 1.540313 2.328079 1.665399 1.418038 1.530804 1.424957 1.681097 1.903672 1.279170 1.778297 1.237786 1.190434 1.230613 1.183647 1.726501 1.237475 1.847883 1.290080 1.308869 1.406506 1.368943 1.521278 1.183179 1.378989 1.514117 1.380123 1.504609 1.691568 1.534450 1.029461 1.253814 1.110268 1.589522 1.366206 1.641745 1.397332 1.441269 1.295305 1.355987 1.603688 1.269587 1.301267 1.923391 1.370508 1.278108 1.419761 1.750669 1.362605 1.404384 1.772170 1.696545 1.976926 1.491640 1.857111 1.541405 1.928905 1.792593 1.480480 2.034020 1.904666 1.721147 1.575421 1.947181 1.459081 1.950960 2.240622 2.268747 1.527921 2.264766 2.144800 2.279128 2.077996 1.514463 1.552935 2.266316 1.788757 1.551094 2.205596 2.165555 2.429388 1.672513 2.358624 2.829763 2.388661 2.608057 3.322365 2.822385 2.242798 2.477872 2.485330 2.371736 2.172186 2.126302 2.558098 2.386632 2.773103 2.410782 2.704699 2.679756 2.385230 2.864518 2.594967 2.860006 3.001183 2.829835 2.850542 2.836146 2.932687 2.905893 2.791754 2.892562 2.883853 2.871095 2.497452 3.071153 2.814860 2.987124 2.770795 2.872532 2.786708 2.752513 2.858851 2.779298 2.747020 2.680513 2.736555 2.703025 2.759743 2.757625 3.037556 3.315882 2.892613 3.002898 2.903164 5.159924 5.371240 57.412708 57.407840 57.409297 57.391196 57.412125 57.406862 57.403858 57.405479 57.397272 57.397050 57.391898 57.398437 57.396437 57.391336 57.381853 57.389687 80.071117 105.841729 105.844397 8.186688074116D+02 PT2760.500S Wed Mar 7 11:37:16 2018 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 30 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.253942 -0.225822 -0.648174 0.463837 0.307517 -0.286190 0.084434 -0.358252 -0.397613 -0.317385 -0.354443 -0.312801 0.329990 0.440455 -0.384070 -0.383723 -0.440914 -0.414867 -0.539897 0.264212 0.237761 0.241912 0.211678 0.275490 0.206020 0.257499 0.247832 0.228495 0.230357 0.297379 0.296291 0.225437 0.225642 0.245854 0.00000 -9.96036 -9.95741 -9.91624 -9.91388 -9.91321 -9.91304 -9.90994 -9.90966 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33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85936 0.94630 0.90033 0.95785 1.16745 1.30276 0.14681 0.37018 0.47631 1.13252 0.85919 0.97191 0.86713 1.33482 1.03991 0.99252 0.47485 0.22570 0.37322 1.15903 0.83140 0.81235 0.75624 0.95914 0.98156 1.21320 0.19704 0.21920 0.55576 1.17434 0.81395 0.75443 0.42367 0.91417 0.90850 0.78873 -0.13469 -0.34922 0.21014 1.17433 0.81387 0.74875 0.46970 0.90578 0.90254 0.80590 -0.10195 -0.26382 0.23640 1.17443 0.81387 0.75781 0.57074 0.92294 0.95990 0.70882 -0.01863 0.18075 0.21516 1.17458 0.81376 0.78488 0.36583 0.93387 0.85386 0.69445 0.04391 0.05710 0.18916 1.17439 0.81400 0.75247 0.55753 0.93386 0.92292 0.75137 0.12687 0.08778 0.23850 1.17441 0.81397 0.75256 0.57775 0.91679 0.93903 0.74529 0.07075 0.16646 0.24176 1.17440 0.81397 0.75363 0.55675 0.93601 0.92329 0.74426 0.10898 0.07465 0.23902 1.17441 0.81399 0.75585 0.55811 0.91463 0.96239 0.72392 0.04136 0.18868 0.21494 1.17435 0.81389 0.74820 0.55293 0.91344 0.92636 0.78129 0.03242 0.10607 0.27221 1.17449 0.81400 0.77821 0.32278 0.79175 0.92986 0.80003 -0.07029 -0.05921 0.19732 1.17447 0.81408 0.77191 0.31561 0.85339 0.92833 0.76542 -0.09052 -0.20414 0.17482 1.17435 0.81406 0.74881 0.55320 0.90884 0.93669 0.78201 0.03008 0.16945 0.24690 1.17431 0.81409 0.74371 0.54514 0.93620 0.90149 0.80259 0.10753 0.06348 0.28258 1.17431 0.81412 0.74172 0.54414 0.90127 0.91873 0.81702 0.08835 0.16721 0.27216 1.17431 0.81411 0.74275 0.55517 0.93604 0.89012 0.80934 0.18476 0.04640 0.26879 1.17435 0.81432 0.74871 0.68848 0.78014 0.88904 0.96596 0.11959 0.16919 0.18698 0.50900 0.21993 0.51737 0.25420 0.51502 0.24801 0.51925 0.26695 0.50939 0.21311 0.51981 0.27814 0.51143 0.23758 0.51532 0.24222 0.51526 0.26760 0.51492 0.26603 0.49459 0.19417 0.49485 0.19509 0.51142 0.26402 0.51142 0.26404 0.51279 0.23976 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 30 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.259685 -0.271767 -0.684906 0.495977 0.308490 -0.285793 0.088595 -0.359689 -0.398776 -0.324960 -0.348277 -0.321170 0.321055 0.496640 -0.364382 -0.371115 -0.439012 -0.421790 -0.536766 0.271068 0.228435 0.236972 0.213808 0.277494 0.202048 0.250992 0.242460 0.217141 0.219055 0.311244 0.310062 0.224561 0.224535 0.247455 0.00000 -1.21681455e-01 1.35828413e+00 1.65240866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3093 3.4524 0.4200 3.4916 -40.9597 -107.8601 -119.3133 -23.3964 -2.0582 0.9926 48.4180 -18.4824 -29.9356 -23.3964 -2.0582 0.9926 -121.0335 31.1050 22.5604 -30.3108 16.9784 5.9735 8.1225 -6.5782 12.6287 -3.7082 -7217.2970 -1022.3208 -150.9732 -697.5871 -57.6001 -111.8371 -43.3778 -11.2444 -55.2934 -1979.9101 -2237.6276 -218.7488 29.3076 -25.6518 34.4279 0 -822.8146819 5.25E-9 2.199E-5 35.997603,-13.7412377,-22.2563652,-17.3946615,-1.5302491,0.7380074 C01 [X(C16H15N1O2)] -0.1216815 1.3582841 0.1652409 @ -0.000009255 -0.000011722 0.000004148 0.000002031 -0.000102869 -0.000012789 -0.000006292 -0.000007462 0.000031963 0.000014574 0.000017353 -0.000003731 0.000013311 -0.000047322 -0.000010291 -0.000028027 -0.000004155 0.000005231 -0.000011506 0.000155940 0.000028611 -0.000007048 -0.000008134 0.000005599 -0.000000300 -0.000003901 -0.000000403 -0.000012778 0.000013482 0.000000688 -0.000004482 0.000001528 -0.000005377 0.000020249 -0.000036434 -0.000014265 0.000002440 0.000004472 -0.000000648 0.000051822 -0.000019852 -0.000015865 0.000007994 0.000016346 0.000000666 0.000002840 -0.000003400 -0.000003877 -0.000008030 0.000014252 0.000001080 -0.000007958 -0.000000485 -0.000000445 0.000001329 -0.000002136 -0.000001548 0.000005591 -0.000001179 0.000006617 -0.000004763 -0.000000627 0.000001223 -0.000004398 0.000000121 -0.000000452 0.000006296 -0.000007316 0.000002426 0.000002378 -0.000001983 0.000000811 0.000000550 0.000009564 -0.000005040 -0.000001595 -0.000002643 0.000001406 -0.000005581 0.000005787 0.000003044 -0.000000583 -0.000006926 0.000000723 0.000002756 0.000000516 -0.000000606 -0.000016645 -0.000000612 -0.000013229 -0.000010763 0.000013106 -0.000011730 0.000002042 0.000006640 0.000002738 0.000003192 0.000007939 0.000002365 0.000000613 0.000002110 0.000000958 238.17669999999987 AuxInfo=1/0/N:19,8,9,6,10,11,17,18,15,16,12,4,5,14,13,7,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2s5;s4;s4;s5;s5;s6s7;s1;s3;s8s13;s9s13;s10s14;s11s14;s1;s6;s8;s9;s10;s11;s12;s15;s16;s17;s18;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000262536 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,8,9,6,10,11,17,18,15,16,12,4,5,14,13,7,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2s5;s4;s4;s5;s5;s6s7;s1;s3;s8s13;s9s13;s10s14;s11s14;s1;s6;s8;s9;s10;s11;s12;s15;s16;s17;s18;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18587.inp" -scrdir="/scratch/" chk=000262536-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 000262536 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000027 0.074499 0.020744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.753767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.7172996436 220 516 220 67 67 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 34 34 34 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 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,8,9,6,10,11,17,18,15,16,12,4,5,14,13,7,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2s5;s4;s4;s5;s5;s6s7;s1;s3;s8s13;s9s13;s10s14;s11s14;s1;s6;s8;s9;s10;s11;s12;s15;s16;s17;s18;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.537883 0.000000 12.871582 6.446753 0.000000 4.251225 4.293788 9.151192 0.000000 9.183230 2.407578 4.261258 5.121988 0.000000 5.714877 2.835169 8.006900 1.463755 3.831283 0.000000 8.087683 1.282135 5.754282 3.884155 1.495021 2.481799 0.000000 3.678426 5.287413 9.211945 1.430344 5.542706 2.550460 4.582668 0.000000 3.754202 5.063536 10.454298 1.422981 6.316269 2.486935 4.953139 2.438688 0.000000 9.168445 3.725736 3.730178 5.445528 1.424296 4.407100 2.584429 5.496122 6.786153 0.000000 10.514246 2.807186 3.724633 6.364767 1.425450 4.983284 2.502176 6.910617 7.453540 2.436951 0.000000 6.656214 2.407170 6.662045 2.548067 2.574904 1.371622 1.487013 3.100235 3.793503 3.035788 3.859201 0.000000 1.399324 7.138828 11.646368 2.855528 7.848229 4.318404 6.710623 2.444395 2.438038 7.922106 9.156872 5.298438 0.000000 11.624273 5.089142 1.390726 7.808818 2.870533 6.631956 4.363806 7.949222 9.091022 2.457652 2.453425 5.297803 10.366777 0.000000 2.381887 6.629640 10.502507 2.467385 6.934380 3.826524 5.976671 1.400007 2.814904 6.815744 8.308708 4.497531 1.421862 9.273279 0.000000 2.496636 6.463141 11.625713 2.478067 7.582906 3.797618 6.279328 2.831204 1.409753 7.911201 8.780099 5.016529 1.417492 10.286562 2.458713 0.000000 10.433581 4.874497 2.450287 6.829839 2.467173 5.811236 3.863999 6.787351 8.183325 1.404377 2.816710 4.440055 9.228723 1.426836 8.059883 9.284845 0.000000 11.639027 4.206445 2.450427 7.585198 2.467679 6.259615 3.806982 7.981383 8.745184 2.821563 1.399369 5.040738 10.312385 1.429402 9.362390 10.037244 2.454827 0.000000 1.466430 9.331990 14.098589 5.163526 10.252799 6.589020 9.046752 4.895507 4.302426 10.372879 11.526319 7.684240 2.452946 12.814102 3.728042 2.893976 11.681389 12.720418 0.000000 6.278382 2.425336 8.359445 2.191826 4.098688 1.100633 2.611478 3.506066 2.661166 4.964412 5.011998 2.093746 4.888502 6.968800 4.659102 4.069987 6.341263 6.375544 6.958302 0.000000 4.535489 5.204353 8.359685 2.191701 4.981087 2.797728 4.279249 1.095230 3.437903 4.700701 6.395549 2.826340 3.430502 7.153494 2.153937 3.926342 5.913189 7.340115 5.849037 3.879998 0.000000 4.654617 4.774315 10.638998 2.175304 6.402644 2.679487 4.946179 3.433795 1.096786 7.084129 7.388708 4.050474 3.429676 9.253768 3.911689 2.167184 8.487509 8.741472 4.959700 2.381879 4.348194 0.000000 8.289468 4.112248 4.595339 4.835319 2.194352 4.035092 2.844679 4.657732 6.234889 1.094567 3.441119 2.717440 7.101810 3.435003 5.913763 7.240902 2.147315 3.915823 9.552359 4.797449 3.766214 6.684593 0.000000 10.716959 2.417059 4.622255 6.482171 2.159303 5.033601 2.649753 7.230883 7.412650 3.418965 1.095260 4.131441 9.330659 3.453588 8.626044 8.791523 3.911660 2.176074 11.620460 4.820799 6.865297 7.187099 4.336306 0.000000 6.526331 3.372079 6.404386 2.838104 2.771419 2.147545 2.232016 2.848312 4.235666 2.674487 4.186043 1.094692 5.254169 5.112663 4.210129 5.267474 4.022480 5.158254 7.702313 3.084400 2.210062 4.723867 1.999974 4.700236 0.000000 2.555556 7.458900 10.752296 3.466997 7.478911 4.728453 6.681866 2.182162 3.908837 7.162224 8.888441 5.196648 2.167478 9.598389 1.094247 3.438385 8.303720 9.839290 4.019363 5.640344 2.501695 5.005597 6.172121 9.310558 4.707787 0.000000 2.792211 7.156595 12.597141 3.459935 8.484087 4.656425 7.119858 3.924985 2.169655 8.903186 9.618104 5.947045 2.194136 11.242360 3.458349 1.093887 10.289558 10.914721 2.595597 4.731301 5.020167 2.484330 8.277266 9.539838 6.289155 4.349852 0.000000 10.604319 5.850504 2.691228 7.300908 3.457478 6.443878 4.752854 7.048113 8.699039 2.171557 3.913677 5.086137 9.483629 2.186976 8.224070 9.696188 1.096968 3.450897 11.920643 7.096616 6.076367 9.115638 2.465636 5.008587 4.464825 8.324394 10.739373 0.000000 12.638751 4.844011 2.689941 8.524203 3.458824 7.152118 4.671425 9.000839 9.622389 3.918625 2.169285 5.999653 11.294957 2.189061 10.390464 10.948242 3.450384 1.097063 13.680892 7.152180 8.398010 9.533666 5.012869 2.514705 6.202049 10.899489 11.785951 4.360175 0.000000 13.722360 6.856124 1.016136 9.893052 4.859795 8.677894 6.321757 10.048744 11.152549 4.553988 4.054063 7.365828 12.467602 2.100843 11.366800 12.370899 3.373877 2.663771 14.914741 8.930286 9.238573 11.260061 5.492184 4.784063 7.213461 11.663716 13.312288 3.704384 2.469344 0.000000 13.019502 7.167593 1.016071 9.498334 4.863649 8.457749 6.350449 9.408882 10.849714 4.064065 4.551172 7.090120 11.853108 2.102708 10.638094 11.950479 2.668631 3.375879 14.302351 8.917228 8.484339 11.125539 4.752223 5.516447 6.684437 10.785801 12.958091 2.476252 3.703394 1.743986 0.000000 2.133455 9.240450 14.231594 5.218784 10.302643 6.583268 9.044765 5.129794 4.231311 10.512094 11.530457 7.739683 2.778065 12.925775 4.099355 2.882068 11.843835 12.759023 1.107073 6.851147 6.124554 4.756361 9.743616 11.562215 7.847715 4.518617 2.391188 12.139828 13.689409 15.018116 14.479997 0.000000 2.133269 9.236924 14.215895 5.214266 10.292482 6.577906 9.037736 5.125785 4.227510 10.495565 11.523736 7.732265 2.775592 12.911456 4.096391 2.879126 11.825747 12.750000 1.107074 6.847218 6.120560 4.752633 9.723060 11.559928 7.839093 4.516526 2.389425 12.117715 13.682724 15.004520 14.461047 1.810209 0.000000 2.049053 10.362396 14.916792 6.139755 11.175001 7.586553 10.019452 5.712577 5.366760 11.207911 12.479300 8.622809 3.326859 13.661639 4.430499 3.965212 12.480856 13.638660 1.099563 8.011071 6.584341 6.055307 10.337551 12.619055 8.555428 4.479783 3.689655 12.650236 14.621055 15.761146 15.068303 1.804983 1.805089 0.000000 C16H15NO2 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 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,8,9,6,10,11,17,18,15,16,12,4,5,14,13,7,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2s5;s4;s4;s5;s5;s6s7;s1;s3;s8s13;s9s13;s10s14;s11s14;s1;s6;s8;s9;s10;s11;s12;s15;s16;s17;s18;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3443131 0.1073279 0.0994589 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= 10440 NPrTT= 53745 LenC2= 8281 LenP2D= 26658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.518236625309 -822.514243803439 0.003992821870 -822.203227496270 0.311016307169 -822.684851948248 -0.481624451978 -822.700719182975 -0.015867234727 -822.796918966866 -0.096199783892 -822.809706848843 -0.012787881976 -822.813795448585 -0.004088599742 -822.814439934266 -0.000644485681 -822.814515500935 -0.000075566669 -822.814527573085 -0.000012072150 -822.814677575363 -0.000150002278 -822.814677046604 0.000000528759 -822.814677846840 -0.000000800235 -822.814677894750 -0.000000047910 -822.814677909988 -0.000000015238 -822.814677913686 -0.000000003698 -822.814677913880 -0.000000000195 -822.814677913884 -0.000000000003 -822.814677913877 0.000000000007 -822.814677914 20 8.186688223017e+02 -4.320499354718e+03 1.477298554859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907249. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.78D+03 3.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.98D+02 3.79D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.26D+00 1.47D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.43D-04 2.97D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.00D-07 2.27D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.45D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.04D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.930 -14.066 189.982 -0.349 0.051 78.319 861.025 -35.453 450.437 -0.880 0.256 115.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.200S Wed Mar 7 11:45:56 2018 -18.80188 -18.71810 -14.02075 -9.97331 -9.96147 -9.96036 -9.95741 -9.91624 -9.91388 -9.91321 -9.91304 -9.90994 -9.90966 -9.90725 -9.90437 -9.90263 -9.89995 -9.89945 -9.89470 -0.97728 -0.91047 -0.85189 -0.78486 -0.76400 -0.72177 -0.68948 -0.68152 -0.67525 -0.66761 -0.63873 -0.58383 -0.56134 -0.55988 -0.54920 -0.51792 -0.48763 -0.48134 -0.47967 -0.47268 -0.44649 -0.42945 -0.41982 -0.41244 -0.40428 -0.39398 -0.38521 -0.38128 -0.37592 -0.37304 -0.35280 -0.35038 -0.34661 -0.34651 -0.32857 -0.32228 -0.31771 -0.30730 -0.29736 -0.29053 -0.28492 -0.26693 -0.23895 -0.23329 -0.22598 -0.18724 -0.17955 -0.17902 -0.09266 -0.04461 -0.04049 -0.03339 0.00760 0.03696 0.04950 0.05217 0.08148 0.08559 0.09002 0.09825 0.10911 0.11150 0.12766 0.13216 0.14047 0.14947 0.15458 0.16033 0.16262 0.16492 0.17066 0.17712 0.18304 0.19213 0.20111 0.21250 0.21928 0.22520 0.23781 0.24513 0.25349 0.26407 0.26477 0.27701 0.27932 0.28319 0.28685 0.29059 0.29418 0.30291 0.31078 0.31678 0.32363 0.33051 0.33512 0.33744 0.34095 0.35485 0.35858 0.36128 0.36552 0.37197 0.38311 0.38528 0.38619 0.39525 0.39601 0.39742 0.40870 0.41367 0.42076 0.42835 0.42936 0.42955 0.43343 0.43658 0.44201 0.45416 0.47853 0.48540 0.49131 0.49986 0.50467 0.50542 0.52308 0.53857 0.54143 0.55535 0.57462 0.60660 0.61204 0.62538 0.63713 0.65502 0.65929 0.67446 0.69600 0.70983 0.72635 0.73652 0.75182 0.77420 0.77887 0.79091 0.79953 0.84404 0.85403 0.86217 0.89624 0.89929 0.91419 0.93009 0.93876 0.95663 0.97092 0.99089 1.00224 1.01973 1.02943 1.03898 1.04045 1.05301 1.05526 1.07846 1.08815 1.12281 1.13977 1.14231 1.16256 1.20591 1.22791 1.23922 1.27238 1.32870 1.35064 1.38425 1.42837 1.45310 1.46856 1.53066 1.69882 1.77500 22.25452 22.39328 22.49569 22.50573 22.51855 22.56594 22.57367 22.57658 22.60269 22.65282 22.71369 22.71940 22.72568 22.76820 22.78937 22.79982 31.48058 41.54782 41.58099 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 30 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.259679 -0.271755 -0.684944 0.495985 0.308599 -0.285825 0.088590 -0.359704 -0.398779 -0.325052 -0.348352 -0.321132 0.321027 0.496759 -0.364415 -0.371111 -0.438960 -0.422003 -0.536767 0.271076 0.228447 0.236996 0.213825 0.277528 0.202042 0.251012 0.242468 0.217155 0.219101 0.311247 0.310072 0.224561 0.224531 0.247456 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 O O N C C C C C C C C C C C C C C C C -0.259679 -0.271755 -0.063625 0.495985 0.308599 -0.014749 0.088590 -0.131258 -0.161783 -0.111227 -0.070823 -0.119090 0.321027 0.496759 -0.113403 -0.128643 -0.221804 -0.202901 0.159781 0.00000 1.35651561e-01 -1.36694740e+00 1.50960420e-02 4.78930362e+02 -1.40656800e+01 1.89981956e+02 -3.48939240e-01 5.07408859e-02 7.83194688e+01 -5.4073 -2.8374 -0.0012 -0.0004 0.0008 2.7698 21.1578 25.8622 42.0169 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8790 25.8106 42.0123 58.6844 95.3597 111.8890 144.1101 148.0738 184.2205 190.9393 236.3024 240.5770 289.2643 291.8742 365.5117 373.4644 405.2311 406.5361 408.3671 413.1486 419.2568 435.1563 503.4410 504.6883 520.4937 542.8588 602.4473 632.8775 634.7856 671.5017 718.3135 733.0696 760.5378 792.4960 812.3934 815.5640 825.4964 834.4502 846.2207 878.1884 881.4065 944.1389 948.6464 967.3348 985.0133 993.9975 996.8831 998.9988 1013.5494 1014.2785 1034.4481 1112.5307 1113.1472 1130.6485 1156.4514 1178.1393 1187.5258 1216.5286 1231.5652 1242.5698 1291.0084 1305.4403 1317.0820 1319.0012 1349.7010 1380.8958 1385.8697 1431.1811 1436.5257 1446.3887 1466.7147 1471.8410 1500.1570 1506.2746 1518.7216 1568.5818 1572.6260 1616.8253 1626.9819 1635.3834 1645.4913 2964.1749 3054.1125 3092.6750 3119.3435 3122.3425 3128.4390 3130.0094 3138.2552 3143.1391 3155.6716 3159.9675 3164.3294 3169.2759 3560.3064 3700.4836 3.4954 4.0177 5.4829 4.9392 5.1894 3.9303 4.5380 3.4767 5.9507 1.8832 4.3143 1.5014 5.0607 4.3104 3.9382 4.0478 4.2882 1.3883 1.3083 1.5662 2.9157 4.9449 2.8614 4.5684 2.3841 4.8438 6.4926 6.8679 6.9143 3.2342 5.5187 3.3449 3.6110 6.1335 1.3239 1.3262 5.5813 1.5857 1.7400 4.4037 1.9973 1.3809 1.3954 1.3612 8.8048 3.3191 1.3526 2.6432 1.2286 1.6453 2.3692 1.2627 1.3753 1.2270 1.3298 1.2648 1.1611 1.4690 2.9499 2.5620 1.4515 1.5794 2.0577 1.7937 2.0370 4.0545 4.4050 3.7191 1.1897 4.4578 1.0498 1.0797 2.8572 6.4216 3.1033 6.8152 6.7667 6.0529 4.8039 2.9479 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