Gaussian 09 GINC-KIMIK2020 CBGUSER 000178982 EM64L-G09RevD.01 12-Sep-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 188.09989999999993 0 1 AuxInfo=1/0/N:10,12,9,8,11,13,14,4,6,7,5,1,2,3/E:(9,10)/CRV:6.3,7.3,11.2,14.1/rA:30OOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s4s9;s5s10;s2s3s11;s5s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s4;s4;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14365.inp" -scrdir="/scratch/" chk=000178982.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 000178982 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 8 23 13 26 13 11 24 25 12 14 14 27 28 14 29 30 9 10 15 11 16 17 12 18 19 13 20 21 22 1.4305 0.9724 1.3579 0.9809 1.225 1.4666 1.0193 1.0192 1.4629 1.297 1.375 1.0142 1.0141 1.3772 1.0143 1.0137 1.5361 1.5383 1.0964 1.5332 1.0975 1.0985 1.5287 1.0978 1.0983 1.5186 1.0948 1.0959 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 13 11 11 24 12 14 14 27 14 14 29 1 1 1 9 9 10 8 8 8 11 11 16 8 8 8 12 12 18 4 4 4 9 9 13 5 5 5 10 10 21 2 2 3 5 5 6 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 23 26 24 25 25 14 27 28 28 29 30 30 9 10 15 10 15 15 11 16 17 16 17 17 12 18 19 18 19 19 9 13 20 13 20 20 10 21 22 21 22 22 3 11 11 6 7 7 107.6146 111.8848 110.1586 109.9358 106.7303 116.7828 121.0769 121.5362 117.3868 120.9861 122.2816 116.7318 108.5784 109.1353 106.1206 116.6205 108.1786 107.7116 114.9888 108.7657 108.1243 109.6615 108.1048 106.8855 116.3082 108.472 108.5154 108.7531 108.9945 105.234 110.0162 106.3771 107.9155 111.1895 111.5692 109.5882 110.6195 110.6745 110.0441 109.7442 107.6776 107.9958 122.5792 112.4564 124.9501 120.3493 127.8307 111.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 23 23 23 26 26 24 24 24 25 25 25 14 14 14 12 12 27 27 28 28 29 29 30 30 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 4 4 9 9 20 20 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 13 13 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 10 15 3 11 9 13 20 9 13 20 10 21 22 6 7 5 7 5 7 5 6 5 6 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 4 13 20 4 13 20 4 13 20 5 21 22 5 21 22 5 21 22 2 3 2 3 2 3 -175.3382 56.5656 -59.2503 -0.6043 -179.2896 -59.8514 60.6804 178.2128 -177.1966 -56.6648 60.8676 176.0279 -62.1169 57.1698 -179.9999 0.0109 -0.0261 179.9647 -179.9314 0.0594 -179.9733 0.0367 0.2875 -179.7024 51.6374 175.032 -69.2468 175.3684 -61.237 54.4842 -63.1141 60.2805 176.0017 -177.6099 59.4831 -54.3472 58.9455 -63.9614 -177.7918 -62.8175 174.2756 60.4452 -178.45 63.9648 -58.7112 58.6332 -58.952 178.372 -57.5552 -175.1404 62.1836 62.6322 -59.7684 -177.0848 -174.6075 62.9918 -54.3246 -60.3813 177.2181 59.9016 144.0835 -34.5649 -96.144 85.2076 27.6669 -150.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6173 LenP2D= 20408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.41D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00441 0.00498 0.00649 0.00761 0.01032 0.01113 0.01461 0.01750 0.01991 0.02352 0.02896 0.03124 0.03266 0.03551 0.03784 0.04026 0.04635 0.04684 0.04904 0.05247 0.05308 0.05691 0.05896 0.06299 0.07340 0.07883 0.08306 0.08648 0.08793 0.10220 0.11538 0.12835 0.13836 0.14410 0.14706 0.15622 0.15938 0.16061 0.16313 0.16564 0.16957 0.17451 0.17792 0.20476 0.20824 0.22232 0.24215 0.25373 0.26079 0.26245 0.27630 0.29361 0.29983 0.30363 0.31101 0.32902 0.33662 0.33866 0.33968 0.34009 0.34207 0.34354 0.34717 0.34979 0.36579 0.39039 0.41826 0.44165 0.44484 0.45292 0.45559 0.45793 0.46936 0.49587 0.49724 0.51952 0.53132 0.54140 0.60920 0.84488 0.88523 1.24396 2.96124 RFO step: Lambda=-1.48685097D-06. 1 2 3 0.00207497 0.00000357 0.00000000 0.00000341 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.80920 1.87280 2.59762 1.97629 2.39363 2.78040 1.94276 1.93946 2.79070 2.47030 2.72936 1.94269 1.94036 2.64608 1.94369 1.92613 2.91082 2.92549 2.09152 2.95881 2.09396 2.08709 2.93804 2.09354 2.09497 2.91130 2.08443 2.10989 2.09198 1.89603 1.95264 1.95370 1.97473 1.93083 2.10714 1.92721 2.00171 1.98432 2.04511 2.04373 2.01321 1.82191 1.92172 1.90329 2.00875 1.92471 1.88147 1.99909 1.94071 1.88669 1.89813 1.85391 1.87983 1.98616 1.92035 1.88363 1.91080 1.88430 1.87487 1.91869 1.97456 1.91003 1.86467 1.88349 1.90993 1.91304 1.98405 1.90949 1.89688 1.89263 1.86535 2.14577 1.98754 2.14606 2.04888 2.27261 1.95980 -2.95656 1.16128 -0.89974 -0.39631 2.65393 -1.21849 0.86440 2.99897 2.86875 -1.33154 0.80303 -2.15133 -0.02484 2.05869 2.81543 -0.25426 0.24304 -2.95788 2.51237 -0.68856 2.33525 -0.73734 -0.16832 3.04227 1.49409 -2.62860 -0.56860 -2.68078 -0.52028 1.53972 -0.54798 1.61252 -2.61066 -3.02706 1.10451 -0.93624 1.20326 -0.94835 -2.98911 -0.95264 -3.10425 1.13817 -2.87312 1.26122 -0.79109 1.22699 -0.92185 -2.97417 -0.79196 -2.94080 1.29008 0.92367 -1.25424 3.00723 3.08048 0.90257 -1.11915 -1.16677 2.93851 0.91679 2.63615 -0.59681 -1.53332 1.51690 0.50152 -2.73145 0.00002 0.00000 -0.00010 -0.00017 0.00033 0.00000 0.00002 0.00000 0.00014 -0.00008 -0.00004 0.00004 0.00004 0.00031 0.00019 0.00009 -0.00001 -0.00006 0.00001 0.00015 -0.00005 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00007 0.00001 0.00003 -0.00005 0.00010 -0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00010 0.00007 -0.00009 0.00000 0.00003 0.00001 0.00006 0.00001 -0.00007 0.00002 -0.00002 -0.00007 -0.00003 0.00005 0.00002 0.00005 -0.00001 -0.00028 0.00014 0.00006 0.00000 0.00012 -0.00003 0.00012 0.00002 -0.00004 -0.00019 0.00001 0.00007 0.00000 0.00001 -0.00002 -0.00006 0.00006 0.00001 0.00000 -0.00011 0.00010 0.00006 0.00007 -0.00012 -0.00005 -0.00001 -0.00002 -0.00009 -0.00020 0.00005 -0.00009 -0.00001 0.00005 -0.00009 -0.00001 0.00008 0.00002 0.00002 0.00011 0.00009 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00004 0.00007 0.00005 0.00006 0.00000 0.00000 0.00010 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00003 -0.00001 0.00008 0.00001 -0.00005 -0.00003 -0.00002 0.00003 0.00005 0.00006 0.00000 0.00003 0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00006 -0.00006 0.00009 -0.00003 0.00004 -0.00008 0.00001 -0.00003 -0.00005 -0.00047 0.00012 0.00005 0.00001 -0.00004 0.00016 0.00004 -0.00026 -0.00007 -0.00003 0.00046 0.00003 0.00018 -0.00016 -0.00014 -0.00006 0.00035 -0.00011 0.00003 0.00001 -0.00009 0.00006 -0.00004 -0.00002 0.00005 0.00002 -0.00030 0.00068 0.00009 0.00007 -0.00001 -0.00041 0.00054 -0.00029 0.00025 -0.00025 0.00019 -0.00027 -0.00019 0.00022 0.00009 0.00004 -0.00005 -0.00009 -0.00007 -0.00060 0.00029 0.00023 0.00019 0.00000 -0.00033 0.00047 0.00002 -0.00041 0.00010 0.00018 0.00025 -0.00023 0.00014 -0.00039 0.00010 0.00013 0.00030 -0.00029 0.00011 -0.00018 -0.00006 0.00012 0.00004 -0.00030 0.00018 0.00027 0.00000 -0.00024 -0.00035 -0.00040 -0.00047 0.00103 0.00012 -0.00103 -0.00150 -0.00139 -0.00116 -0.00163 -0.00152 0.00160 0.00138 0.00143 -0.00063 -0.00116 -0.00118 -0.00075 -0.00062 -0.00019 -0.00067 -0.00119 -0.00005 -0.00057 -0.00143 -0.00166 -0.00183 -0.00127 -0.00150 -0.00167 -0.00141 -0.00163 -0.00180 0.00101 0.00143 0.00094 0.00108 0.00149 0.00101 0.00119 0.00161 0.00112 -0.00015 0.00023 0.00023 0.00051 0.00089 0.00089 0.00030 0.00068 0.00067 -0.00027 0.00002 0.00000 -0.00020 0.00008 0.00007 -0.00015 0.00013 0.00012 0.00076 -0.00016 0.00067 -0.00025 0.00064 -0.00027 0.00017 0.00007 -0.00021 -0.00032 0.00037 0.00000 0.00004 0.00000 0.00019 -0.00007 -0.00017 0.00011 0.00009 0.00046 0.00042 0.00011 0.00016 -0.00007 0.00003 0.00059 -0.00008 -0.00003 0.00015 -0.00011 -0.00003 0.00017 -0.00023 0.00001 0.00010 -0.00001 0.00083 -0.00027 0.00001 0.00026 0.00026 -0.00060 -0.00029 0.00016 -0.00058 -0.00080 -0.00053 0.00012 0.00008 0.00008 -0.00019 0.00018 -0.00024 -0.00014 -0.00023 0.00038 -0.00014 0.00007 0.00009 -0.00082 0.00038 0.00042 -0.00087 0.00062 0.00036 0.00019 0.00001 0.00011 -0.00054 -0.00024 0.00045 -0.00009 0.00016 -0.00012 -0.00028 0.00026 0.00009 -0.00014 0.00006 0.00003 0.00001 0.00029 -0.00031 -0.00191 -0.00180 -0.00161 -0.00333 -0.00390 -0.00287 -0.00342 -0.00275 -0.00301 -0.00356 -0.00289 -0.00155 -0.00187 -0.00174 0.00156 0.00174 0.00017 0.00005 -0.00040 -0.00052 0.00037 0.00053 0.00352 0.00368 -0.00136 -0.00184 -0.00163 -0.00129 -0.00177 -0.00156 -0.00160 -0.00209 -0.00187 -0.00039 0.00105 0.00018 -0.00047 0.00097 0.00009 -0.00039 0.00105 0.00018 0.00171 0.00192 0.00180 0.00223 0.00245 0.00232 0.00215 0.00237 0.00225 -0.00001 0.00003 -0.00006 -0.00077 -0.00072 -0.00081 -0.00046 -0.00042 -0.00051 -0.00097 -0.00154 -0.00109 -0.00167 -0.00144 -0.00202 0.00018 0.00004 -0.00026 -0.00078 0.00050 0.00005 0.00006 -0.00004 0.00035 -0.00004 -0.00043 0.00005 0.00005 0.00092 0.00046 0.00029 0.00001 -0.00021 -0.00003 0.00094 -0.00018 0.00000 0.00016 -0.00020 0.00003 0.00013 -0.00026 0.00005 0.00012 -0.00031 0.00150 -0.00018 0.00008 0.00026 -0.00015 -0.00006 -0.00058 0.00040 -0.00083 -0.00062 -0.00080 -0.00008 0.00030 0.00017 -0.00015 0.00013 -0.00034 -0.00021 -0.00083 0.00067 0.00009 0.00026 0.00009 -0.00115 0.00085 0.00044 -0.00128 0.00072 0.00053 0.00044 -0.00023 0.00025 -0.00093 -0.00014 0.00058 0.00021 -0.00013 -0.00001 -0.00046 0.00020 0.00021 -0.00010 -0.00024 0.00021 0.00028 0.00029 -0.00055 -0.00227 -0.00221 -0.00208 -0.00231 -0.00378 -0.00390 -0.00492 -0.00414 -0.00416 -0.00518 -0.00440 0.00004 -0.00049 -0.00032 0.00093 0.00058 -0.00102 -0.00070 -0.00102 -0.00070 -0.00030 -0.00066 0.00347 0.00311 -0.00279 -0.00350 -0.00346 -0.00256 -0.00327 -0.00322 -0.00301 -0.00372 -0.00368 0.00062 0.00248 0.00112 0.00061 0.00246 0.00110 0.00080 0.00266 0.00130 0.00155 0.00215 0.00203 0.00274 0.00333 0.00321 0.00245 0.00305 0.00292 -0.00028 0.00005 -0.00006 -0.00097 -0.00063 -0.00074 -0.00062 -0.00029 -0.00039 -0.00020 -0.00170 -0.00043 -0.00192 -0.00080 -0.00229 2.80938 1.87284 2.59736 1.97550 2.39413 2.78045 1.94282 1.93943 2.79106 2.47026 2.72893 1.94274 1.94041 2.64700 1.94415 1.92642 2.91083 2.92528 2.09150 2.95974 2.09378 2.08709 2.93820 2.09334 2.09500 2.91143 2.08417 2.10994 2.09210 1.89572 1.95414 1.95352 1.97481 1.93109 2.10699 1.92715 2.00113 1.98472 2.04428 2.04311 2.01241 1.82184 1.92202 1.90346 2.00860 1.92484 1.88114 1.99888 1.93987 1.88736 1.89822 1.85417 1.87993 1.98501 1.92120 1.88407 1.90952 1.88502 1.87541 1.91913 1.97433 1.91028 1.86374 1.88335 1.91051 1.91324 1.98392 1.90948 1.89642 1.89283 1.86556 2.14568 1.98730 2.14626 2.04916 2.27290 1.95925 -2.95882 1.15907 -0.90181 -0.39861 2.65015 -1.22238 0.85948 2.99483 2.86459 -1.33673 0.79862 -2.15129 -0.02533 2.05837 2.81636 -0.25368 0.24202 -2.95858 2.51135 -0.68926 2.33496 -0.73800 -0.16485 3.04538 1.49130 -2.63210 -0.57205 -2.68334 -0.52355 1.53650 -0.55099 1.60880 -2.61434 -3.02643 1.10699 -0.93512 1.20387 -0.94589 -2.98801 -0.95184 -3.10160 1.13947 -2.87157 1.26338 -0.78906 1.22972 -0.91852 -2.97096 -0.78951 -2.93775 1.29300 0.92339 -1.25419 3.00717 3.07951 0.90194 -1.11989 -1.16739 2.93822 0.91639 2.63595 -0.59851 -1.53375 1.51498 0.50072 -2.73374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000076 0.008610 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.545050e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 8 23 13 26 13 11 24 25 12 14 14 27 28 14 29 30 9 10 15 11 16 17 12 18 19 13 20 21 22 1.4866 0.991 1.3746 1.0458 1.2667 1.4713 1.0281 1.0263 1.4768 1.3072 1.4443 1.028 1.0268 1.4002 1.0286 1.0193 1.5403 1.5481 1.1068 1.5657 1.1081 1.1044 1.5547 1.1079 1.1086 1.5406 1.103 1.1165 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 13 11 11 24 12 14 14 27 14 14 29 1 1 1 9 9 10 8 8 8 11 11 16 8 8 8 12 12 18 4 4 4 9 9 13 5 5 5 10 10 21 2 2 3 5 5 6 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 23 26 24 25 25 14 27 28 28 29 30 30 9 10 15 10 15 15 11 16 17 16 17 17 12 18 19 18 19 19 9 13 20 13 20 20 10 21 22 21 22 22 3 11 11 6 7 7 108.6346 111.8781 111.9387 113.1436 110.6285 120.7305 110.421 114.6898 113.6931 117.1761 117.0971 115.3486 104.388 110.1064 109.0505 115.0927 110.278 107.8005 114.5392 111.1944 108.0993 108.7547 106.2214 107.7065 113.7986 110.028 107.9242 109.4809 107.9622 107.4224 109.933 113.1339 109.4369 106.8378 107.9158 109.4307 109.6089 113.6775 109.4059 108.6832 108.4395 106.8767 122.9436 113.8777 122.9599 117.3921 130.2112 112.2881 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 23 23 23 26 26 24 24 24 25 25 25 14 14 14 12 12 27 27 28 28 29 29 30 30 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 4 4 9 9 20 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 8 8 13 13 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 9 10 15 3 11 9 13 20 9 13 20 10 21 22 6 7 5 7 5 7 5 6 5 6 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 4 13 20 4 13 20 4 13 20 5 21 22 5 21 22 5 21 22 2 3 2 3 2 -169.3982 66.5362 -51.5511 -22.7067 152.0591 -69.8141 49.5266 171.8286 164.3675 -76.2918 46.0102 -123.2623 -1.4234 117.9542 161.3122 -14.5679 13.9253 -169.4741 143.948 -39.4514 133.8003 -42.2466 -9.644 174.3091 85.6049 -150.6075 -32.5783 -153.5973 -29.8097 88.2196 -31.3969 92.3907 -149.5801 -173.4375 63.284 -53.6428 68.9418 -54.3366 -171.2634 -54.5822 -177.8607 65.2125 -164.6177 72.2628 -45.326 70.3012 -52.8184 -170.4071 -45.3758 -168.4954 73.9159 52.9222 -71.8626 172.3014 176.4983 51.7135 -64.1225 -66.8511 168.3641 52.5281 151.0404 -34.1948 -87.8528 86.912 28.7349 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:10,12,9,8,11,13,14,4,6,7,5,1,2,3/E:(9,10)/CRV:6.3,7.3,11.2,14.1/rA:30OOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s4s9;s5s10;s2s3s11;s5s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s4;s4;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.304090 0.000000 4.638911 2.266230 0.000000 4.247575 3.524451 2.756553 0.000000 4.340924 5.267292 5.126551 5.927095 0.000000 6.470769 6.577976 6.028237 7.470979 2.318435 0.000000 6.498183 7.347284 6.630714 7.257734 2.402035 2.279257 0.000000 1.430545 3.286639 3.966815 3.857215 3.077271 5.214588 5.158659 0.000000 2.409615 3.273919 3.241931 2.457901 3.779797 5.722260 5.418206 1.536087 0.000000 2.419796 4.764689 5.259126 5.071684 2.460139 4.775898 4.319177 1.538267 2.615985 0.000000 2.897975 2.392806 2.436816 1.466634 4.992530 6.696854 6.700164 2.588491 1.533249 3.985825 0.000000 3.822732 5.497013 5.434207 5.512995 1.462913 3.638758 2.809340 2.605330 3.202494 1.528732 4.657579 0.000000 3.534610 1.357909 1.224962 2.390231 4.941229 6.248176 6.740574 3.109904 2.517993 4.557122 1.518619 5.054222 0.000000 5.619034 6.257797 5.767392 6.726840 1.296992 1.375041 1.377159 4.309261 4.788536 3.657739 5.967291 2.352076 5.818534 0.000000 2.029673 2.767785 3.516622 4.177676 2.766184 4.624616 5.034771 1.096411 2.147683 2.143498 2.843777 2.856632 2.784128 3.967185 0.000000 3.350339 3.732016 3.061165 2.695588 3.316803 5.021579 4.634761 2.156083 1.097485 2.871227 2.165102 2.891937 2.751907 4.107619 2.463724 0.000000 2.714951 4.199088 4.177518 2.663390 4.377844 6.434715 5.774560 2.148494 1.098478 2.811201 2.145760 3.459377 3.451753 5.352690 3.045074 1.763934 0.000000 2.651005 5.419361 5.917929 5.214391 3.396241 5.698006 4.891658 2.154454 2.888286 1.097843 4.275172 2.149744 5.144969 4.477077 3.044060 3.279173 2.648256 0.000000 2.611713 5.082495 5.897892 5.960097 2.704515 4.879228 4.700141 2.155374 3.530038 1.098327 4.740805 2.153213 5.144558 3.908002 2.456327 3.854435 3.792428 1.745066 0.000000 2.599794 2.475245 3.252336 2.082643 5.667947 7.505736 7.529668 2.860586 2.187139 4.285130 1.094784 5.241311 2.149307 6.752679 3.228118 3.085649 2.513901 4.441812 4.903654 0.000000 4.165837 5.578035 5.141126 4.946163 2.114959 3.986891 2.813679 2.862359 2.890205 2.160980 4.354461 1.095865 4.880888 2.684599 3.237933 2.336265 3.019949 2.498337 3.061641 5.065016 0.000000 4.555036 6.536758 6.529571 6.487250 2.108107 3.953056 2.740028 3.513352 4.172620 2.135281 5.667395 1.097161 6.137463 2.642310 3.833329 3.903892 4.247189 2.410697 2.451138 6.184666 1.774148 0.000000 0.972368 3.717386 5.255100 5.174351 4.358690 6.429302 6.616359 1.958019 3.251393 2.540739 3.779104 3.977617 4.184423 5.654865 2.255637 4.077885 3.599608 2.876773 2.302605 3.476616 4.546359 4.590078 0.000000 4.796554 3.904474 2.526898 1.019313 5.659251 6.981879 6.733779 4.115880 2.663583 5.195777 2.054361 5.349426 2.591914 6.291001 4.326258 2.466267 2.970680 5.424812 6.141541 2.938700 4.664831 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1.565734 3.959501 0.000000 3.890410 4.285881 4.531881 5.498796 1.476777 3.711197 2.987253 2.599292 3.247323 1.554743 4.415434 0.000000 4.142623 1.374599 1.266654 2.513829 3.840266 3.398803 3.384290 3.148075 2.494472 4.266647 1.540596 4.233649 0.000000 5.033832 3.058570 3.327073 5.451656 1.307225 1.444317 1.400247 3.614677 3.961207 3.510450 4.317784 2.421293 3.315748 0.000000 2.123422 2.365312 3.754077 4.121134 2.534465 3.455327 3.967093 1.106787 2.186169 2.160831 2.684889 2.777751 2.747880 3.060337 0.000000 3.327272 3.531482 2.943874 2.812396 3.476573 4.552243 3.460424 2.198778 1.108075 2.695597 2.189746 2.844459 2.648357 3.569109 2.763716 0.000000 2.388143 4.177795 4.120105 2.573283 4.673765 5.817780 5.162240 2.156262 1.104442 3.070456 2.153475 3.972486 3.427578 5.018971 3.032998 1.786629 0.000000 2.769869 5.165168 5.481950 5.247093 3.432492 5.534320 4.860370 2.190595 2.827817 1.107853 4.356770 2.189382 4.913462 4.395634 3.085484 2.819712 2.924356 0.000000 2.660271 4.774305 5.764895 5.978857 2.759832 4.831427 4.912239 2.163796 3.525854 1.108610 4.753610 2.170097 5.014940 3.977803 2.500684 3.765869 3.935377 1.786567 0.000000 2.883781 2.537731 3.313891 2.112247 4.883942 5.024432 5.244356 2.733660 2.175028 4.254672 1.103030 4.956212 2.172724 4.882068 2.676625 3.080200 2.551341 4.712896 4.848177 0.000000 4.294717 4.399829 4.062085 5.025470 2.179853 3.995871 2.599358 2.937540 3.022370 2.185391 4.176653 1.116506 4.009917 2.595253 3.262962 2.274320 3.709560 2.459165 3.081807 4.926655 0.000000 4.651018 5.329991 5.561466 6.548863 2.119613 4.404953 3.646174 3.529366 4.259106 2.175211 5.503684 1.107029 5.329164 3.125047 3.746462 3.817546 4.862991 2.531601 2.432183 6.024633 1.785989 0.000000 0.991044 4.415544 5.842945 5.187098 4.351728 5.657694 6.160873 2.033113 3.262064 2.713357 4.002436 4.114434 4.730039 5.230528 2.332292 4.133424 3.368942 3.140880 2.467610 3.556384 4.736124 4.751447 0.000000 4.944408 4.021221 2.621380 1.028065 5.712204 5.840053 4.877911 4.276289 2.795643 5.281704 2.086142 5.447247 2.686565 5.329253 4.555881 2.703314 2.964157 5.387345 6.271124 2.982356 4.792137 6.457753 5.849551 0.000000 4.943295 3.934244 3.283835 1.026318 6.448269 6.297218 5.928332 4.642860 3.396101 5.968322 2.098843 6.390516 2.900744 6.104414 4.753824 3.796851 3.477499 6.193036 6.796966 2.373712 5.963292 7.464033 5.771737 1.689290 0.000000 4.784746 1.045807 2.487225 4.507315 3.098515 1.709497 3.033999 3.700819 3.840287 4.494942 3.323266 4.149603 2.013604 2.401739 2.790322 3.948467 4.904633 5.443473 4.918583 3.554680 4.304865 5.105551 5.002385 4.675174 4.805573 0.000000 5.484506 3.005657 4.323576 6.405975 2.426096 1.028028 3.241792 4.376250 5.078660 4.546108 5.094573 3.887407 3.986396 2.044267 3.416651 5.070976 6.142094 5.616614 4.601279 5.273333 4.426239 4.480359 5.385143 6.527279 6.841330 2.151727 0.000000 6.577911 3.393781 3.820438 6.455057 3.176820 1.026795 2.542222 5.290123 5.558818 5.469081 5.395008 4.491040 4.001024 2.092674 4.458873 5.283929 6.662329 6.425573 5.790473 5.821672 4.651934 5.093486 6.682032 6.341695 6.843826 2.357996 1.720315 0.000000 5.996083 3.306953 2.105269 4.756114 3.234801 2.580417 1.028557 4.568906 4.163284 4.787053 4.101209 3.774088 2.888694 2.081876 4.201183 3.505883 5.162881 5.420932 5.562614 4.948363 3.287524 4.556249 6.466918 4.316045 5.312845 2.791908 3.576567 2.624665 0.000000 5.858809 4.345349 3.388953 5.389415 2.714721 3.292697 1.019264 4.382038 4.151716 4.049014 4.700837 2.736504 3.910944 2.073594 4.300263 3.266599 5.030801 4.501143 4.844988 5.593341 2.066518 3.251864 6.307913 4.909623 6.169845 3.908811 4.077911 3.515596 1.730461 0.000000 0.7455372 0.6279271 0.4304989 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6432 LenP2D= 21705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.51D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -719.714586255166 -719.850080585555 -0.135494330389 -719.998960218116 -0.148879632561 -719.061402198880 0.937558019235 -720.001663031790 -0.940260832910 -720.108372056603 -0.106709024813 -720.110472229567 -0.002100172964 -720.110598587266 -0.000126357699 -720.110614355876 -0.000015768610 -720.110617263966 -0.000002908090 -720.110563067670 0.000054196296 -720.110563275628 -0.000000207958 -720.110563276349 -0.000000000721 -720.110563420358 -0.000000144008 -720.110563432947 -0.000000012590 -720.110563433434 -0.000000000487 -720.110563433525 -0.000000000091 -720.110563433565 -0.000000000040 -720.110563434 18 7.176496948638e+02 -3.578825485859e+03 1.194941238526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04471188e+00 -7.04324476e-01 -1.46609529e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027287187 0.017852220 0.006515457 -0.007691448 0.017917980 -0.022558956 0.010339022 -0.044242296 0.011431058 -0.002563614 0.007152785 0.012660914 -0.013719606 0.005542666 -0.008558589 0.009011370 -0.021140549 -0.016085204 0.012928265 0.005627287 0.023888433 0.012961843 -0.020837489 -0.002171876 0.006654957 0.014670440 -0.001480196 -0.002991435 0.000480886 0.010011270 -0.004036538 -0.004177806 0.003919740 -0.002929020 -0.000957342 -0.010443997 0.001305711 0.029945332 -0.002110215 -0.000827655 -0.005930269 -0.007408403 0.007447047 -0.011299271 -0.002375523 0.003299896 -0.005624459 0.001152629 -0.004139717 0.002972562 0.004892783 -0.003293172 0.005576644 0.006150009 0.003082953 -0.000966513 -0.007575878 0.002677629 0.005081669 -0.005166565 -0.004265111 -0.001271827 0.012396591 0.007943993 0.009303780 0.005227131 0.002866056 0.006957367 -0.013599071 0.007530979 -0.005415639 0.005950922 -0.011583652 -0.000268497 0.001914150 0.001400522 -0.011170942 -0.007325496 -0.003954797 0.004381406 0.000735284 0.000771040 -0.001135819 -0.000225108 0.001631700 -0.000362051 0.001683167 -0.002570030 0.001337746 -0.001444459 0.044242296 0.010525506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.138421597332 -720.138474174422 -0.000052577090 -720.138467562893 0.000006611529 -720.138475815291 -0.000008252397 -720.138360652384 0.000115162907 -720.138360540236 0.000000112148 -720.138360911006 -0.000000370770 -720.138360982354 -0.000000071349 -720.138361017616 -0.000000035262 -720.138361018054 -0.000000000437 -720.138361018152 -0.000000000098 -720.138361018130 0.000000000022 -720.138361018138 -0.000000000008 -720.138361018 13 7.168129653187e+02 -3.710599608970e+03 1.261060927440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -18.782648 -18.755543 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0.511324 0.528423 0.538168 0.560313 0.582638 0.591773 0.604004 0.622461 0.627407 0.655200 0.681185 0.695522 0.714951 0.718851 0.765847 0.769933 0.788192 0.822313 0.849776 0.859976 0.875120 0.895606 0.902945 0.905548 0.917893 0.933164 0.943005 0.962729 0.972477 0.982167 1.004673 1.034467 1.043908 1.071379 1.096182 1.104489 1.122308 1.138807 1.144641 1.196828 1.228601 1.257851 1.319473 1.344218 1.361198 1.385793 1.420591 1.467355 1.567329 1.720408 1.736041 1.743276 22.388437 22.437094 22.497179 22.590443 22.626451 22.667079 22.682162 31.425002 31.485545 31.500086 31.547905 41.524379 41.532337 41.566295 29.115176 29.117201 29.118561 22.046918 22.046675 22.047023 22.049059 15.957224 15.959845 15.960273 15.958880 15.958800 15.956869 15.955915 2.486114 2.758182 2.512119 1.924481 1.939563 1.811779 1.954529 1.590711 1.567219 1.719513 1.618353 1.604010 1.617935 1.503606 1.419302 1.405574 1.242769 1.515420 1.466070 1.343564 1.698179 1.469732 1.739108 1.524435 1.561914 1.458158 1.436275 1.531857 1.506785 1.500468 1.729327 1.399222 1.504539 2.090110 2.137028 1.928099 2.372445 1.961283 1.782612 2.053444 1.772232 2.233199 1.979114 1.432196 1.474961 1.379940 1.263976 1.465462 1.288247 1.597580 1.374295 1.783846 1.368504 1.324885 1.429970 1.585180 1.414693 1.449502 1.676961 1.916037 1.681631 1.564697 1.700869 2.091106 1.636840 1.573223 1.712691 1.885948 1.655477 1.689273 1.497908 1.771634 1.493877 1.770051 1.468504 1.701236 2.020931 1.511390 1.980933 1.902413 1.934592 2.006070 2.165763 1.988506 2.422715 2.421127 2.117548 1.919780 2.610846 2.689765 2.517746 2.332730 2.447005 2.100899 1.813308 2.176937 2.158402 2.323009 2.629335 2.134349 2.221949 2.347263 2.318717 2.266098 2.374801 2.322666 2.493786 2.484107 2.534885 2.580391 2.606664 2.720031 2.923201 2.996697 3.051169 3.014809 2.997883 2.909663 3.059143 2.833962 2.964336 2.838960 2.836601 2.808720 2.910651 2.808274 2.818423 2.657901 2.755756 2.701164 2.794182 2.785089 2.960423 2.977487 3.144065 3.064310 3.157296 3.183710 3.676450 3.441550 3.734279 4.902661 4.968144 5.214471 57.403551 57.402292 57.414829 57.402768 57.396968 57.377188 57.383387 80.072069 80.073704 80.073157 80.069359 105.849833 105.848062 105.841223 7.168129653187D+02 PT10189.200S 2017-09-12T17:34:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.447909 -0.383102 -0.227350 -0.521669 -0.106550 -0.654616 -0.665843 -0.012940 -0.453227 -0.464171 -0.235194 -0.478659 0.106268 0.249850 0.223317 0.221305 0.236198 0.207111 0.195657 0.302764 0.211311 0.201204 0.338005 0.269093 0.262392 0.367231 0.327739 0.289299 0.298841 0.343646 0.00000 -13.98069 -13.97031 -10.02137 -10.01097 -9.93767 -9.93669 -9.92973 -9.89351 -9.89098 -0.99666 -0.91633 -0.91173 -0.90633 -0.81528 -0.80468 -0.80181 -0.70938 -0.67439 -0.61847 -0.58407 -0.55118 -0.53037 -0.50806 -0.49296 -0.48650 -0.46913 -0.44395 -0.43772 -0.42940 -0.41975 -0.41350 -0.40208 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22.43709 22.49718 22.59044 22.62645 22.66708 22.68216 31.42500 31.48554 31.50009 31.54791 41.52438 41.53234 41.56629 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 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 -18.78265 -18.75554 -18.74663 -14.03616 -14.01507 -13.98069 -13.97031 -10.02137 -10.01097 -9.93767 -9.93669 -9.92973 -9.89351 -9.89098 -0.99666 -0.91633 -0.91173 -0.90633 -0.81528 -0.80468 -0.80181 -0.70938 -0.67439 -0.61847 -0.58407 -0.55118 -0.53037 -0.50806 -0.49296 -0.48650 -0.46913 -0.44395 -0.43772 -0.42940 -0.41975 -0.41350 -0.40208 -0.39046 -0.37398 -0.35737 -0.35422 -0.34204 -0.32483 -0.32279 -0.30240 -0.30125 -0.29494 -0.26962 -0.25817 -0.24705 -0.22619 -0.21700 -0.20641 -0.19810 -0.17814 -0.04718 -0.01381 0.03672 0.05176 0.06077 0.07332 0.09583 0.10071 0.10439 0.11416 0.12753 0.12938 0.13711 0.14302 0.14474 0.16048 0.16825 0.17649 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85943 0.94617 0.92609 1.14729 1.19306 1.08667 0.44175 0.42231 0.30896 1.13232 0.85940 0.94640 0.89707 1.12758 1.24330 1.08413 0.34510 0.47824 0.31281 1.13249 0.85922 0.96709 0.86076 1.13172 1.08791 1.16769 0.39303 0.34146 0.36308 1.15933 0.83109 0.83515 0.78500 0.98503 1.14750 0.93871 0.23663 0.44547 0.19214 1.15967 0.83049 0.87127 0.73153 0.93473 0.91474 1.09366 0.30417 -0.04959 0.29305 1.15929 0.83109 0.82757 0.80977 1.15428 0.98278 0.96044 0.53750 0.21640 0.22130 1.15914 0.83128 0.82624 0.73594 1.14901 1.03914 0.94628 0.46724 0.29308 0.16391 1.17445 0.81409 0.73989 0.57101 0.80253 0.84191 0.89217 0.03881 0.02104 0.17015 1.17430 0.81409 0.72835 0.63680 0.91064 0.87227 0.87969 0.12650 0.14476 0.14838 1.17433 0.81415 0.72835 0.61610 0.85636 0.87995 0.91611 0.07770 0.17226 0.18187 1.17436 0.81410 0.73313 0.58815 0.85356 0.85653 0.88355 0.11563 0.06354 0.12647 1.17434 0.81424 0.73125 0.65373 0.91241 0.86159 0.85576 0.18744 0.09936 0.15721 1.17474 0.81383 0.81067 0.27496 0.80730 0.81423 0.78251 0.13133 0.14208 0.08917 1.17446 0.81441 0.77989 0.22776 0.81001 0.88545 0.81697 0.20111 0.03495 0.10750 0.51482 0.22657 0.51357 0.28983 0.50493 0.22456 0.51085 0.27550 0.51258 0.28710 0.51163 0.21821 0.51560 0.32402 0.51345 0.25920 0.49146 0.17842 0.49880 0.22832 0.50231 0.22739 0.43197 0.14244 0.48526 0.17624 0.49070 0.19286 0.47557 0.16983 0.49509 0.19586 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.464115 -0.426351 -0.304438 -0.556074 -0.083719 -0.700421 -0.611277 -0.066046 -0.435780 -0.417171 -0.209031 -0.447331 0.159181 0.147494 0.258602 0.196598 0.270519 0.213648 0.200327 0.270163 0.160377 0.227347 0.330124 0.272879 0.270297 0.425596 0.338504 0.316442 0.354601 0.309057 0.00000 1.36214073e+00 -5.55830588e-01 -1.68484100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4622 -1.4128 -0.4282 3.7638 -86.1928 -83.6893 -77.8966 1.3261 1.0342 1.6940 -3.5999 -1.0964 4.6963 1.3261 1.0342 1.6940 -51.4550 -1.9889 -24.7179 8.9564 -40.8952 -11.0741 0.8658 1.3366 -26.9665 22.0741 -1738.7368 -1369.2725 -457.7147 99.7056 119.7800 23.8418 40.4914 99.7853 12.2548 -471.6094 -350.5727 -271.8741 35.8372 6.2530 -16.8611 0 -720.138361 3.95E-9 1.032E-4 -2.6764503,-0.8151255,3.4915758,0.9859015,0.7688889,1.259417 C01 [X(C7H16N4O3)] 1.3621407 -0.5558306 -0.1684841 @ -0.000076127 -0.000014324 -0.000013128 0.000134311 -0.000192587 0.000125880 0.000181983 -0.000198989 0.000204387 -0.000011727 -0.000036844 -0.000005701 0.000023736 -0.000176162 -0.000076116 -0.000020060 -0.000081429 0.000024800 0.000219709 -0.000143361 0.000202205 0.000097693 -0.000071672 -0.000019093 0.000037226 0.000187311 0.000064281 -0.000059716 0.000130693 -0.000097250 -0.000161752 -0.000032421 -0.000186550 -0.000045605 0.000063036 0.000112428 -0.000179148 0.000101298 -0.000198522 -0.000083468 0.000288715 -0.000337915 0.000020891 -0.000030232 0.000015822 0.000024854 0.000026453 -0.000083967 -0.000002574 -0.000012100 0.000049299 0.000072402 -0.000070649 0.000037356 -0.000032222 0.000005705 -0.000005473 0.000048289 -0.000008151 0.000055336 -0.000032664 0.000000446 0.000008814 0.000035651 0.000003561 0.000003766 0.000038539 0.000015674 0.000022990 0.000027104 -0.000025416 -0.000003020 -0.000017015 0.000022818 -0.000014908 -0.000093788 0.000216943 -0.000011441 -0.000007642 0.000070796 -0.000008470 0.000062075 -0.000004776 0.000071727 -0.000153529 -0.000112716 -0.000011161 -0.000047426 0.000078382 0.000073626 188.09989999999993 AuxInfo=1/0/N:10,12,9,8,11,13,14,4,6,7,5,1,2,3/E:(9,10)/CRV:6.3,7.3,11.2,14.1/rA:30OOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s4s9;s5s10;s2s3s11;s5s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s4;s4;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000178982 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:10,12,9,8,11,13,14,4,6,7,5,1,2,3/E:(9,10)/CRV:6.3,7.3,11.2,14.1/rA:30OOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s4s9;s5s10;s2s3s11;s5s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s4;s4;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7966.inp" -scrdir="/scratch/" chk=000178982-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 000178982 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000427 0.000132 0.038768 0.010439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.470038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.5873421152 172 400 172 55 55 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:10,12,9,8,11,13,14,4,6,7,5,1,2,3/E:(9,10)/CRV:6.3,7.3,11.2,14.1/rA:30OOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s4s9;s5s10;s2s3s11;s5s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s4;s4;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.101821 0.000000 5.214486 2.321131 0.000000 4.298180 3.680029 2.909468 0.000000 4.285185 3.505038 4.160513 5.703812 0.000000 5.576210 2.682542 3.494055 5.847720 2.352059 0.000000 5.774780 3.615826 2.887793 5.258098 2.456220 2.362370 0.000000 1.486566 3.194901 4.065993 3.865517 2.953210 4.315497 4.296363 0.000000 2.391760 3.192162 3.225465 2.487385 3.723540 4.719021 4.160102 1.540342 0.000000 2.487720 4.295580 4.914441 5.086385 2.477734 4.537796 4.206520 1.548102 2.606112 0.000000 3.215805 2.444870 2.470056 1.471325 4.452224 4.660091 4.439820 2.612942 1.565734 3.959501 0.000000 3.890410 4.285880 4.531882 5.498796 1.476776 3.711197 2.987253 2.599292 3.247323 1.554743 4.415434 0.000000 4.142624 1.374599 1.266654 2.513828 3.840267 3.398803 3.384290 3.148076 2.494472 4.266647 1.540596 4.233649 0.000000 5.033833 3.058570 3.327074 5.451656 1.307225 1.444316 1.400247 3.614678 3.961207 3.510451 4.317784 2.421292 3.315748 0.000000 2.123423 2.365311 3.754077 4.121133 2.534466 3.455326 3.967093 1.106788 2.186169 2.160832 2.684889 2.777751 2.747880 3.060337 0.000000 3.327272 3.531482 2.943875 2.812396 3.476573 4.552243 3.460424 2.198778 1.108075 2.695597 2.189746 2.844459 2.648358 3.569110 2.763716 0.000000 2.388142 4.177795 4.120105 2.573282 4.673766 5.817779 5.162240 2.156262 1.104442 3.070455 2.153475 3.972486 3.427578 5.018971 3.032998 1.786629 0.000000 2.769870 5.165168 5.481951 5.247094 3.432492 5.534320 4.860370 2.190595 2.827818 1.107852 4.356771 2.189382 4.913462 4.395634 3.085485 2.819712 2.924356 0.000000 2.660271 4.774304 5.764895 5.978857 2.759832 4.831427 4.912239 2.163796 3.525854 1.108610 4.753611 2.170097 5.014941 3.977803 2.500684 3.765869 3.935377 1.786566 0.000000 2.883781 2.537732 3.313891 2.112247 4.883942 5.024432 5.244357 2.733660 2.175028 4.254672 1.103031 4.956212 2.172725 4.882068 2.676625 3.080200 2.551340 4.712896 4.848177 0.000000 4.294717 4.399829 4.062086 5.025470 2.179853 3.995871 2.599358 2.937541 3.022371 2.185392 4.176653 1.116507 4.009917 2.595253 3.262963 2.274320 3.709561 2.459166 3.081807 4.926655 0.000000 4.651018 5.329991 5.561467 6.548862 2.119613 4.404953 3.646174 3.529366 4.259106 2.175210 5.503684 1.107029 5.329164 3.125048 3.746462 3.817546 4.862991 2.531601 2.432182 6.024633 1.785989 0.000000 0.991045 4.415544 5.842946 5.187099 4.351729 5.657693 6.160873 2.033113 3.262064 2.713357 4.002437 4.114434 4.730040 5.230528 2.332293 4.133424 3.368942 3.140880 2.467610 3.556384 4.736125 4.751447 0.000000 4.944408 4.021221 2.621380 1.028065 5.712204 5.840053 4.877910 4.276289 2.795643 5.281704 2.086142 5.447247 2.686565 5.329254 4.555881 2.703315 2.964157 5.387345 6.271124 2.982356 4.792137 6.457753 5.849551 0.000000 4.943295 3.934245 3.283835 1.026319 6.448270 6.297218 5.928332 4.642860 3.396101 5.968322 2.098842 6.390516 2.900744 6.104415 4.753824 3.796851 3.477499 6.193036 6.796966 2.373713 5.963292 7.464033 5.771738 1.689290 0.000000 4.784746 1.045806 2.487225 4.507315 3.098515 1.709497 3.033999 3.700819 3.840286 4.494942 3.323266 4.149603 2.013604 2.401739 2.790322 3.948467 4.904632 5.443473 4.918583 3.554680 4.304865 5.105551 5.002385 4.675174 4.805573 0.000000 5.484507 3.005657 4.323576 6.405974 2.426096 1.028027 3.241792 4.376251 5.078660 4.546108 5.094573 3.887406 3.986396 2.044267 3.416651 5.070975 6.142094 5.616614 4.601279 5.273333 4.426239 4.480359 5.385143 6.527279 6.841330 2.151727 0.000000 6.577912 3.393781 3.820438 6.455057 3.176820 1.026795 2.542223 5.290123 5.558818 5.469082 5.395008 4.491040 4.001024 2.092674 4.458873 5.283929 6.662329 6.425574 5.790473 5.821673 4.651934 5.093487 6.682033 6.341695 6.843826 2.357996 1.720315 0.000000 5.996083 3.306952 2.105269 4.756114 3.234801 2.580416 1.028557 4.568907 4.163284 4.787053 4.101209 3.774088 2.888694 2.081876 4.201183 3.505884 5.162881 5.420933 5.562613 4.948364 3.287524 4.556250 6.466918 4.316045 5.312844 2.791908 3.576566 2.624665 0.000000 5.858810 4.345348 3.388954 5.389414 2.714720 3.292696 1.019263 4.382039 4.151716 4.049014 4.700837 2.736504 3.910944 2.073593 4.300263 3.266600 5.030801 4.501143 4.844988 5.593341 2.066518 3.251865 6.307913 4.909623 6.169845 3.908810 4.077911 3.515596 1.730461 0.000000 C7H16N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:10,12,9,8,11,13,14,4,6,7,5,1,2,3/E:(9,10)/CRV:6.3,7.3,11.2,14.1/rA:30OOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s4s9;s5s10;s2s3s11;s5s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s1;s4;s4;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7455372 0.6279271 0.4304989 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= 6786 NPrTT= 34272 LenC2= 6432 LenP2D= 21705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.51D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -719.774655646799 -719.898237621856 -0.123581975057 -720.030178698889 -0.131941077033 -719.027385748257 1.002792950631 -720.017372328362 -0.989986580104 -720.134910077963 -0.117537749601 -720.138228498592 -0.003318420630 -720.138427907747 -0.000199409155 -720.138454864642 -0.000026956895 -720.138463369054 -0.000008504412 -720.138444862120 0.000018506935 -720.138444993968 -0.000000131849 -720.138445037426 -0.000000043458 -720.138445143771 -0.000000106344 -720.138445163030 -0.000000019259 -720.138445163681 -0.000000000651 -720.138445163799 -0.000000000118 -720.138445163821 -0.000000000023 -720.138445163835 -0.000000000013 -720.138445164 19 7.168125437156e+02 -3.710598900169e+03 1.261060569175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 1.70D+02 5.22D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 7.10D+01 1.58D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 1.17D-01 2.96D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 4.42D-05 7.17D-04. 52 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 3.68D-09 5.70D-06. 4 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 2.06D-13 5.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.707 4.009 125.547 -1.976 3.409 102.037 171.266 15.610 221.666 -0.635 23.528 194.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1630.300S 2017-09-12T17:41:46.000+02:00 -18.78264 -18.75555 -18.74664 -14.03617 -14.01510 -13.98067 -13.97031 -10.02139 -10.01097 -9.93769 -9.93670 -9.92974 -9.89353 -9.89098 -0.99666 -0.91633 -0.91173 -0.90633 -0.81528 -0.80468 -0.80181 -0.70939 -0.67440 -0.61847 -0.58407 -0.55119 -0.53037 -0.50806 -0.49297 -0.48650 -0.46913 -0.44396 -0.43772 -0.42941 -0.41975 -0.41351 -0.40209 -0.39046 -0.37399 -0.35737 -0.35422 -0.34204 -0.32483 -0.32279 -0.30241 -0.30125 -0.29494 -0.26962 -0.25817 -0.24705 -0.22619 -0.21700 -0.20641 -0.19811 -0.17814 -0.04718 -0.01381 0.03672 0.05175 0.06078 0.07331 0.09586 0.10071 0.10439 0.11416 0.12752 0.12937 0.13710 0.14303 0.14474 0.16047 0.16825 0.17648 0.17850 0.18742 0.18903 0.19813 0.20440 0.21416 0.22278 0.23443 0.24003 0.24604 0.26250 0.28711 0.30591 0.32070 0.33150 0.33342 0.34558 0.35531 0.35676 0.37392 0.37772 0.39451 0.39607 0.41310 0.43130 0.44038 0.44962 0.46774 0.46927 0.47816 0.48626 0.49389 0.51111 0.51132 0.52842 0.53809 0.56031 0.58262 0.59174 0.60402 0.62245 0.62740 0.65520 0.68116 0.69553 0.71494 0.71886 0.76585 0.76994 0.78822 0.82230 0.84977 0.85997 0.87512 0.89560 0.90295 0.90555 0.91789 0.93318 0.94300 0.96271 0.97247 0.98218 1.00466 1.03446 1.04392 1.07136 1.09618 1.10451 1.12232 1.13880 1.14465 1.19683 1.22862 1.25787 1.31950 1.34423 1.36120 1.38580 1.42059 1.46735 1.56734 1.72034 1.73600 1.74324 22.38844 22.43709 22.49716 22.59043 22.62644 22.66706 22.68215 31.42499 31.48553 31.50008 31.54792 41.52438 41.53232 41.56629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.464080 -0.426286 -0.304301 -0.556047 -0.083798 -0.700442 -0.611407 -0.066212 -0.435474 -0.417416 -0.209285 -0.447105 0.158923 0.147610 0.258589 0.196578 0.270509 0.213723 0.200397 0.270225 0.160343 0.227317 0.330127 0.272882 0.270299 0.425600 0.338510 0.316453 0.354678 0.309093 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 O O O N N N N C C C C C C C -0.133953 -0.000687 -0.304301 -0.012866 -0.083798 -0.045479 0.052363 0.192377 0.031613 -0.003296 0.060940 -0.059445 0.158923 0.147610 0.00000 -1.46427433e+00 -2.18999907e-01 -2.01784460e-02 1.15706590e+02 4.00941210e+00 1.25546687e+02 -1.97576887e+00 3.40870475e+00 1.02037093e+02 -8.5127 -0.0009 -0.0007 0.0003 4.7169 11.0728 57.1469 85.8410 100.2878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.0551 85.8182 100.2842 125.0488 145.1094 166.0219 184.8245 193.1232 197.6704 221.6742 253.7754 275.6858 294.8929 310.0227 326.7378 363.0820 415.3861 416.8010 432.3919 450.8496 503.0514 513.6501 530.6994 561.7951 621.2895 634.1273 682.7294 697.1722 720.1302 787.3764 795.8473 813.4390 878.7037 888.3131 932.1720 946.5476 991.7113 1010.2112 1018.2843 1035.0550 1066.5250 1091.0245 1095.4442 1123.1757 1153.1285 1161.3813 1176.6825 1190.7462 1204.0779 1230.2529 1252.1440 1285.4962 1309.8588 1315.1491 1343.9585 1355.4691 1361.7804 1368.5711 1402.2025 1444.5977 1450.1613 1451.9059 1468.4270 1597.5663 1602.7659 1641.2745 1649.5979 1677.1888 2639.4677 2895.4934 2978.8112 2989.7797 3009.3068 3015.9427 3047.0623 3061.3888 3073.4215 3426.7004 3432.1406 3434.7483 3554.6189 3555.7305 3567.4812 3620.1498 5.2401 4.7095 4.5160 6.0682 5.2075 4.0941 3.8226 5.6671 1.2765 3.5021 3.1330 3.0049 2.3679 1.2529 2.7409 2.7782 1.9026 2.8189 1.3708 2.6831 2.0146 3.0446 1.8760 3.5806 2.8075 2.5192 1.6589 1.8225 3.2053 3.4100 2.0169 3.5459 2.2335 1.7119 2.4749 2.4897 2.3597 2.2528 1.4001 1.9449 1.9486 1.4134 2.0770 2.3116 2.3387 1.6981 1.2831 1.5294 1.5053 1.3860 1.3450 1.3371 1.3067 1.2156 1.3201 1.6333 2.0097 1.4564 1.4598 1.1186 1.3527 1.1250 1.1019 2.7561 1.3831 1.2972 1.0910 3.6068 1.0761 1.0677 1.0606 1.0629 1.0851 1.0892 1.1017 1.0879 1.0963 1.0541 1.0451 1.0461 1.0956 1.0662 1.0975 1.0911 0.0101 0.0204 0.0268 0.0559 0.0646 0.0665 0.0769 0.1245 0.0294 0.1014 0.1189 0.1346 0.1213 0.0710 0.1724 0.2158 0.1934 0.2885 0.1510 0.3213 0.3004 0.4733 0.3113 0.6658 0.6385 0.5969 0.4556 0.5219 0.9794 1.2456 0.7526 1.3824 1.0161 0.7959 1.2671 1.3142 1.3674 1.3546 0.8554 1.2277 1.3059 0.9912 1.4685 1.7182 1.8323 1.3495 1.0467 1.2776 1.2858 1.2359 1.2424 1.3019 1.3209 1.2387 1.4048 1.7680 2.1958 1.6072 1.6911 1.3753 1.6761 1.3972 1.3999 4.1444 2.0933 2.0589 1.7491 5.9777 4.4171 5.2740 5.5449 5.5979 5.7897 5.8372 6.0268 6.0075 6.1013 7.2927 7.2533 7.2712 8.1563 7.9424 8.2299 8.4251 1.1910 0.4833 1.4304 0.5275 3.4491 5.6579 15.0895 9.6636 27.6642 21.2343 4.9688 33.6302 24.5154 102.1629 38.6956 2.3539 6.3318 7.1113 12.9670 4.7120 15.5356 18.6324 19.5787 2.7859 75.6206 77.4262 536.1526 108.4272 35.3189 4.9762 5.4312 32.3886 75.9004 182.5815 17.6938 13.0879 21.2591 65.8609 191.9679 44.1605 17.6847 41.0348 22.8258 34.6142 132.6623 50.9222 6.0822 21.9537 18.9110 2.3404 21.8612 25.0903 2.8945 1.0147 15.2953 8.0056 65.5065 11.0862 8.2999 13.2102 27.5088 11.8578 17.9796 74.4272 206.9649 44.4535 42.7581 314.3645 978.6184 71.6673 32.1199 20.3166 4.8070 60.3899 39.9405 6.7450 14.8146 105.6039 0.2487 8.0102 1.6164 5.6310 20.6656 32.1495 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 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