Gaussian 09 GINC-KIMIK2065 CBGUSER 000100738 EM64L-G09RevD.01 25-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 231.5748999999999 0 1 AuxInfo=1/0/N:14,15,13,12,16,9,8,10,11,1,6,5,7,4,2,3/CRV:1.3,2.3,3.3,5.3,8.3,9.3,11.2,13.2,15.1,16.1/rA:27ClO1O1NNN2N2CCC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s4;s6s8;s2s4s5;s1s9;s10;s13;s14;s6s15;s8;s8;s9;s9;s5;s12;s12;s13;s14;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15713.inp" -scrdir="/scratch/" chk=000100738.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 000100738 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 R27 1 2 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 12 12 13 13 14 14 15 15 16 12 11 7 7 9 11 8 11 21 10 16 10 17 18 12 19 20 13 22 23 14 24 15 25 16 27 26 1.7809 1.2353 1.2357 1.4911 1.4575 1.4038 1.4452 1.3931 1.0135 1.3478 1.3521 1.5014 1.0958 1.0963 1.5194 1.0962 1.0974 1.3812 1.0943 1.0946 1.3905 1.0846 1.3905 1.0858 1.3854 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 11 10 3 5 5 5 10 10 17 4 4 4 12 12 19 6 6 8 2 2 4 1 1 1 9 9 22 10 10 14 13 13 15 14 14 16 6 6 15 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 11 11 11 21 21 16 4 10 17 18 17 18 18 12 19 20 19 20 20 8 13 13 4 5 5 9 22 23 22 23 23 14 24 24 15 25 25 16 27 27 15 26 26 118.47 120.1657 121.364 121.9919 117.1305 120.8541 116.0153 113.6052 111.9804 107.6533 109.4075 110.8746 109.7524 107.0248 112.5905 109.9479 107.8546 111.4716 108.8292 105.8504 116.264 124.722 119.014 122.7264 121.8995 115.374 111.3329 107.5348 107.6759 111.1642 111.1173 107.8396 117.577 122.0818 120.3411 119.7322 120.1426 120.1252 117.9122 121.003 121.0848 124.0412 115.1637 120.7951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 7 7 7 11 11 11 7 7 9 9 11 11 11 21 21 21 8 8 21 21 16 16 10 10 5 5 17 17 18 18 4 4 4 19 19 19 20 20 20 6 6 8 8 10 10 24 24 13 13 25 25 14 14 27 27 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 11 11 11 11 10 10 16 16 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 12 19 20 12 19 20 2 5 2 5 10 17 18 10 17 18 2 4 2 4 8 13 15 26 6 13 6 13 6 13 1 22 23 1 22 23 1 22 23 14 24 14 24 15 25 15 25 16 27 16 27 6 26 6 26 -0.2057 -179.997 -89.7898 35.1539 150.1256 89.9988 -145.0575 -30.0857 179.7867 -0.1197 0.0016 -179.9048 -87.9803 149.8996 33.9307 90.2683 -31.8518 -147.8207 -0.0014 179.9058 -178.1858 1.7214 -179.9944 -0.0019 -0.0052 179.9845 89.9907 -90.0023 -149.7493 30.2578 -31.7227 148.2844 -179.8096 60.3198 -59.7919 56.0841 -63.7865 176.1018 -60.2891 179.8403 59.7286 0.0002 -179.8867 179.9925 0.1056 0.0084 -179.9725 179.8973 -0.0835 -0.0147 -179.9913 179.9661 -0.0105 0.0135 -179.9756 179.9901 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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= 7503 NPrTT= 38043 LenC2= 6564 LenP2D= 21493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.80D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00452 0.00517 0.00801 0.01044 0.01362 0.01630 0.01893 0.02021 0.02216 0.02232 0.02274 0.02305 0.02357 0.02440 0.03108 0.03678 0.04613 0.04831 0.05048 0.05561 0.05907 0.05984 0.06830 0.09172 0.09598 0.12113 0.12666 0.14227 0.15697 0.15881 0.15996 0.16006 0.16026 0.16119 0.18150 0.21136 0.22088 0.22295 0.22410 0.22582 0.22860 0.23978 0.24055 0.25151 0.26568 0.28578 0.29941 0.30515 0.32680 0.33995 0.34123 0.34233 0.34308 0.34419 0.34683 0.35329 0.35405 0.35497 0.35770 0.36421 0.37788 0.41046 0.42225 0.44192 0.45501 0.46546 0.47875 0.48227 0.51451 0.52585 0.56957 0.61200 0.81407 0.88615 RFO step: Lambda=-1.27135724D-07. 1 2 3 0.00237870 0.00000302 0.00000000 0.00000158 0.00000040 0.00000040 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 A44 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 3.56209 2.39202 2.41385 2.64970 2.79680 2.75717 2.75946 2.56896 1.95179 2.58096 2.57797 2.88064 2.09519 2.09478 2.90498 2.08479 2.07955 2.67506 2.07753 2.07689 2.66611 2.07000 2.67522 2.06902 2.66703 2.06728 2.06968 2.14798 2.04208 2.09312 2.11258 2.02264 2.14796 2.06825 2.00068 1.90594 1.92999 1.93014 1.92318 1.92512 1.84913 1.93330 1.87443 1.88263 1.92266 1.92030 1.92973 2.03167 2.13477 2.11674 2.07948 2.19889 2.00481 1.89323 1.84828 1.84952 1.96241 1.95256 1.95020 2.07352 2.09785 2.11181 2.07903 2.10041 2.10374 2.06644 2.11806 2.09868 2.14436 2.02339 2.11543 0.03000 -3.11230 -1.60994 0.49035 2.57069 1.53238 -2.65051 -0.57018 3.10196 -0.03543 -0.04032 3.10548 -3.12993 1.03426 -1.00841 0.00961 -2.10939 2.13112 -0.00211 3.13495 -3.14149 -0.00443 -3.14024 0.00012 -0.00064 3.14135 -0.01138 3.13143 2.11175 -1.02863 -2.13593 1.00688 3.11493 1.07688 -1.13437 1.04361 -0.99444 3.07749 -1.08826 -3.12631 0.94562 0.00043 -3.14143 3.14073 -0.00114 -0.00046 3.14110 3.14141 -0.00021 -0.00002 3.14126 -3.14159 -0.00030 0.00060 -3.14141 -3.14069 0.00048 0.00007 -0.00001 0.00008 -0.00004 0.00000 0.00001 0.00002 -0.00008 0.00000 -0.00009 0.00000 0.00003 -0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00006 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00006 0.00007 -0.00007 -0.00010 -0.00008 -0.00009 0.00010 -0.00010 0.00005 0.00015 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00012 0.00000 0.00005 -0.00001 -0.00011 -0.00001 -0.00002 -0.00012 0.00016 -0.00005 0.00009 -0.00036 0.00028 0.00004 -0.00015 -0.00005 -0.00005 0.00030 -0.00005 -0.00017 0.00002 0.00012 0.00002 -0.00001 -0.00005 -0.00008 0.00000 0.00006 -0.00001 -0.00005 0.00002 -0.00019 0.00018 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00005 0.00003 -0.00007 -0.00001 -0.00004 0.00005 -0.00004 -0.00003 0.00008 -0.00008 -0.00015 0.00068 0.00070 0.00072 0.00076 0.00078 0.00079 -0.00046 -0.00036 -0.00053 -0.00043 0.00048 0.00061 0.00043 -0.00112 -0.00099 -0.00117 -0.00047 -0.00058 0.00125 0.00114 -0.00030 0.00007 -0.00019 0.00013 0.00174 0.00137 0.00160 0.00124 0.00150 0.00114 0.00022 0.00023 0.00021 0.00016 0.00017 0.00015 0.00024 0.00025 0.00023 0.00004 -0.00016 0.00042 0.00022 -0.00004 0.00011 0.00017 0.00031 -0.00007 -0.00011 -0.00022 -0.00025 0.00019 -0.00015 0.00023 -0.00011 0.00027 -0.00001 0.00013 -0.00019 0.00004 0.00004 0.00009 -0.00009 0.00000 -0.00015 0.00002 0.00003 -0.00010 0.00010 -0.00004 0.00001 -0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00013 0.00005 0.00008 0.00002 -0.00010 0.00009 -0.00004 -0.00003 0.00008 0.00018 -0.00007 0.00024 -0.00031 -0.00012 -0.00003 0.00008 -0.00015 -0.00002 0.00008 0.00004 -0.00012 0.00009 0.00002 0.00004 -0.00007 0.00003 -0.00007 -0.00011 -0.00010 0.00006 0.00008 0.00010 -0.00005 0.00003 0.00002 -0.00003 0.00007 -0.00005 0.00001 -0.00007 0.00005 0.00000 -0.00006 0.00005 0.00007 0.00047 0.00185 0.00186 0.00187 0.00143 0.00144 0.00145 -0.00101 -0.00113 -0.00062 -0.00073 -0.00115 -0.00161 -0.00153 -0.00154 -0.00200 -0.00192 -0.00007 0.00006 0.00034 0.00047 -0.00018 -0.00033 0.00061 -0.00026 0.00114 0.00130 0.00156 0.00172 0.00138 0.00153 0.00007 0.00021 -0.00004 0.00001 0.00015 -0.00011 -0.00008 0.00006 -0.00020 -0.00004 0.00039 -0.00020 0.00023 0.00014 0.00016 -0.00029 -0.00027 0.00011 0.00026 0.00009 0.00025 -0.00050 0.00041 -0.00066 0.00026 0.00026 0.00009 0.00007 -0.00011 -0.00003 -0.00006 0.00000 -0.00018 0.00011 -0.00025 0.00007 0.00018 -0.00014 0.00010 -0.00003 -0.00001 -0.00005 0.00002 -0.00004 -0.00003 -0.00012 -0.00004 0.00006 -0.00001 -0.00014 -0.00003 -0.00003 -0.00024 0.00021 0.00003 0.00010 -0.00047 0.00036 0.00000 -0.00017 0.00002 0.00013 0.00023 0.00019 -0.00048 -0.00009 0.00009 0.00010 -0.00015 -0.00007 0.00000 0.00004 -0.00006 0.00009 -0.00003 0.00006 -0.00026 0.00020 -0.00009 -0.00011 -0.00010 0.00008 0.00010 0.00010 -0.00008 0.00002 0.00006 0.00002 0.00010 -0.00012 0.00001 -0.00011 0.00011 -0.00004 -0.00009 0.00013 -0.00001 0.00033 0.00253 0.00256 0.00258 0.00219 0.00221 0.00224 -0.00148 -0.00149 -0.00115 -0.00116 -0.00067 -0.00100 -0.00111 -0.00265 -0.00298 -0.00309 -0.00054 -0.00052 0.00159 0.00160 -0.00047 -0.00027 0.00043 -0.00013 0.00288 0.00267 0.00317 0.00296 0.00288 0.00268 0.00030 0.00044 0.00017 0.00017 0.00031 0.00004 0.00016 0.00031 0.00003 0.00000 0.00023 0.00022 0.00044 0.00011 0.00027 -0.00012 0.00005 0.00004 0.00015 -0.00012 -0.00001 -0.00032 0.00026 -0.00043 0.00015 3.56235 2.39210 2.41392 2.64958 2.79677 2.75711 2.75946 2.56878 1.95190 2.58071 2.57805 2.88082 2.09505 2.09488 2.90496 2.08478 2.07950 2.67508 2.07749 2.07685 2.66599 2.06996 2.67528 2.06902 2.66689 2.06725 2.06965 2.14774 2.04229 2.09315 2.11268 2.02217 2.14832 2.06825 2.00050 1.90597 1.93011 1.93037 1.92337 1.92464 1.84904 1.93338 1.87453 1.88248 1.92259 1.92030 1.92978 2.03161 2.13486 2.11671 2.07954 2.19863 2.00501 1.89314 1.84817 1.84942 1.96248 1.95266 1.95030 2.07345 2.09787 2.11187 2.07905 2.10051 2.10362 2.06644 2.11795 2.09879 2.14432 2.02330 2.11556 0.02999 -3.11197 -1.60741 0.49291 2.57327 1.53457 -2.64829 -0.56794 3.10048 -0.03692 -0.04147 3.10432 -3.13060 1.03326 -1.00952 0.00695 -2.11238 2.12803 -0.00264 3.13443 -3.13990 -0.00283 -3.14072 -0.00015 -0.00021 3.14122 -0.00850 3.13410 2.11491 -1.02567 -2.13305 1.00956 3.11523 1.07733 -1.13420 1.04378 -0.99413 3.07753 -1.08810 -3.12600 0.94565 0.00043 -3.14121 3.14095 -0.00069 -0.00035 3.14137 3.14129 -0.00017 0.00002 3.14142 3.14147 -0.00031 0.00028 -3.14115 -3.14112 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000022 0.009276 0.002379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.111372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 12 12 13 13 14 14 15 15 16 12 11 7 7 9 11 8 11 21 10 16 10 17 18 12 19 20 13 22 23 14 24 15 25 16 27 26 1.885 1.2658 1.2774 1.4022 1.48 1.459 1.4602 1.3594 1.0328 1.3658 1.3642 1.5244 1.1087 1.1085 1.5373 1.1032 1.1005 1.4156 1.0994 1.099 1.4108 1.0954 1.4157 1.0949 1.4113 1.094 1.0952 -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 = -0.0001|-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 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 7 7 9 8 8 11 10 3 5 5 5 10 10 17 4 4 4 12 12 19 6 6 8 2 2 4 1 1 1 9 9 22 10 10 14 13 13 15 14 14 16 6 6 15 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 11 11 11 21 21 16 4 10 17 18 17 18 18 12 19 20 19 20 20 8 13 13 4 5 5 9 22 23 22 23 23 14 24 24 15 25 25 16 27 27 15 26 26 123.0705 117.0025 119.927 121.042 115.8886 123.0693 118.502 114.6303 109.2025 110.5801 110.5888 110.1899 110.3014 105.9472 110.7699 107.3972 107.867 110.1602 110.0252 110.5654 116.4063 122.3135 121.2802 119.1452 125.9873 114.8671 108.4743 105.8986 105.9699 112.4376 111.8734 111.7381 118.804 120.1979 120.998 119.1196 120.3449 120.5355 118.3983 121.356 120.2457 122.8626 115.9319 121.2055 -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 = -0.0001|-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 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 9 11 7 7 7 11 11 11 7 7 9 9 11 11 11 21 21 21 8 8 21 21 16 16 10 10 5 5 17 17 18 18 4 4 4 19 19 19 20 20 20 6 6 8 8 10 10 24 24 13 13 25 25 14 14 27 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 11 11 11 11 10 10 16 16 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 12 19 20 12 19 20 2 5 2 5 10 17 18 10 17 18 2 4 2 4 8 13 15 26 6 13 6 13 6 13 1 22 23 1 22 23 1 22 23 14 24 14 24 15 25 15 25 16 27 16 27 6 26 6 1.7189 -178.3218 -92.243 28.0952 147.2895 87.7988 -151.863 -32.6687 177.7292 -2.0299 -2.3101 177.9307 -179.3316 59.2586 -57.7777 0.5504 -120.8593 122.1044 -0.1206 179.6194 -179.994 -0.254 -179.9226 0.0066 -0.0367 179.9861 -0.652 179.4179 120.9941 -58.9359 -122.3798 57.6901 178.4726 61.7008 -64.9946 59.7945 -56.9773 176.3273 -62.3525 -179.1243 54.1803 0.0246 -179.9909 179.9505 -0.0651 -0.0263 179.972 179.9893 -0.0123 -0.0014 179.9811 180.0002 -0.0173 0.0342 -179.9898 -179.9485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.5748999999999 AuxInfo=1/0/N:14,15,13,12,16,9,8,10,11,1,6,5,7,4,2,3/CRV:1.3,2.3,3.3,5.3,8.3,9.3,11.2,13.2,15.1,16.1/rA:27ClO1O1NNN2N2CCC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s4;s6s8;s2s4s5;s1s9;s10;s13;s14;s6s15;s8;s8;s9;s9;s5;s12;s12;s13;s14;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.823952 0.000000 4.618710 4.601521 0.000000 4.057743 2.317679 2.285997 0.000000 6.181437 2.298996 3.979197 2.363810 0.000000 7.272217 3.244023 6.677690 4.765217 3.196739 0.000000 4.911504 3.657700 1.235665 1.491085 2.750251 5.550894 0.000000 7.296680 2.817088 5.420304 3.720210 1.445183 2.421086 4.187846 0.000000 2.729311 2.837698 2.684831 1.457536 3.725689 5.662113 2.533727 4.972497 0.000000 7.611768 3.436297 6.141998 4.473159 2.442720 1.347831 4.949522 1.501367 5.637716 0.000000 4.899736 1.235273 3.570266 1.403825 1.393110 3.526402 2.509533 2.482457 2.495004 3.279403 0.000000 1.780939 3.505048 3.339076 2.476783 4.511667 5.797893 3.353515 5.677307 1.519409 5.978275 3.329856 0.000000 8.518902 4.688238 6.596920 5.304440 3.257426 2.417627 5.447765 2.484594 6.563668 1.381157 4.309207 6.814855 0.000000 9.079616 5.585948 7.554207 6.290868 4.472081 2.795356 6.476348 3.749474 7.433864 2.370459 5.341912 7.436878 1.390460 0.000000 8.804150 5.482977 8.021778 6.523363 4.946565 2.417595 6.972442 4.220729 7.471312 2.719535 5.516045 7.300999 2.405154 1.390532 0.000000 7.913115 4.415187 7.586664 5.807818 4.378136 1.352066 6.521627 3.653521 6.625464 2.289835 4.694757 6.500793 2.728732 2.378385 1.385449 0.000000 8.191739 3.790135 5.792624 4.388963 2.061487 3.292192 4.570810 1.095770 5.729132 2.151099 3.308925 6.547192 2.633085 3.995722 4.733085 4.401209 0.000000 7.308903 2.530176 5.927058 3.987631 2.084089 2.548812 4.731199 1.096327 5.046967 2.137424 2.632077 5.837032 3.332325 4.467520 4.696144 3.872380 1.762414 0.000000 2.915749 3.793331 2.368112 2.101509 4.420122 6.673075 2.652303 5.742367 1.096225 6.534664 3.329947 2.174782 7.395850 8.328517 8.461256 7.666039 6.375381 5.837799 0.000000 2.912167 2.488123 3.673787 2.075954 3.948179 5.604506 3.384931 4.997486 1.097421 5.730873 2.595198 2.142254 6.821347 7.707327 7.632836 6.632279 5.802849 4.831000 1.750199 0.000000 6.503632 3.203680 3.545193 2.546027 1.013537 3.937622 2.332983 2.109908 4.002213 2.976786 2.101495 4.786686 3.400489 4.637520 5.330816 4.992143 2.306513 2.936360 4.524694 4.438723 0.000000 2.354500 4.212083 2.933108 2.759540 4.729585 6.146515 3.154285 5.975205 2.169515 6.188686 3.772815 1.094329 6.828687 7.396537 7.368712 6.752342 6.769254 6.318046 2.554451 3.063874 4.795540 0.000000 2.356638 3.088851 4.082283 2.754977 4.310782 4.998427 3.814508 5.279419 2.169142 5.365341 3.155317 1.094611 6.243409 6.739847 6.451947 5.594362 6.246493 5.404766 3.085654 2.489153 4.738799 1.769087 0.000000 8.969741 5.191350 6.473631 5.466947 3.351517 3.396013 5.343821 2.714148 6.833667 2.162192 4.602376 7.216183 1.084561 2.152490 3.391262 3.813182 2.457557 3.684822 7.549514 7.173710 3.207092 7.143768 6.784401 0.000000 9.905980 6.591565 8.131592 7.095020 5.292691 3.881170 7.104839 4.632234 8.275657 3.363138 6.245260 8.242759 2.151431 1.085814 2.151311 3.370120 4.708846 5.422498 9.122600 8.630643 5.296390 8.092851 7.587889 2.483570 0.000000 7.893633 4.717457 8.177531 6.300147 5.139818 2.062219 7.170439 4.482779 6.919731 3.254595 5.215050 6.659015 3.812944 3.374398 2.153084 1.084967 5.311784 4.513038 7.998778 6.824864 5.839815 6.999098 5.661238 4.897139 4.286150 0.000000 9.443710 6.427625 8.893475 7.455960 5.996571 3.390848 7.896946 5.304173 8.329502 3.803198 6.504646 8.016358 3.395032 2.159016 1.083975 2.155281 5.801566 5.752061 9.332647 8.504042 6.354778 8.042459 7.119523 4.298207 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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 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 -100.69655 -18.83422 -18.75227 -14.15299 -14.08392 -14.03402 -14.00245 -10.04558 -9.95597 -9.95458 -9.94796 -9.94068 -9.93979 -9.93071 -9.92293 -9.92184 -9.17690 -7.00256 -6.98878 -6.98837 -1.10803 -0.99733 -0.89409 -0.89030 -0.85829 -0.80258 -0.75144 -0.73044 -0.70303 -0.66503 -0.63546 -0.59267 -0.58902 -0.56330 -0.54289 -0.51216 -0.48827 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AuxInfo=1/0/N:14,15,13,12,16,9,8,10,11,1,6,5,7,4,2,3/CRV:1.3,2.3,3.3,5.3,8.3,9.3,11.2,13.2,15.1,16.1/rA:27ClO1O1NNN2N2CCC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s4;s6s8;s2s4s5;s1s9;s10;s13;s14;s6s15;s8;s8;s9;s9;s5;s12;s12;s13;s14;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809049 0.000000 4.774948 4.604332 0.000000 4.138843 2.351580 2.256227 0.000000 6.257268 2.339355 3.944054 2.375913 0.000000 8.677562 4.898333 5.332465 4.657342 2.616744 0.000000 5.008952 3.591482 1.277352 1.402159 2.667722 4.223443 0.000000 7.367316 2.865223 5.398851 3.749780 1.460243 2.457827 4.121659 0.000000 2.784368 2.819851 2.743482 1.480004 3.741145 6.129502 2.534012 4.995936 0.000000 8.638893 4.348967 5.979752 4.786171 2.433161 1.365788 4.749994 1.524369 6.174291 0.000000 4.993617 1.265801 3.577698 1.459029 1.359433 3.966494 2.439778 2.455131 2.544363 3.724485 0.000000 1.884974 3.409693 3.427468 2.483375 4.499292 6.847289 3.371103 5.657498 1.537251 6.849829 3.332344 0.000000 9.883898 5.399409 7.394334 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3.715655 2.097804 3.942407 6.466889 3.349514 5.000961 1.100450 6.316150 2.635509 2.175477 7.544100 8.740720 8.851958 7.782703 5.005027 5.211372 1.811359 0.000000 6.636562 3.268485 3.516631 2.577610 1.032845 2.081518 2.287454 2.125114 4.053292 2.465998 2.108817 4.838102 3.881567 4.724415 4.518661 3.352504 2.867846 2.873994 4.546364 4.457572 0.000000 2.428401 4.151107 3.054520 2.788021 4.758671 6.839787 3.234117 5.995390 2.204965 7.017947 3.804948 1.099382 8.321321 9.332215 9.192053 7.998553 6.538737 5.962956 2.533780 3.106231 4.895735 0.000000 2.429193 2.967654 4.199081 2.805442 4.330784 6.731699 3.859121 5.276838 2.197704 6.548373 3.169308 1.099041 7.716176 8.899097 9.037533 8.014229 5.666347 5.036488 3.104118 2.504750 4.840058 1.819761 0.000000 10.035969 5.385003 8.024962 6.526960 4.186227 3.418499 6.761365 2.780929 7.764517 2.182581 5.220267 8.345996 1.095396 2.186825 3.439473 3.868360 2.821494 2.807465 8.551756 7.688632 4.533700 8.657469 7.831830 0.000000 12.018813 7.578456 9.227194 8.215158 5.863503 3.921501 8.061966 4.737950 9.604065 3.431778 7.125393 10.222317 2.179457 1.094881 2.185838 3.429073 4.971572 4.965614 10.249045 9.698855 5.794469 10.343165 9.827913 2.528129 0.000000 10.124599 6.845628 6.098698 6.130432 4.507953 2.089816 5.287455 4.547619 7.593992 3.316564 5.781550 8.300979 3.867877 3.434369 2.189312 1.095226 5.230547 5.241653 7.861903 8.092999 3.692539 8.084599 8.340576 4.962250 4.356054 0.000000 12.062106 8.165041 8.444074 8.062842 5.990189 3.417042 7.482398 5.397942 9.539488 3.875126 7.349524 10.208889 3.439682 2.193758 1.093957 2.178070 5.891606 5.894974 9.967654 9.871318 5.486200 10.108268 10.045227 4.363073 2.541206 2.529828 0.000000 1.3233414 0.1611659 0.1469206 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= 179 179 179 179 179 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 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= 7503 NPrTT= 38043 LenC2= 6383 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.03D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1177.68318203637 -1176.98648448510 0.696697551271 -1177.42008917103 -0.433604685923 -1175.62196700962 1.798122161404 -1177.91562550610 -2.293658496480 -1177.92727413836 -0.011648632261 -1178.00376753101 -0.076493392648 -1178.00755831745 -0.003790786444 -1178.00920817519 -0.001649857735 -1178.00930993579 -0.000101760600 -1178.00932411808 -0.000014182290 -1178.00932976616 -0.000005648082 -1178.00930295611 0.000026810052 -1178.00930196775 0.000000988358 -1178.00930328812 -0.000001320366 -1178.00930315983 0.000000128284 -1178.00930339421 -0.000000234380 -1178.00930340202 -0.000000007809 -1178.00930340259 -0.000000000566 -1178.00930340267 -0.000000000084 -1178.00930340264 0.000000000031 -1178.00930340 21 1.174427084171e+03 -5.065557562551e+03 1.565455802445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61946957e+00 1.00931776e+00 7.96911970e-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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.028757058 -0.020822930 -0.006214057 -0.006033910 -0.030301126 -0.023555485 -0.026839270 0.001802987 0.013488918 -0.027291027 0.017134861 0.026195100 -0.021363951 0.000861874 0.005604633 0.000843410 -0.009043344 -0.004732102 0.036448549 -0.011315247 -0.024795194 0.001175700 0.001466846 -0.014795901 -0.003701127 -0.004558669 -0.018856559 -0.015302301 0.011042485 -0.020606905 0.034129861 0.031891459 0.010521233 0.027446657 0.013937236 0.015804151 0.010121460 0.007647539 0.013655156 0.012614494 0.009290485 0.016721267 0.010064997 -0.005138417 0.009857781 -0.007412236 -0.018004418 -0.010510805 0.003215091 0.005560738 0.000583183 -0.001114885 -0.004731469 -0.002747977 -0.003082879 0.004959106 0.005948935 0.002800895 -0.002185810 -0.004030108 -0.007735204 0.003151338 0.005645771 -0.001501327 0.002504847 0.004419921 0.003698152 -0.001647792 -0.003019368 -0.001363337 0.006916242 -0.000629080 0.004300761 0.002542285 0.004855609 0.000539676 -0.008068668 -0.001570829 0.004098809 -0.004892439 0.002762713 0.036448549 0.013660257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1178.03894298191 -1178.03899171073 -0.000048728827 -1178.03898953734 0.000002173390 -1178.03899216754 -0.000002630200 -1178.03895004917 0.000042118373 -1178.03894909753 0.000000951646 -1178.03895029167 -0.000001194143 -1178.03895019699 0.000000094676 -1178.03895034877 -0.000000151773 -1178.03895035233 -0.000000003562 -1178.03895035269 -0.000000000358 -1178.03895035266 0.000000000024 -1178.03895035269 -0.000000000029 -1178.03895035 13 1.173541123951e+03 -4.998137769788e+03 1.532228766226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -100.689209 -18.805553 -18.756407 -14.134216 -14.089342 -14.036408 -14.025503 -10.047932 -9.975458 -9.961997 -9.960895 -9.960407 -9.956428 -9.948719 -9.941132 -9.939085 -9.167834 -6.993725 -6.979993 -6.979629 -1.068447 -0.983490 -0.898806 -0.890282 -0.859706 -0.777156 -0.755398 -0.737249 -0.706293 -0.670758 -0.630162 -0.602109 -0.590113 -0.567664 -0.542785 -0.502827 -0.485059 -0.469192 -0.459839 -0.450334 -0.440181 -0.431291 -0.429067 -0.419859 -0.399203 -0.381534 -0.379570 -0.377583 -0.371036 -0.363884 -0.357427 -0.350298 -0.344058 -0.340893 -0.283705 -0.266350 -0.259972 -0.252909 -0.250977 -0.245613 -0.233080 -0.231561 -0.208015 -0.124815 -0.084308 -0.073472 -0.031239 -0.009565 0.054979 0.067484 0.077083 0.081748 0.086502 0.089603 0.102785 0.108551 0.113346 0.118036 0.133048 0.141821 0.145892 0.158871 0.168427 0.182108 0.185371 0.189767 0.194425 0.212776 0.219329 0.221077 0.235214 0.243505 0.246058 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0.11250 -0.22700 0.55496 -1.57386 0.40256 -3.37615 0.10380 -0.10646 0.36011 0.50791 0.08110 -0.50245 -0.05077 -0.04780 -0.21254 -0.00618 -0.47173 -0.50595 0.80519 -0.27881 0.43244 -0.17609 -0.07374 0.14456 0.13641 0.13831 -0.48761 0.08470 -0.77097 0.75945 -0.24491 0.64390 0.04592 -0.17737 -0.28185 -1.09899 -0.39927 -1.09976 -0.43298 1.06207 0.49948 -0.52937 2.80707 -0.57432 -1.92306 -0.15729 1.37329 0.87163 2.61054 0.42862 -0.30052 -0.10275 0.02518 0.00025 0.00015 0.00060 0.00035 -0.04880 0.02272 -0.10923 -0.01028 -0.01426 -0.00627 -0.05308 0.04715 0.04965 0.00353 0.00722 0.02742 0.01988 0.00006 0.00017 0.00002 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74383 1.22404 0.97399 1.01231 1.08327 0.92701 1.78312 1.80248 1.80174 0.22922 0.22775 0.22780 0.66967 0.91528 0.90621 0.58909 0.97815 0.95359 1.13252 0.85919 0.97317 0.85935 1.28648 1.05924 1.03345 0.43510 0.38747 0.25158 1.13273 0.85887 0.99118 0.93046 1.14109 0.99696 1.15658 0.31091 0.36202 0.36049 1.15945 0.83069 0.84773 0.72797 0.96693 1.09794 0.94187 0.15131 0.38336 0.07394 1.15908 0.83119 0.82306 0.70231 0.94288 1.15929 1.03386 0.08719 0.43836 0.21868 1.15971 0.83039 0.88142 0.75653 1.13410 0.85508 0.95023 0.28349 0.27273 -0.00794 1.16047 0.82962 0.95901 0.85497 1.09383 0.77923 0.81804 0.15897 0.21428 0.08065 1.17424 0.81424 0.73112 0.66277 0.80104 0.96057 0.90388 0.04682 0.20555 0.11678 1.17429 0.81426 0.73680 0.61670 0.76531 0.91981 0.96373 0.07610 0.11325 0.15530 1.17442 0.81403 0.76687 0.37205 0.92974 0.76766 0.85751 -0.02494 0.19125 -0.05199 1.17446 0.81445 0.79575 0.11381 0.85829 0.79553 0.85138 0.07319 0.15274 0.04629 1.17446 0.81414 0.73666 0.76218 0.70948 0.92129 0.95550 0.09331 0.15485 0.24693 1.17436 0.81412 0.75277 0.52775 0.91117 0.78289 0.92984 -0.02602 0.23351 0.19839 1.17445 0.81415 0.76183 0.50883 0.94579 0.74400 0.90348 0.12412 0.20642 -0.00542 1.17440 0.81418 0.75759 0.51272 0.93238 0.77123 0.90880 0.06988 0.21728 0.01277 1.17443 0.81417 0.77055 0.49429 0.88774 0.76387 0.92836 0.13880 0.21091 0.17787 0.50734 0.23565 0.50743 0.23621 0.50376 0.22883 0.50439 0.22140 0.46234 0.13163 0.50922 0.21232 0.50856 0.20010 0.51313 0.24367 0.51411 0.24030 0.51559 0.23071 0.51258 0.24893 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 N N N N C C C C C C C C C H H H H H H H H H H H -0.048552 -0.277561 -0.241285 -0.181201 -0.395910 -0.115729 0.050940 -0.417001 -0.335573 0.203422 0.324099 -0.568799 -0.298774 -0.177656 -0.171226 -0.360996 0.257008 0.256362 0.267406 0.274217 0.406037 0.278462 0.291342 0.243197 0.245588 0.253698 0.238488 0.00000 2.90939227e+00 1.86530482e-01 -8.54685989e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3949 0.4741 -0.2172 7.4133 -94.8019 -100.3807 -107.3863 -1.2209 -0.8463 1.8734 6.0544 0.4756 -6.5300 -1.2209 -0.8463 1.8734 376.6118 24.4889 -2.0311 34.5795 37.7189 28.7313 101.6707 7.8794 -4.8764 -17.2768 -7696.9541 -322.8191 -1043.0366 -507.9027 -545.1031 -373.7510 34.6912 -434.5444 50.8343 -1383.1830 -1456.4928 -231.6415 -35.1429 -179.5284 -153.6589 0 -1178.0389504 5.357E-9 3.721E-5 4.5012803,0.35362,-4.8549003,-0.9077148,-0.6292183,1.3928043 C01 [X(C9H11Cl1N4O2)] 2.9093923 0.1865305 -0.0854686 @ -0.000068827 0.000007210 -0.000012075 0.000032631 -0.000028293 -0.000007750 -0.000069594 -0.000017090 0.000040616 0.000040729 0.000014696 0.000021296 -0.000137241 0.000056387 -0.000054155 -0.000014078 0.000042320 -0.000075607 0.000031817 -0.000004206 -0.000075813 -0.000031823 0.000069564 0.000052149 -0.000031036 -0.000010045 0.000014644 0.000081703 -0.000044332 0.000082820 0.000034082 0.000009768 0.000059134 0.000106582 -0.000008620 0.000044925 -0.000023328 -0.000004314 -0.000019168 -0.000014572 0.000003294 -0.000016566 -0.000027265 -0.000017060 0.000016291 0.000044486 -0.000009904 -0.000020294 0.000003965 -0.000043295 -0.000016963 0.000019045 -0.000017083 -0.000022621 0.000003553 0.000014188 -0.000002514 0.000011546 -0.000013686 0.000006751 0.000041348 -0.000022441 -0.000012318 -0.000015102 0.000010348 -0.000001206 -0.000018015 0.000004004 0.000007742 0.000002240 -0.000002877 0.000012818 0.000001578 -0.000006157 0.000003478 -0.000007133 -0.000000120 -0.000011171 0.000002712 0.000017744 -0.000014443 231.5748999999999 AuxInfo=1/0/N:14,15,13,12,16,9,8,10,11,1,6,5,7,4,2,3/CRV:1.3,2.3,3.3,5.3,8.3,9.3,11.2,13.2,15.1,16.1/rA:27ClO1O1NNN2N2CCC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s4;s6s8;s2s4s5;s1s9;s10;s13;s14;s6s15;s8;s8;s9;s9;s5;s12;s12;s13;s14;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000100738 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H11ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.5748999999999 0 1 AuxInfo=1/0/N:14,15,13,12,16,9,8,10,11,1,6,5,7,4,2,3/CRV:1.3,2.3,3.3,5.3,8.3,9.3,11.2,13.2,15.1,16.1/rA:27ClO1O1NNN2N2CCC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s4;s6s8;s2s4s5;s1s9;s10;s13;s14;s6s15;s8;s8;s9;s9;s5;s12;s12;s13;s14;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14389.inp" -scrdir="/scratch/" chk=000100738-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100738 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000185 0.000050 0.096435 0.032060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.709722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.3288793360 190 440 190 63 63 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 0 231.5748999999999 AuxInfo=1/0/N:14,15,13,12,16,9,8,10,11,1,6,5,7,4,2,3/CRV:1.3,2.3,3.3,5.3,8.3,9.3,11.2,13.2,15.1,16.1/rA:27ClO1O1NNN2N2CCC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s4;s6s8;s2s4s5;s1s9;s10;s13;s14;s6s15;s8;s8;s9;s9;s5;s12;s12;s13;s14;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809049 0.000000 4.774948 4.604333 0.000000 4.138843 2.351581 2.256227 0.000000 6.257269 2.339355 3.944055 2.375913 0.000000 8.677562 4.898333 5.332465 4.657342 2.616743 0.000000 5.008952 3.591482 1.277352 1.402160 2.667722 4.223443 0.000000 7.367315 2.865223 5.398851 3.749780 1.460242 2.457827 4.121659 0.000000 2.784367 2.819851 2.743482 1.480005 3.741146 6.129502 2.534012 4.995936 0.000000 8.638893 4.348967 5.979752 4.786171 2.433161 1.365788 4.749995 1.524369 6.174291 0.000000 4.993618 1.265802 3.577698 1.459029 1.359433 3.966493 2.439778 2.455131 2.544363 3.724485 0.000000 1.884975 3.409693 3.427467 2.483375 4.499292 6.847288 3.371103 5.657497 1.537251 6.849829 3.332344 0.000000 9.883898 5.399410 7.394334 6.143892 3.769282 2.436439 6.164823 2.562891 7.489018 1.415582 4.978888 8.118563 0.000000 11.048426 6.709432 8.137372 7.184422 4.858565 2.826623 6.981267 3.844568 8.596050 2.432877 6.156632 9.237428 1.410845 0.000000 11.079164 7.086414 7.653185 7.091932 4.947817 2.437704 6.616240 4.305314 8.560290 2.781809 6.305798 9.233541 2.436903 1.415667 0.000000 9.940174 6.261273 6.288453 5.917179 3.976799 1.364205 5.305040 3.719744 7.396604 2.346197 5.319816 8.098577 2.773473 2.428258 1.411332 0.000000 7.606998 2.874347 5.929678 4.129367 2.121274 3.195730 4.674296 1.108727 5.223134 2.172465 2.775900 6.042321 2.868383 4.193114 4.814463 4.370606 0.000000 7.297132 2.857151 5.901261 4.120048 2.121214 3.204942 4.652873 1.108507 5.225986 2.173718 2.766317 5.612394 2.861918 4.190074 4.817589 4.378845 1.770147 0.000000 2.954656 3.821489 2.371090 2.093775 4.432201 6.609582 2.633814 5.776531 1.103223 6.828736 3.390461 2.179274 8.188390 9.210181 9.040907 7.798391 5.990216 6.134924 0.000000 2.976060 2.474141 3.715655 2.097804 3.942407 6.466889 3.349515 5.000960 1.100450 6.316150 2.635509 2.175477 7.544100 8.740720 8.851958 7.782703 5.005027 5.211371 1.811359 0.000000 6.636562 3.268485 3.516632 2.577610 1.032845 2.081518 2.287454 2.125114 4.053292 2.465999 2.108816 4.838102 3.881567 4.724415 4.518661 3.352504 2.867846 2.873994 4.546364 4.457572 0.000000 2.428400 4.151107 3.054519 2.788021 4.758672 6.839787 3.234116 5.995390 2.204965 7.017947 3.804948 1.099381 8.321321 9.332215 9.192053 7.998553 6.538737 5.962956 2.533779 3.106230 4.895735 0.000000 2.429193 2.967654 4.199081 2.805443 4.330784 6.731699 3.859121 5.276838 2.197705 6.548373 3.169309 1.099041 7.716176 8.899097 9.037533 8.014230 5.666347 5.036488 3.104119 2.504750 4.840059 1.819761 0.000000 10.035969 5.385003 8.024962 6.526959 4.186226 3.418499 6.761365 2.780929 7.764516 2.182580 5.220266 8.345996 1.095396 2.186825 3.439474 3.868360 2.821494 2.807465 8.551756 7.688631 4.533700 8.657468 7.831829 0.000000 12.018813 7.578457 9.227195 8.215158 5.863503 3.921502 8.061967 4.737951 9.604066 3.431779 7.125393 10.222317 2.179457 1.094881 2.185838 3.429073 4.971573 4.965615 10.249045 9.698856 5.794470 10.343165 9.827914 2.528130 0.000000 10.124598 6.845629 6.098698 6.130432 4.507952 2.089816 5.287455 4.547620 7.593992 3.316565 5.781550 8.300979 3.867877 3.434370 2.189312 1.095226 5.230547 5.241654 7.861903 8.092999 3.692539 8.084598 8.340576 4.962250 4.356054 0.000000 12.062106 8.165041 8.444074 8.062842 5.990189 3.417043 7.482398 5.397943 9.539489 3.875126 7.349524 10.208889 3.439682 2.193759 1.093957 2.178070 5.891606 5.894974 9.967654 9.871318 5.486201 10.108268 10.045227 4.363074 2.541206 2.529828 0.000000 C9H11ClN4O2 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 0 231.5748999999999 AuxInfo=1/0/N:14,15,13,12,16,9,8,10,11,1,6,5,7,4,2,3/CRV:1.3,2.3,3.3,5.3,8.3,9.3,11.2,13.2,15.1,16.1/rA:27ClO1O1NNN2N2CCC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s4;s6s8;s2s4s5;s1s9;s10;s13;s14;s6s15;s8;s8;s9;s9;s5;s12;s12;s13;s14;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3233412 0.1611659 0.1469206 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= 7503 NPrTT= 38043 LenC2= 6383 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.03D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1177.72741800935 -1177.07333756500 0.654080444348 -1177.38007156655 -0.306734001551 -1177.25876203921 0.121309527339 -1178.02839079509 -0.769628755877 -1178.02623180107 0.002158994024 -1178.03785850186 -0.011626700789 -1178.03885931557 -0.001000813719 -1178.03892499126 -0.000065675687 -1178.03893202115 -0.000007029890 -1178.03894972126 -0.000017700112 -1178.03894882153 0.000000899736 -1178.03895000602 -0.000001184490 -1178.03894990639 0.000000099627 -1178.03895004180 -0.000000135408 -1178.03895005278 -0.000000010979 -1178.03895005336 -0.000000000583 -1178.03895005339 -0.000000000034 -1178.03895005337 0.000000000021 -1178.03895005 19 1.173541178237e+03 -4.998137735736e+03 1.532228728110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121622. 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= 18145 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= 9.52D-15 1.19D-09 XBig12= 4.05D+02 1.01D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 3.41D+02 4.34D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 1.66D+00 1.48D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 1.28D-03 4.53D-03. 67 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 3.20D-07 5.82D-05. 12 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 2.19D-11 6.12D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 3.99D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.123 5.576 149.961 7.913 3.693 70.477 320.039 13.179 364.706 19.873 14.895 108.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1288.700S 2017-07-25T08:17:46.000+02:00 -100.68921 -18.80555 -18.75641 -14.13422 -14.08934 -14.03641 -14.02550 -10.04794 -9.97545 -9.96200 -9.96089 -9.96041 -9.95642 -9.94872 -9.94113 -9.93908 -9.16783 -6.99372 -6.97999 -6.97963 -1.06845 -0.98349 -0.89880 -0.89028 -0.85971 -0.77716 -0.75540 -0.73725 -0.70629 -0.67076 -0.63016 -0.60211 -0.59011 -0.56766 -0.54279 -0.50283 -0.48506 -0.46919 -0.45984 -0.45034 -0.44018 -0.43129 -0.42907 -0.41986 -0.39920 -0.38153 -0.37957 -0.37759 -0.37104 -0.36388 -0.35743 -0.35030 -0.34406 -0.34089 -0.28370 -0.26635 -0.25997 -0.25291 -0.25098 -0.24562 -0.23308 -0.23156 -0.20802 -0.12482 -0.08431 -0.07347 -0.03123 -0.00957 0.05498 0.06749 0.07708 0.08174 0.08650 0.08959 0.10278 0.10854 0.11335 0.11803 0.13305 0.14182 0.14590 0.15887 0.16843 0.18210 0.18536 0.18975 0.19441 0.21278 0.21932 0.22108 0.23518 0.24349 0.24608 0.25104 0.26190 0.27510 0.28238 0.28913 0.30126 0.30594 0.31053 0.32068 0.33227 0.34032 0.34651 0.35832 0.36648 0.36847 0.37620 0.38303 0.38740 0.39135 0.39411 0.42453 0.43634 0.44521 0.46038 0.46837 0.47528 0.50337 0.53958 0.55247 0.56477 0.57131 0.57903 0.58350 0.61389 0.61911 0.63103 0.63798 0.65942 0.68387 0.69966 0.71771 0.72773 0.73261 0.73487 0.74395 0.77797 0.78601 0.83891 0.84629 0.86597 0.87669 0.88280 0.88698 0.91056 0.93499 0.94452 0.95635 0.95862 0.97854 1.06229 1.06761 1.07201 1.08301 1.10814 1.14007 1.14353 1.16757 1.23486 1.25654 1.27726 1.35631 1.37604 1.44059 1.45948 1.48861 1.66071 1.68532 5.90503 5.90620 5.92082 8.66051 22.31058 22.36061 22.45526 22.47417 22.51620 22.58754 22.59380 22.61387 22.70626 31.29661 31.44584 31.48673 31.51414 41.48339 41.53374 217.53483 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 N N N N C C C C C C C C C H H H H H H H H H H H -0.048527 -0.277482 -0.241289 -0.181139 -0.395960 -0.115736 0.050914 -0.416811 -0.335475 0.203476 0.323868 -0.568880 -0.298647 -0.177718 -0.171199 -0.361126 0.256973 0.256325 0.267394 0.274199 0.406064 0.278466 0.291354 0.243167 0.245612 0.253700 0.238477 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 Cl O O N N N N C C C C C C C C C -0.048527 -0.277482 -0.241289 -0.181139 0.010104 -0.115736 0.050914 0.096487 0.206118 0.203476 0.323868 0.000940 -0.055480 0.067895 0.067278 -0.107426 0.00000 2.87136934e+00 -4.62275720e-01 2.19010353e-01 2.06122538e+02 5.57632948e+00 1.49961332e+02 7.91294989e+00 3.69277317e+00 7.04769087e+01 -7.1548 -3.6855 -0.0012 -0.0010 0.0022 0.9286 17.5046 28.2054 43.4672 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 17.3044 27.4831 43.4656 57.4819 71.0237 74.2790 113.1679 165.6738 180.2593 196.4051 214.8094 240.8208 257.0033 333.9447 363.1484 406.6167 433.5916 455.0701 458.6949 543.0340 589.4581 622.5874 690.5311 710.6844 733.1020 734.7058 761.5148 784.4078 815.1274 835.0421 864.7956 899.8415 935.3371 959.2691 972.0371 998.2516 1004.8763 1032.4560 1039.9000 1054.1276 1061.9789 1096.5175 1166.6798 1169.7946 1208.1577 1211.7419 1231.4874 1240.8230 1266.4631 1290.5688 1307.0608 1326.2613 1352.9423 1359.4369 1367.6283 1419.2231 1436.2030 1454.0763 1454.9012 1471.0966 1479.8767 1567.1025 1591.2558 1656.6459 2970.9293 3008.2145 3045.1574 3069.3048 3120.7070 3136.9315 3142.8522 3157.0748 3159.3741 3177.1762 3382.7712 7.1136 6.6471 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