Gaussian 09 GINC-KIMIK2019 CBGUSER 000146916 EM64L-G09RevD.01 20-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 158.0938 0 1 AuxInfo=1/0/N:7,11,6,8,10,12,9,3,4,5,1,2/CRV:6.3,7.3,10.2,12.1/rA:25OO1NNN2CCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s3s4s5;s5s8;s7;s1s2s11;s6;s6;s7;s7;s8;s8;s10;s10;s3;s4;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6503.inp" -scrdir="/scratch/" chk=000146916.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 000146916 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 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 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 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 25 12 6 9 21 8 9 22 9 10 7 13 14 11 15 16 10 17 18 19 20 12 23 24 1.3589 0.981 1.2229 1.4434 1.3462 1.0156 1.4312 1.3628 1.0125 1.3117 1.4945 1.5286 1.0961 1.0961 1.5312 1.0978 1.0973 1.534 1.0938 1.0939 1.0951 1.0952 1.5127 1.0957 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 9 8 8 9 9 3 3 3 7 7 13 6 6 6 11 11 15 4 4 4 10 10 17 3 3 4 5 5 5 8 8 19 7 7 7 12 12 23 1 1 2 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 25 9 21 21 9 22 22 10 7 13 14 13 14 14 11 15 16 15 16 16 10 17 18 17 18 18 4 5 5 8 19 20 19 20 20 12 23 24 23 24 24 2 11 11 111.8653 123.07 118.0773 118.7051 110.54 123.7063 125.7531 104.3389 110.7607 109.9307 109.756 109.7007 108.8515 107.7819 114.0032 109.4843 108.5525 109.0845 109.144 106.2866 101.2045 111.5202 111.4808 111.5636 111.5404 109.3643 117.1102 126.7898 116.1 107.8161 109.4371 109.4089 110.9765 110.9669 108.218 113.2787 109.4894 110.2272 107.734 107.2739 108.7045 122.9968 111.4223 125.5706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 25 25 9 9 9 21 21 21 6 6 21 21 9 9 9 22 22 22 8 8 22 22 10 10 9 9 9 3 3 3 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 7 7 23 23 24 24 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 2 11 7 13 14 7 13 14 4 5 4 5 10 17 18 10 17 18 3 5 3 5 3 4 8 19 20 11 15 16 11 15 16 11 15 16 12 23 24 12 23 24 12 23 24 5 19 20 5 19 20 5 19 20 1 2 1 2 1 2 -0.4234 -179.3129 176.7075 -61.8973 56.488 1.1865 122.5818 -119.033 -179.0537 1.0043 -3.5594 176.4985 -0.1822 -118.9239 118.5151 -179.918 61.3403 -61.2208 -179.8645 0.0838 -0.1353 179.813 -179.9924 0.065 -0.1778 -120.985 120.6014 62.2186 -60.275 -175.9032 -59.3121 178.1943 62.5661 -177.0238 60.4826 -55.1456 178.3032 58.0376 -61.4965 -58.9845 -179.25 61.2159 56.7517 -63.5138 176.9521 0.2161 120.0545 -119.5821 118.9266 -121.235 -0.8717 -118.4382 1.4002 121.7635 175.6245 -3.2305 -63.1168 118.0283 53.7576 -125.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4384 LenP2D= 14883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.78D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00093 0.00116 0.00309 0.00388 0.00501 0.01262 0.01618 0.01937 0.02236 0.02477 0.03516 0.03672 0.04312 0.04471 0.04502 0.04668 0.04846 0.05168 0.05457 0.05696 0.06175 0.08201 0.08300 0.08653 0.09168 0.09352 0.11102 0.11481 0.12189 0.12817 0.13072 0.13361 0.14864 0.15460 0.20481 0.21769 0.22081 0.22264 0.22504 0.24074 0.24650 0.25573 0.27464 0.28898 0.29601 0.29873 0.30592 0.31860 0.33997 0.34035 0.34122 0.34126 0.34194 0.34214 0.34281 0.34320 0.34337 0.35952 0.39457 0.42178 0.44525 0.45260 0.46159 0.50825 0.51729 0.55416 0.62660 0.90722 RFO step: Lambda=-2.04202970D-08. 1 2 3 0.00261976 0.00000326 0.00000000 0.00000180 0.00000044 0.00000044 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 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 D58 D59 D60 2.65629 1.88267 2.36613 2.78503 2.62689 1.92884 2.80823 2.67609 1.93070 2.49517 2.82807 2.91788 2.08552 2.09692 2.91220 2.09197 2.09196 2.98366 2.08646 2.09607 2.08838 2.09161 2.85895 2.08623 2.09705 1.90110 2.11162 2.05293 2.05248 1.88088 2.09579 2.11538 1.85497 1.95733 1.85297 1.92864 1.94250 1.90943 1.87061 1.95101 1.92961 1.89736 1.90647 1.92113 1.85590 1.76994 1.94598 1.94303 1.96045 1.94978 1.89363 2.07206 2.18188 2.02921 1.86694 1.92709 1.90744 1.95189 1.93372 1.87694 1.97265 1.95393 1.89865 1.90507 1.87698 1.85099 2.11945 1.94422 2.21932 0.01596 -3.10601 -2.33159 -0.20658 1.81616 1.20184 -2.95632 -0.93359 -3.04972 0.08355 -0.29988 2.83339 -0.19147 -2.28123 1.88453 -2.71373 1.47969 -0.63774 -3.00107 0.14813 -0.48715 2.66204 3.12893 -0.02080 -0.10685 -2.23446 1.98756 1.11900 -1.00894 -3.03999 -0.95396 -3.08190 1.17024 -3.01787 1.13737 -0.89367 -2.91533 1.20794 -0.83188 -0.77414 -2.93406 1.30930 1.25741 -0.90251 -2.94233 0.18193 2.29387 -1.89555 2.26138 -1.90986 0.18390 -1.88923 0.22272 2.31648 -2.75827 0.40433 -0.57172 2.59089 1.42901 -1.69157 -0.00004 0.00000 0.00005 0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00005 0.00002 0.00006 0.00001 0.00009 0.00003 0.00002 0.00014 0.00000 -0.00006 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00017 0.00004 -0.00001 0.00003 -0.00004 0.00008 -0.00001 0.00003 -0.00003 -0.00011 -0.00007 -0.00019 0.00000 -0.00013 -0.00016 0.00006 -0.00010 -0.00002 0.00009 0.00000 0.00002 0.00001 0.00000 0.00008 -0.00015 -0.00001 0.00004 0.00004 0.00011 -0.00010 0.00012 -0.00015 0.00010 -0.00006 -0.00006 -0.00001 0.00007 0.00002 -0.00015 0.00011 -0.00004 0.00002 0.00004 -0.00007 0.00015 -0.00005 0.00001 -0.00004 0.00000 0.00001 0.00004 -0.00006 -0.00002 0.00013 -0.00233 -0.00240 -0.00235 -0.00127 -0.00134 -0.00130 0.00103 0.00121 0.00001 0.00019 0.00108 0.00124 0.00131 0.00155 0.00170 0.00177 -0.00042 -0.00058 -0.00088 -0.00104 -0.00044 -0.00026 0.00095 0.00108 0.00106 -0.00006 -0.00010 -0.00012 0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00005 0.00109 0.00102 0.00096 0.00119 0.00111 0.00106 0.00125 0.00118 0.00112 -0.00123 -0.00142 -0.00139 -0.00135 -0.00155 -0.00151 -0.00147 -0.00166 -0.00163 0.00155 0.00171 0.00170 0.00186 0.00168 0.00184 -0.00006 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00006 -0.00003 -0.00010 -0.00002 0.00003 0.00008 0.00006 0.00002 -0.00008 -0.00004 0.00010 0.00004 0.00005 -0.00006 -0.00003 -0.00003 0.00009 -0.00004 0.00004 -0.00003 0.00005 0.00000 -0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00005 -0.00006 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00010 -0.00101 -0.00104 -0.00109 -0.00061 -0.00064 -0.00068 0.00000 -0.00010 -0.00042 -0.00053 0.00053 0.00052 0.00055 0.00026 0.00025 0.00028 -0.00025 -0.00016 0.00002 0.00012 -0.00023 -0.00033 0.00065 0.00062 0.00065 0.00004 0.00013 0.00014 0.00012 0.00021 0.00022 0.00015 0.00024 0.00024 0.00019 0.00024 0.00027 0.00011 0.00015 0.00019 0.00007 0.00012 0.00015 -0.00072 -0.00071 -0.00072 -0.00069 -0.00068 -0.00069 -0.00069 -0.00068 -0.00069 -0.00068 -0.00078 -0.00074 -0.00084 -0.00072 -0.00082 -0.00011 0.00002 0.00008 0.00003 0.00009 0.00005 0.00000 0.00010 0.00001 -0.00005 0.00000 -0.00003 0.00000 0.00005 -0.00002 0.00000 0.00002 0.00020 0.00005 -0.00004 0.00005 -0.00005 0.00006 0.00001 0.00004 0.00003 -0.00013 -0.00016 -0.00021 0.00003 -0.00005 -0.00010 0.00008 -0.00018 -0.00006 0.00020 0.00004 0.00006 -0.00006 -0.00003 0.00005 -0.00006 -0.00005 0.00008 0.00001 0.00016 -0.00010 0.00006 -0.00017 0.00011 -0.00006 -0.00006 -0.00003 0.00009 0.00004 -0.00016 0.00011 -0.00002 0.00001 0.00002 -0.00001 0.00009 -0.00007 -0.00002 0.00000 0.00001 0.00000 0.00008 -0.00008 -0.00003 0.00003 -0.00334 -0.00344 -0.00344 -0.00188 -0.00198 -0.00198 0.00104 0.00111 -0.00041 -0.00034 0.00161 0.00176 0.00186 0.00181 0.00196 0.00206 -0.00068 -0.00074 -0.00086 -0.00092 -0.00066 -0.00059 0.00161 0.00170 0.00171 -0.00002 0.00002 0.00002 0.00015 0.00019 0.00019 0.00015 0.00020 0.00019 0.00129 0.00126 0.00123 0.00130 0.00127 0.00125 0.00133 0.00130 0.00127 -0.00194 -0.00213 -0.00211 -0.00204 -0.00223 -0.00221 -0.00215 -0.00234 -0.00232 0.00087 0.00093 0.00096 0.00102 0.00096 0.00102 2.65618 1.88269 2.36621 2.78506 2.62698 1.92889 2.80823 2.67619 1.93071 2.49512 2.82807 2.91785 2.08552 2.09698 2.91218 2.09197 2.09198 2.98386 2.08651 2.09604 2.08843 2.09156 2.85901 2.08624 2.09709 1.90113 2.11148 2.05277 2.05227 1.88091 2.09574 2.11529 1.85506 1.95715 1.85291 1.92883 1.94254 1.90949 1.87056 1.95098 1.92966 1.89730 1.90642 1.92121 1.85591 1.77010 1.94588 1.94309 1.96028 1.94989 1.89358 2.07200 2.18186 2.02930 1.86698 1.92693 1.90755 1.95187 1.93372 1.87696 1.97264 1.95402 1.89859 1.90505 1.87698 1.85100 2.11945 1.94430 2.21924 0.01593 -3.10598 -2.33494 -0.21002 1.81272 1.19996 -2.95830 -0.93557 -3.04869 0.08466 -0.30029 2.83305 -0.18986 -2.27947 1.88639 -2.71192 1.48165 -0.63568 -3.00175 0.14738 -0.48801 2.66112 3.12827 -0.02140 -0.10524 -2.23276 1.98926 1.11898 -1.00892 -3.03997 -0.95382 -3.08171 1.17043 -3.01772 1.13757 -0.89348 -2.91404 1.20920 -0.83065 -0.77285 -2.93280 1.31054 1.25874 -0.90121 -2.94106 0.17998 2.29175 -1.89766 2.25934 -1.91209 0.18170 -1.89138 0.22038 2.31416 -2.75740 0.40526 -0.57076 2.59190 1.42997 -1.69055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.009870 0.002620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.227515e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 25 12 6 9 21 8 9 22 9 10 7 13 14 11 15 16 10 17 18 19 20 12 23 24 1.4056 0.9963 1.2521 1.4738 1.3901 1.0207 1.4861 1.4161 1.0217 1.3204 1.4966 1.5441 1.1036 1.1096 1.5411 1.107 1.107 1.5789 1.1041 1.1092 1.1051 1.1068 1.5129 1.104 1.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 6 9 8 8 9 9 3 3 3 7 7 13 6 6 6 11 11 15 4 4 4 10 10 17 3 3 4 5 5 5 8 8 19 7 7 7 12 12 23 1 1 2 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 25 9 21 21 9 22 22 10 7 13 14 13 14 14 11 15 16 15 16 16 10 17 18 17 18 18 4 5 5 8 19 20 19 20 20 12 23 24 23 24 24 2 11 11 108.925 120.9867 117.6244 117.5985 107.7665 120.0801 121.2025 106.2821 112.1468 106.1675 110.5028 111.2971 109.4021 107.1781 111.7848 110.5582 108.7106 109.2329 110.0724 106.3353 101.41 111.4966 111.3275 112.3254 111.7143 108.497 118.7205 125.0127 116.2652 106.9676 110.4144 109.2881 111.8353 110.7937 107.5406 113.0245 111.9518 108.7848 109.1523 107.5429 106.0537 121.4358 111.3956 127.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 9 9 9 21 21 21 6 6 21 21 9 9 9 22 22 22 8 8 22 22 10 10 9 9 9 3 3 3 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 7 7 23 23 24 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 12 12 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 2 11 7 13 14 7 13 14 4 5 4 5 10 17 18 10 17 18 3 5 3 5 3 4 8 19 20 11 15 16 11 15 16 11 15 16 12 23 24 12 23 24 12 23 24 5 19 20 5 19 20 5 19 20 1 2 1 2 1 0.9146 -177.961 -133.5905 -11.8361 104.058 68.8606 -169.3849 -53.4908 -174.7362 4.7868 -17.1818 162.3412 -10.9704 -130.7049 107.9754 -155.4854 84.7801 -36.5395 -171.9486 8.487 -27.9118 152.5238 179.2745 -1.192 -6.1221 -128.0252 113.8787 64.1139 -57.808 -174.1783 -54.658 -176.5799 67.0498 -172.9114 65.1667 -51.2036 -167.0359 69.2099 -47.6633 -44.3552 -168.1094 75.0173 72.0444 -51.7098 -168.5831 10.4236 131.4292 -108.607 129.5675 -109.4269 10.5368 -108.2448 12.7608 132.7245 -158.0375 23.1662 -32.7569 148.4468 81.8765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 AuxInfo=1/0/N:7,11,6,8,10,12,9,3,4,5,1,2/CRV:6.3,7.3,10.2,12.1/rA:25OO1NNN2CCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s3s4s5;s5s8;s7;s1s2s11;s6;s6;s7;s7;s8;s8;s10;s10;s3;s4;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269852 0.000000 5.225710 5.054362 0.000000 6.986621 7.159785 2.311181 0.000000 7.417880 7.229706 2.376532 2.269455 0.000000 4.939423 4.378573 1.443392 3.668500 2.923783 0.000000 3.736395 2.859781 2.446242 4.736680 4.415091 1.528585 0.000000 8.350553 8.531699 3.547751 1.431179 2.447356 4.748316 5.989411 0.000000 6.463848 6.399160 1.346238 1.362765 1.311680 2.452824 3.732668 2.296522 0.000000 8.593085 8.566079 3.545584 2.292313 1.494475 4.362099 5.806923 1.534021 2.219213 0.000000 2.374101 2.436365 3.018341 5.072266 5.150105 2.566200 1.531201 6.396614 4.298920 6.427421 0.000000 1.358909 1.222923 4.418245 6.426999 6.621965 3.914934 2.542339 7.798046 5.734954 7.900835 1.512669 0.000000 5.100339 4.792634 2.088898 4.047002 2.952295 1.096117 2.160485 4.968907 2.783918 4.394675 2.811302 4.208206 0.000000 5.832810 4.922675 2.086717 4.014849 2.893647 1.096106 2.149601 4.922604 2.747108 4.334062 3.494115 4.688030 1.771090 0.000000 4.006857 2.820378 2.701499 4.814669 4.782195 2.158940 1.097750 6.114756 3.974549 6.083894 2.156107 2.776924 3.065549 2.479273 0.000000 4.038359 2.755877 3.378422 5.687326 5.032874 2.146633 1.097311 6.860331 4.568041 6.494149 2.156547 2.760505 2.491579 2.430258 1.756353 0.000000 9.059125 9.114802 4.219130 2.095985 3.191721 5.432696 6.616539 1.093798 3.042802 2.187005 7.123741 8.462914 5.796341 5.471352 6.583889 7.493728 0.000000 8.638333 9.079661 4.215353 2.095592 3.188191 5.434663 6.637868 1.093909 3.039832 2.186800 6.836692 8.237845 5.514115 5.749936 6.849138 7.532400 1.785075 0.000000 9.014833 9.150670 4.231020 3.051684 2.126503 4.939092 6.408002 2.180670 2.966733 1.095128 6.902792 8.407664 4.738282 4.996887 6.826454 7.043705 2.929005 2.327836 0.000000 9.409623 9.177904 4.228169 3.048281 2.126194 4.929806 6.378708 2.180598 2.963965 1.095193 7.178542 8.619835 5.055318 4.668439 6.554597 6.995147 2.327979 2.931592 1.774453 0.000000 4.718779 4.695565 1.015570 2.476939 3.259886 2.120051 2.520389 3.880561 2.038890 4.228792 2.774023 4.019219 2.850682 2.831435 2.521715 3.591539 4.453591 4.472407 4.945932 4.922731 0.000000 6.642228 6.955327 2.595303 1.012455 3.225873 4.037814 4.828841 2.163689 2.120033 3.279900 4.969608 6.196995 4.525109 4.507362 4.780950 5.865658 2.579771 2.578641 3.992989 3.990185 2.340281 0.000000 2.642739 3.097873 3.375201 5.351550 5.177906 2.798764 2.159807 6.565082 4.500477 6.459457 1.095742 2.120981 2.598144 3.777089 3.061772 2.505770 7.409160 6.899512 6.769922 7.278894 3.356796 5.366372 0.000000 2.564730 3.126864 2.725260 4.438095 4.970124 2.836420 2.168645 5.809891 3.927770 6.081209 1.095008 2.114451 3.189719 3.832439 2.500502 3.067381 6.511070 6.176043 6.581826 6.888749 2.190181 4.170495 1.780238 0.000000 0.980985 2.393036 6.122300 7.892860 8.348741 5.790121 4.482144 9.274221 7.385264 9.536778 3.249487 1.949848 5.987068 6.620481 4.635273 4.660416 9.948359 9.575111 9.981626 10.331156 5.581669 7.507855 3.546096 3.480044 0.000000 2.9100254 0.3007093 0.2839863 -10.04288 -9.96992 -9.92310 -9.92097 -9.91937 -9.90430 -9.89912 -1.04370 -0.95682 -0.92031 -0.84324 -0.76963 -0.74034 -0.68319 -0.64680 -0.59272 -0.55802 -0.54036 -0.52308 -0.51229 -0.45944 -0.44930 -0.43096 -0.42732 -0.42128 -0.40484 -0.39653 -0.37040 -0.35280 -0.34774 -0.33645 -0.32818 -0.32483 -0.31940 -0.31395 -0.30099 -0.28776 -0.23960 -0.19290 -0.18860 -0.15058 -0.04744 0.03300 0.03771 0.05059 0.07568 0.09218 0.10471 0.11312 0.11467 0.12957 0.13638 0.13973 0.15793 0.16569 0.16973 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6.832843 1.104105 3.174318 2.244177 6.856670 8.117712 5.513163 6.062868 7.147146 7.724680 0.000000 7.448022 7.884401 4.231969 2.153518 3.149589 5.422362 6.327624 1.109194 3.022585 2.240326 5.964172 7.092410 5.255039 6.143590 6.695440 7.279489 1.796225 0.000000 7.305491 8.057468 4.348385 3.219950 2.148193 4.978022 6.035984 2.238783 3.060859 1.105125 5.713182 7.060095 4.341834 5.660984 6.750064 6.726550 2.932125 2.411160 0.000000 8.334937 8.677339 4.254345 3.047673 2.135189 4.901242 6.261446 2.226820 2.958574 1.106830 6.372857 7.824598 4.366683 5.259501 6.888183 6.900975 2.398705 3.042089 1.784283 0.000000 5.752688 4.869824 1.020697 2.585194 3.274013 2.146817 2.885622 4.018543 2.070944 4.304515 3.567468 4.622383 2.984586 2.497030 2.735202 3.846436 4.660306 4.587521 5.117229 4.896660 0.000000 6.764613 6.474426 2.682712 1.021681 3.225099 4.146188 4.957678 2.184978 2.132686 3.317395 4.983129 6.007943 4.491104 4.715236 4.974977 6.004563 2.728514 2.479664 4.046756 4.038434 2.534864 0.000000 2.491336 3.283464 3.576767 5.280592 4.151859 2.906338 2.205829 5.961646 4.132350 5.388439 1.103985 2.145587 2.699787 3.860538 3.100116 2.501270 7.014367 6.069102 5.414908 6.212428 4.292677 5.503925 0.000000 2.830458 3.024705 2.618693 4.080570 3.754992 2.690468 2.169733 4.964999 3.240758 4.854902 1.109711 2.128940 2.936978 3.748498 2.598079 3.085019 6.001160 4.994515 5.049744 5.799721 3.102536 4.051891 1.768564 0.000000 0.996268 2.385171 6.173827 7.689327 7.269680 5.798395 4.484363 8.474483 6.914838 8.319561 3.275242 1.968955 5.995039 6.649228 4.615445 4.676952 9.541011 8.268440 8.252877 9.292511 6.470470 7.497649 3.457037 3.678377 0.000000 1.8805823 0.3514491 0.3342267 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4439 LenP2D= 15091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.76D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -588.189250201969 -588.281764821665 -0.092514619696 -588.361815219099 -0.080050397434 -587.862550060832 0.499265158266 -588.438748760516 -0.576198699684 -588.475179150062 -0.036430389546 -588.486152189483 -0.010973039421 -588.486380888996 -0.000228699513 -588.486387664803 -0.000006775807 -588.486400147676 -0.000012482873 -588.486400195851 -0.000000048176 -588.486400256891 -0.000000061040 -588.486400306738 -0.000000049847 -588.486400313476 -0.000000006738 -588.486400313787 -0.000000000312 -588.486400313862 -0.000000000075 -588.486400313864 -0.000000000002 -588.486400314 17 5.866442585723e+02 -2.756788509763e+03 8.909491643111e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27151660e-01 1.61873185e+00 -3.31839480e-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 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 0.000007237 0.025833180 0.017555299 0.024920905 -0.027337525 -0.025612194 0.027455069 0.004918632 -0.006004366 0.006471118 0.031866673 -0.015829319 -0.002254865 -0.011846767 0.005717579 0.007716814 -0.004201063 0.001557918 0.003978394 -0.002710863 -0.002364422 -0.015856096 0.011190261 -0.002634117 -0.001833169 -0.011260727 0.005449349 -0.004294613 -0.017323522 0.008800809 -0.000095580 -0.003407669 -0.001432913 -0.030557880 -0.000176972 0.007177660 -0.002444568 -0.003204028 0.007663110 -0.003596077 -0.006925181 -0.000873134 0.000985283 -0.000675726 -0.006627406 0.002362461 -0.003926029 0.000212004 -0.007012963 0.002989536 -0.006364540 -0.005407778 0.007538757 0.003588459 -0.003956961 -0.001672258 0.006092958 -0.004986679 -0.005210161 -0.001613944 0.000341375 0.000720561 -0.001387577 0.001212961 0.002965638 -0.001335401 -0.002338338 0.003843296 0.007515823 -0.002329312 0.008107812 0.004109390 0.011513263 -0.000095856 -0.003361026 0.031866673 0.010444049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -588.501619199405 -588.501711945922 -0.000092746517 -588.501711742989 0.000000202934 -588.501712522350 -0.000000779362 -588.501744411315 -0.000031888964 -588.501744150816 0.000000260499 -588.501744543532 -0.000000392717 -588.501744548058 -0.000000004525 -588.501744555723 -0.000000007665 -588.501744556471 -0.000000000748 -588.501744556498 -0.000000000027 -588.501744556516 -0.000000000018 -588.501744557 12 5.857666901398e+02 -2.757034319862e+03 8.917901029280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.808622 -18.765543 -14.015191 -14.009228 -13.951897 -10.036437 -9.982587 -9.931345 -9.927013 -9.913193 -9.912280 -9.901728 -1.014095 -0.933582 -0.905466 -0.832029 -0.771060 -0.726765 -0.672029 -0.640687 -0.576470 -0.557769 -0.527522 -0.515936 -0.500174 -0.447560 -0.437544 -0.426392 -0.419825 -0.411041 -0.392583 -0.373927 -0.363510 -0.355098 -0.346572 -0.336198 -0.332407 -0.326648 -0.309596 -0.304844 -0.300309 -0.274567 -0.232079 -0.201892 -0.196868 -0.163425 -0.049072 0.024658 0.039818 0.043085 0.076642 0.096148 0.098135 0.108115 0.110846 0.116788 0.131274 0.135488 0.146120 0.155513 0.160567 0.168942 0.174742 0.190860 0.195251 0.203259 0.218205 0.221795 0.226487 0.247350 0.254014 0.262319 0.272358 0.280518 0.283119 0.294399 0.307234 0.323566 0.338791 0.345025 0.353009 0.368487 0.377714 0.379856 0.390122 0.413790 0.415640 0.425013 0.442398 0.447655 0.466170 0.494527 0.517647 0.521856 0.574378 0.600160 0.604446 0.610437 0.621604 0.642447 0.662724 0.708742 0.729557 0.737620 0.751084 0.767105 0.792348 0.808387 0.842843 0.849313 0.892442 0.905812 0.922953 0.940133 0.944603 0.959383 0.977932 1.002566 1.026083 1.054196 1.076791 1.106481 1.133570 1.165483 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1.956031 2.328573 1.986268 2.753494 2.377554 3.333742 1.899310 3.055465 2.469820 2.334848 2.357730 2.091359 2.294213 2.334711 2.494149 2.297132 2.348338 2.405821 2.414460 2.574361 2.627859 2.817353 2.691279 2.802135 2.927774 2.858293 2.912527 2.892240 2.909332 2.992383 2.803370 2.819709 2.745733 2.557815 2.634672 2.593075 2.646989 2.634611 2.652614 2.734090 2.909155 2.864757 3.335402 3.104961 3.876984 3.842189 4.783170 5.183556 57.405293 57.400173 57.410338 57.409827 57.379984 57.395638 57.374592 80.072802 80.072502 80.070563 105.855303 105.842773 5.857666901398D+02 PT2649.400S 2017-07-20T12:15:08.000+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 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 -0.397428 -0.216053 -0.364159 -0.456569 -0.134000 -0.341239 -0.445465 -0.385185 0.265750 -0.471055 -0.472709 0.166159 0.222759 0.245937 0.224429 0.239696 0.221145 0.221000 0.220326 0.220590 0.284308 0.281489 0.259307 0.230622 0.380346 0.00000 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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 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 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 1.13239 0.85935 0.95600 0.88968 1.10382 1.17550 1.16007 0.32360 0.41894 0.39851 1.13254 0.85917 0.97731 0.85101 1.16603 1.11015 1.09890 0.34397 0.40490 0.29933 1.15908 0.83128 0.81528 0.71511 1.02669 1.10689 0.99227 0.23470 0.33399 0.17353 1.15920 0.83116 0.82415 0.72757 0.99794 1.03293 1.06297 0.21535 0.26460 0.31612 1.15977 0.83041 0.87826 0.75212 0.91381 1.02911 0.97053 0.11284 0.32896 0.17973 1.17430 0.81427 0.72897 0.65364 0.84975 0.83839 0.94765 0.05421 0.11429 0.21570 1.17429 0.81426 0.72488 0.61726 0.87533 0.88170 0.90449 0.08367 0.13556 0.16550 1.17437 0.81425 0.73472 0.62515 0.86194 0.92279 0.83083 0.14271 0.16857 0.11249 1.17446 0.81445 0.78734 0.16497 0.83265 0.83103 0.86868 0.01638 0.14025 0.10690 1.17437 0.81422 0.73691 0.64231 0.84525 0.86542 0.91122 0.13588 0.16278 0.16868 1.17422 0.81422 0.72773 0.63277 0.86404 0.89810 0.93292 0.09742 0.13886 0.17564 1.17473 0.81394 0.81290 0.24445 0.88573 0.74102 0.78056 0.13263 0.14990 0.08137 0.50659 0.22969 0.51482 0.26437 0.51061 0.26606 0.51215 0.27275 0.51671 0.25542 0.51597 0.26863 0.51562 0.26629 0.51529 0.26325 0.49799 0.21689 0.49744 0.22412 0.50703 0.23818 0.50136 0.23615 0.47375 0.15207 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 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 -0.417847 -0.243314 -0.388830 -0.431975 -0.155553 -0.391186 -0.376942 -0.387833 0.262891 -0.457061 -0.455941 0.182779 0.263719 0.220807 0.223328 0.215102 0.227872 0.215406 0.218091 0.221464 0.285120 0.278445 0.254796 0.262483 0.374178 0.00000 -3.87169155e-01 7.68749333e-01 -5.19274455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9841 1.9540 -1.3199 2.5551 -72.1635 -67.0886 -72.0494 -5.1335 7.9588 0.8906 -1.7297 3.3452 -1.6156 -5.1335 7.9588 0.8906 -9.9755 -5.7199 -16.8440 16.7170 33.1359 43.6461 -1.5135 -2.8905 -4.8309 6.5583 -3157.5016 -443.2703 -373.6116 85.1091 111.2283 2.5767 -41.0320 -71.7627 -51.5883 -561.1443 -656.6182 -137.2205 33.1859 5.5957 -19.1779 0 -588.5017446 6.262E-9 1.941E-5 -1.2859569,2.4870987,-1.2011418,-3.8165999,5.917148,0.6621276 C01 [X(C7H13N3O2)] -0.3871692 0.7687493 -0.5192745 @ -0.000012223 -0.000018069 -0.000045151 0.000030936 -0.000002889 -0.000050633 0.000024426 0.000016457 0.000025365 -0.000038857 -0.000003169 -0.000048310 0.000017186 -0.000000960 0.000002255 -0.000000464 -0.000011668 -0.000017549 -0.000002061 0.000024868 0.000001267 0.000015564 0.000009915 0.000011365 -0.000013523 -0.000017730 0.000027781 -0.000010182 -0.000015551 0.000017527 -0.000004710 -0.000023295 -0.000041690 -0.000013416 0.000032992 0.000081733 -0.000002413 0.000007518 -0.000006340 0.000000699 -0.000012267 -0.000004188 0.000004105 0.000003336 -0.000005157 0.000001208 -0.000007357 -0.000011729 -0.000008180 -0.000011504 0.000008944 -0.000007440 0.000001084 0.000006199 0.000010607 -0.000004486 0.000011573 0.000000143 -0.000002002 0.000006861 -0.000001172 0.000007587 -0.000008290 0.000010982 0.000019728 0.000025210 0.000004275 -0.000000667 0.000004505 -0.000009639 0.000005690 0.000012066 0.000004149 0.000002439 -0.000003615 158.0938 AuxInfo=1/0/N:7,11,6,8,10,12,9,3,4,5,1,2/CRV:6.3,7.3,10.2,12.1/rA:25OO1NNN2CCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s3s4s5;s5s8;s7;s1s2s11;s6;s6;s7;s7;s8;s8;s10;s10;s3;s4;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146916 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:7,11,6,8,10,12,9,3,4,5,1,2/CRV:6.3,7.3,10.2,12.1/rA:25OO1NNN2CCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s3s4s5;s5s8;s7;s1s2s11;s6;s6;s7;s7;s8;s8;s10;s10;s3;s4;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15594.inp" -scrdir="/scratch/" chk=000146916-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 000146916 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 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 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 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 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| 0.000217 0.000064 0.086386 0.034448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.838561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 690.9757724444 146 340 146 46 46 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 25 25 25 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 0 158.0938 AuxInfo=1/0/N:7,11,6,8,10,12,9,3,4,5,1,2/CRV:6.3,7.3,10.2,12.1/rA:25OO1NNN2CCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s3s4s5;s5s8;s7;s1s2s11;s6;s6;s7;s7;s8;s8;s10;s10;s3;s4;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319363 0.000000 5.354310 4.829530 0.000000 6.869485 6.726601 2.414474 0.000000 6.313722 6.570817 2.404577 2.324596 0.000000 4.961139 4.408971 1.473774 3.777404 2.913759 0.000000 3.751825 2.941583 2.504376 4.829608 4.164128 1.544074 0.000000 7.612322 7.837904 3.653016 1.486051 2.472178 4.830254 5.936665 0.000000 6.030295 5.925996 1.390089 1.416128 1.320388 2.492757 3.673847 2.344794 0.000000 7.376218 7.804909 3.615210 2.372668 1.496551 4.375174 5.592389 1.578885 2.256350 0.000000 2.411694 2.478898 3.056608 4.925348 4.251904 2.554457 1.541071 5.834678 3.883757 5.519478 0.000000 1.405649 1.252101 4.341286 6.137210 5.721437 3.899619 2.547061 7.091564 5.252566 6.922085 1.512890 0.000000 5.073722 4.990256 2.072616 3.922598 2.390586 1.103610 2.199992 4.672048 2.510935 3.882061 2.781587 4.251416 0.000000 5.866275 5.033923 2.132815 4.317808 3.521364 1.109643 2.180326 5.408888 3.122299 4.937984 3.505586 4.715692 1.781186 0.000000 4.056667 2.608097 2.760843 5.041645 4.849169 2.193207 1.107024 6.313384 4.095513 6.212528 2.173556 2.680916 3.115349 2.560308 0.000000 4.008047 3.207797 3.440408 5.797797 4.845906 2.169403 1.107019 6.843366 4.551271 6.323514 2.184356 2.905347 2.570215 2.441846 1.772105 0.000000 8.689004 8.805326 4.432003 2.151719 3.299084 5.632696 6.832843 1.104104 3.174318 2.244177 6.856669 8.117711 5.513162 6.062868 7.147145 7.724679 0.000000 7.448023 7.884401 4.231969 2.153518 3.149590 5.422361 6.327624 1.109194 3.022586 2.240327 5.964172 7.092410 5.255039 6.143590 6.695440 7.279489 1.796225 0.000000 7.305491 8.057468 4.348385 3.219949 2.148193 4.978021 6.035984 2.238783 3.060859 1.105125 5.713182 7.060095 4.341833 5.660984 6.750063 6.726550 2.932125 2.411160 0.000000 8.334937 8.677339 4.254346 3.047673 2.135190 4.901241 6.261447 2.226820 2.958574 1.106830 6.372856 7.824597 4.366683 5.259501 6.888182 6.900975 2.398705 3.042089 1.784282 0.000000 5.752689 4.869825 1.020697 2.585194 3.274013 2.146817 2.885622 4.018544 2.070944 4.304515 3.567468 4.622383 2.984586 2.497030 2.735202 3.846437 4.660305 4.587520 5.117229 4.896660 0.000000 6.764613 6.474426 2.682712 1.021681 3.225099 4.146188 4.957677 2.184978 2.132686 3.317394 4.983129 6.007943 4.491103 4.715236 4.974976 6.004563 2.728514 2.479664 4.046756 4.038434 2.534863 0.000000 2.491336 3.283464 3.576767 5.280592 4.151859 2.906338 2.205829 5.961646 4.132350 5.388438 1.103985 2.145587 2.699787 3.860538 3.100116 2.501269 7.014367 6.069102 5.414908 6.212428 4.292678 5.503925 0.000000 2.830459 3.024705 2.618692 4.080569 3.754992 2.690467 2.169732 4.964999 3.240757 4.854901 1.109711 2.128940 2.936977 3.748498 2.598078 3.085019 6.001159 4.994515 5.049744 5.799721 3.102536 4.051891 1.768564 0.000000 0.996268 2.385172 6.173827 7.689327 7.269680 5.798395 4.484363 8.474483 6.914838 8.319561 3.275242 1.968956 5.995040 6.649228 4.615446 4.676952 9.541010 8.268439 8.252877 9.292511 6.470471 7.497649 3.457037 3.678378 0.000000 C7H13N3O2 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 0 158.0938 AuxInfo=1/0/N:7,11,6,8,10,12,9,3,4,5,1,2/CRV:6.3,7.3,10.2,12.1/rA:25OO1NNN2CCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s3s4s5;s5s8;s7;s1s2s11;s6;s6;s7;s7;s8;s8;s10;s10;s3;s4;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8805823 0.3514491 0.3342267 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= 4851 NPrTT= 24601 LenC2= 4439 LenP2D= 15091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.76D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -588.218198613259 -588.305150952593 -0.086952339334 -588.372582482432 -0.067431529839 -587.874321297968 0.498261184464 -588.456828619963 -0.582507321994 -588.488549319477 -0.031720699514 -588.501258516075 -0.012709196598 -588.501812268423 -0.000553752349 -588.501822330108 -0.000010061685 -588.501692524194 0.000129805914 -588.501692807358 -0.000000283163 -588.501692796968 0.000000010389 -588.501692864616 -0.000000067648 -588.501692876191 -0.000000011575 -588.501692876766 -0.000000000575 -588.501692876822 -0.000000000056 -588.501692876848 -0.000000000026 -588.501692877 17 5.857668859623e+02 -2.757034616443e+03 8.917902651597e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178149. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.90D-15 1.28D-09 XBig12= 1.25D+02 6.33D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.90D-15 1.28D-09 XBig12= 5.42D+01 2.57D+00. 75 vectors produced by pass 2 Test12= 5.90D-15 1.28D-09 XBig12= 1.76D-01 4.58D-02. 75 vectors produced by pass 3 Test12= 5.90D-15 1.28D-09 XBig12= 6.35D-05 8.98D-04. 42 vectors produced by pass 4 Test12= 5.90D-15 1.28D-09 XBig12= 4.74D-09 1.03D-05. 4 vectors produced by pass 5 Test12= 5.90D-15 1.28D-09 XBig12= 3.35D-13 6.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.786 10.794 90.902 5.432 4.137 90.802 171.510 24.002 149.743 19.491 23.238 181.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT833.900S 2017-07-20T12:18:44.000+02:00 -18.80862 -18.76554 -14.01520 -14.00921 -13.95189 -10.03644 -9.98258 -9.93134 -9.92702 -9.91319 -9.91228 -9.90172 -1.01409 -0.93358 -0.90546 -0.83203 -0.77106 -0.72676 -0.67203 -0.64069 -0.57647 -0.55777 -0.52752 -0.51594 -0.50017 -0.44756 -0.43754 -0.42639 -0.41982 -0.41104 -0.39258 -0.37393 -0.36351 -0.35510 -0.34657 -0.33619 -0.33241 -0.32665 -0.30960 -0.30484 -0.30031 -0.27457 -0.23208 -0.20189 -0.19687 -0.16342 -0.04907 0.02466 0.03982 0.04309 0.07665 0.09616 0.09813 0.10813 0.11085 0.11679 0.13126 0.13548 0.14612 0.15550 0.16059 0.16894 0.17474 0.19085 0.19523 0.20326 0.21821 0.22181 0.22648 0.24736 0.25402 0.26237 0.27242 0.28056 0.28312 0.29438 0.30724 0.32356 0.33878 0.34503 0.35303 0.36850 0.37773 0.37985 0.39012 0.41379 0.41564 0.42502 0.44244 0.44768 0.46622 0.49454 0.51763 0.52190 0.57437 0.60017 0.60445 0.61045 0.62160 0.64245 0.66272 0.70876 0.72957 0.73765 0.75110 0.76710 0.79235 0.80841 0.84283 0.84931 0.89244 0.90581 0.92296 0.94013 0.94462 0.95940 0.97793 1.00257 1.02609 1.05421 1.07679 1.10648 1.13358 1.16548 1.17504 1.20984 1.24397 1.30658 1.35838 1.40091 1.48544 1.53184 1.55967 1.68956 22.37432 22.41162 22.52104 22.54301 22.61765 22.62801 22.65925 31.46506 31.52789 31.56857 41.45098 41.52875 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 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 -0.417853 -0.243320 -0.388741 -0.432041 -0.155630 -0.391367 -0.376891 -0.387753 0.262941 -0.456930 -0.455965 0.182827 0.263757 0.220850 0.223315 0.215091 0.227852 0.215358 0.218057 0.221429 0.285137 0.278423 0.254801 0.262479 0.374176 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 -0.043677 -0.243320 -0.103604 -0.153618 -0.155630 0.093239 0.061515 0.055457 0.262941 -0.017445 0.061315 0.182827 0.00000 -3.99550429e-01 -3.60770630e-01 8.49021646e-01 1.25786238e+02 1.07942187e+01 9.09019674e+01 5.43221909e+00 4.13686209e+00 9.08018359e+01 -18.3367 -9.4523 0.0008 0.0010 0.0010 1.1088 8.8681 23.0653 37.5153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.5044 23.0496 36.9566 77.8312 96.6915 126.0584 147.1512 206.3111 251.3534 266.1575 343.8768 411.3480 422.7434 431.7061 496.7961 522.1043 597.1975 644.5569 652.1416 714.7437 730.4072 768.6530 830.5033 841.0615 890.0406 905.4287 931.1496 951.6091 1010.7495 1040.2434 1051.1227 1076.3644 1086.1883 1113.5108 1125.0656 1170.5275 1175.1385 1204.5759 1222.9661 1245.1193 1259.2087 1273.7766 1280.1403 1305.3683 1325.3747 1356.1407 1374.5676 1407.4974 1438.8705 1469.6136 1478.2196 1480.1358 1496.5443 1523.0057 1635.1773 1662.6473 2963.5303 2966.2465 2983.6549 2987.5742 2996.4385 3029.4161 3042.9153 3050.8164 3066.8789 3074.7605 3507.4206 3542.6842 3557.4842 4.6590 10.1931 4.0973 2.6611 2.0372 2.8100 4.5794 3.4693 2.2333 3.8832 1.2747 2.7341 2.2152 3.3866 1.9139 1.7897 3.4822 6.9004 1.4296 3.4414 4.4229 1.4963 1.3211 2.5492 4.2328 3.1410 2.9206 2.6154 3.0314 2.8112 2.7994 2.1947 1.7614 2.5367 2.8000 1.1625 1.3417 1.0998 1.2629 1.4756 1.4402 1.4892 1.1536 1.3147 1.5709 1.3567 1.7009 1.6245 1.0868 1.1137 1.0927 1.0762 1.1413 1.9111 6.5319 8.1352 1.0645 1.0673 1.0653 1.0642 1.0615 1.0979 1.0988 1.1047 1.0954 1.0964 1.0638 1.0781 1.0765 0.0006 0.0032 0.0033 0.0095 0.0112 0.0263 0.0584 0.0870 0.0831 0.1621 0.0888 0.2726 0.2332 0.3719 0.2783 0.2874 0.7317 1.6891 0.3582 1.0358 1.3902 0.5209 0.5369 1.0624 1.9756 1.5172 1.4919 1.3954 1.8246 1.7923 1.8223 1.4981 1.2244 1.8531 2.0882 0.9384 1.0917 0.9402 1.1129 1.3479 1.3455 1.4236 1.1138 1.3199 1.6258 1.4701 1.8935 1.8961 1.3257 1.4172 1.4068 1.3891 1.5060 2.6118 10.2902 13.2501 5.5081 5.5331 5.5877 5.5964 5.6154 5.9363 5.9945 6.0579 6.0704 6.1072 7.7105 7.9723 8.0267 3.0024 2.0195 4.6613 1.7258 2.8902 5.9435 8.4496 6.6246 2.7753 5.0977 82.4315 45.1574 42.2447 118.1294 131.0170 18.9853 16.4544 11.5469 118.1926 12.6787 7.4198 21.7919 1.4827 1.6884 4.3853 15.6389 7.8538 13.5029 32.5398 86.9977 148.7219 7.4355 6.5729 53.6380 4.8371 4.8053 2.1637 0.7219 56.3264 9.2736 60.1844 64.3831 7.1346 38.0109 35.8233 6.3210 40.9616 28.9268 15.1194 52.0261 9.2833 12.5547 17.0914 182.9728 380.1151 199.3335 76.9207 44.5466 12.6102 88.2344 44.5611 33.5982 15.6002 72.7936 5.4125 24.0256 18.7386 4.5135 18.4868 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 -0.18 -0.06 -0.06 -0.04 -0.08 -0.05 -0.05 0.17 0.04 -0.02 0.10 -0.02 0.18 -0.12 0.01 0.00 0.14 0.06 -0.02 0.05 0.05 0.11 -0.06 -0.02 0.04 0.05 0.02 0.22 -0.18 -0.02 -0.10 0.04 0.03 -0.10 -0.04 -0.03 -0.02 0.18 0.05 0.06 0.15 0.09 0.01 0.02 0.05 0.01 0.03 0.05 0.06 -0.12 -0.13 0.19 -0.02 0.10 0.32 -0.23 0.07 0.21 -0.27 -0.15 -0.12 0.22 0.03 -0.11 0.25 0.05 -0.16 0.05 0.03 -0.11 0.07 0.05 -0.18 -0.10 -0.09 0.21 0.21 -0.29 -0.33 -0.24 0.44 0.03 0.05 -0.07 0.04 0.09 0.03 0.01 -0.07 0.01 0.01 -0.01 -0.12 0.01 -0.01 -0.13 0.04 0.04 0.11 0.03 0.02 -0.01 0.02 -0.06 0.09 0.00 -0.02 -0.11 -0.07 -0.04 0.05 -0.01 -0.04 -0.09 0.02 -0.01 -0.16 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