Gaussian 09 GINC-KIMIK2027 CBGUSER 000245928 EM64L-G09RevD.01 31-Jan-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 271.59569999999985 0 1 AuxInfo=1/0/N:13,17,18,15,16,19,14,9,11,10,12,1,6,8,7,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1,19.1/rA:28ClO1O1O1NNN2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s2s5s9;s3s6s9;s4s5s6;s5;s8;s14;s14;s15;s16;s1s17s18;s9;s6;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31909.inp" -scrdir="/scratch/" chk=000245928.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245928 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 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 13 13 13 14 14 15 15 16 16 17 17 18 18 19 10 11 12 10 12 13 11 12 21 8 9 14 10 11 20 22 23 24 15 16 17 25 18 26 19 27 19 28 1.7215 1.2071 1.2061 1.2106 1.4206 1.4244 1.4913 1.4167 1.426 1.0346 1.2486 1.498 1.4384 1.5333 1.5286 1.1352 1.1052 1.1061 1.1037 1.4094 1.4108 1.3943 1.0934 1.3947 1.0936 1.3988 1.0912 1.3984 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 12 8 7 7 7 7 10 10 11 2 2 5 3 3 6 4 4 5 5 5 5 22 22 23 8 8 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 12 21 21 9 14 10 11 20 11 20 20 5 9 9 6 9 9 5 6 6 22 23 24 23 24 24 15 16 16 17 25 25 18 26 26 19 27 27 19 28 28 17 18 18 125.3186 118.1066 116.557 126.2957 117.6826 116.0035 114.2755 119.0257 105.6281 105.6715 114.0291 117.1256 107.1798 107.4777 120.6753 122.4441 116.8791 119.6411 124.093 116.2647 123.2961 120.6871 115.9651 110.4431 109.9761 110.3192 108.9469 108.4982 108.6109 125.2204 114.1085 120.6709 119.6808 120.1206 120.1987 119.585 119.9159 120.4991 118.9026 120.5635 120.5339 118.9554 120.5098 120.5348 118.8921 118.9025 122.2054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 10 10 13 13 10 10 10 12 12 12 12 12 21 21 11 11 21 21 9 8 8 8 7 7 7 7 11 11 20 20 7 7 10 10 20 20 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 15 15 27 27 16 16 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 8 9 9 9 14 14 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 9 2 9 4 6 4 6 22 23 24 22 23 24 3 9 3 9 4 5 4 5 14 10 11 20 15 16 2 5 2 5 2 5 3 6 3 6 3 6 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 1 18 1 18 1 17 1 17 174.4565 -5.1004 -7.1325 173.3106 176.4811 -6.124 -1.952 175.4429 149.8388 29.561 -90.221 -31.6107 -151.8884 88.3295 -176.2354 3.3874 5.3867 -174.9904 -175.4348 7.0971 2.9669 -174.5012 -179.959 -117.1385 118.097 0.2827 1.61 -178.5826 78.5448 -101.9067 -164.1673 15.3811 -43.3973 136.1512 -77.6571 102.7387 165.0786 -14.5256 44.4652 -135.139 179.8153 -0.1512 0.0197 -179.9469 -179.8678 0.145 -0.0507 179.9621 0.0194 -179.9726 179.9859 -0.0061 0.0416 -179.9796 -179.9713 0.0076 179.9799 -0.0286 -0.0281 179.9635 179.9893 -0.0023 0.0104 -179.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7789 LenP2D= 25306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.22D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00204 0.00400 0.00770 0.01015 0.01188 0.01266 0.01418 0.01829 0.01979 0.02048 0.02071 0.02105 0.02107 0.02122 0.02134 0.02139 0.02414 0.03233 0.04129 0.04938 0.06879 0.07157 0.07490 0.07952 0.08904 0.15158 0.15304 0.15972 0.15989 0.15998 0.16007 0.16015 0.16516 0.16715 0.18379 0.19474 0.21976 0.22800 0.23431 0.23751 0.24330 0.24860 0.24933 0.25008 0.25096 0.25345 0.26876 0.28626 0.28930 0.30116 0.30697 0.31950 0.32898 0.33047 0.33194 0.33677 0.34349 0.34399 0.34617 0.34675 0.34899 0.38758 0.40387 0.40886 0.41623 0.41722 0.42209 0.44328 0.44663 0.45162 0.46025 0.46308 0.47869 0.66855 0.87973 0.99622 1.01441 RFO step: Lambda=-9.91289068D-08. 1 2 0.00104470 0.00000068 0.00000047 0.00000017 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 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 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 3.43240 2.37297 2.36956 2.37308 2.66961 2.67479 2.80417 2.64551 2.66875 1.93755 2.45175 2.87474 2.71572 2.89881 2.89140 2.08363 2.08243 2.07713 2.08104 2.69048 2.67999 2.65586 2.06744 2.66368 2.06782 2.67307 2.06693 2.66326 2.06562 2.16532 2.08474 2.03206 2.22109 2.05557 2.00583 1.92934 2.00713 1.84969 1.85029 1.93041 2.00890 1.90695 1.91561 2.13534 2.11943 2.02608 2.13581 2.15498 1.99092 2.13797 2.11756 2.02613 1.92569 1.87645 1.91259 1.92057 1.89607 1.93265 2.18315 2.00122 2.09881 2.08975 2.08375 2.10968 2.10054 2.06891 2.11373 2.07680 2.11058 2.09580 2.06697 2.11165 2.10456 2.07317 2.07652 2.13349 2.97876 -0.23535 -0.11132 2.95775 3.11957 -0.08077 -0.07212 3.01073 2.02299 -0.07159 -2.17322 -1.07095 3.11766 1.01602 -2.99838 0.19976 0.10066 -2.98438 -3.09924 0.10036 0.08387 -2.99972 -3.13862 -2.06786 2.07257 -0.00299 0.00690 -3.13617 1.55336 -1.51643 -2.69111 0.52229 -0.52702 2.68638 -1.54361 1.54073 2.70120 -0.49765 0.54168 -2.65716 3.14056 0.00000 0.00053 -3.14003 -3.14093 0.00078 -0.00074 3.14098 -0.00009 -3.14100 3.14045 -0.00046 0.00051 -3.14134 -3.14121 0.00012 -3.14128 -0.00014 -0.00036 3.14078 3.14107 -0.00007 -0.00027 -3.14141 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00013 0.00004 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00002 0.00011 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00002 -0.00003 0.00007 -0.00003 0.00001 0.00005 0.00003 0.00001 -0.00007 0.00022 -0.00002 -0.00006 -0.00010 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00002 0.00000 -0.00007 -0.00006 -0.00008 -0.00006 -0.00009 -0.00005 0.00010 0.00015 0.00007 0.00001 -0.00006 0.00001 0.00012 -0.00013 -0.00002 0.00005 -0.00001 0.00001 0.00007 -0.00008 0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00005 0.00030 0.00004 0.00029 -0.00057 -0.00032 -0.00056 -0.00031 -0.00003 -0.00013 -0.00006 -0.00004 -0.00014 -0.00008 0.00079 0.00100 0.00019 0.00039 -0.00015 -0.00039 0.00044 0.00020 -0.00016 -0.00002 0.00011 0.00001 -0.00024 -0.00020 0.00076 0.00051 0.00062 0.00036 0.00086 0.00061 -0.00089 -0.00110 -0.00073 -0.00094 -0.00095 -0.00116 0.00000 0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00006 0.00005 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00002 0.00004 0.00001 -0.00007 0.00001 -0.00006 0.00006 -0.00001 0.00000 0.00001 0.00048 0.00014 -0.00012 -0.00018 -0.00006 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00016 -0.00011 -0.00011 0.00000 0.00010 0.00047 0.00024 -0.00001 -0.00007 -0.00019 0.00005 -0.00001 0.00021 0.00002 -0.00002 -0.00001 -0.00003 0.00009 -0.00006 -0.00004 -0.00002 0.00006 -0.00007 -0.00004 -0.00001 -0.00017 0.00004 0.00024 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00043 0.00031 0.00009 -0.00003 -0.00004 -0.00021 0.00029 0.00012 0.00052 0.00079 0.00052 0.00021 0.00048 0.00021 0.00053 0.00057 0.00022 0.00025 -0.00044 -0.00027 -0.00013 0.00004 -0.00002 -0.00010 -0.00012 -0.00022 -0.00020 -0.00017 -0.00001 0.00011 -0.00007 0.00005 0.00024 0.00035 -0.00043 -0.00047 -0.00040 -0.00044 -0.00059 -0.00063 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00004 -0.00003 -0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00004 0.00004 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00015 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00011 0.00002 0.00000 -0.00006 0.00070 0.00012 -0.00018 -0.00028 -0.00007 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00005 0.00019 -0.00013 -0.00015 0.00002 0.00010 0.00039 0.00018 -0.00009 -0.00012 -0.00028 0.00001 0.00009 0.00035 0.00009 -0.00001 -0.00007 -0.00002 0.00020 -0.00019 -0.00007 0.00003 0.00005 -0.00005 0.00003 -0.00009 -0.00013 0.00005 0.00020 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00005 0.00005 0.00000 -0.00003 -0.00006 0.00008 0.00048 0.00061 0.00013 0.00026 -0.00062 -0.00053 -0.00027 -0.00019 0.00049 0.00066 0.00046 0.00017 0.00034 0.00014 0.00132 0.00156 0.00040 0.00064 -0.00059 -0.00067 0.00031 0.00023 -0.00019 -0.00011 -0.00001 -0.00021 -0.00045 -0.00037 0.00076 0.00062 0.00055 0.00041 0.00109 0.00096 -0.00132 -0.00157 -0.00113 -0.00138 -0.00154 -0.00179 0.00004 0.00001 -0.00004 -0.00007 0.00002 0.00002 0.00009 0.00009 -0.00004 -0.00006 -0.00001 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 0.00004 0.00006 0.00006 0.00009 0.00001 -0.00001 -0.00002 -0.00005 3.43255 2.37299 2.36958 2.37306 2.66962 2.67477 2.80412 2.64562 2.66877 1.93755 2.45168 2.87544 2.71584 2.89864 2.89112 2.08356 2.08244 2.07715 2.08103 2.69047 2.67999 2.65589 2.06743 2.66372 2.06781 2.67303 2.06692 2.66323 2.06561 2.16527 2.08493 2.03193 2.22093 2.05559 2.00593 1.92974 2.00732 1.84960 1.85017 1.93012 2.00890 1.90704 1.91596 2.13542 2.11943 2.02601 2.13579 2.15518 1.99073 2.13790 2.11758 2.02617 1.92564 1.87648 1.91250 1.92044 1.89611 1.93284 2.18311 2.00126 2.09882 2.08976 2.08376 2.10967 2.10055 2.06890 2.11373 2.07676 2.11061 2.09582 2.06692 2.11170 2.10456 2.07315 2.07646 2.13357 2.97924 -0.23474 -0.11119 2.95801 3.11895 -0.08131 -0.07238 3.01054 2.02348 -0.07093 -2.17276 -1.07079 3.11799 1.01616 -2.99706 0.20133 0.10107 -2.98374 -3.09983 0.09969 0.08418 -2.99949 -3.13881 -2.06798 2.07256 -0.00320 0.00645 -3.13655 1.55411 -1.51581 -2.69056 0.52270 -0.52593 2.68733 -1.54493 1.53916 2.70007 -0.49903 0.54015 -2.65895 3.14060 0.00001 0.00049 -3.14010 -3.14091 0.00080 -0.00065 3.14106 -0.00013 -3.14107 3.14045 -0.00049 0.00045 -3.14137 -3.14127 0.00009 -3.14124 -0.00007 -0.00029 3.14087 3.14108 -0.00009 -0.00029 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000019 0.004707 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.544669e-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 R28 R29 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 13 13 13 14 14 15 15 16 16 17 17 18 18 19 10 11 12 10 12 13 11 12 21 8 9 14 10 11 20 22 23 24 15 16 17 25 18 26 19 27 19 28 1.8163 1.2557 1.2539 1.2558 1.4127 1.4154 1.4839 1.3999 1.4122 1.0253 1.2974 1.5212 1.4371 1.534 1.5301 1.1026 1.102 1.0992 1.1012 1.4237 1.4182 1.4054 1.094 1.4096 1.0942 1.4145 1.0938 1.4093 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 11 11 12 8 7 7 7 7 10 10 11 2 2 5 3 3 6 4 4 5 5 5 5 22 22 23 8 8 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 12 21 21 9 14 10 11 20 11 20 20 5 9 9 6 9 9 5 6 6 22 23 24 23 24 24 15 16 16 17 25 25 18 26 26 19 27 27 19 28 28 17 18 18 124.0637 119.4467 116.4284 127.2589 117.7754 114.9254 110.5433 115.0002 105.9795 106.014 110.6041 115.1014 109.26 109.7564 122.3457 121.4345 116.0857 122.3729 123.471 114.0714 122.4966 121.3272 116.0885 110.3337 107.5124 109.5833 110.0408 108.6366 110.7325 125.0851 114.6617 120.2532 119.7339 119.3901 120.876 120.3522 118.54 121.1078 118.9922 120.9276 120.0802 118.4286 120.9889 120.5826 118.7841 118.9758 122.24 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 10 10 13 13 10 10 10 12 12 12 12 12 21 21 11 11 21 21 9 8 8 8 7 7 7 7 11 11 20 20 7 7 10 10 20 20 8 8 16 16 8 8 15 15 14 14 25 25 14 14 26 26 15 15 27 27 16 16 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 8 9 9 9 14 14 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 9 2 9 4 6 4 6 22 23 24 22 23 24 3 9 3 9 4 5 4 5 14 10 11 20 15 16 2 5 2 5 2 5 3 6 3 6 3 6 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 1 18 1 18 1 17 1 170.6704 -13.4847 -6.3781 169.4669 178.7382 -4.6279 -4.132 172.5019 115.9086 -4.1017 -124.5164 -61.3611 178.6286 58.2139 -171.7944 11.4456 5.7676 -170.9923 -177.5734 5.7501 4.8052 -171.8713 -179.8296 -118.4799 118.7497 -0.1714 0.3952 -179.6896 89.0007 -86.8852 -154.1891 29.925 -30.1961 153.918 -88.4423 88.2771 154.7671 -28.5134 31.0362 -152.2443 179.9409 0.0001 0.0301 -179.9107 -179.9622 0.045 -0.0425 179.9647 -0.0052 -179.9662 179.9347 -0.0263 0.0292 -179.9857 -179.9781 0.007 -179.9819 -0.0078 -0.0205 179.9535 179.9698 -0.0041 -0.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.59569999999985 AuxInfo=1/0/N:13,17,18,15,16,19,14,9,11,10,12,1,6,8,7,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1,19.1/rA:28ClO1O1O1NNN2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s2s5s9;s3s6s9;s4s5s6;s5;s8;s14;s14;s15;s16;s1s17s18;s9;s6;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.855970 0.000000 8.872297 4.756432 0.000000 10.962007 4.605996 4.563314 0.000000 9.691500 2.285758 4.094075 2.321090 0.000000 9.699941 4.074711 2.269770 2.293641 2.416753 0.000000 6.689230 3.035464 3.044772 4.839636 3.330520 3.325194 0.000000 5.923064 3.595708 3.625792 6.069272 4.434380 4.434099 1.248642 0.000000 8.127546 2.407011 2.420409 4.152945 2.517608 2.502094 1.497974 2.311060 0.000000 8.813897 1.207082 3.731732 3.630132 1.420568 2.875529 2.415008 3.299496 1.533254 0.000000 8.816686 3.719825 1.206105 3.614635 2.895404 1.416703 2.412006 3.304055 1.528645 2.612452 0.000000 10.098599 3.606820 3.603918 1.210570 1.424366 1.425958 3.734120 4.937413 2.946534 2.527131 2.536155 0.000000 10.479746 2.756818 5.581903 2.774738 1.491345 3.769136 4.543794 5.580770 3.886683 2.497656 4.385740 2.480395 0.000000 4.489771 4.710407 4.733497 7.045773 5.536884 5.540106 2.317524 1.438382 3.667059 4.509986 4.513281 6.002642 6.562475 0.000000 3.984638 5.325551 5.301259 7.001433 5.778259 5.768138 2.857835 2.528546 4.353836 5.022895 5.004277 6.114528 6.692084 1.409370 0.000000 3.985248 5.586872 5.650089 8.361427 6.731566 6.748246 3.539504 2.391001 4.691018 5.567144 5.589442 7.273137 7.734689 1.410754 2.450512 0.000000 2.692107 6.592283 6.574149 8.279563 7.118076 7.112557 4.245597 3.778342 5.737921 6.377196 6.362897 7.449725 7.946548 2.424126 1.394277 2.819404 0.000000 2.691924 6.804873 6.858696 9.456956 7.911103 7.927906 4.731066 3.687660 5.997716 6.813835 6.832627 8.426261 8.841864 2.424514 2.818266 1.394703 2.448969 0.000000 1.721536 7.217976 7.236005 9.400066 8.056177 8.063239 4.988278 4.202186 6.412433 7.136678 7.139542 8.481164 8.914264 2.768235 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0.000000 9.837759 3.637930 3.647560 1.255779 1.415438 1.412242 3.518992 4.782582 2.902705 2.497835 2.519556 0.000000 10.300192 2.826545 5.604113 2.765068 1.483900 3.740317 4.408993 5.491364 3.873299 2.501764 4.368792 2.464769 0.000000 4.613502 4.847390 4.867209 6.758118 5.370342 5.355854 2.307485 1.437099 3.658278 4.526736 4.524268 5.749647 6.388926 0.000000 4.096587 5.455798 5.453369 6.562029 5.521305 5.507494 2.803801 2.538585 4.321746 5.003757 4.994521 5.750711 6.410848 1.423743 0.000000 4.094397 5.752393 5.786437 8.129019 6.621168 6.610297 3.566004 2.403606 4.718601 5.625023 5.627226 7.075342 7.617793 1.418187 2.464319 0.000000 2.788239 6.743335 6.740545 7.794699 6.855877 6.846048 4.205465 3.798197 5.719753 6.371210 6.362463 7.068992 7.646628 2.446851 1.405418 2.835309 0.000000 2.786671 6.992019 7.019536 9.162055 7.777306 7.769275 4.756229 3.716964 6.032578 6.877376 6.877917 8.191635 8.691667 2.453237 2.847801 1.409558 2.472673 0.000000 1.816347 7.396112 7.407563 8.991435 7.852675 7.844979 4.982236 4.230092 6.423908 7.169028 7.164791 8.163535 8.680042 2.797164 2.429655 2.421679 1.414529 1.409338 0.000000 8.413266 2.611367 2.653555 5.142388 3.377933 3.343314 2.170365 2.371605 1.102610 2.164413 2.167340 3.887001 4.649554 3.808703 4.771833 4.584904 6.114656 5.975977 6.598722 0.000000 10.060863 5.089261 2.555549 2.502741 3.302404 1.025305 3.991387 5.103179 3.396623 3.852033 2.085396 2.065464 4.515884 6.047828 6.104152 7.293131 7.378445 8.397099 8.409464 4.205818 0.000000 11.372367 3.508550 5.976172 2.793411 2.133716 4.042915 5.287488 6.387824 4.533268 3.201926 4.806060 2.766381 1.101974 7.374227 7.436888 8.597006 8.696436 9.715237 9.735166 5.240597 4.682168 0.000000 10.169641 2.321145 6.068739 3.837881 2.095650 4.492399 4.524031 5.422838 4.025575 2.517059 4.847847 3.367214 1.099171 6.305043 6.442560 7.416886 7.641082 8.486378 8.561375 4.625673 5.367523 1.803523 0.000000 10.075069 3.649882 6.114371 2.692173 2.123707 4.087656 4.677741 5.806597 4.456727 3.244408 4.872374 2.731826 1.101238 6.501739 6.280825 7.792590 7.415077 8.741322 8.552327 5.353533 4.757987 1.789603 1.810500 0.000000 4.967661 5.151916 5.133101 5.615392 4.807605 4.790049 2.528521 2.795567 4.001623 4.541221 4.526249 4.915165 5.659253 2.180091 1.094041 3.449837 2.179507 3.941687 3.430992 4.680595 5.351265 6.665133 5.825749 5.427187 0.000000 4.972150 5.679378 5.727860 8.479142 6.817179 6.806214 3.854150 2.563912 4.712538 5.666528 5.673159 7.342701 7.853222 2.165981 3.444928 1.094242 3.929158 2.185859 3.425871 4.325065 7.518448 8.773989 7.586492 8.170697 4.336836 0.000000 2.909821 7.402956 7.388806 7.961374 7.269019 7.259750 4.906382 4.709219 6.424466 6.972260 6.960220 7.387386 7.955435 3.446352 2.179826 3.928880 1.093771 3.455744 2.179025 6.943473 7.717345 8.999582 8.019560 7.577014 2.529009 5.022849 0.000000 2.918231 7.790492 7.825142 10.200497 8.742918 8.736357 5.716831 4.586938 6.901864 7.764844 7.767713 9.197447 9.654008 3.449635 3.940783 2.183637 3.459423 1.093081 2.179135 6.719316 9.365239 10.669781 9.389911 9.746601 5.034722 2.537695 4.351297 0.000000 0.7225957 0.1309001 0.1283186 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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7826 LenP2D= 25378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1327.68894285326 -1326.92932218183 0.759620671428 -1327.60203156403 -0.672709382201 -1328.08052469688 -0.478493132850 -1328.08970113422 -0.009176437335 -1328.11472935069 -0.025028216469 -1328.11605707429 -0.001327723598 -1328.11662862974 -0.000571555451 -1328.11672609029 -0.000097460555 -1328.11674564898 -0.000019558685 -1328.11674674465 -0.000001095673 -1328.11681423620 -0.000067491546 -1328.11681387513 0.000000361068 -1328.11681450421 -0.000000629082 -1328.11681459163 -0.000000087417 -1328.11681461539 -0.000000023759 -1328.11681461793 -0.000000002542 -1328.11681461806 -0.000000000136 -1328.11681461807 -0.000000000003 -1328.11681461808 -0.000000000010 -1328.11681462 20 1.323796288553e+03 -5.974192324650e+03 1.895544038467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41215871e-01 2.21529825e-01 3.53343133e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.042101478 -0.001419660 0.016117082 0.019202832 0.068831733 -0.009646063 0.029808057 -0.048579162 -0.047040110 -0.046899659 -0.016817129 0.042974061 -0.001866962 -0.001852000 0.003567627 0.005354134 0.012539150 0.003368174 -0.029326067 -0.014358303 0.035930852 0.037036015 0.016027881 -0.038362731 -0.001962070 0.004861033 -0.015295938 -0.025241446 -0.062819825 0.008474911 -0.037446206 0.035058176 0.042136458 0.043589820 0.010612224 -0.042635972 -0.003523858 0.002654924 -0.000278250 -0.012665282 0.000562776 -0.005086576 -0.008347407 -0.002951396 0.006194010 -0.003378105 0.001518637 -0.005676117 -0.004733532 -0.003007461 0.007228886 0.004793074 0.003103373 -0.007231674 -0.019439955 0.001224332 -0.009071759 0.004125915 -0.004747405 0.015732170 0.002718987 0.007964330 0.000009054 0.004211206 -0.002546071 -0.001446575 0.002940250 -0.005055428 -0.000690342 0.000340635 -0.000322141 -0.000104093 -0.001730364 0.000152576 -0.000949541 -0.002587941 -0.000450745 0.000395350 0.001214111 -0.000445260 0.001612082 0.001712338 0.000260840 -0.000224977 0.068831733 0.021069395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1328.13688388142 -1328.13692889527 -0.000045013848 -1328.13692907544 -0.000000180167 -1328.13692911579 -0.000000040348 -1328.13692918591 -0.000000070124 -1328.13692919439 -0.000000008474 -1328.13692919454 -0.000000000150 -1328.13692919459 -0.000000000049 -1328.13692919455 0.000000000031 -1328.13692919 9 1.323011339096e+03 -5.960638997591e+03 1.889138683093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.16218 0.54117 0.26152 0.66006 -0.76622 -1.68543 1.70713 -1.80273 -0.58930 -0.36321 1.00162 0.00164 0.09855 0.18236 0.10238 -0.26419 -0.09155 -1.30193 0.43096 -0.20804 -0.20097 -0.11938 0.51286 -0.06680 -0.13981 0.09290 0.00853 0.14107 -0.19630 0.28981 -1.09200 -0.16461 -1.37559 -0.26067 0.47568 0.46336 1.54858 -0.08241 0.29895 0.53998 0.36493 -1.29870 -0.12553 1.65907 -2.40556 -1.23926 -1.49074 -0.74801 0.14271 2.37654 0.77299 0.81840 -0.01218 -0.00815 0.11526 -0.00009 -0.08310 0.05267 -0.27061 -0.09399 0.00610 0.00673 0.00009 -0.08927 0.00253 0.13071 -0.01095 0.01346 0.00835 -0.07822 -0.01210 -0.00058 0.00025 -0.04364 0.00337 0.00279 0.00028 -0.05515 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74384 1.22401 0.97470 1.01026 1.09074 0.92744 1.78525 1.80223 1.79992 0.22855 0.22775 0.22743 0.70198 0.91225 0.88848 0.61842 0.96805 0.89709 1.13256 0.85911 0.98031 0.85628 1.14387 1.06147 1.16032 0.39336 0.21574 0.39337 1.13256 0.85911 0.98161 0.85243 1.11892 1.16342 1.08189 0.37911 0.31482 0.29948 1.13254 0.85915 0.97758 0.85657 1.03580 1.28398 1.05394 0.32429 0.41360 0.28890 1.15923 0.83100 0.83038 0.69252 1.08094 0.96103 1.03887 0.29339 0.08294 0.20212 1.15917 0.83106 0.83303 0.71228 1.09106 1.00231 1.03289 0.31962 0.21841 0.16095 1.16012 0.82990 0.91125 0.90394 0.86766 0.84348 1.07511 -0.01411 0.27105 0.24211 1.16003 0.82989 0.91423 0.84052 0.90006 0.80113 1.12456 -0.01626 0.24924 0.24627 1.17431 0.81386 0.73728 0.66836 0.83318 0.86893 0.93293 0.05405 0.03913 0.23185 1.17454 0.81408 0.79136 0.25964 0.79472 0.88501 0.80031 0.12339 0.05479 0.08156 1.17454 0.81410 0.79286 0.25452 0.78177 0.89447 0.80536 0.14981 0.10678 0.06963 1.17446 0.81446 0.79693 0.12773 0.81348 0.84991 0.83810 0.11009 0.15939 0.07889 1.17424 0.81437 0.73647 0.70621 0.92609 0.87571 0.89073 0.17688 0.14009 0.15174 1.17439 0.81407 0.77149 0.34553 0.85711 0.82382 0.90283 -0.02500 0.19491 -0.01558 1.17439 0.81408 0.75761 0.53772 0.94503 0.75850 0.90474 0.09373 0.20639 0.07104 1.17443 0.81404 0.76082 0.55224 0.91019 0.75097 0.93787 0.02619 0.21427 0.17039 1.17439 0.81409 0.75475 0.52743 0.89798 0.78263 0.93478 -0.07460 0.21436 0.15083 1.17438 0.81412 0.75476 0.51886 0.94282 0.78507 0.89131 0.11092 0.20854 -0.01960 1.17454 0.81397 0.75709 0.64548 0.78831 0.82014 0.91303 -0.03385 0.22300 0.01248 0.50107 0.18940 0.47992 0.15278 0.50814 0.23761 0.50428 0.22811 0.50751 0.23265 0.50844 0.21242 0.50946 0.22386 0.51002 0.22836 0.51013 0.22472 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 Cl O O O N N N N C C C C C C C C C C C H H H H H H H H H -0.028381 -0.196379 -0.183334 -0.226341 -0.172432 -0.360793 -0.090516 -0.049661 -0.353875 0.220600 0.156152 0.236558 -0.592528 0.156446 -0.263244 -0.311406 -0.176643 -0.181176 -0.114179 0.309537 0.367301 0.254248 0.267612 0.259841 0.279139 0.266684 0.261624 0.265146 0.00000 1.62698908e-01 1.84496207e-01 4.92794553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4135 0.4689 1.2526 1.3999 -112.9905 -123.2419 -118.6724 -1.4065 -2.6319 -0.8840 5.3111 -4.9403 -0.3708 -1.4065 -2.6319 -0.8840 -135.2126 -38.0962 15.7327 -42.4257 24.2437 -52.7446 -1.8289 18.2561 26.5292 -28.0150 -8875.3099 -923.5215 -1060.1283 -140.4977 -317.0241 -14.7726 -44.6914 -251.9247 -88.7121 -1574.6559 -1633.7767 -377.0767 32.5241 -140.5831 -85.8412 0 -1328.1369292 7.967E-9 3.189E-5 3.9486763,-3.6730232,-0.275653,-1.0457207,-1.9567248,-0.6572258 C01 [X(C11H9Cl1N4O3)] 0.1626989 0.1844962 0.4927946 @ 0.000002728 0.000004439 -0.000002163 0.000014639 0.000009792 -0.000020703 -0.000001035 -0.000032860 -0.000010234 0.000012275 0.000019793 0.000002539 -0.000006673 0.000034987 0.000003477 -0.000009274 -0.000018733 0.000047739 0.000112999 0.000010117 -0.000014362 -0.000022266 -0.000018399 0.000041173 -0.000200076 -0.000027483 -0.000041089 0.000017756 -0.000053116 -0.000002357 0.000025651 0.000074427 -0.000003472 -0.000010037 0.000021536 -0.000015599 0.000024920 -0.000036763 0.000046623 0.000042609 0.000000103 0.000006138 -0.000012642 0.000004352 -0.000009646 -0.000013989 -0.000004758 -0.000000816 0.000014855 0.000004210 0.000004941 0.000016034 -0.000001938 0.000001737 -0.000009393 0.000001355 -0.000002782 0.000019844 0.000002059 0.000019820 0.000007859 -0.000005753 0.000003657 -0.000005644 0.000016250 -0.000012624 -0.000021320 0.000006997 -0.000034092 -0.000004956 -0.000015030 -0.000010936 0.000003086 0.000004942 0.000001301 0.000001070 -0.000005552 -0.000000324 0.000000332 0.000009020 0.000000783 0.000000646 -0.000003994 0.000001270 271.59569999999985 AuxInfo=1/0/N:13,17,18,15,16,19,14,9,11,10,12,1,6,8,7,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1,19.1/rA:28ClO1O1O1NNN2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s2s5s9;s3s6s9;s4s5s6;s5;s8;s14;s14;s15;s16;s1s17s18;s9;s6;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000245928 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H9ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.59569999999985 0 1 AuxInfo=1/0/N:13,17,18,15,16,19,14,9,11,10,12,1,6,8,7,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1,19.1/rA:28ClO1O1O1NNN2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s2s5s9;s3s6s9;s4s5s6;s5;s8;s14;s14;s15;s16;s1s17s18;s9;s6;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-697.inp" -scrdir="/scratch/" chk=000245928-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 000245928 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 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000050 0.097785 0.032332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.291990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.3520607069 216 504 216 72 72 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 28 28 28 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 0 271.59569999999985 AuxInfo=1/0/N:13,17,18,15,16,19,14,9,11,10,12,1,6,8,7,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1,19.1/rA:28ClO1O1O1NNN2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s2s5s9;s3s6s9;s4s5s6;s5;s8;s14;s14;s15;s16;s1s17s18;s9;s6;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.128942 0.000000 9.137112 4.747222 0.000000 10.582918 4.678723 4.651874 0.000000 9.556165 2.338972 4.130668 2.343148 0.000000 9.550908 4.073764 2.326359 2.327132 2.399166 0.000000 6.771207 3.167336 3.182040 4.626291 3.189399 3.164425 0.000000 6.045946 3.713348 3.742250 5.916344 4.341551 4.320938 1.297410 0.000000 8.230550 2.437033 2.455533 4.150728 2.500922 2.459323 1.521246 2.320054 0.000000 8.934408 1.255722 3.728653 3.643104 1.412699 2.831167 2.439699 3.333737 1.533985 0.000000 8.929468 3.714108 1.253918 3.642026 2.888985 1.399944 2.437114 3.333335 1.530062 2.585647 0.000000 9.837759 3.637931 3.647560 1.255779 1.415438 1.412242 3.518991 4.782582 2.902705 2.497835 2.519557 0.000000 10.300192 2.826545 5.604114 2.765068 1.483901 3.740317 4.408993 5.491365 3.873299 2.501764 4.368793 2.464769 0.000000 4.613501 4.847390 4.867209 6.758117 5.370343 5.355855 2.307485 1.437099 3.658277 4.526736 4.524268 5.749647 6.388926 0.000000 4.096587 5.455798 5.453369 6.562030 5.521306 5.507494 2.803801 2.538585 4.321745 5.003758 4.994521 5.750711 6.410848 1.423742 0.000000 4.094397 5.752393 5.786437 8.129020 6.621168 6.610298 3.566005 2.403606 4.718601 5.625024 5.627227 7.075343 7.617794 1.418188 2.464319 0.000000 2.788239 6.743334 6.740545 7.794699 6.855876 6.846048 4.205464 3.798196 5.719752 6.371210 6.362463 7.068992 7.646628 2.446851 1.405418 2.835309 0.000000 2.786671 6.992019 7.019536 9.162055 7.777306 7.769275 4.756229 3.716964 6.032577 6.877376 6.877917 8.191635 8.691667 2.453237 2.847800 1.409558 2.472673 0.000000 1.816347 7.396112 7.407563 8.991435 7.852674 7.844979 4.982236 4.230091 6.423908 7.169028 7.164790 8.163535 8.680042 2.797164 2.429655 2.421678 1.414529 1.409338 0.000000 8.413266 2.611367 2.653554 5.142388 3.377933 3.343314 2.170364 2.371606 1.102610 2.164414 2.167340 3.887001 4.649555 3.808703 4.771833 4.584904 6.114655 5.975977 6.598721 0.000000 10.060862 5.089261 2.555549 2.502741 3.302404 1.025304 3.991387 5.103179 3.396623 3.852033 2.085396 2.065464 4.515884 6.047828 6.104153 7.293132 7.378445 8.397099 8.409463 4.205818 0.000000 11.372367 3.508551 5.976172 2.793412 2.133717 4.042916 5.287488 6.387824 4.533268 3.201926 4.806061 2.766381 1.101974 7.374228 7.436888 8.597006 8.696436 9.715236 9.735166 5.240598 4.682169 0.000000 10.169641 2.321145 6.068738 3.837880 2.095650 4.492399 4.524030 5.422838 4.025575 2.517058 4.847847 3.367214 1.099171 6.305043 6.442560 7.416886 7.641081 8.486378 8.561375 4.625673 5.367522 1.803522 0.000000 10.075069 3.649882 6.114371 2.692173 2.123706 4.087656 4.677740 5.806597 4.456727 3.244408 4.872374 2.731825 1.101237 6.501739 6.280826 7.792590 7.415077 8.741322 8.552327 5.353532 4.757987 1.789602 1.810500 0.000000 4.967660 5.151916 5.133101 5.615393 4.807606 4.790050 2.528521 2.795567 4.001623 4.541222 4.526249 4.915165 5.659254 2.180090 1.094041 3.449837 2.179506 3.941686 3.430991 4.680595 5.351265 6.665133 5.825749 5.427188 0.000000 4.972151 5.679377 5.727859 8.479142 6.817179 6.806214 3.854150 2.563912 4.712537 5.666528 5.673159 7.342701 7.853222 2.165981 3.444928 1.094242 3.929158 2.185860 3.425872 4.325065 7.518448 8.773989 7.586492 8.170697 4.336836 0.000000 2.909820 7.402956 7.388806 7.961374 7.269019 7.259751 4.906382 4.709218 6.424465 6.972259 6.960220 7.387386 7.955435 3.446352 2.179826 3.928881 1.093771 3.455743 2.179024 6.943472 7.717345 8.999582 8.019560 7.577014 2.529009 5.022849 0.000000 2.918231 7.790492 7.825142 10.200497 8.742918 8.736357 5.716832 4.586937 6.901863 7.764844 7.767713 9.197447 9.654008 3.449635 3.940782 2.183636 3.459423 1.093081 2.179135 6.719316 9.365239 10.669781 9.389911 9.746601 5.034721 2.537696 4.351296 0.000000 C11H9ClN4O3 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 0 271.59569999999985 AuxInfo=1/0/N:13,17,18,15,16,19,14,9,11,10,12,1,6,8,7,5,3,2,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1,19.1/rA:28ClO1O1O1NNN2N2CC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s2s5s9;s3s6s9;s4s5s6;s5;s8;s14;s14;s15;s16;s1s17s18;s9;s6;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7225956 0.1309001 0.1283186 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= 9316 NPrTT= 48011 LenC2= 7826 LenP2D= 25378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1327.69448207232 -1326.66336552023 1.031116552085 -1327.46462946232 -0.801263942093 -1328.08036236306 -0.615732900736 -1328.08358620908 -0.003223846023 -1328.13240403154 -0.048817822453 -1328.13546387413 -0.003059842589 -1328.13654825392 -0.001084379800 -1328.13675323063 -0.000204976708 -1328.13678975505 -0.000036524422 -1328.13679177485 -0.000002019796 -1328.13679484687 -0.000003072018 -1328.13691170704 -0.000116860176 -1328.13691197056 -0.000000263512 -1328.13691189650 0.000000074053 -1328.13691200600 -0.000000109499 -1328.13691201507 -0.000000009070 -1328.13691201561 -0.000000000537 -1328.13691201563 -0.000000000025 -1328.13691201566 -0.000000000026 -1328.13691202 20 1.323011335655e+03 -5.960639203813e+03 1.889138895436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752382. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.19D-14 1.15D-09 XBig12= 8.63D+02 1.94D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.19D-14 1.15D-09 XBig12= 2.63D+02 3.65D+00. 84 vectors produced by pass 2 Test12= 1.19D-14 1.15D-09 XBig12= 1.02D+00 1.78D-01. 84 vectors produced by pass 3 Test12= 1.19D-14 1.15D-09 XBig12= 1.03D-03 5.60D-03. 79 vectors produced by pass 4 Test12= 1.19D-14 1.15D-09 XBig12= 3.57D-07 5.18D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.15D-09 XBig12= 5.35D-11 8.33D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.15D-09 XBig12= 1.06D-14 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.766 2.434 139.118 8.310 17.649 133.283 528.061 11.916 283.178 34.487 62.286 288.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1745.700S 2018-01-31T17:07:55.000+01:00 -100.72383 -18.78678 -18.78603 -18.78392 -14.08927 -14.08159 -14.07660 -14.07428 -10.07744 -10.05293 -10.05006 -9.99517 -9.97804 -9.96698 -9.94848 -9.94631 -9.94488 -9.94404 -9.94324 -9.20283 -7.02859 -7.01504 -7.01432 -1.02338 -0.99735 -0.99608 -0.97470 -0.90932 -0.87954 -0.83585 -0.79772 -0.76400 -0.71739 -0.70535 -0.68176 -0.64044 -0.62606 -0.60527 -0.58763 -0.55326 -0.54366 -0.52008 -0.50145 -0.46451 -0.45818 -0.45188 -0.44325 -0.42733 -0.41867 -0.41572 -0.41366 -0.40836 -0.40055 -0.39838 -0.38631 -0.37574 -0.37208 -0.37019 -0.35986 -0.35874 -0.34601 -0.33431 -0.30475 -0.28770 -0.27690 -0.27270 -0.26581 -0.26446 -0.26311 -0.24675 -0.23201 -0.21389 -0.13840 -0.11366 -0.07257 -0.06235 -0.03918 -0.03188 -0.02522 0.04020 0.06787 0.07372 0.07753 0.08512 0.10973 0.10991 0.11664 0.12523 0.12774 0.13086 0.13228 0.13826 0.15144 0.15475 0.15573 0.16102 0.18617 0.18694 0.19555 0.20907 0.22409 0.23246 0.23767 0.24772 0.24977 0.25748 0.26289 0.27945 0.29154 0.29932 0.30499 0.31120 0.31609 0.31854 0.31924 0.32482 0.33822 0.34518 0.35251 0.35606 0.36419 0.37134 0.37840 0.38420 0.38944 0.39656 0.40115 0.41188 0.41818 0.42378 0.42670 0.44285 0.45604 0.46397 0.47490 0.48283 0.49191 0.50036 0.53505 0.56158 0.57219 0.58010 0.58725 0.59106 0.59208 0.60927 0.61386 0.61829 0.64423 0.67173 0.67500 0.67926 0.68674 0.72456 0.73167 0.74236 0.77147 0.77871 0.78149 0.79080 0.80004 0.82606 0.84056 0.84890 0.86042 0.88170 0.90173 0.91910 0.92692 0.93533 0.94040 0.95606 0.96365 1.00079 1.01681 1.04538 1.06923 1.08135 1.09906 1.13507 1.14704 1.16219 1.19908 1.26484 1.29365 1.33584 1.38717 1.41297 1.46589 1.48377 1.63399 1.65147 1.68032 5.85428 5.88646 5.88889 8.78323 22.22849 22.28957 22.39295 22.44640 22.48417 22.53163 22.53597 22.59164 22.59900 22.65498 22.73547 31.38370 31.43154 31.45146 31.54160 41.50145 41.50702 41.51445 217.68491 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 Cl O O O N N N N C C C C C C C C C C C H H H H H H H H H -0.028320 -0.196466 -0.183350 -0.226337 -0.172569 -0.360861 -0.090392 -0.049658 -0.354227 0.220834 0.156283 0.236685 -0.592440 0.156301 -0.263074 -0.311385 -0.176631 -0.181035 -0.114330 0.309596 0.367308 0.254241 0.267576 0.259812 0.279080 0.266660 0.261616 0.265084 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 Cl O O O N N N N C C C C C C C C C C C -0.028320 -0.196466 -0.183350 -0.226337 -0.172569 0.006447 -0.090392 -0.049658 -0.044631 0.220834 0.156283 0.236685 0.189188 0.156301 0.016006 -0.044725 0.084985 0.084049 -0.114330 0.00000 2.00293727e-01 -5.09784129e-01 -6.09468064e-02 2.99766073e+02 2.43381130e+00 1.39118066e+02 8.31049921e+00 1.76487558e+01 1.33283482e+02 -3.3262 -2.4104 -0.0015 0.0006 0.0007 12.0585 20.8196 23.2768 32.7603 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 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 20.5757 23.1997 32.6233 66.2146 73.6502 78.3564 94.7100 139.1097 174.8570 181.2442 235.5939 252.2960 285.9851 309.8456 326.0806 358.4332 372.5952 373.4571 410.1960 416.1543 438.3708 486.3947 511.4759 518.4892 600.5698 618.5986 624.5802 660.5329 682.0311 704.2006 719.6636 729.6072 767.7883 772.2616 828.2929 831.4263 848.7275 910.4195 946.2648 971.1500 972.6699 981.9057 995.2792 1067.3343 1101.6581 1104.3231 1129.7113 1150.4336 1160.5656 1193.5027 1240.0320 1266.4731 1286.2090 1288.7601 1317.0594 1350.3290 1369.0877 1379.0491 1387.2453 1408.3120 1432.4514 1461.5835 1471.9278 1481.2110 1572.8201 1592.9239 1610.4605 1656.8271 1663.9322 3020.2909 3080.0633 3115.3256 3148.0300 3159.6538 3163.0882 3178.2000 3183.5569 3520.8806 4.3296 9.6687 7.4465 3.5678 1.2582 9.6420 5.1582 11.8181 8.1135 9.2507 6.5884 7.8028 7.4989 6.7168 3.4335 11.4155 7.9446 6.7917 7.5308 3.2005 9.9880 7.5542 6.6051 3.0483 9.9075 6.8707 4.9408 4.0355 4.0420 6.4882 3.9167 6.5732 3.2270 2.6573 5.6569 1.2461 1.5493 5.7930 3.3756 1.4726 2.4785 1.3560 3.7059 2.9418 3.0075 1.5472 1.3193 1.5854 3.8988 1.9485 3.3223 1.3335 1.2793 1.4812 4.0022 5.5839 4.0304 2.6647 5.0991 4.1978 1.2732 2.3017 1.0603 1.0708 7.4102 6.7103 9.9945 5.4369 11.4841 1.0330 1.0856 1.1026 1.1027 1.0883 1.0891 1.0973 1.0980 1.0770 0.0011 0.0031 0.0047 0.0092 0.0040 0.0349 0.0273 0.1347 0.1462 0.1790 0.2155 0.2926 0.3614 0.3799 0.2151 0.8641 0.6498 0.5581 0.7466 0.3266 1.1309 1.0530 1.0181 0.4828 2.1054 1.5491 1.1356 1.0374 1.1078 1.8957 1.1952 2.0616 1.1208 0.9337 2.2866 0.5075 0.6575 2.8290 1.7808 0.8183 1.3816 0.7703 2.1629 1.9745 2.1505 1.1117 0.9920 1.2362 3.0940 1.6353 3.0099 1.2602 1.2469 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