Gaussian 09 GINC-KIMIK2034 CBGUSER 000099536 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.0938 0 1 AuxInfo=1/0/N:10,12,8,6,7,9,11,4,5,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NNN2CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;;s3s6;s6;s3s4;s8;s2s4;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26274.inp" -scrdir="/scratch/" chk=000099536.chk nprocshared=4 mem=7GB #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 000099536 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 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 5 11 5 7 9 9 11 24 7 8 13 14 15 16 10 17 18 19 20 21 22 23 12 25 26 27 1.2369 1.2283 1.3179 1.473 1.469 1.4528 1.3842 1.0157 1.525 1.5304 1.0971 1.0979 1.0993 1.0969 1.5208 1.0963 1.0962 1.0981 1.0977 1.0947 1.0945 1.0947 1.5048 1.0934 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 9 9 11 1 7 7 7 8 8 13 3 3 3 6 6 15 6 6 6 10 10 17 3 3 3 4 4 19 8 8 8 21 21 22 2 2 4 11 11 11 25 25 26 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 9 9 11 24 24 3 8 13 14 13 14 14 6 15 16 15 16 16 10 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 4 12 12 25 26 27 26 27 27 113.1985 111.5991 110.4576 122.5022 117.8009 119.5445 111.1263 112.5935 110.8493 109.3274 107.9221 109.0766 106.8936 112.43 110.5907 110.3357 109.3097 107.1408 106.8221 111.4132 109.8494 109.8027 109.0606 109.354 107.2646 110.2495 112.3316 111.3789 109.5137 105.389 107.7122 111.0106 110.2424 111.0175 108.0739 108.3259 108.0635 125.6504 122.002 112.3398 109.3877 110.4925 109.6181 109.4569 109.3024 108.5626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 5 9 9 9 5 5 5 7 7 7 11 11 11 24 24 24 9 9 24 24 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 17 17 17 18 18 18 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 1 1 6 15 16 6 15 16 4 19 20 4 19 20 3 19 20 3 19 20 2 12 2 12 3 15 16 3 15 16 3 15 16 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 149.9978 -84.6463 -57.1062 65.3891 -176.6455 176.9264 -60.5783 57.3871 170.2241 -67.3339 53.5977 -62.9148 59.5271 -179.5413 154.7587 30.6741 -84.9408 -29.7547 -153.8392 90.5459 -0.0007 178.9898 -175.4114 3.579 -178.8716 57.9132 -57.4891 60.1216 -63.0937 -178.4959 -57.466 179.3187 63.9164 177.5434 56.5788 -61.154 -59.7907 179.2448 61.5119 55.9952 -64.9694 177.2978 60.2319 179.9579 -60.3246 -178.3433 -58.6173 61.1001 -61.3318 58.3942 178.1116 102.9267 -136.5094 -16.9052 -76.106 44.458 164.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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= 5253 NPrTT= 26403 LenC2= 4817 LenP2D= 16165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.49D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00109 0.00302 0.00417 0.00483 0.00493 0.00619 0.01030 0.01253 0.01949 0.03599 0.03674 0.03788 0.04030 0.04733 0.04890 0.04910 0.05246 0.05558 0.05607 0.05760 0.06636 0.06979 0.07572 0.08060 0.08313 0.09372 0.10006 0.12062 0.12172 0.12965 0.13826 0.15513 0.15977 0.16005 0.16021 0.16080 0.16115 0.16373 0.21216 0.21777 0.21890 0.22087 0.22585 0.24673 0.25538 0.25607 0.27570 0.29406 0.29748 0.30417 0.32205 0.32557 0.33853 0.33917 0.34006 0.34057 0.34102 0.34154 0.34256 0.34278 0.34291 0.34333 0.34376 0.34406 0.34560 0.34887 0.37900 0.39314 0.42729 0.45090 0.47822 0.62088 0.86537 0.90846 RFO step: Lambda=-9.32016249D-09. 1 2 0.00068560 0.00000040 0.00000033 0.00000005 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 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 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 2.45394 2.40026 2.59528 2.80642 2.81282 2.75752 2.62723 1.93047 2.90826 2.92199 2.08920 2.09057 2.09759 2.09284 2.91711 2.09566 2.09636 2.07973 2.08353 2.09026 2.08843 2.09012 2.87851 2.08610 2.08457 2.08474 2.07969 2.09473 2.10821 2.11498 2.04125 2.11386 1.98011 1.93292 1.92247 1.91339 1.92072 1.91910 1.85368 1.98823 1.88684 1.86755 1.91640 1.93157 1.86867 1.95907 1.91183 1.91241 1.91092 1.90986 1.85695 1.97648 1.87155 1.88058 1.89580 1.89705 1.94313 1.93810 1.94338 1.93722 1.88235 1.87819 1.88194 2.11991 2.14252 2.02068 1.90332 1.97980 1.90385 1.89930 1.87036 1.90411 3.08635 -0.01954 -0.08255 2.05266 -2.22310 3.02305 -1.12493 0.88250 1.24762 -2.94456 -0.85108 -1.85767 0.23334 2.32681 1.52711 -0.54999 -2.66678 -1.44318 2.76291 0.64612 0.02556 -3.12862 2.98873 -0.16546 -3.11810 1.04621 -1.01303 1.03628 -1.08260 3.14135 -0.99740 -3.11628 1.10767 3.13635 1.00975 -1.02118 -1.01700 3.13958 1.10866 1.01902 -1.10758 -3.13851 1.04158 3.13947 -1.04694 -3.11449 -1.01660 1.08018 -1.08553 1.01235 3.10913 1.07692 -3.08663 -0.96044 -2.05190 0.06774 2.19392 0.00004 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00009 0.00003 -0.00011 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00006 0.00004 0.00007 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00005 -0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00007 0.00001 0.00010 0.00009 0.00007 0.00003 0.00003 0.00000 -0.00027 -0.00024 -0.00025 -0.00007 -0.00004 -0.00005 0.00001 -0.00007 -0.00021 -0.00028 0.00057 0.00058 0.00054 0.00057 0.00058 0.00054 0.00059 0.00060 0.00056 0.00031 0.00032 0.00032 0.00032 0.00034 0.00034 0.00026 0.00028 0.00028 0.00015 0.00015 0.00016 0.00013 0.00012 0.00013 0.00014 0.00013 0.00014 0.00053 0.00052 0.00056 0.00061 0.00059 0.00064 0.00004 0.00002 -0.00007 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00007 0.00002 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00009 0.00007 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00015 -0.00002 0.00005 0.00000 -0.00001 0.00022 0.00017 0.00017 0.00011 0.00024 0.00021 -0.00006 0.00007 0.00004 -0.00009 -0.00020 -0.00022 -0.00011 -0.00022 -0.00024 0.00005 0.00015 0.00006 0.00016 -0.00008 0.00000 -0.00007 -0.00006 0.00001 -0.00005 -0.00005 0.00002 -0.00004 0.00058 0.00055 0.00058 0.00058 0.00055 0.00058 0.00053 0.00050 0.00053 0.00017 0.00018 0.00016 0.00016 0.00017 0.00015 0.00017 0.00018 0.00016 -0.00015 -0.00015 -0.00015 -0.00025 -0.00025 -0.00025 0.00008 0.00002 -0.00011 0.00005 0.00006 -0.00003 -0.00004 0.00000 -0.00007 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00008 0.00001 -0.00008 0.00001 -0.00005 0.00001 0.00003 0.00005 0.00001 0.00005 -0.00004 -0.00002 -0.00006 -0.00003 -0.00006 -0.00007 0.00003 0.00013 0.00000 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00010 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00020 -0.00003 0.00003 0.00001 -0.00006 0.00027 0.00024 0.00017 0.00021 0.00034 0.00028 -0.00003 0.00009 0.00004 -0.00036 -0.00044 -0.00047 -0.00018 -0.00025 -0.00029 0.00005 0.00008 -0.00014 -0.00012 0.00049 0.00057 0.00047 0.00051 0.00059 0.00049 0.00054 0.00062 0.00052 0.00088 0.00087 0.00090 0.00090 0.00089 0.00091 0.00080 0.00078 0.00081 0.00032 0.00033 0.00032 0.00029 0.00029 0.00028 0.00031 0.00031 0.00030 0.00038 0.00036 0.00042 0.00035 0.00034 0.00039 2.45402 2.40028 2.59517 2.80646 2.81288 2.75749 2.62719 1.93047 2.90819 2.92200 2.08922 2.09056 2.09759 2.09283 2.91709 2.09565 2.09636 2.07974 2.08352 2.09025 2.08843 2.09012 2.87848 2.08611 2.08456 2.08474 2.07977 2.09473 2.10812 2.11499 2.04120 2.11387 1.98014 1.93296 1.92249 1.91344 1.92067 1.91909 1.85362 1.98819 1.88677 1.86747 1.91644 1.93171 1.86867 1.95907 1.91178 1.91243 1.91096 1.90986 1.85694 1.97646 1.87157 1.88050 1.89590 1.89705 1.94311 1.93810 1.94337 1.93723 1.88235 1.87819 1.88193 2.11994 2.14249 2.02069 1.90329 1.97981 1.90387 1.89930 1.87033 1.90414 3.08655 -0.01957 -0.08252 2.05267 -2.22316 3.02331 -1.12468 0.88267 1.24782 -2.94422 -0.85080 -1.85771 0.23343 2.32685 1.52675 -0.55042 -2.66725 -1.44335 2.76266 0.64583 0.02562 -3.12854 2.98858 -0.16558 -3.11761 1.04678 -1.01255 1.03679 -1.08201 -3.14134 -0.99686 -3.11566 1.10819 3.13723 1.01062 -1.02028 -1.01610 3.14047 1.10957 1.01981 -1.10680 -3.13770 1.04191 3.13979 -1.04662 -3.11420 -1.01631 1.08046 -1.08523 1.01266 3.10943 1.07730 -3.08626 -0.96002 -2.05154 0.06808 2.19432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003467 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.288060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 5 11 5 7 9 9 11 24 7 8 13 14 15 16 10 17 18 19 20 21 22 23 12 25 26 27 1.2986 1.2702 1.3734 1.4851 1.4885 1.4592 1.3903 1.0216 1.539 1.5463 1.1056 1.1063 1.11 1.1075 1.5437 1.109 1.1093 1.1005 1.1026 1.1061 1.1052 1.106 1.5232 1.1039 1.1031 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 9 9 11 1 7 7 7 8 8 13 3 3 3 6 6 15 6 6 6 10 10 17 3 3 3 4 4 19 8 8 8 21 21 22 2 2 4 11 11 11 25 25 26 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 9 9 11 24 24 3 8 13 14 13 14 14 6 15 16 15 16 16 10 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 4 12 12 25 26 27 26 27 27 119.1574 120.0191 120.7913 121.1796 116.9551 121.1154 113.4517 110.7479 110.1496 109.629 110.0489 109.9565 106.2079 113.917 108.1077 107.0027 109.8019 110.6709 107.0671 112.2466 109.5395 109.5731 109.4876 109.4269 106.3952 113.244 107.232 107.7491 108.6212 108.6932 111.3331 111.0449 111.3477 110.9946 107.8504 107.6122 107.8273 121.462 122.7574 115.7765 109.052 113.4341 109.0826 108.822 107.1635 109.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 5 9 9 9 5 5 5 7 7 7 11 11 11 24 24 24 9 9 24 24 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 17 17 17 18 18 18 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 1 1 6 15 16 6 15 16 4 19 20 4 19 20 3 19 20 3 19 20 2 12 2 12 3 15 16 3 15 16 3 15 16 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 25 26 27 25 26 176.8346 -1.1193 -4.7299 117.6088 -127.374 173.2077 -64.4536 50.5636 71.4832 -168.7107 -48.7635 -106.4367 13.3694 133.3166 87.4968 -31.5119 -152.7952 -82.6881 158.3032 37.0199 1.4648 -179.2566 171.2415 -9.48 -178.654 59.9432 -58.0421 59.3745 -62.0283 -180.0137 -57.1469 -178.5497 63.4649 179.6994 57.8543 -58.5092 -58.2701 179.8848 63.5213 58.3853 -63.4598 -179.8232 59.6784 179.8782 -59.9851 -178.4469 -58.247 61.8896 -62.1965 58.0034 178.14 61.7032 -176.8506 -55.0291 -117.565 3.8811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 AuxInfo=1/0/N:10,12,8,6,7,9,11,4,5,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NNN2CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;;s3s6;s6;s3s4;s8;s2s4;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.686994 0.000000 2.107561 4.246142 0.000000 4.041448 2.325200 2.397034 0.000000 1.236909 5.126606 1.317883 3.561959 0.000000 3.746453 6.074668 2.491931 4.245753 2.867989 0.000000 3.371028 4.559260 1.472997 2.869286 2.331503 1.525046 0.000000 5.257888 6.794105 3.853951 5.190714 4.302091 1.530394 2.541892 0.000000 2.865832 2.889676 1.468960 1.452809 2.306495 3.788447 2.416631 4.957313 0.000000 6.042503 8.274996 5.011940 6.544113 5.253968 2.520773 3.886808 1.520780 6.268263 0.000000 5.275373 1.228276 3.672841 1.384207 4.759442 5.398204 3.952326 6.139405 2.487533 7.570313 0.000000 6.409797 2.394141 4.744860 2.400777 5.954475 6.131606 4.841222 6.694782 3.786640 8.058603 1.504756 0.000000 3.446899 6.627959 2.766287 4.895893 2.606313 1.097071 2.172618 2.139855 4.137881 2.734747 6.077890 6.969778 0.000000 3.743936 6.444933 2.722983 4.362322 3.177213 1.097914 2.153950 2.155420 4.068099 2.722739 5.611567 6.185118 1.763241 0.000000 3.871189 4.434466 2.125379 3.279025 2.673304 2.154777 1.099330 2.765610 2.681993 4.188065 4.096139 5.124234 2.521658 3.061141 0.000000 4.167875 4.237076 2.120361 2.499936 3.262733 2.124855 1.096907 2.727385 2.651762 4.122431 3.449468 4.063112 3.051312 2.471585 1.763431 0.000000 5.794312 6.542418 4.133504 4.971029 4.860335 2.164074 2.763912 1.096258 5.050415 2.145563 5.795440 6.127818 3.053504 2.519666 3.072951 2.493101 0.000000 5.594404 6.756873 4.167931 5.467891 4.502989 2.163435 2.798842 1.096198 5.122661 2.149272 6.279120 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25.5473 -13.6104 -1.4463 -26.8489 -1.0851 -34.9770 -1.0896 5.2361 5.5086 -7.0803 -3262.4127 -1125.8676 -215.6515 58.6555 129.0332 0.2579 2.8573 -3.9437 -9.6640 -656.7878 -578.5546 -216.2570 6.5973 -4.7635 3.7235 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 0 158.0938 AuxInfo=1/0/N:10,12,8,6,7,9,11,4,5,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NNN2CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;;s3s6;s6;s3s4;s8;s2s4;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902359 0.000000 2.234261 3.435951 0.000000 2.955851 2.321529 2.461555 0.000000 1.298570 4.539189 1.373365 3.125612 0.000000 4.082429 4.789804 2.535182 4.722569 2.787935 0.000000 3.608045 3.541172 1.485091 3.517320 2.465569 1.538986 0.000000 5.617996 5.431353 3.884404 5.906895 4.325541 1.546250 2.538777 0.000000 2.636750 2.813676 1.488482 1.459217 2.479338 3.928008 2.585396 5.120156 0.000000 6.486407 6.815317 5.098607 7.180122 5.212716 2.565370 3.922411 1.543667 6.455287 0.000000 4.177335 1.270165 3.285762 1.390268 4.122620 5.070607 3.879698 5.999464 2.482492 7.300607 0.000000 5.003550 2.455060 4.597147 2.468791 5.173082 6.282246 5.257852 7.210457 3.840611 8.395997 1.523240 0.000000 3.942948 5.628194 2.800822 5.197883 2.688600 1.105555 2.182412 2.187516 4.247813 2.803159 5.781002 7.008330 0.000000 3.915492 4.811135 2.776257 4.649662 2.715944 1.106284 2.176285 2.186876 4.163136 2.802923 4.930981 5.940816 1.768865 0.000000 4.218686 3.998987 2.112410 4.073525 3.157575 2.181281 1.109996 2.781033 2.881543 4.219703 4.478368 5.952862 2.534174 3.095312 0.000000 4.212140 2.716676 2.096163 3.350670 3.200448 2.190502 1.107483 2.778023 2.765098 4.219762 3.303612 4.643288 3.105062 2.547922 1.783308 0.000000 6.017342 4.927478 4.149832 5.803148 4.775475 2.183516 2.761536 1.108976 5.208166 2.180578 5.637578 6.768553 3.100652 2.543263 3.106989 2.538074 0.000000 6.037130 5.731752 4.167871 6.254165 4.761640 2.184224 2.767489 1.109345 5.277757 2.180067 6.398355 7.727267 2.545362 3.101098 2.546665 3.099762 1.776224 0.000000 3.700067 2.469479 2.096987 2.089522 3.350890 4.115273 2.598547 5.039279 1.100548 6.497247 2.605818 4.088755 4.548290 4.533835 2.585834 2.563091 5.017170 5.031360 0.000000 2.461152 3.812953 2.105184 2.091943 2.679370 4.583896 3.354042 5.855826 1.102554 7.129968 3.335869 4.531873 4.663334 4.867507 3.468813 3.752450 6.088751 5.927636 1.819254 0.000000 6.446472 7.462891 5.278484 7.544353 5.205968 2.829170 4.252757 2.198342 6.697077 1.106115 7.849945 8.991674 2.614892 3.160863 4.443981 4.791145 3.107464 2.547171 6.818157 7.225128 0.000000 7.541317 7.428430 6.025369 8.038951 6.256850 3.530125 4.735081 2.201435 7.311232 1.105151 8.044098 9.138103 3.819824 3.820246 4.902267 4.898906 2.526536 2.524240 7.232292 8.024681 1.787254 0.000000 6.431585 6.862112 5.266611 7.175200 5.222212 2.830786 4.250282 2.197652 6.644139 1.106045 7.241644 8.179946 3.163322 2.616147 4.789536 4.447329 2.545111 3.106666 6.808905 7.360902 1.785265 1.786934 0.000000 2.616581 3.236339 2.946404 1.021560 3.178613 5.234441 4.202381 6.544415 2.127046 7.705752 2.108148 2.634238 5.590496 5.027847 4.825080 4.168450 6.516405 6.963047 2.975123 2.362178 7.997124 8.631035 7.612159 0.000000 5.914849 2.789684 5.409466 3.171132 6.108997 7.146786 6.010488 7.985401 4.463300 9.239883 2.153295 1.103916 7.896351 6.893475 6.581380 5.328814 7.479903 8.417777 4.515501 5.092955 9.869552 9.923232 9.080094 3.404968 0.000000 4.687768 3.367883 4.795054 2.578822 5.113779 6.648384 5.697652 7.738486 4.037377 8.853895 2.207623 1.103109 7.252178 6.231453 6.434589 5.256750 7.412944 8.294168 4.522651 4.523409 9.357994 9.678614 8.584906 2.297179 1.794780 0.000000 5.470824 2.749963 4.968940 3.220291 5.487499 6.255662 5.424483 7.059757 4.495921 8.135220 2.153157 1.103199 7.073934 5.784726 6.225725 4.701034 6.512572 7.685981 4.729047 5.307579 8.816684 8.827037 7.811161 3.407467 1.776076 1.797281 0.000000 1.2528219 0.4405333 0.3630415 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= 149 149 149 149 149 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 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 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= 5253 NPrTT= 26403 LenC2= 4826 LenP2D= 16193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.46D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -589.243154412721 -589.240600630875 0.002553781846 -586.672496862145 2.568103768730 -589.383177248976 -2.710680386831 -589.460997077462 -0.077819828486 -589.422498789548 0.038498287914 -589.567040354002 -0.144541564454 -589.580240656063 -0.013200302061 -589.581015602445 -0.000774946381 -589.581114083965 -0.000098481520 -589.581120576270 -0.000006492305 -589.581072369601 0.000048206669 -589.581057244374 0.000015125227 -589.581073816250 -0.000016571876 -589.581074581505 -0.000000765255 -589.581074699358 -0.000000117852 -589.581074713103 -0.000000013746 -589.581074715035 -0.000000001932 -589.581074715175 -0.000000000141 -589.581074715177 -0.000000000001 -589.581074715 20 5.878639983999e+02 -2.814958101229e+03 9.183262104494e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.96353405e-01 -1.54518886e+00 -8.74713102e-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 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016650992 0.063119754 -0.021577281 -0.015989556 0.021339936 0.046775298 -0.045657248 -0.094007487 -0.015117250 0.004231325 -0.004351851 0.006873785 0.073699092 0.033605401 0.036799234 0.003391977 0.002259880 -0.000380110 0.015096749 -0.006802526 0.010213208 -0.003703668 0.002042296 -0.001084727 -0.031618457 0.007878723 -0.021075803 0.003843260 -0.003327153 0.000731978 0.015241475 -0.017120946 -0.036720868 -0.001510431 -0.007778810 -0.002822481 0.000868810 0.006583681 0.001779219 0.000139094 0.001442790 -0.006758038 -0.001411359 -0.001104094 0.009548776 -0.008053084 0.001076167 -0.002546614 -0.005066514 -0.006956506 -0.001633063 -0.001583363 -0.001266748 0.007700482 -0.000242028 -0.004063627 0.007239697 0.007390291 0.012160693 0.002109061 0.004438654 0.005261057 0.001775797 0.005145805 -0.005316732 0.001135597 0.001392514 0.000676908 -0.007007698 0.000790701 0.000988164 -0.004818371 -0.004306406 0.000033202 -0.007131675 0.003692771 -0.005375203 -0.005425046 -0.003569410 -0.000996970 0.001416896 0.094007487 0.019778057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.652869309857 -589.652892935296 -0.000023625438 -589.652892893436 0.000000041859 -589.652893028663 -0.000000135227 -589.652893083495 -0.000000054831 -589.652893095859 -0.000000012364 -589.652893097147 -0.000000001288 -589.652893097297 -0.000000000150 -589.652893097309 -0.000000000013 -589.652893097313 -0.000000000004 -589.652893097 10 5.869040343326e+02 -2.819382889650e+03 9.215193984634e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.772570 -18.741645 -14.107470 -14.070989 -14.039520 -10.013534 -9.984482 -9.945788 -9.910450 -9.900143 -9.898414 -9.884575 -1.036628 -0.956279 -0.886543 -0.846191 -0.728759 -0.704420 -0.675483 -0.660146 -0.603290 -0.552398 -0.534509 -0.517157 -0.481586 -0.461270 -0.445618 -0.437431 -0.425813 -0.403678 -0.397867 -0.382816 -0.374979 -0.368766 -0.360791 -0.348057 -0.344968 -0.330037 -0.321296 -0.315393 -0.302518 -0.297006 -0.286638 -0.243406 -0.230115 -0.212995 -0.184041 -0.091431 -0.035177 0.054302 0.071459 0.077094 0.087197 0.092005 0.101558 0.115692 0.125025 0.126862 0.137606 0.144880 0.149660 0.151962 0.159805 0.162518 0.168603 0.174437 0.187070 0.190294 0.199084 0.203274 0.207727 0.224274 0.233637 0.234055 0.248725 0.257896 0.270379 0.276599 0.286037 0.294462 0.305245 0.312954 0.323473 0.332601 0.341650 0.357714 0.376860 0.387922 0.391153 0.415050 0.441090 0.445510 0.464589 0.476359 0.479637 0.493091 0.509021 0.544253 0.571638 0.573669 0.591158 0.647734 0.656398 0.698165 0.713875 0.723719 0.749052 0.793545 0.814548 0.828938 0.852834 0.863639 0.895792 0.915746 0.937956 0.951720 0.963211 0.987480 0.991331 1.037774 1.053437 1.060520 1.082150 1.092319 1.102452 1.117406 1.133074 1.149805 1.177075 1.187424 1.204517 1.230683 1.241080 1.339257 1.449253 1.529781 1.667530 1.694029 22.378297 22.478733 22.525165 22.587034 22.600121 22.640172 22.658893 31.312479 31.446047 31.469208 41.512429 41.543380 29.117375 29.117840 22.049404 22.045008 22.045439 15.959215 15.958817 15.957940 15.955308 15.957649 15.958754 15.957715 2.391459 2.430736 2.219189 2.185210 1.433577 1.683540 1.697917 1.563219 1.560604 1.632944 1.512904 1.507322 1.363205 1.458068 1.956679 1.145665 1.464359 1.098652 1.265535 1.200054 1.218412 1.219131 1.628752 1.907388 1.335181 1.563226 1.156070 1.834007 1.482054 1.225280 1.045762 2.054492 2.089165 2.341708 2.500087 2.488534 2.120703 1.280937 1.593022 1.218429 1.616214 1.234104 1.500766 1.494745 1.333474 1.407668 1.361145 1.212716 1.461215 1.335204 1.209282 1.115633 1.171316 0.853776 1.392730 1.692108 1.797127 1.874237 1.506104 1.440671 1.581811 1.616792 1.498013 1.143981 1.433748 1.496308 1.334969 2.136200 1.305016 1.663467 1.722922 1.993368 1.773968 1.578672 1.584783 2.723711 3.008991 2.374678 1.699258 2.454986 2.066767 2.278031 2.532744 2.598433 2.366097 2.075594 2.173599 2.097144 2.366074 2.148896 2.295725 2.499693 2.353274 2.302983 2.594900 2.623127 2.854116 2.642380 2.997324 2.711383 2.775133 2.896635 2.810337 3.092977 2.635790 3.023381 2.984291 2.545026 2.549948 2.658648 2.619822 2.816464 2.645111 2.668111 2.663653 2.720491 2.733303 2.648439 3.288077 3.076998 2.876919 2.984172 3.647842 3.411616 5.079694 4.972994 57.406598 57.405188 57.404114 57.404667 57.387219 57.390309 57.372400 80.091000 80.067796 80.065860 105.845331 105.846389 5.869040343326D+02 PT3071.100S 2017-06-28T05:49:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.191296 -0.234436 -0.057154 -0.364100 0.037012 -0.379972 -0.366821 -0.358942 -0.360515 -0.690580 0.233407 -0.792585 0.228273 0.205150 0.227592 0.219954 0.192299 0.205525 0.261329 0.275072 0.217174 0.221761 0.212783 0.326437 0.247349 0.219734 0.265551 0.00000 -10.01353 -9.98448 -9.94579 -9.91045 -9.90014 -9.89841 -9.88457 -1.03663 -0.95628 -0.88654 -0.84619 -0.72876 -0.70442 -0.67548 -0.66015 -0.60329 -0.55240 -0.53451 -0.51716 -0.48159 -0.46127 -0.44562 -0.43743 -0.42581 -0.40368 -0.39787 -0.38282 -0.37498 -0.36877 -0.36079 -0.34806 -0.34497 -0.33004 -0.32130 -0.31539 -0.30252 -0.29701 -0.28664 -0.24341 -0.23012 -0.21299 -0.18404 -0.09143 -0.03518 0.05430 0.07146 0.07709 0.08720 0.09201 0.10156 0.11569 0.12503 0.12686 0.13761 0.14488 0.14966 0.15196 0.15981 0.16252 0.16860 0.17444 0.18707 0.19029 0.19908 0.20327 0.20773 0.22427 0.23364 0.23405 0.24872 0.25790 0.27038 0.27660 0.28604 0.29446 0.30524 0.31295 0.32347 0.33260 0.34165 0.35771 0.37686 0.38792 0.39115 0.41505 0.44109 0.44551 0.46459 0.47636 0.47964 0.49309 0.50902 0.54425 0.57164 0.57367 0.59116 0.64773 0.65640 0.69816 0.71388 0.72372 0.74905 0.79354 0.81455 0.82894 0.85283 0.86364 0.89579 0.91575 0.93796 0.95172 0.96321 0.98748 0.99133 1.03777 1.05344 1.06052 1.08215 1.09232 1.10245 1.11741 1.13307 1.14981 1.17708 1.18742 1.20452 1.23068 1.24108 1.33926 1.44925 1.52978 1.66753 1.69403 22.37830 22.47873 22.52517 22.58703 22.60012 22.64017 22.65889 31.31248 31.44605 31.46921 41.51243 41.54338 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13270 0.85895 0.98328 0.93268 1.14759 1.00941 1.14781 0.34292 0.34206 0.40565 1.13251 0.85921 0.97092 0.86319 1.13317 1.18601 1.06015 0.39358 0.38269 0.30377 1.15944 0.83077 0.85176 0.67380 0.96982 1.04412 0.98947 0.13753 0.24844 0.14670 1.15919 0.83114 0.83041 0.68326 1.07532 0.99722 1.03709 0.33300 0.10890 0.26686 1.16047 0.82963 0.95752 0.86636 1.06679 0.79844 0.82555 0.16249 0.13109 0.13948 1.17427 0.81425 0.72547 0.61744 0.85403 0.91018 0.90168 0.07771 0.15046 0.13759 1.17432 0.81421 0.73554 0.62912 0.87480 0.86719 0.89289 0.07552 0.13036 0.13555 1.17430 0.81428 0.72222 0.61845 0.86909 0.89206 0.89135 0.07233 0.14589 0.15205 1.17430 0.81431 0.73963 0.64301 0.74583 0.97336 0.90615 0.03455 0.22453 0.17852 1.17426 0.81437 0.72497 0.68586 0.87541 0.91823 0.90737 0.15361 0.22645 0.20912 1.17460 0.81423 0.79823 0.22091 0.80724 0.82741 0.82907 0.10286 0.05998 0.08429 1.17419 0.81435 0.72737 0.71071 0.90413 0.93529 0.90037 0.19263 0.22320 0.17988 0.51162 0.27209 0.51105 0.27703 0.51224 0.26616 0.50808 0.22772 0.51346 0.28767 0.51378 0.29476 0.50752 0.23175 0.50766 0.21442 0.51054 0.27662 0.51111 0.27058 0.51057 0.27553 0.48877 0.17888 0.50324 0.24038 0.50992 0.27195 0.50362 0.24152 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 O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.303048 -0.285213 -0.051846 -0.322392 0.062162 -0.363087 -0.329509 -0.352031 -0.434190 -0.689653 0.281178 -0.762109 0.216291 0.211926 0.221602 0.264203 0.198869 0.191453 0.260727 0.277912 0.212843 0.218306 0.213898 0.332350 0.256374 0.218131 0.254853 0.00000 -3.18052553e-01 -1.96302736e-01 3.44865596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8084 -0.4990 0.8766 1.2926 -63.7446 -81.2181 -75.4112 -5.3178 9.1805 10.3397 9.7134 -7.7601 -1.9532 -5.3178 9.1805 10.3397 -56.7983 55.1154 44.5321 -5.9196 18.8551 -6.1046 -15.9777 10.2074 18.9263 -7.8998 -2831.5491 -893.5003 -413.5431 155.2160 -90.0771 107.1588 132.8409 -150.1632 108.7006 -626.8083 -545.7028 -235.7467 43.1512 -31.4530 33.9385 0 -589.6528931 5.087E-9 1.3E-5 7.2216462,-5.769458,-1.4521882,-3.9536896,6.8254544,7.6872925 C01 [X(C7H15N3O2)] -0.3180526 -0.1963027 0.3448656 @ -0.000021418 0.000024623 -0.000023018 0.000004499 -0.000011592 0.000010680 0.000022384 0.000016874 -0.000055542 0.000001041 -0.000016441 0.000004631 0.000003948 -0.000041620 0.000045596 -0.000023157 -0.000000480 0.000006675 0.000018682 -0.000015969 0.000007972 0.000009575 -0.000006198 -0.000003627 -0.000018875 -0.000009593 -0.000004417 -0.000000798 0.000003641 0.000001721 -0.000007831 0.000031178 -0.000006080 0.000007284 0.000002692 0.000003680 0.000007156 -0.000000062 -0.000007816 0.000001473 -0.000001004 0.000000414 -0.000001400 0.000005823 -0.000003799 -0.000005605 0.000010325 0.000001458 -0.000000577 0.000003481 0.000001075 -0.000001517 0.000002168 0.000002187 0.000001736 0.000010721 0.000005975 0.000009065 0.000002915 -0.000004742 -0.000001122 -0.000003617 -0.000000899 -0.000002935 -0.000002659 0.000000156 -0.000000059 -0.000003260 0.000000305 0.000002417 0.000003695 -0.000000656 0.000000117 0.000000738 0.000007482 -0.000000665 -0.000002498 0.000003906 -0.000003420 -0.000003878 0.000006682 158.0938 AuxInfo=1/0/N:10,12,8,6,7,9,11,4,5,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NNN2CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;;s3s6;s6;s3s4;s8;s2s4;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000099536 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:10,12,8,6,7,9,11,4,5,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NNN2CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;;s3s6;s6;s3s4;s8;s2s4;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21167.inp" -scrdir="/scratch/" chk=000099536-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 000099536 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 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000056 0.093638 0.033068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.118129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.3065832857 150 348 150 47 47 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 0 158.0938 AuxInfo=1/0/N:10,12,8,6,7,9,11,4,5,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NNN2CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;;s3s6;s6;s3s4;s8;s2s4;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902359 0.000000 2.234262 3.435950 0.000000 2.955851 2.321528 2.461555 0.000000 1.298569 4.539189 1.373365 3.125612 0.000000 4.082429 4.789804 2.535182 4.722568 2.787936 0.000000 3.608045 3.541171 1.485091 3.517320 2.465570 1.538986 0.000000 5.617995 5.431353 3.884403 5.906894 4.325541 1.546250 2.538776 0.000000 2.636750 2.813676 1.488482 1.459217 2.479339 3.928008 2.585396 5.120156 0.000000 6.486407 6.815316 5.098607 7.180122 5.212716 2.565370 3.922410 1.543667 6.455287 0.000000 4.177336 1.270165 3.285762 1.390268 4.122621 5.070607 3.879698 5.999464 2.482492 7.300606 0.000000 5.003551 2.455060 4.597147 2.468792 5.173082 6.282246 5.257852 7.210457 3.840611 8.395997 1.523240 0.000000 3.942948 5.628193 2.800821 5.197883 2.688601 1.105555 2.182412 2.187516 4.247812 2.803159 5.781002 7.008330 0.000000 3.915492 4.811134 2.776256 4.649662 2.715945 1.106283 2.176284 2.186876 4.163136 2.802922 4.930980 5.940816 1.768865 0.000000 4.218687 3.998987 2.112410 4.073525 3.157576 2.181281 1.109996 2.781032 2.881544 4.219703 4.478369 5.952863 2.534173 3.095312 0.000000 4.212140 2.716676 2.096162 3.350670 3.200448 2.190502 1.107482 2.778023 2.765098 4.219762 3.303612 4.643288 3.105062 2.547921 1.783309 0.000000 6.017343 4.927478 4.149832 5.803148 4.775476 2.183517 2.761536 1.108976 5.208166 2.180578 5.637578 6.768553 3.100653 2.543263 3.106989 2.538074 0.000000 6.037130 5.731752 4.167871 6.254165 4.761641 2.184225 2.767490 1.109345 5.277758 2.180068 6.398355 7.727268 2.545362 3.101098 2.546665 3.099763 1.776224 0.000000 3.700067 2.469480 2.096987 2.089522 3.350890 4.115273 2.598547 5.039279 1.100548 6.497247 2.605818 4.088756 4.548289 4.533834 2.585834 2.563092 5.017170 5.031360 0.000000 2.461152 3.812952 2.105183 2.091942 2.679369 4.583895 3.354041 5.855825 1.102554 7.129967 3.335869 4.531873 4.663332 4.867506 3.468813 3.752450 6.088750 5.927635 1.819254 0.000000 6.446472 7.462890 5.278484 7.544353 5.205968 2.829170 4.252757 2.198342 6.697077 1.106115 7.849945 8.991674 2.614892 3.160863 4.443981 4.791144 3.107463 2.547171 6.818157 7.225127 0.000000 7.541317 7.428430 6.025369 8.038951 6.256850 3.530126 4.735081 2.201435 7.311232 1.105151 8.044098 9.138103 3.819824 3.820246 4.902267 4.898906 2.526536 2.524240 7.232292 8.024680 1.787254 0.000000 6.431585 6.862112 5.266611 7.175201 5.222212 2.830787 4.250281 2.197652 6.644139 1.106044 7.241644 8.179946 3.163322 2.616148 4.789536 4.447329 2.545111 3.106666 6.808905 7.360901 1.785264 1.786934 0.000000 2.616581 3.236339 2.946403 1.021560 3.178612 5.234440 4.202381 6.544414 2.127045 7.705751 2.108148 2.634238 5.590496 5.027846 4.825081 4.168450 6.516405 6.963047 2.975123 2.362178 7.997123 8.631035 7.612159 0.000000 5.914850 2.789685 5.409466 3.171132 6.108997 7.146786 6.010488 7.985401 4.463300 9.239883 2.153295 1.103917 7.896351 6.893475 6.581380 5.328814 7.479904 8.417778 4.515501 5.092956 9.869552 9.923233 9.080094 3.404968 0.000000 4.687768 3.367883 4.795053 2.578822 5.113778 6.648384 5.697652 7.738485 4.037377 8.853894 2.207623 1.103108 7.252178 6.231453 6.434589 5.256749 7.412943 8.294168 4.522652 4.523409 9.357993 9.678613 8.584906 2.297178 1.794780 0.000000 5.470824 2.749963 4.968939 3.220290 5.487498 6.255661 5.424482 7.059756 4.495920 8.135219 2.153156 1.103198 7.073933 5.784725 6.225725 4.701034 6.512572 7.685980 4.729047 5.307578 8.816683 8.827036 7.811160 3.407466 1.776076 1.797280 0.000000 C7H15N3O2 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 0 158.0938 AuxInfo=1/0/N:10,12,8,6,7,9,11,4,5,3,2,1/CRV:7.3,9.2,11.1,12.1/rA:27O1O1NNN2CCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;;s3s6;s6;s3s4;s8;s2s4;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2528217 0.4405334 0.3630415 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= 5253 NPrTT= 26403 LenC2= 4826 LenP2D= 16193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.46D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -589.304608183411 -589.369934758850 -0.065326575439 -589.441605617839 -0.071670858988 -588.792558134239 0.649047483600 -589.602423802307 -0.809865668068 -589.630952444538 -0.028528642230 -589.649558108808 -0.018605664270 -589.652199450931 -0.002641342123 -589.652778709277 -0.000579258347 -589.652793508020 -0.000014798743 -589.652950630592 -0.000157122572 -589.652950648535 -0.000000017943 -589.652950787751 -0.000000139216 -589.652950801774 -0.000000014023 -589.652950823810 -0.000000022036 -589.652950824406 -0.000000000596 -589.652950824683 -0.000000000276 -589.652950824690 -0.000000000007 -589.652950824706 -0.000000000016 -589.652950825 19 5.869037497873e+02 -2.819382394203e+03 9.215191103048e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862845. 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= 11325 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= 5.76D-15 1.19D-09 XBig12= 2.14D+02 8.60D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 7.96D+01 2.54D+00. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 2.48D-01 6.15D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 1.02D-04 1.01D-03. 41 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 5.25D-09 9.33D-06. 4 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 5.52D-13 7.48D-08. InvSVY: IOpt=1 It= 1 EMax= 6.35D-15 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.208 -3.595 111.197 5.731 -7.674 85.848 165.925 -24.748 233.679 19.642 -45.291 153.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT925.500S 2017-06-28T05:53:02.000+02:00 -18.77258 -18.74164 -14.10748 -14.07100 -14.03953 -10.01354 -9.98448 -9.94580 -9.91045 -9.90015 -9.89842 -9.88458 -1.03664 -0.95628 -0.88655 -0.84619 -0.72877 -0.70442 -0.67548 -0.66015 -0.60329 -0.55240 -0.53451 -0.51716 -0.48159 -0.46128 -0.44562 -0.43743 -0.42581 -0.40368 -0.39787 -0.38282 -0.37498 -0.36877 -0.36080 -0.34806 -0.34497 -0.33004 -0.32130 -0.31540 -0.30252 -0.29701 -0.28664 -0.24341 -0.23012 -0.21300 -0.18405 -0.09144 -0.03518 0.05429 0.07146 0.07708 0.08718 0.09200 0.10154 0.11568 0.12503 0.12685 0.13759 0.14488 0.14966 0.15196 0.15981 0.16250 0.16858 0.17443 0.18707 0.19029 0.19907 0.20324 0.20773 0.22427 0.23359 0.23405 0.24870 0.25789 0.27037 0.27660 0.28603 0.29445 0.30524 0.31293 0.32347 0.33254 0.34163 0.35764 0.37688 0.38791 0.39114 0.41504 0.44109 0.44549 0.46458 0.47630 0.47964 0.49308 0.50899 0.54427 0.57162 0.57370 0.59117 0.64774 0.65638 0.69816 0.71386 0.72369 0.74903 0.79353 0.81455 0.82893 0.85282 0.86364 0.89578 0.91575 0.93795 0.95172 0.96322 0.98747 0.99131 1.03777 1.05342 1.06052 1.08215 1.09232 1.10245 1.11740 1.13308 1.14980 1.17708 1.18742 1.20451 1.23069 1.24107 1.33926 1.44924 1.52977 1.66752 1.69401 22.37830 22.47873 22.52516 22.58703 22.60011 22.64016 22.65888 31.31246 31.44604 31.46920 41.51242 41.54339 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 O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.303035 -0.285222 -0.051925 -0.322280 0.062221 -0.363265 -0.329467 -0.351894 -0.434319 -0.689725 0.281143 -0.762129 0.216317 0.211982 0.221630 0.264219 0.198843 0.191433 0.260772 0.277898 0.212858 0.218310 0.213914 0.332346 0.256388 0.218131 0.254856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.303035 -0.285222 -0.051925 0.010066 0.062221 0.065034 0.156382 0.038383 0.104351 -0.044643 0.281143 -0.032753 0.00000 -2.43906632e-01 -3.37632698e-01 2.91629759e-01 1.20207519e+02 -3.59511991e+00 1.11197106e+02 5.73060913e+00 -7.67361525e+00 8.58480741e+01 -11.1619 -7.4213 -0.0013 -0.0012 -0.0010 13.1352 22.2513 48.6264 53.7041 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 20.1031 48.5733 53.6746 62.7381 76.6965 100.4666 106.9452 115.4487 196.6702 211.6275 228.5625 261.6866 295.0450 338.9127 364.8042 404.5715 460.5081 514.3910 595.3765 619.5932 630.1200 687.3029 733.8763 793.4368 824.9209 855.6040 900.2386 932.2559 973.9726 1000.2060 1034.1603 1043.1783 1060.2912 1076.0475 1097.4476 1138.2802 1149.4100 1185.7665 1220.7673 1249.6745 1277.5822 1279.3662 1286.6826 1305.6697 1329.1327 1350.8869 1367.0471 1389.0144 1389.8693 1410.3181 1426.0636 1450.6973 1464.3168 1467.2739 1473.4749 1476.1283 1479.9232 1485.5549 1493.1071 1611.8614 2961.8321 2967.9933 2976.1784 3000.4227 3004.4890 3012.1488 3020.1577 3046.7577 3064.3442 3076.4474 3076.4646 3099.0653 3106.6471 3122.6177 3557.4217 3.3843 3.1176 2.5356 1.4993 2.2762 2.3850 2.2020 3.6383 3.2725 6.4680 1.2167 3.9524 4.9477 3.1655 3.7413 3.2184 3.1123 2.9403 3.4626 3.3067 1.3503 5.3842 1.0753 1.1742 3.0775 5.4684 1.8170 1.1862 1.7521 2.7640 3.6151 1.7554 3.0673 2.3742 3.1856 2.6457 1.7634 2.6706 1.3101 1.9721 1.4594 1.1459 1.0871 6.1368 1.4724 1.5240 1.3680 1.2114 1.2209 1.2507 1.1850 1.0458 1.1577 1.0757 1.0684 1.0429 1.6100 1.0945 1.0975 6.3603 1.0614 1.0592 1.0363 1.0359 1.0606 1.1000 1.0998 1.0591 1.1026 1.1013 1.1001 1.0981 1.1009 1.1051 1.0783 0.0008 0.0043 0.0043 0.0035 0.0079 0.0142 0.0148 0.0286 0.0746 0.1707 0.0374 0.1595 0.2538 0.2142 0.2934 0.3104 0.3889 0.4584 0.7232 0.7479 0.3159 1.4985 0.3412 0.4355 1.2339 2.3586 0.8676 0.6074 0.9793 1.6292 2.2779 1.1255 2.0317 1.6197 2.2605 2.0197 1.3726 2.2123 1.1503 1.8146 1.4034 1.1051 1.0604 6.1639 1.5326 1.6386 1.5063 1.3770 1.3896 1.4657 1.4198 1.2967 1.4625 1.3644 1.3667 1.3388 2.0776 1.4231 1.4416 9.7361 5.4858 5.4974 5.4084 5.4946 5.6409 5.8801 5.9105 5.7924 6.0999 6.1411 6.1349 6.2137 6.2601 6.3490 8.0404 0.6586 6.6606 6.3249 6.9628 3.1160 1.3431 2.0281 7.2161 0.1035 5.2670 0.0381 4.4591 0.3858 1.6270 6.6522 12.1327 6.4406 28.8764 20.0104 23.8134 76.9921 6.7176 8.3470 0.8153 10.8054 22.6908 20.4875 0.8827 3.3254 20.6657 30.0298 16.5441 74.6071 2.3236 5.2992 45.3575 13.3256 35.5767 2.0297 64.6177 27.4257 8.1044 0.9658 73.5761 33.3466 4.0235 7.2912 16.2175 48.6572 4.7389 46.4709 17.7909 86.6014 1.1868 1.3157 14.4883 136.7972 12.0681 21.0655 161.2890 9.4827 43.5527 30.8676 8.0150 26.6625 11.1035 0.9125 16.8408 0.5534 87.2521 61.2559 8.7208 16.6261 1.4992 32.2803 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.05 -0.02 -0.14 -0.01 0.01 0.02 -0.07 -0.06 -0.01 0.01 0.02 0.01 -0.07 -0.06 0.07 0.02 0.00 0.01 -0.10 -0.11 0.08 0.03 -0.02 0.04 -0.05 -0.01 0.16 0.17 0.12 -0.10 0.03 0.03 -0.16 0.09 0.07 0.02 0.02 0.13 0.16 0.11 -0.02 -0.07 -0.22 -0.09 0.04 -0.09 -0.26 0.14 0.03 -0.17 -0.02 -0.08 0.01 0.05 -0.07 -0.03 0.09 -0.05 0.03 0.10 0.17 0.28 0.17 0.18 0.11 0.27 0.29 0.09 0.01 0.04 0.04 -0.19 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