Gaussian 09 GINC-KIMIK2077 CBGUSER 000149402 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.57369999999986 0 1 AuxInfo=1/0/N:13,14,16,17,18,11,10,15,12,1,7,9,6,8,2,5,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2,15.1,16.1,17.1,18.1/rA:27ClO1O1O1O1NNNN2C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s6;s2s6s7;s10;s10;s8;s13s15;s14s15;s1s11;s11;s11;s7;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5356.inp" -scrdir="/scratch/" chk=000149402.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149402 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 35 16 16 16 16 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 6 7 7 7 8 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 18 12 8 8 9 9 11 12 10 12 21 15 13 14 18 19 20 16 22 17 23 16 17 24 25 26 27 1.7812 1.2334 1.2541 1.2543 1.2356 1.4923 1.4585 1.4121 1.3952 1.4131 1.0153 1.4197 1.3948 1.3949 1.5206 1.097 1.0959 1.3949 1.0872 1.3949 1.0801 1.3949 1.395 1.087 1.0871 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 12 3 3 4 5 7 7 13 6 6 6 18 18 19 2 2 6 10 10 16 10 10 17 8 8 16 13 13 15 14 14 15 1 1 1 11 11 26 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 12 12 21 21 4 15 15 6 13 14 14 18 19 20 19 20 20 6 7 7 16 22 22 17 23 23 16 17 17 15 24 24 15 25 25 11 26 27 26 27 27 118.2127 120.8969 120.8904 128.5207 114.1401 117.3392 122.5219 118.7498 118.7283 113.6438 119.9897 120.0053 120.0049 111.0227 108.3358 110.298 109.185 111.7182 106.0994 121.2246 123.5368 115.2386 119.9982 120.7854 119.2164 120.0023 124.8102 115.1875 119.9999 120.0059 119.9941 120.0046 117.9483 122.0471 119.9958 118.0428 121.9614 111.4268 107.4449 107.5561 111.2371 111.1764 107.8093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 9 9 12 12 12 9 9 11 11 12 12 21 21 10 10 21 21 3 3 4 4 7 7 14 14 7 7 13 13 6 6 6 19 19 19 20 20 20 10 10 22 22 10 10 23 23 8 8 17 17 8 8 16 16 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 5 5 18 19 20 18 19 20 2 7 2 7 13 14 13 14 2 6 2 6 16 17 16 17 16 22 16 22 17 23 17 23 1 26 27 1 26 27 1 26 27 15 24 15 24 15 25 15 25 13 24 13 24 14 25 14 25 0.0023 179.995 90.0014 -150.1142 -34.3887 -89.9913 29.893 145.6185 -179.9995 0.0505 -0.007 -179.9569 -179.996 -0.0539 0.0313 179.9734 0.0483 179.997 -179.9797 -0.0311 -0.0067 -179.9368 179.9582 0.0281 179.9601 -0.0427 0.018 -179.9848 -179.9516 0.044 -0.0095 179.9861 179.6319 -60.4992 59.6629 60.2547 -179.8764 -59.7143 -56.787 63.082 -176.7559 -0.0187 -179.9915 179.9841 0.0112 0.0016 179.9871 -179.9944 -0.0089 -179.9193 0.0524 0.0108 179.9825 179.9278 -0.0571 -0.0022 -179.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 6973 LenP2D= 22787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.31D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00492 0.00791 0.00996 0.01431 0.01512 0.01518 0.01639 0.01754 0.01938 0.02035 0.02153 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.03402 0.04248 0.04535 0.04743 0.05440 0.06004 0.09135 0.09679 0.12613 0.13732 0.13911 0.15755 0.16000 0.16002 0.16016 0.16120 0.16693 0.20865 0.21820 0.22263 0.22406 0.22633 0.23251 0.24656 0.24943 0.25001 0.25010 0.25089 0.25441 0.26166 0.27447 0.30317 0.33767 0.34092 0.34206 0.34298 0.34667 0.35149 0.35153 0.35241 0.36707 0.37143 0.39802 0.40971 0.42449 0.42654 0.44483 0.45164 0.46261 0.46461 0.46526 0.48175 0.54656 0.55528 0.71906 0.81603 0.82955 0.89028 RFO step: Lambda=-8.40970526D-07. 1 2 3 0.00239643 0.00000380 0.00000000 0.00000172 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.55378 2.37625 2.44336 2.44177 2.40290 2.66090 2.79803 2.74975 2.67472 2.61353 1.94532 2.79390 2.69155 2.68935 2.90781 2.08009 2.08481 2.64989 2.07157 2.65608 2.06161 2.67059 2.66819 2.06508 2.06573 2.07744 2.07694 2.14706 2.03792 2.09818 2.22613 2.05976 1.99730 2.16520 2.05821 2.05977 2.00930 2.03850 2.15001 2.09467 1.94000 1.88166 1.87354 1.92058 1.92311 1.92407 2.08640 2.22900 1.96779 2.10236 2.09319 2.08763 2.08561 2.09134 2.10623 2.07871 2.08325 2.12122 2.07372 2.12362 2.08585 2.08878 2.11283 2.08157 1.88505 1.85135 1.85233 1.96404 1.95507 1.94817 -0.02921 3.12086 1.60252 -2.57436 -0.50171 -1.54783 0.55847 2.63112 -3.11418 0.02999 0.03564 -3.10338 -3.13932 0.00084 0.00286 -3.14017 0.00000 3.13876 3.14102 -0.00340 0.00076 -3.14137 -3.14018 0.00088 3.13976 -0.00072 -0.00045 -3.14092 -3.13997 0.00080 0.00014 3.14092 -3.13152 -1.09392 1.11796 1.06846 3.10607 -0.96524 -1.05680 0.98080 -3.09050 0.00019 -3.14103 3.14066 -0.00055 0.00042 -3.14150 -3.14035 0.00092 3.14144 -0.00053 0.00039 -3.14158 3.14145 0.00017 -0.00069 3.14121 -0.00010 0.00000 0.00003 0.00006 -0.00011 -0.00003 0.00000 0.00004 -0.00010 -0.00010 -0.00001 -0.00003 0.00000 -0.00007 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00007 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00009 0.00007 -0.00009 0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00035 0.00006 -0.00008 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00006 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00012 -0.00011 0.00011 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00014 -0.00012 0.00013 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 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 0.00041 -0.00005 -0.00021 -0.00024 -0.00010 -0.00030 -0.00006 -0.00024 0.00004 -0.00002 -0.00002 -0.00018 -0.00008 -0.00002 0.00002 0.00004 -0.00006 0.00008 0.00001 0.00010 0.00002 0.00008 0.00008 -0.00001 -0.00001 -0.00001 -0.00004 -0.00009 0.00007 0.00003 0.00001 -0.00014 0.00013 0.00003 0.00001 -0.00003 -0.00019 0.00018 -0.00028 0.00010 0.00006 -0.00005 -0.00002 0.00000 0.00003 -0.00004 0.00012 -0.00017 0.00004 -0.00008 -0.00005 0.00012 -0.00002 0.00013 -0.00012 0.00000 0.00004 -0.00004 0.00006 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00009 -0.00023 -0.00024 0.00021 0.00014 0.00014 -0.00007 -0.00049 -0.00058 -0.00057 -0.00064 -0.00014 -0.00013 -0.00020 0.00233 -0.00160 0.00192 -0.00202 -0.00003 -0.00014 0.00022 0.00011 -0.00167 0.00266 -0.00191 0.00242 0.00001 0.00001 -0.00001 -0.00002 -0.00012 -0.00009 -0.00001 0.00001 0.00012 0.00011 0.00000 0.00000 -0.00026 -0.00047 0.00001 -0.00024 -0.00046 0.00002 -0.00022 -0.00044 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00075 0.00005 0.00029 0.00035 0.00010 0.00042 0.00009 0.00038 -0.00014 -0.00006 0.00003 0.00021 0.00011 -0.00003 -0.00003 -0.00009 0.00007 -0.00009 -0.00003 -0.00015 -0.00002 -0.00013 -0.00015 -0.00001 -0.00001 -0.00001 0.00002 0.00014 -0.00018 0.00004 -0.00024 0.00035 -0.00011 -0.00005 -0.00002 0.00007 -0.00033 -0.00008 0.00020 -0.00012 -0.00005 0.00012 0.00000 -0.00005 -0.00006 0.00005 0.00003 0.00017 -0.00020 0.00009 0.00005 -0.00014 0.00002 -0.00020 0.00019 -0.00002 -0.00008 0.00010 -0.00011 0.00005 0.00006 0.00002 0.00000 -0.00002 0.00030 0.00045 0.00041 -0.00043 -0.00030 -0.00031 -0.00013 0.00004 0.00118 0.00116 0.00128 0.00100 0.00098 0.00110 0.00004 -0.00066 0.00020 -0.00049 -0.00001 0.00003 -0.00004 0.00000 -0.00058 0.00019 -0.00055 0.00022 0.00013 0.00013 -0.00011 -0.00011 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00005 0.00002 -0.00001 0.00043 0.00092 -0.00009 0.00035 0.00085 -0.00016 0.00037 0.00086 -0.00015 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00033 0.00000 0.00008 0.00011 0.00000 0.00012 0.00004 0.00014 -0.00011 -0.00008 0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00004 0.00000 -0.00005 -0.00007 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00011 0.00007 -0.00022 0.00021 0.00002 -0.00002 -0.00002 0.00003 -0.00052 0.00010 -0.00008 -0.00001 0.00001 0.00007 -0.00002 -0.00005 -0.00002 0.00001 0.00015 0.00000 -0.00015 0.00001 0.00000 -0.00002 0.00000 -0.00007 0.00007 -0.00001 -0.00004 0.00006 -0.00005 0.00003 0.00003 0.00000 0.00001 0.00000 0.00021 0.00022 0.00018 -0.00021 -0.00016 -0.00017 -0.00020 -0.00046 0.00060 0.00059 0.00063 0.00086 0.00086 0.00089 0.00237 -0.00226 0.00212 -0.00251 -0.00005 -0.00011 0.00018 0.00011 -0.00224 0.00285 -0.00246 0.00264 0.00014 0.00014 -0.00012 -0.00012 -0.00009 -0.00007 -0.00003 -0.00001 0.00008 0.00006 0.00002 0.00000 0.00017 0.00045 -0.00008 0.00011 0.00039 -0.00014 0.00015 0.00042 -0.00011 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00000 3.55345 2.37625 2.44344 2.44188 2.40290 2.66102 2.79807 2.74989 2.67462 2.61344 1.94533 2.79393 2.69158 2.68930 2.90780 2.08004 2.08481 2.64988 2.07155 2.65604 2.06161 2.67054 2.66812 2.06506 2.06571 2.07742 2.07692 2.14711 2.03780 2.09825 2.22591 2.05997 1.99731 2.16518 2.05820 2.05981 2.00878 2.03860 2.14993 2.09466 1.94002 1.88173 1.87352 1.92054 1.92309 1.92408 2.08655 2.22900 1.96763 2.10238 2.09320 2.08761 2.08562 2.09127 2.10630 2.07870 2.08321 2.12128 2.07366 2.12365 2.08587 2.08878 2.11284 2.08157 1.88526 1.85157 1.85251 1.96383 1.95491 1.94800 -0.02941 3.12040 1.60312 -2.57377 -0.50108 -1.54697 0.55932 2.63201 -3.11181 0.02773 0.03776 -3.10589 -3.13937 0.00073 0.00304 -3.14005 -0.00224 -3.14157 3.13857 -0.00077 0.00090 -3.14123 -3.14030 0.00075 3.13967 -0.00078 -0.00048 -3.14093 -3.13989 0.00086 0.00016 3.14091 -3.13135 -1.09347 1.11788 1.06857 3.10646 -0.96538 -1.05666 0.98123 -3.09061 0.00022 -3.14102 3.14067 -0.00057 0.00040 -3.14149 -3.14034 0.00095 3.14140 -0.00054 0.00036 -3.14158 3.14147 0.00017 -0.00067 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000053 0.008710 0.002397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.410196e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 6 7 7 7 8 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 18 12 8 8 9 9 11 12 10 12 21 15 13 14 18 19 20 16 22 17 23 16 17 24 25 26 27 1.8806 1.2575 1.293 1.2921 1.2716 1.4081 1.4807 1.4551 1.4154 1.383 1.0294 1.4785 1.4243 1.4231 1.5387 1.1007 1.1032 1.4023 1.0962 1.4055 1.091 1.4132 1.4119 1.0928 1.0931 1.0993 1.0991 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 11 10 10 12 3 3 4 5 7 7 13 6 6 6 18 18 19 2 2 6 10 10 16 10 10 17 8 8 16 13 13 15 14 14 15 1 1 1 11 11 26 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 12 12 21 21 4 15 15 6 13 14 14 18 19 20 19 20 20 6 7 7 16 22 22 17 23 23 16 17 17 15 24 24 15 25 25 11 26 27 26 27 27 123.0175 116.764 120.2166 127.5478 118.0156 114.4366 124.0569 117.9269 118.0162 115.1247 116.7974 123.1866 120.016 111.1541 107.811 107.3457 110.0413 110.1863 110.2412 119.5418 127.7121 112.7459 120.4566 119.9312 119.6122 119.4968 119.825 120.6782 119.1015 119.3615 121.537 118.8152 121.6746 119.5102 119.6785 121.0562 119.2653 108.0055 106.0744 106.1306 112.5314 112.017 111.6217 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 9 9 9 12 12 12 9 9 11 11 12 12 21 21 10 10 21 21 3 3 4 4 7 7 14 14 7 7 13 13 6 6 6 19 19 19 20 20 20 10 10 22 22 10 10 23 23 8 8 17 17 8 8 16 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 5 5 18 19 20 18 19 20 2 7 2 7 13 14 13 14 2 6 2 6 16 17 16 17 16 22 16 22 17 23 17 23 1 26 27 1 26 27 1 26 27 15 24 15 24 15 25 15 25 13 24 13 24 14 25 14 -1.6736 178.8122 91.8176 -147.5002 -28.7461 -88.6843 31.9979 150.752 -178.4293 1.7183 2.042 -177.8104 -179.87 0.0479 0.1638 -179.9183 0.0002 -180.1622 179.9674 -0.1949 0.0433 -179.9873 -179.9192 0.0502 179.8949 -0.041 -0.0258 -179.9617 -179.9071 0.0459 0.0082 179.9613 -179.423 -62.6767 64.0546 61.2183 177.9646 -55.304 -60.5504 56.1959 -177.0727 0.0106 -179.9676 179.9467 -0.0316 0.0239 -179.9944 -179.9288 0.0529 179.991 -0.0303 0.0222 -179.999 179.9916 0.0096 -0.0398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 0 263.57369999999986 AuxInfo=1/0/N:13,14,16,17,18,11,10,15,12,1,7,9,6,8,2,5,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2,15.1,16.1,17.1,18.1/rA:27ClO1O1O1O1NNNN2C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s6;s2s6s7;s10;s10;s8;s13s15;s14s15;s1s11;s11;s11;s7;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771871 0.000000 12.095532 7.510952 0.000000 11.440659 6.810953 2.199434 0.000000 4.606867 4.593375 10.147826 10.313609 0.000000 4.047016 2.306727 8.668715 8.468219 2.287523 0.000000 6.179294 2.333203 6.304484 6.304441 4.009577 2.385852 0.000000 11.152015 6.516583 1.254127 1.254298 9.570564 7.897900 5.604756 0.000000 4.896329 3.659661 8.925483 9.082129 1.235650 1.492283 2.780871 8.335346 0.000000 7.332119 2.964099 4.936701 4.936596 5.385437 3.732222 1.395208 4.209549 4.150971 0.000000 2.732035 2.807184 9.920230 9.506507 2.681739 1.458528 3.746502 9.061720 2.532214 5.010933 0.000000 4.882022 1.233409 7.423103 7.087948 3.585044 1.412074 1.413063 6.578484 2.526847 2.529636 2.497197 0.000000 8.539830 4.345106 4.116763 4.718089 6.042953 4.780242 2.416051 3.714105 4.831677 1.394752 6.162406 3.766681 0.000000 7.483510 2.805346 4.718157 4.116583 6.344037 4.368003 2.416334 3.714144 5.142627 1.394859 5.399077 2.974563 2.415933 0.000000 9.827995 5.210131 2.302460 2.302350 8.156261 6.486616 4.185016 1.419742 6.920694 2.789808 7.676432 5.184391 2.416125 2.416084 0.000000 9.713029 5.297134 2.722583 3.567283 7.434907 6.076502 3.690650 2.437604 6.219127 2.415896 7.408389 4.942381 1.394910 2.789702 1.394926 0.000000 8.798712 4.129109 3.567400 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71171 -18.86061 -18.79382 -18.79240 -18.79239 -14.21386 -14.17890 -14.11255 -14.08370 -10.08811 -9.99633 -9.97651 -9.97402 -9.97394 -9.94704 -9.94572 -9.94105 -9.93056 -9.19199 -7.01774 -7.00383 -7.00340 -1.14379 -1.13344 -1.03714 -0.97389 -0.92715 -0.90937 -0.83419 -0.81915 -0.76596 -0.72557 -0.72397 -0.68982 -0.65655 -0.61645 -0.60903 -0.57351 -0.55306 -0.53925 -0.52419 -0.49881 -0.49022 -0.48716 -0.47815 -0.46289 -0.45421 -0.43712 -0.43446 -0.42749 -0.42280 -0.41668 -0.40950 -0.40718 -0.39067 -0.38599 -0.38043 -0.36387 -0.34807 -0.32144 -0.29718 -0.27922 -0.27407 -0.27222 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2.510385 2.545244 0.000000 8.647697 4.416248 4.174467 4.800031 5.846969 4.747246 2.418627 3.773379 4.640862 1.424306 6.158161 3.744189 0.000000 7.686042 2.939658 4.812046 4.184370 6.343545 4.468435 2.496770 3.784620 5.082255 1.423145 5.521782 3.038700 2.466164 0.000000 10.030221 5.348911 2.376599 2.377005 8.033013 6.526801 4.219088 1.478467 6.774822 2.805388 7.758746 5.214362 2.423592 2.436055 0.000000 9.871007 5.416010 2.772891 3.651187 7.249167 6.075762 3.715141 2.493075 6.040472 2.453514 7.444374 4.952441 1.402260 2.847104 1.413213 0.000000 9.040523 4.294496 3.652257 2.779166 7.654401 5.858731 3.761614 2.495307 6.384160 2.443494 6.926319 4.439856 2.827712 1.405539 1.411947 2.465387 0.000000 1.880578 3.441891 10.657768 10.234972 3.439021 2.490881 4.519057 9.796466 3.379185 5.731638 1.538745 3.349754 6.864632 6.122908 8.369228 8.111173 7.493224 0.000000 2.953544 2.478666 10.005652 9.452799 3.729013 2.097858 3.957257 9.080556 3.355533 5.086420 1.100737 2.635341 6.331910 5.327918 7.667182 7.525062 6.701324 2.177211 0.000000 2.950179 3.820096 10.777435 10.563322 2.390157 2.093675 4.417113 10.007176 2.638711 5.772882 1.103232 3.385521 6.776652 6.393601 8.540369 8.111112 7.793491 2.180927 1.808044 0.000000 6.471564 3.221626 6.732785 7.069768 3.296872 2.405775 1.029419 6.209608 2.074345 2.105196 3.885297 2.037248 2.566799 3.403005 4.757187 3.966310 4.548445 4.688658 4.321241 4.354632 0.000000 8.734898 4.916386 4.832328 5.771175 5.382644 4.713430 2.628146 4.655441 4.282789 2.188261 6.185520 4.009062 1.096230 3.458610 3.419470 2.164993 3.923932 6.917670 6.516022 6.663896 2.323442 0.000000 6.966892 2.227221 5.782742 4.847312 6.297679 4.202768 2.750805 4.667876 5.090550 2.181721 5.011636 2.756853 3.453148 1.090959 3.430678 3.938010 2.174959 5.551854 4.664968 5.956956 3.768514 4.357842 0.000000 10.807843 6.457618 2.429162 3.975070 7.872977 6.927592 4.601199 2.692223 6.723618 3.454773 8.341929 5.905624 2.183991 3.939553 2.170898 1.092793 3.446413 9.014659 8.486369 8.945143 4.673679 2.517862 5.030507 0.000000 9.448564 4.753305 3.975348 2.434106 8.523178 6.593935 4.669456 2.692168 7.262945 3.443994 7.520309 5.142645 3.920478 2.180764 2.167393 3.445196 1.093138 8.023203 7.174559 8.437665 5.529694 5.016702 2.526090 4.331571 0.000000 2.426924 4.192783 10.916404 10.683043 3.066698 2.805775 4.782728 10.147810 3.250516 6.044629 2.207413 3.835418 7.022697 6.616449 8.712232 8.310470 7.969585 1.099333 3.108332 2.532227 4.748274 6.931548 6.184466 9.133946 8.586649 0.000000 2.427550 3.014303 10.156279 9.584698 4.200465 2.808839 4.362679 9.235094 3.859722 5.393301 2.200835 3.190583 6.597055 5.591022 7.858102 7.741474 6.903217 1.099068 2.515456 3.106999 4.721152 6.793681 4.947350 8.688104 7.345608 1.818489 0.000000 1.0650366 0.1170245 0.1068419 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= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 6947 LenP2D= 22597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.76D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1326.55635101917 -1325.64794614404 0.908404875134 -1323.84429072486 1.803655419180 -1324.73279623363 -0.888505508779 -1326.79068606974 -2.057889836105 -1326.82780210044 -0.037116030703 -1326.95346411747 -0.125662017023 -1327.00060407576 -0.047139958297 -1327.02913835400 -0.028534278240 -1327.03992116308 -0.010782809077 -1327.04230771353 -0.002386550453 -1327.04268315112 -0.000375437586 -1327.04269852883 -0.000015377708 -1327.04270062373 -0.000002094907 -1327.04270398257 -0.000003358839 -1327.04270396712 0.000000015450 -1327.04270388561 0.000000081515 -1327.04270407161 -0.000000186001 -1327.04270418399 -0.000000112380 -1327.04270418942 -0.000000005427 -1327.04270419035 -0.000000000935 -1327.04270419042 -0.000000000067 -1327.04270419042 0.000000000001 -1327.04270419 23 1.323063424757e+03 -5.782035445905e+03 1.801231033956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72525571e+00 1.03502569e+00 -5.41012658e-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 17 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.028352676 -0.019615040 0.007150392 -0.003052219 -0.036906904 0.006239179 0.029851184 0.043602024 -0.009554961 0.011666275 -0.050674934 0.008055073 -0.023988442 0.007126869 0.000043533 -0.018333326 0.025735255 -0.001687510 -0.022765997 0.008700917 -0.000275647 -0.002283668 0.000384978 0.000109609 0.037153581 -0.017710463 0.001059164 -0.019307362 -0.015487847 0.004036740 0.001561354 -0.013217978 0.011501724 0.026718731 0.033762310 -0.007214311 0.007116912 0.011531706 -0.002561864 0.018354685 -0.022863821 0.002737353 -0.019127261 0.002974198 0.000785477 -0.002488944 0.018412021 -0.003052773 -0.005454145 -0.009720636 0.002013238 0.020768363 0.016532559 -0.016612171 0.003250815 -0.003743058 0.001524873 -0.003104718 0.007415217 -0.001739702 -0.009868364 0.007766253 -0.000546271 -0.002467788 0.005495920 -0.000758988 -0.010954010 0.001501587 0.000506579 0.006784321 -0.000649436 -0.000329605 0.006257278 -0.001817658 -0.000104263 -0.002016188 0.004398072 -0.001821050 0.004081608 -0.002932110 0.000496182 0.050674934 0.015120163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1327.06461056505 -1327.06464600013 -0.000035435081 -1327.06464538221 0.000000617919 -1327.06464620712 -0.000000824912 -1327.06464645052 -0.000000243396 -1327.06464653321 -0.000000082687 -1327.06464654095 -0.000000007748 -1327.06464654399 -0.000000003040 -1327.06464654422 -0.000000000223 -1327.06464654422 0.000000000000 -1327.06464654 10 1.322060525252e+03 -5.747917676174e+03 1.784781116248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708973 -18.842253 -18.804189 -18.804063 -18.800089 -14.215646 -14.170304 -14.124190 -14.092212 -10.091239 -10.006294 -9.985102 -9.983895 -9.983782 -9.954716 -9.954379 -9.951800 -9.945067 -9.187549 -7.013605 -6.999628 -6.999239 -1.113214 -1.106034 -1.027615 -0.957855 -0.934935 -0.911193 -0.828915 -0.799962 -0.758472 -0.732355 -0.725264 -0.690077 -0.653372 -0.617830 -0.610978 -0.573316 -0.556623 -0.538477 -0.516933 -0.499153 -0.488222 -0.478947 -0.473290 -0.463169 -0.455064 -0.436400 -0.431120 -0.429036 -0.423392 -0.413588 -0.407959 -0.398224 -0.394181 -0.378228 -0.376002 -0.367780 -0.349825 -0.322078 -0.297264 -0.279811 -0.276241 -0.273671 -0.271515 -0.268165 -0.261114 -0.245238 -0.244059 -0.242564 -0.161597 -0.142786 -0.080200 -0.074874 -0.048668 -0.028108 0.029809 0.044808 0.053584 0.065576 0.068675 0.069879 0.072953 0.089771 0.111919 0.122078 0.128120 0.130010 0.140228 0.148029 0.150563 0.159025 0.169200 0.180326 0.188512 0.201247 0.208689 0.209373 0.222323 0.239445 0.241967 0.251395 0.257857 0.265653 0.282738 0.288428 0.295757 0.298968 0.314352 0.314822 0.321822 0.328587 0.339136 0.342609 0.351951 0.361581 0.362088 0.370625 0.388558 0.392470 0.394921 0.409539 0.426527 0.433980 0.446838 0.451335 0.452593 0.486261 0.505146 0.517001 0.528122 0.538056 0.556769 0.573185 0.579290 0.584097 0.590527 0.608880 0.614821 0.625480 0.630482 0.655248 0.662998 0.670702 0.684174 0.695968 0.706393 0.716619 0.730420 0.749887 0.762948 0.788913 0.810765 0.833834 0.849590 0.854693 0.872796 0.885939 0.897515 0.912892 0.926303 0.933034 0.954062 0.961414 1.017685 1.029084 1.050164 1.060766 1.076875 1.114773 1.127005 1.182412 1.191547 1.224800 1.271959 1.318015 1.353131 1.397399 1.434441 1.461938 1.537381 1.659181 1.667286 1.742835 5.886044 5.887165 5.901491 8.641280 22.232993 22.340620 22.449211 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-0.27809 0.28832 -0.29541 -0.30814 -0.13844 -0.34326 -0.25497 -0.07158 0.31596 -0.00431 0.40652 0.33028 0.03635 -0.21185 0.05192 -0.06950 0.00031 -0.04875 -0.00819 -0.12441 -0.01351 0.00189 0.12109 0.00535 0.00092 0.00833 -0.01184 -0.00644 0.02008 -0.03794 -0.00245 0.02549 0.02733 -0.00190 0.00167 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 O 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 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 O 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22403 0.97409 1.01218 1.08560 0.92583 1.78805 1.79742 1.80175 0.22879 0.22805 0.22770 0.73294 0.85219 0.90719 0.68007 0.86167 0.95689 1.13253 0.85915 0.97639 0.85935 1.30579 1.02675 1.04512 0.43406 0.21577 0.38310 1.13276 0.85883 0.99119 0.93004 1.20646 1.04065 1.03844 0.36496 0.27865 0.36899 1.13276 0.85882 0.99151 0.93000 1.31895 0.92457 1.04175 0.42453 0.21468 0.36997 1.13275 0.85883 0.99441 0.93018 1.02914 1.27360 0.98752 0.23781 0.41101 0.35899 1.15945 0.83069 0.84678 0.73609 0.97397 0.92275 1.10881 0.16482 0.03620 0.41178 1.15908 0.83115 0.82059 0.75113 0.96766 1.01325 1.15818 0.12649 0.18991 0.45675 1.15966 0.83047 0.89436 0.64627 1.00351 0.94372 0.96198 0.17501 0.05522 0.30751 1.16042 0.82969 0.95441 0.84657 1.05417 0.86199 0.78838 0.10411 0.11744 0.24028 1.17442 0.81408 0.77009 0.31254 0.81209 0.95503 0.79567 -0.09126 -0.23446 0.18449 1.17430 0.81425 0.73759 0.62185 0.81591 0.91865 0.91287 0.08423 0.14383 0.10950 1.17445 0.81439 0.79589 0.11753 0.84006 0.86782 0.79390 0.08119 0.04726 0.15061 1.17433 0.81410 0.74721 0.57036 0.91737 0.92076 0.79214 0.10823 0.12757 0.24827 1.17434 0.81408 0.75082 0.56682 0.93570 0.92206 0.77185 0.04256 0.10251 0.23086 1.17438 0.81402 0.76726 0.36121 0.77749 0.94826 0.85385 -0.07193 -0.23315 0.21476 1.17439 0.81405 0.75658 0.55682 0.93824 0.93166 0.74336 0.10938 0.11005 0.20684 1.17439 0.81401 0.75568 0.57825 0.92395 0.95045 0.73671 0.08590 0.12928 0.20941 1.17444 0.81415 0.73525 0.76420 0.78316 0.90234 0.90587 0.13780 0.21500 0.13703 0.50359 0.21784 0.50323 0.22199 0.47746 0.16645 0.51294 0.24360 0.50501 0.18624 0.50580 0.20310 0.50563 0.20424 0.50875 0.21064 0.50841 0.19986 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 Cl O O O O N N N N C C C C C C C C C H H H H H H H H H -0.028253 -0.238016 -0.210958 -0.207553 -0.214237 -0.191326 -0.474185 0.022298 0.042529 0.507307 -0.332987 0.316912 -0.420347 -0.311609 0.393859 -0.341373 -0.358032 -0.569240 0.278565 0.274786 0.356087 0.243455 0.308753 0.291099 0.290126 0.280608 0.291730 0.00000 -1.36767029e+00 7.82958689e-01 -5.45460594e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4763 1.9901 -0.1386 4.0080 -162.5052 -115.6501 -108.4161 3.3668 0.2960 0.1630 -33.6481 13.2070 20.4411 3.3668 0.2960 0.1630 -7.9806 45.7898 9.6249 89.7907 42.0627 19.2980 38.0621 13.5806 2.7045 -0.1606 -12650.3877 -1190.6705 -192.3317 -327.0505 -87.8306 -248.5971 -14.2064 -59.4140 -6.5127 -2135.3853 -1654.0175 -228.5980 -12.1387 -32.5547 -112.2649 0 -1327.0646465 9.576E-9 8.866E-5 -25.016505,9.819079,15.197426,2.5031626,0.2200347,0.1211895 C01 [X(C9H9Cl1N4O4)] -1.3676703 0.7829587 -0.0545461 @ 0.000085850 0.000045446 -0.000027024 0.000023606 -0.000026780 -0.000222026 0.000026893 0.000027116 0.000011407 0.000035815 -0.000045451 0.000026342 0.000035828 -0.000174908 0.000021599 -0.000215984 0.000007000 -0.000143610 -0.000010878 -0.000043144 -0.000149531 -0.000092169 0.000011975 -0.000057688 0.000133247 0.000148638 -0.000029562 -0.000055335 -0.000031985 -0.000032754 0.000030941 0.000008794 0.000024752 0.000150849 0.000079803 0.000558891 0.000019495 -0.000004792 -0.000007034 0.000002180 0.000031676 -0.000006263 -0.000080242 -0.000007375 0.000018215 0.000040198 0.000022426 0.000001971 0.000027734 0.000028159 0.000005121 -0.000128661 -0.000102312 0.000023267 -0.000012328 0.000020951 -0.000015729 0.000003663 0.000004695 -0.000024893 -0.000014778 -0.000009543 -0.000001247 -0.000004880 -0.000019233 -0.000005042 -0.000021845 0.000016388 0.000000588 -0.000004751 -0.000022354 -0.000002025 0.000004369 0.000018489 0.000000206 0.000027958 -0.000006519 0.000017337 -0.000006779 0.000022839 0.000014732 263.57369999999986 AuxInfo=1/0/N:13,14,16,17,18,11,10,15,12,1,7,9,6,8,2,5,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2,15.1,16.1,17.1,18.1/rA:27ClO1O1O1O1NNNN2C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s6;s2s6s7;s10;s10;s8;s13s15;s14s15;s1s11;s11;s11;s7;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000149402 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H9ClN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.57369999999986 0 1 AuxInfo=1/0/N:13,14,16,17,18,11,10,15,12,1,7,9,6,8,2,5,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2,15.1,16.1,17.1,18.1/rA:27ClO1O1O1O1NNNN2C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s6;s2s6s7;s10;s10;s8;s13s15;s14s15;s1s11;s11;s11;s7;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-960.inp" -scrdir="/scratch/" chk=000149402-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149402 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 35 16 16 16 16 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 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 (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| 0.000562 0.000093 0.095081 0.033258 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.168646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.0114126545 206 480 206 70 70 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 27 27 27 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 0 263.57369999999986 AuxInfo=1/0/N:13,14,16,17,18,11,10,15,12,1,7,9,6,8,2,5,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2,15.1,16.1,17.1,18.1/rA:27ClO1O1O1O1NNNN2C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s6;s2s6s7;s10;s10;s8;s13s15;s14s15;s1s11;s11;s11;s7;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817675 0.000000 12.363287 7.720510 0.000000 11.765219 7.041640 2.283111 0.000000 4.794363 4.604090 10.020973 10.301118 0.000000 4.134045 2.345817 8.748499 8.615152 2.262744 0.000000 6.264043 2.370973 6.391325 6.420797 3.895615 2.363527 0.000000 11.433147 6.724273 1.292971 1.292130 9.496444 8.001559 5.697360 0.000000 5.013561 3.587048 8.805298 9.031802 1.271562 1.408087 2.624264 8.242984 0.000000 7.447399 3.017469 5.021906 5.021252 5.280081 3.736036 1.415403 4.283854 4.010644 0.000000 2.773673 2.826683 10.049476 9.705376 2.756483 1.480655 3.742405 9.213908 2.539123 5.033991 0.000000 4.990791 1.257457 7.510084 7.211771 3.575055 1.455104 1.383018 6.672887 2.438311 2.510384 2.545244 0.000000 8.647697 4.416248 4.174467 4.800031 5.846969 4.747246 2.418628 3.773378 4.640862 1.424306 6.158161 3.744189 0.000000 7.686041 2.939658 4.812046 4.184370 6.343546 4.468435 2.496770 3.784620 5.082255 1.423145 5.521782 3.038700 2.466164 0.000000 10.030220 5.348910 2.376600 2.377005 8.033013 6.526801 4.219089 1.478467 6.774822 2.805388 7.758746 5.214361 2.423592 2.436055 0.000000 9.871006 5.416009 2.772892 3.651187 7.249167 6.075762 3.715140 2.493075 6.040472 2.453514 7.444373 4.952440 1.402259 2.847104 1.413214 0.000000 9.040523 4.294495 3.652258 2.779167 7.654401 5.858731 3.761614 2.495307 6.384160 2.443494 6.926319 4.439856 2.827711 1.405539 1.411947 2.465386 0.000000 1.880578 3.441891 10.657768 10.234972 3.439021 2.490881 4.519056 9.796465 3.379185 5.731638 1.538745 3.349754 6.864632 6.122908 8.369228 8.111173 7.493223 0.000000 2.953543 2.478666 10.005652 9.452799 3.729014 2.097859 3.957257 9.080556 3.355533 5.086420 1.100737 2.635342 6.331910 5.327918 7.667182 7.525062 6.701324 2.177211 0.000000 2.950178 3.820097 10.777436 10.563323 2.390158 2.093675 4.417113 10.007176 2.638712 5.772883 1.103232 3.385522 6.776653 6.393602 8.540370 8.111112 7.793492 2.180927 1.808043 0.000000 6.471563 3.221626 6.732785 7.069768 3.296872 2.405775 1.029419 6.209608 2.074345 2.105196 3.885296 2.037248 2.566799 3.403005 4.757187 3.966310 4.548444 4.688658 4.321240 4.354633 0.000000 8.734897 4.916385 4.832329 5.771175 5.382643 4.713429 2.628146 4.655441 4.282788 2.188260 6.185520 4.009062 1.096230 3.458610 3.419470 2.164993 3.923931 6.917669 6.516021 6.663896 2.323442 0.000000 6.966892 2.227221 5.782742 4.847313 6.297679 4.202768 2.750805 4.667875 5.090550 2.181721 5.011636 2.756852 3.453147 1.090959 3.430678 3.938009 2.174959 5.551854 4.664968 5.956956 3.768513 4.357842 0.000000 10.807843 6.457617 2.429162 3.975070 7.872978 6.927592 4.601199 2.692224 6.723618 3.454773 8.341928 5.905624 2.183991 3.939554 2.170899 1.092794 3.446412 9.014659 8.486369 8.945144 4.673679 2.517862 5.030507 0.000000 9.448564 4.753306 3.975348 2.434106 8.523179 6.593935 4.669457 2.692167 7.262945 3.443994 7.520309 5.142645 3.920478 2.180764 2.167393 3.445196 1.093139 8.023203 7.174559 8.437666 5.529694 5.016702 2.526090 4.331571 0.000000 2.426924 4.192783 10.916404 10.683043 3.066698 2.805775 4.782728 10.147809 3.250516 6.044629 2.207413 3.835418 7.022697 6.616449 8.712232 8.310469 7.969584 1.099333 3.108331 2.532227 4.748273 6.931548 6.184466 9.133946 8.586649 0.000000 2.427550 3.014303 10.156279 9.584698 4.200466 2.808839 4.362678 9.235093 3.859721 5.393301 2.200835 3.190583 6.597054 5.591022 7.858102 7.741473 6.903216 1.099068 2.515455 3.106999 4.721151 6.793680 4.947349 8.688104 7.345608 1.818489 0.000000 C9H9ClN4O4 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 0 263.57369999999986 AuxInfo=1/0/N:13,14,16,17,18,11,10,15,12,1,7,9,6,8,2,5,3,4/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2,15.1,16.1,17.1,18.1/rA:27ClO1O1O1O1NNNN2C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s6;s2s6s7;s10;s10;s8;s13s15;s14s15;s1s11;s11;s11;s7;s13;s14;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0650366 0.1170245 0.1068419 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= 8515 NPrTT= 43769 LenC2= 6947 LenP2D= 22597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.76D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1326.55615313504 -1326.63505335396 -0.078900218915 -1326.67699360648 -0.041940252518 -1325.52785142919 1.149142177282 -1326.97404472512 -1.446193295930 -1326.88396804044 0.090076684687 -1326.98003039518 -0.096062354741 -1327.01645602066 -0.036425625487 -1327.05812666244 -0.041670641772 -1327.06406359331 -0.005936930871 -1327.06452175275 -0.000458159439 -1327.06463892114 -0.000117168389 -1327.06464645008 -0.000007528940 -1327.06465865267 -0.000012202595 -1327.06465572615 0.000002926525 -1327.06465896574 -0.000003239595 -1327.06465888280 0.000000082943 -1327.06465901174 -0.000000128940 -1327.06465910592 -0.000000094184 -1327.06465910833 -0.000000002411 -1327.06465910851 -0.000000000177 -1327.06465910855 -0.000000000039 -1327.06465910852 0.000000000033 -1327.06465911 23 1.322060465873e+03 -5.747917483215e+03 1.784780945579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746227. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.13D-14 1.19D-09 XBig12= 8.41D+02 1.96D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 6.75D+02 5.54D+00. 81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 1.74D+00 1.51D-01. 81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 1.62D-03 6.04D-03. 76 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 4.30D-07 6.03D-05. 21 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 5.59D-11 8.70D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 8.16D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 423 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.197 8.998 161.606 -10.122 11.285 69.438 515.437 25.719 446.885 -26.406 49.882 109.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489.900S 2017-07-30T17:30:01.000+02:00 -100.70897 -18.84225 -18.80420 -18.80406 -18.80009 -14.21565 -14.17031 -14.12419 -14.09221 -10.09124 -10.00630 -9.98511 -9.98389 -9.98378 -9.95472 -9.95438 -9.95180 -9.94507 -9.18755 -7.01361 -6.99963 -6.99924 -1.11321 -1.10603 -1.02762 -0.95786 -0.93494 -0.91119 -0.82892 -0.79996 -0.75847 -0.73236 -0.72527 -0.69008 -0.65337 -0.61783 -0.61098 -0.57332 -0.55662 -0.53848 -0.51693 -0.49915 -0.48822 -0.47895 -0.47329 -0.46317 -0.45506 -0.43640 -0.43112 -0.42904 -0.42339 -0.41359 -0.40796 -0.39823 -0.39418 -0.37823 -0.37600 -0.36778 -0.34983 -0.32208 -0.29726 -0.27982 -0.27624 -0.27367 -0.27152 -0.26817 -0.26112 -0.24524 -0.24406 -0.24257 -0.16160 -0.14279 -0.08020 -0.07487 -0.04867 -0.02811 0.02981 0.04481 0.05359 0.06558 0.06867 0.06988 0.07295 0.08976 0.11192 0.12207 0.12812 0.13000 0.14022 0.14802 0.15055 0.15902 0.16920 0.18031 0.18850 0.20123 0.20867 0.20936 0.22231 0.23941 0.24195 0.25140 0.25786 0.26566 0.28273 0.28841 0.29575 0.29896 0.31436 0.31479 0.32181 0.32860 0.33913 0.34261 0.35195 0.36155 0.36209 0.37061 0.38857 0.39248 0.39494 0.40953 0.42651 0.43398 0.44683 0.45134 0.45258 0.48627 0.50515 0.51701 0.52812 0.53806 0.55677 0.57318 0.57929 0.58409 0.59053 0.60889 0.61481 0.62547 0.63047 0.65525 0.66300 0.67070 0.68415 0.69596 0.70639 0.71663 0.73042 0.74988 0.76296 0.78891 0.81076 0.83384 0.84959 0.85470 0.87279 0.88594 0.89752 0.91290 0.92630 0.93303 0.95407 0.96142 1.01767 1.02909 1.05016 1.06077 1.07683 1.11477 1.12701 1.18242 1.19155 1.22480 1.27196 1.31799 1.35314 1.39740 1.43444 1.46194 1.53739 1.65918 1.66729 1.74283 5.88607 5.88721 5.90148 8.64128 22.23299 22.34062 22.44921 22.51028 22.53215 22.56254 22.58078 22.67439 22.73057 31.26114 31.33807 31.40993 31.46860 41.44385 41.45760 41.49674 41.55202 217.51563 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 Cl O O O O N N N N C C C C C C C C C H H H H H H H H H -0.028261 -0.238007 -0.210956 -0.207537 -0.214236 -0.191327 -0.474063 0.022304 0.042498 0.507139 -0.332825 0.316896 -0.420357 -0.311573 0.393810 -0.341355 -0.357998 -0.569302 0.278510 0.274755 0.356071 0.243460 0.308782 0.291091 0.290135 0.280613 0.291732 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 Cl O O O O N N N N C C C C C C C C C -0.028261 -0.238007 -0.210956 -0.207537 -0.214236 -0.191327 -0.117992 0.022304 0.042498 0.507139 0.220441 0.316896 -0.176896 -0.002791 0.393810 -0.050264 -0.067864 0.003043 0.00000 1.31798758e+00 8.64785746e-01 4.29824648e-02 2.93196507e+02 8.99782668e+00 1.61605551e+02 -1.01217477e+01 1.12845689e+01 6.94376126e+01 -4.3121 -0.0022 -0.0018 -0.0008 1.5482 7.2534 21.8882 27.0878 39.2637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8039 27.0779 39.2539 58.1377 66.1103 80.7159 90.5121 124.7341 153.3816 176.3884 192.2004 232.5007 251.5047 318.5062 323.9694 334.7621 371.9693 416.3902 418.1857 467.6626 486.0891 507.6221 512.2645 624.3580 642.6761 667.0063 688.7202 705.5752 735.1414 737.1686 772.3988 792.4973 793.6778 832.5246 848.6187 849.1526 879.1855 920.5751 984.2380 1000.3231 1008.3067 1038.2507 1051.1660 1085.6985 1097.7195 1123.0076 1183.0536 1208.3747 1224.0532 1242.1222 1268.8275 1274.7415 1305.0354 1325.6772 1358.7872 1362.3806 1385.7795 1402.2146 1428.7773 1438.6393 1456.0220 1487.6387 1528.3468 1600.0026 1613.7419 1657.3871 3045.5896 3069.3604 3119.7560 3137.0299 3158.3492 3179.7401 3187.1732 3202.0765 3425.5841 5.9484 9.9729 9.8772 2.9319 9.4251 6.3215 8.3502 8.2857 6.6620 11.4330 9.9038 8.0318 9.7599 6.3351 4.0374 4.2664 8.3507 3.3235 6.5175 11.2335 9.6178 3.2111 7.1862 7.1794 8.0361 4.6666 6.7360 6.4639 2.2074 4.2726 4.4413 1.8798 1.6272 5.1245 4.5717 1.3200 1.5565 2.9668 1.3457 3.1906 1.3268 2.2206 2.5211 3.7275 2.8078 1.3055 1.4739 1.8055 4.0133 2.4090 1.1761 2.6049 1.3588 1.2483 1.6320 3.3861 7.4529 7.4589 4.1589 1.1435 1.0931 2.4227 2.2563 6.0598 5.7585 8.5362 1.0594 1.0558 1.1049 1.0911 1.1129 1.0905 1.0948 1.0960 1.0765 0.0017 0.0043 0.0090 0.0058 0.0243 0.0243 0.0403 0.0760 0.0923 0.2096 0.2156 0.2558 0.3637 0.3786 0.2497 0.2817 0.6807 0.3395 0.6715 1.4475 1.3389 0.4875 1.1111 1.6489 1.9556 1.2232 1.8825 1.8960 0.7029 1.3680 1.5612 0.6956 0.6039 2.0926 1.9398 0.5608 0.7088 1.4813 0.7680 1.8811 0.7948 1.4104 1.6413 2.5888 1.9934 0.9700 1.2154 1.5533 3.5428 2.1899 1.1156 2.4939 1.3635 1.2925 1.7753 3.7029 8.4327 8.6409 5.0022 1.3944 1.3654 3.1590 3.1052 9.1401 8.8354 13.8153 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