Gaussian 09 GINC-KIMIK2151 CBGUSER 000153052 EM64L-G09RevD.01 1-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 280.1967999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:40O1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17157.inp" -scrdir="/scratch/" chk=000153052.chk nprocshared=12 mem=21GB #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 000153052 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 6 5 7 9 6 8 10 8 23 24 25 26 11 27 28 12 29 30 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.237 1.2369 1.317 1.4705 1.4638 1.3208 1.4588 1.4696 1.5258 1.0987 1.1012 1.1011 1.0989 1.4914 1.1001 1.101 1.5056 1.0997 1.1008 1.395 1.395 1.388 1.3879 1.3949 1.087 1.3948 1.0865 1.3948 1.0868 1.3949 1.0862 1.3946 1.0861 1.3947 1.0861 1.395 1.0861 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 7 6 6 8 1 2 3 3 3 8 8 23 4 4 4 7 7 25 3 3 3 11 11 27 4 4 4 12 12 29 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 9 9 8 10 10 3 4 8 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 113.9512 112.0733 109.5214 114.4798 111.4954 109.8433 111.2933 111.0623 110.1669 111.3654 110.5918 112.3955 106.9192 105.2038 110.1635 110.7496 111.5304 106.8657 112.0556 105.2784 112.3926 110.8274 111.9693 106.6841 110.5117 104.0064 111.8728 111.095 112.0612 106.7523 110.4787 104.1888 120.0005 120.0084 119.991 119.4889 119.5022 121.0089 120.0052 120.7801 119.2145 119.5003 121.1482 119.3514 119.9988 120.8712 119.1293 119.4872 121.2501 119.2618 119.9978 119.9956 120.0066 119.9965 120.0039 119.9995 119.9979 120.0159 119.9861 120.0034 120.0091 119.9875 120.0093 119.9989 119.9918 120.0037 120.0015 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 9 5 5 5 9 9 9 5 5 5 7 7 7 8 10 6 6 6 10 10 10 6 6 6 8 8 8 3 3 3 23 23 23 24 24 24 3 3 27 27 28 28 4 4 29 29 30 30 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 1 1 8 23 24 8 23 24 11 27 28 11 27 28 2 2 7 25 26 7 25 26 12 29 30 12 29 30 4 25 26 4 25 26 4 25 26 13 15 13 15 13 15 14 16 14 16 14 16 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 -84.9183 150.0032 142.4524 -92.1315 24.4714 -91.1227 34.2935 150.8964 -80.2785 160.4496 44.8113 152.2363 32.9644 -82.6739 -84.5364 150.0016 145.2238 27.2137 -89.6835 -88.4529 153.537 36.6398 -80.536 160.2701 44.1776 151.47 32.2761 -83.8163 179.2492 -60.3728 54.4571 54.4212 174.7992 -70.3709 -60.5289 59.8491 174.679 -89.9729 89.9917 31.6912 -148.3441 144.1426 -35.8928 -89.9786 89.9983 31.7478 -148.2754 144.4328 -35.5903 179.9795 0.1343 0.0149 -179.8303 -179.9743 0.3349 -0.0097 -179.7005 179.9888 0.1341 0.0124 -179.8424 -179.9878 0.3666 -0.0113 -179.657 -0.0105 -179.9646 179.8372 -0.117 -0.01 -179.9638 179.8474 -0.1064 0.0001 -179.926 179.6962 -0.2298 0.0078 -179.9195 179.6606 -0.2667 0.0009 179.9982 179.955 -0.0477 0.0067 -179.9996 179.9605 -0.0458 0.0043 -179.993 179.9304 -0.0669 -0.0056 -179.9993 179.9217 -0.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11701 LenP2D= 36698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.69D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00285 0.00528 0.00699 0.00814 0.00953 0.01094 0.01249 0.01464 0.01754 0.01832 0.02149 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02161 0.02164 0.02176 0.02185 0.02199 0.02219 0.02267 0.02317 0.02727 0.03817 0.04385 0.05190 0.05468 0.05532 0.05841 0.06442 0.06586 0.06865 0.09328 0.09446 0.10164 0.10493 0.12723 0.13039 0.13450 0.14117 0.15909 0.15977 0.15994 0.15999 0.16000 0.16001 0.16006 0.16008 0.16027 0.16055 0.21253 0.21990 0.21995 0.22002 0.22038 0.22248 0.23046 0.23436 0.23662 0.23713 0.24400 0.24837 0.25134 0.26375 0.28907 0.30179 0.31578 0.32545 0.33121 0.33571 0.33599 0.33661 0.33776 0.33829 0.33963 0.33983 0.34275 0.34605 0.35123 0.35224 0.35264 0.35267 0.35268 0.35271 0.35274 0.35275 0.35289 0.35365 0.36443 0.37562 0.38263 0.42120 0.42269 0.42461 0.42963 0.43224 0.44122 0.46464 0.46489 0.46507 0.46624 0.46908 0.47102 0.47747 0.48609 0.53147 0.56850 0.76958 0.87411 RFO step: Lambda=-1.19893707D-07. 1 2 0.00113383 0.00000035 0.00000025 0.00000011 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.42738 2.42770 2.63124 2.78961 2.79170 2.63039 2.79164 2.79097 2.94785 2.08361 2.08812 2.08832 2.08314 2.88686 2.08966 2.08921 2.88599 2.09043 2.08971 2.67535 2.68195 2.67523 2.68223 2.67402 2.07359 2.67387 2.07348 2.66734 2.07307 2.66746 2.07316 2.67076 2.07114 2.67070 2.07109 2.67574 2.07043 2.67587 2.07045 2.07047 2.07043 2.13970 1.99997 2.14340 2.13751 2.00163 2.14374 1.99945 1.99759 1.96356 1.88530 1.87862 1.92307 1.89390 1.91881 1.95888 1.88156 1.88348 1.89486 1.92679 1.91767 1.98582 1.90300 1.83450 1.92169 1.92608 1.88881 1.98769 1.90475 1.83239 1.92065 1.92724 1.88699 2.10926 2.09500 2.07877 2.10763 2.09702 2.07828 2.10361 2.08690 2.09267 2.10415 2.08707 2.09196 2.10239 2.08498 2.09581 2.10255 2.08467 2.09596 2.09560 2.09260 2.09497 2.09544 2.09283 2.09490 2.09718 2.09221 2.09378 2.09715 2.09211 2.09390 2.08882 2.09771 2.09665 2.08880 2.09790 2.09649 -0.04175 3.11654 1.54985 -2.60688 -0.53573 -1.60982 0.51664 2.58779 -1.86071 2.27009 0.24842 1.29763 -0.85476 -2.87643 -0.04055 3.12730 1.49935 -0.58653 -2.65694 -1.67063 2.52667 0.45627 -1.91801 2.21150 0.19220 1.24994 -0.90373 -2.92303 2.97978 -1.22531 0.87778 0.87491 2.95300 -1.22709 -1.22673 0.85136 2.95445 -2.11873 1.04196 0.02344 -3.09906 2.10744 -1.01507 -2.14430 1.02154 0.00072 -3.11663 2.08252 -1.03482 -3.12077 0.02157 0.00191 -3.13894 3.12302 -0.01853 0.00019 -3.14137 -3.11438 0.02669 0.00322 -3.13890 3.11760 -0.02175 -0.00015 -3.13950 -0.00258 3.13289 3.13827 -0.00945 -0.00413 3.13208 3.13799 -0.00899 -0.00162 -3.13806 3.13994 0.00350 -0.00202 -3.13683 3.13732 0.00251 0.00112 3.13908 -3.13433 0.00362 0.00192 3.13923 -3.13428 0.00302 0.00096 -3.13699 3.13739 -0.00056 0.00113 -3.13618 3.13593 -0.00137 -0.00008 0.00004 0.00016 0.00003 -0.00002 0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00008 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00020 0.00000 -0.00001 0.00010 -0.00005 0.00004 0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00004 0.00002 0.00003 -0.00005 -0.00006 -0.00004 -0.00007 0.00005 0.00002 0.00005 -0.00002 -0.00003 0.00005 0.00003 0.00005 -0.00008 -0.00004 -0.00001 -0.00003 0.00004 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0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00054 -0.00040 0.00159 0.00164 0.00171 0.00144 0.00149 0.00156 -0.00035 -0.00031 -0.00025 -0.00021 -0.00017 -0.00011 0.00128 0.00075 -0.00098 -0.00093 -0.00097 -0.00040 -0.00034 -0.00039 0.00041 0.00038 0.00038 -0.00013 -0.00016 -0.00016 0.00039 0.00041 0.00042 0.00028 0.00030 0.00030 0.00026 0.00028 0.00028 0.00000 0.00009 -0.00007 0.00002 -0.00018 -0.00009 -0.00021 -0.00022 -0.00016 -0.00016 -0.00021 -0.00021 0.00004 0.00001 -0.00005 -0.00007 -0.00006 0.00001 0.00003 0.00010 0.00008 0.00006 0.00008 0.00007 -0.00007 -0.00004 -0.00007 -0.00004 0.00002 0.00003 0.00004 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00006 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00002 0.00001 -0.00006 -0.00003 -0.00005 -0.00001 -0.00006 -0.00004 -0.00005 -0.00003 0.00008 0.00004 0.00007 0.00004 -0.00020 0.00009 0.00052 -0.00004 -0.00009 0.00005 -0.00018 0.00000 0.00014 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00002 -0.00005 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00004 0.00011 0.00001 0.00015 -0.00014 -0.00003 -0.00008 -0.00010 0.00015 -0.00005 0.00005 -0.00006 0.00001 0.00003 0.00009 0.00002 -0.00014 0.00000 0.00001 0.00012 -0.00007 0.00004 -0.00006 -0.00002 -0.00001 0.00003 -0.00006 0.00005 0.00001 0.00000 -0.00003 -0.00008 0.00005 0.00002 -0.00012 0.00008 0.00003 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00057 -0.00009 0.00171 0.00181 0.00188 0.00119 0.00129 0.00136 -0.00063 -0.00058 -0.00055 -0.00015 -0.00010 -0.00007 0.00136 0.00057 -0.00108 -0.00098 -0.00104 -0.00022 -0.00012 -0.00018 0.00043 0.00045 0.00048 -0.00037 -0.00035 -0.00032 0.00050 0.00054 0.00046 0.00034 0.00038 0.00030 0.00034 0.00038 0.00030 -0.00004 -0.00001 -0.00010 -0.00007 -0.00016 -0.00013 -0.00029 -0.00023 -0.00034 -0.00028 -0.00037 -0.00031 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00005 0.00016 0.00023 0.00010 0.00017 -0.00015 -0.00015 -0.00009 -0.00009 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00009 -0.00008 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00007 -0.00004 -0.00008 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00009 0.00005 0.00010 0.00006 2.42718 2.42778 2.63176 2.78958 2.79161 2.63044 2.79146 2.79097 2.94799 2.08360 2.08812 2.08833 2.08311 2.88688 2.08962 2.08925 2.88594 2.09044 2.08969 2.67536 2.68190 2.67519 2.68225 2.67403 2.07358 2.67384 2.07348 2.66732 2.07305 2.66744 2.07315 2.67075 2.07114 2.67068 2.07108 2.67573 2.07042 2.67588 2.07045 2.07046 2.07042 2.13961 1.99993 2.14351 2.13751 2.00178 2.14360 1.99942 1.99751 1.96346 1.88545 1.87857 1.92312 1.89384 1.91883 1.95892 1.88164 1.88350 1.89472 1.92679 1.91768 1.98594 1.90292 1.83454 1.92163 1.92607 1.88880 1.98771 1.90468 1.83244 1.92066 1.92724 1.88696 2.10919 2.09505 2.07880 2.10751 2.09710 2.07832 2.10359 2.08688 2.09272 2.10414 2.08704 2.09201 2.10239 2.08498 2.09582 2.10252 2.08465 2.09602 2.09560 2.09261 2.09497 2.09543 2.09286 2.09488 2.09718 2.09224 2.09375 2.09715 2.09212 2.09390 2.08883 2.09773 2.09662 2.08881 2.09789 2.09648 -0.04232 3.11645 1.55156 -2.60507 -0.53385 -1.60862 0.51793 2.58915 -1.86134 2.26952 0.24787 1.29748 -0.85485 -2.87650 -0.03919 3.12787 1.49827 -0.58751 -2.65798 -1.67085 2.52656 0.45608 -1.91758 2.21195 0.19268 1.24958 -0.90408 -2.92335 2.98029 -1.22477 0.87824 0.87525 2.95338 -1.22679 -1.22639 0.85173 2.95475 -2.11877 1.04195 0.02334 -3.09913 2.10727 -1.01520 -2.14458 1.02132 0.00037 -3.11691 2.08215 -1.03513 -3.12076 0.02160 0.00188 -3.13894 3.12300 -0.01852 0.00019 -3.14132 -3.11422 0.02691 0.00332 -3.13873 3.11745 -0.02191 -0.00024 -3.13959 -0.00256 3.13289 3.13826 -0.00948 -0.00415 3.13207 3.13791 -0.00907 -0.00160 -3.13806 3.13991 0.00345 -0.00202 -3.13684 3.13732 0.00249 0.00114 3.13908 -3.13430 0.00364 0.00185 3.13919 -3.13436 0.00298 0.00093 -3.13701 3.13738 -0.00056 0.00121 -3.13613 3.13603 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000018 0.004295 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.626372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 6 5 7 9 6 8 10 8 23 24 25 26 11 27 28 12 29 30 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.2845 1.2847 1.3924 1.4762 1.4773 1.3919 1.4773 1.4769 1.5599 1.1026 1.105 1.1051 1.1024 1.5277 1.1058 1.1056 1.5272 1.1062 1.1058 1.4157 1.4192 1.4157 1.4194 1.415 1.0973 1.4149 1.0972 1.4115 1.097 1.4116 1.0971 1.4133 1.096 1.4133 1.096 1.4159 1.0956 1.416 1.0956 1.0956 1.0956 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 7 6 6 8 1 2 3 3 3 8 8 23 4 4 4 7 7 25 3 3 3 11 11 27 4 4 4 12 12 29 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 9 9 8 10 10 3 4 8 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 122.5955 114.5896 122.8076 122.4701 114.6847 122.8272 114.5599 114.4537 112.5036 108.0199 107.6369 110.1838 108.5124 109.9399 112.2357 107.8053 107.9155 108.5674 110.3972 109.8742 113.7791 109.0337 105.109 110.1046 110.3564 108.2211 113.886 109.1341 104.9883 110.045 110.4229 108.1166 120.8519 120.0344 119.1048 120.7585 120.1503 119.0769 120.528 119.5707 119.9013 120.5587 119.5806 119.8607 120.4579 119.4607 120.0813 120.467 119.443 120.0899 120.0689 119.8974 120.0328 120.0598 119.9105 120.0289 120.1598 119.8746 119.965 120.158 119.8691 119.9717 119.6805 120.1901 120.1291 119.6792 120.2006 120.1197 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 9 5 5 5 9 9 9 5 5 5 7 7 7 8 10 6 6 6 10 10 10 6 6 6 8 8 8 3 3 3 23 23 23 24 24 24 3 3 27 27 28 28 4 4 29 29 30 30 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 1 1 8 23 24 8 23 24 11 27 28 11 27 28 2 2 7 25 26 7 25 26 12 29 30 12 29 30 4 25 26 4 25 26 4 25 26 13 15 13 15 13 15 14 16 14 16 14 16 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 -2.3922 178.5648 88.7996 -149.3635 -30.6952 -92.2358 29.6012 148.2694 -106.6106 130.0667 14.2334 74.3487 -48.974 -164.8074 -2.3234 179.1809 85.9063 -33.6057 -152.2313 -95.7203 144.7677 26.1421 -109.8939 126.7096 11.0124 71.6164 -51.7801 -167.4773 170.729 -70.2053 50.2931 50.1286 169.1943 -70.3073 -70.2866 48.7791 169.2775 -121.394 59.6997 1.3431 -177.5632 120.7472 -58.1591 -122.8592 58.5302 0.041 -178.5697 119.3198 -59.2909 -178.8069 1.2357 0.1094 -179.8479 178.9361 -1.0619 0.0107 -179.9873 -178.4408 1.5291 0.1846 -179.8455 178.6253 -1.2464 -0.0087 -179.8803 -0.1476 179.5012 179.8096 -0.5416 -0.2366 179.455 179.7936 -0.5149 -0.0929 -179.7975 179.905 0.2005 -0.1157 -179.7271 179.7552 0.1437 0.0644 179.8558 -179.5839 0.2075 0.1103 179.8644 -179.5809 0.1732 0.0551 -179.7364 179.7594 -0.0321 0.0647 -179.6897 179.6757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.798430 3.444044 7.888475 3.443308 6.573707 2.180719 8.473868 2.182316 7.895288 1.095624 4.887057 6.482199 7.649370 6.546313 5.345049 7.134882 5.939418 5.926696 4.803352 4.349135 8.596692 4.350104 6.334159 2.512872 9.535876 2.513155 8.608294 0.000000 0.2946532 0.2383493 0.1725181 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= 240 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12730 LenP2D= 40550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.64D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 250 250 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -988.030465396382 -988.141975903408 -0.111510507027 -988.069605717353 0.072370186055 -987.959542006762 0.110063710591 -988.383383605597 -0.423841598835 -988.405846696745 -0.022463091148 -988.409181111000 -0.003334414255 -988.409305410382 -0.000124299382 -988.409355658220 -0.000050247838 -988.409368107910 -0.000012449690 -988.409494838026 -0.000126730116 -988.409493998879 0.000000839146 -988.409495361281 -0.000001362402 -988.409495378395 -0.000000017114 -988.409495405940 -0.000000027545 -988.409495418469 -0.000000012529 -988.409495418623 -0.000000000155 -988.409495418675 -0.000000000052 -988.409495418686 -0.000000000011 -988.409495419 19 9.856894725229e+02 -5.632901985625e+03 1.994193149741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796870. IVT= 219846 IEndB= 219846 NGot= 2818572288 MDV= 2277262587 LenX= 2277262587 LenY= 2277196610 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68058869e-03 2.39699488e+00 -1.38391265e-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 31 32 33 34 35 36 37 38 39 40 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007805446 -0.066425558 0.009672559 -0.006262969 -0.067428553 -0.002992148 0.047959417 0.069057572 -0.056616942 -0.040365387 0.076256904 0.044079896 -0.062398153 -0.001921707 0.063374567 0.060527026 -0.007088305 -0.058717385 0.018116640 -0.023633519 -0.012594046 -0.023174817 -0.021059482 0.016034005 -0.001573164 0.025161979 0.001024707 0.007063525 0.022391445 -0.000610722 0.003888785 -0.000167017 0.006160453 -0.020496719 -0.002240988 -0.013297966 0.002598226 0.000690420 -0.008500242 0.000059162 0.002819064 0.013099957 -0.005628018 -0.000566676 0.009161300 0.011388967 -0.001627784 -0.010051574 -0.000515266 0.001134075 -0.011935810 0.000690158 0.002678995 0.012855201 -0.009041362 -0.000617106 0.006664419 0.010110556 -0.001509673 -0.006977998 -0.012128354 0.000638533 -0.005077142 0.011888014 0.001202685 0.005072938 -0.000408382 0.008500949 0.001791573 -0.002477669 -0.003501627 0.000057453 0.002487862 -0.003329233 0.000444690 -0.000333610 0.008238755 -0.003408179 0.007714685 -0.005466285 -0.002728017 -0.001132620 -0.002825760 0.009276497 -0.007653484 -0.005081134 0.003301006 0.001276893 -0.004232905 -0.008606158 0.006656877 0.000255351 -0.002809706 -0.006775399 0.000615899 0.002671541 0.003103389 -0.001376368 0.005729986 -0.003131940 -0.002093124 -0.005677962 -0.000855186 0.000890793 -0.006504941 0.000880426 0.001635010 0.006382122 -0.005282971 -0.000389972 0.003804677 0.005446310 -0.000793640 -0.003576206 -0.006058234 0.000440848 -0.002737160 0.006031339 0.000767139 0.002760762 0.076256904 0.020535177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.539696954511 -988.539727040841 -0.000030086329 -988.539716995947 0.000010044894 -988.539727333357 -0.000010337410 -988.539727808789 -0.000000475432 -988.539727847358 -0.000000038569 -988.539727858753 -0.000000011395 -988.539727859914 -0.000000001161 -988.539727859979 -0.000000000065 -988.539727859925 0.000000000054 -988.539727860 10 9.838248319103e+02 -5.806947393249e+03 2.082464118827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796870. IVT= 219846 IEndB= 219846 NGot= 2818572288 MDV= 2277262587 LenX= 2277262587 LenY= 2277196610 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776181 -18.775896 -14.109744 -14.109386 -14.071809 -14.071246 -9.959364 -9.958731 -9.951260 -9.950513 -9.936117 -9.935058 -9.926581 -9.926071 -9.925687 -9.925492 -9.925037 -9.925025 -9.924563 -9.923975 -9.923094 -9.921893 -1.040536 -1.039742 -0.888130 -0.880560 -0.796712 -0.795504 -0.733111 -0.720177 -0.716674 -0.693790 -0.692376 -0.661667 -0.655837 -0.646877 -0.566291 -0.565115 -0.561815 -0.553401 -0.527347 -0.521412 -0.486565 -0.480355 -0.470164 -0.459221 -0.455990 -0.445278 -0.434986 -0.434141 -0.419658 -0.419409 -0.411612 -0.402315 -0.393226 -0.390718 -0.390330 -0.380541 -0.378837 -0.372085 -0.370864 -0.355309 -0.347151 -0.340045 -0.330821 -0.326750 -0.323282 -0.321220 -0.319149 -0.314619 -0.313331 -0.249582 -0.248743 -0.243949 -0.243052 -0.236901 -0.221877 -0.187691 -0.186452 -0.096369 -0.089698 -0.062349 -0.060128 -0.058602 -0.052524 0.053687 0.061993 0.067395 0.070006 0.077630 0.085332 0.085818 0.097767 0.102524 0.102705 0.103814 0.111247 0.111608 0.120195 0.124287 0.124724 0.130780 0.131254 0.138788 0.144689 0.148324 0.152902 0.159427 0.162382 0.166903 0.171436 0.190591 0.191824 0.199134 0.208432 0.212362 0.217123 0.221914 0.229547 0.241223 0.247885 0.250724 0.259294 0.264806 0.266142 0.272883 0.278724 0.290263 0.291124 0.308075 0.309178 0.317622 0.325817 0.326616 0.332390 0.343049 0.347251 0.350505 0.356101 0.356947 0.361263 0.363578 0.370895 0.372036 0.377616 0.380313 0.387355 0.398120 0.401136 0.404078 0.414210 0.416816 0.423908 0.429388 0.433745 0.450017 0.454816 0.459696 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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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 31 32 33 34 35 36 37 38 39 40 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.260936 -0.260785 -0.052415 -0.049999 0.049869 0.048079 -0.389167 -0.389256 -0.558866 -0.559771 0.474897 0.480860 -0.402157 -0.408319 -0.367349 -0.369016 -0.230901 -0.230131 -0.222465 -0.223681 -0.243274 -0.243130 0.244082 0.282003 0.279685 0.245222 0.225843 0.256358 0.226895 0.257183 0.239282 0.238228 0.256594 0.255833 0.231142 0.231876 0.234479 0.234978 0.233784 0.234446 0.00000 9.26471365e-02 3.26280815e+00 -3.75882473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2355 8.2932 -0.9554 8.3514 -124.2303 -154.3994 -127.7350 0.9922 13.9579 2.5788 11.2246 -18.9445 7.7199 0.9922 13.9579 2.5788 -0.6523 176.4979 -17.0245 3.3291 14.4532 -3.6025 5.1011 33.0901 -15.2252 -8.0123 -4246.8516 -3635.1380 -1417.2046 45.4325 504.1287 90.8889 106.4880 289.6342 134.1684 -1361.9652 -966.4504 -862.8143 46.6303 269.3701 -30.9082 0 -988.5397279 6.768E-9 3.207E-5 8.3452292,-14.0847688,5.7395397,0.7376867,10.3773661,1.9172501 C01 [X(C16H18N4O2)] 0.0926471 3.2628081 -0.3758825 @ -0.000021547 0.000071577 0.000019557 -0.000038689 -0.000025978 0.000007903 0.000088519 0.000182431 -0.000029010 -0.000050231 0.000016802 -0.000001474 -0.000050333 -0.000201525 0.000052225 0.000070540 0.000001866 0.000003258 0.000038979 0.000003078 0.000006594 0.000035342 0.000034311 -0.000060589 0.000003546 -0.000038606 -0.000026459 -0.000017761 -0.000014783 0.000026240 -0.000037920 0.000005987 -0.000020863 0.000005501 0.000019610 0.000008187 0.000006924 0.000013684 0.000005005 0.000009252 -0.000017574 -0.000020394 0.000022157 -0.000000505 0.000004845 0.000015884 0.000003526 0.000022229 -0.000013482 -0.000007207 -0.000006717 0.000004558 -0.000007370 0.000000742 -0.000001536 -0.000010265 0.000000596 -0.000004484 -0.000001113 -0.000006535 -0.000000758 -0.000002971 -0.000001945 -0.000016143 0.000013099 -0.000005788 -0.000005724 -0.000012592 0.000008525 -0.000005657 -0.000007990 -0.000001354 0.000004219 -0.000010711 0.000017411 0.000012189 -0.000012747 0.000002848 -0.000012080 -0.000016543 -0.000003861 -0.000012852 0.000008563 0.000001155 -0.000000781 0.000000203 -0.000001422 -0.000001027 0.000017167 0.000001899 -0.000007713 -0.000003513 -0.000000633 -0.000003520 -0.000004097 0.000007583 0.000003531 0.000005618 -0.000000885 -0.000006155 0.000006639 0.000004136 -0.000004269 -0.000005445 -0.000003325 -0.000001599 -0.000001872 -0.000000268 0.000003376 -0.000000536 -0.000004925 -0.000006249 0.000006561 0.000002305 0.000000310 -0.000010302 -0.000002887 -0.000004317 0.000003523 -0.000003908 280.1967999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:40O1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000153052 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:40O1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14095.inp" -scrdir="/scratch/" chk=000153052-Freq.chk nprocshared=8 mem=21GB #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 000153052 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000207 0.000053 0.087540 0.027380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.823393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.1186742905 256 600 256 79 79 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 40 40 40 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 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:40O1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.099807 0.000000 2.252896 4.515846 0.000000 4.559449 2.251309 3.822886 0.000000 1.284513 4.849860 1.392395 4.722370 0.000000 4.870208 1.284681 4.700425 1.391943 5.358970 0.000000 2.723041 3.319932 1.476200 2.521869 2.516445 3.338463 0.000000 3.376302 2.718361 2.524937 1.477272 3.369493 2.515491 1.559936 0.000000 3.572690 5.816994 1.477306 4.695458 2.415179 5.792407 2.593221 3.466462 0.000000 5.869594 3.572277 4.718253 1.476918 5.828657 2.415758 3.494158 2.594064 5.233284 0.000000 4.488518 6.187881 2.517168 4.709857 3.422359 5.978120 3.305747 3.527561 1.527661 4.995757 0.000000 6.230289 4.514527 4.707667 2.517986 5.990251 3.451918 3.554519 3.284087 4.953901 1.527201 4.874944 0.000000 5.744868 6.828638 3.624283 4.996379 4.726105 6.362365 4.045921 4.142174 2.560521 4.857396 1.415733 4.492495 0.000000 6.916169 5.774920 5.061368 3.633792 6.429541 4.753189 4.236037 4.045856 4.887277 2.558878 4.550423 1.415670 3.783625 0.000000 4.523790 6.370197 3.113019 5.095449 3.580390 6.287238 3.970607 3.806182 2.553099 5.523605 1.419228 5.752432 2.443999 5.527498 0.000000 6.357698 4.565857 5.009930 3.107178 6.226558 3.630287 3.757689 3.921266 5.389026 2.554308 5.676085 1.419376 5.414072 2.443723 6.679089 0.000000 6.789219 7.564279 4.819598 5.614800 5.830312 6.999490 5.156208 4.890168 3.862175 5.273363 2.458010 5.090302 1.415032 4.216773 2.824915 6.222923 0.000000 7.644116 6.833788 5.659586 4.829513 7.048830 5.870064 4.975033 5.146857 5.270623 3.861009 5.109453 2.458260 4.195517 1.414949 6.283605 2.824941 4.738000 0.000000 5.787652 7.148609 4.443608 5.699343 4.942609 6.927249 5.093109 4.604620 3.854014 5.889943 2.457116 6.228301 2.823418 5.831358 1.411493 7.347580 2.446241 6.657414 0.000000 7.137205 5.842523 5.608690 4.442208 6.859032 4.999505 4.569144 5.044675 5.735022 3.854767 6.130287 2.457414 5.707623 2.823162 7.313956 1.411560 6.586143 2.446262 8.016446 0.000000 6.810179 7.712449 5.154232 5.941796 5.922470 7.264218 5.603791 5.094900 4.369792 5.776758 2.842295 5.935841 2.450261 5.257397 2.450597 7.147623 1.413304 5.985535 1.415938 7.697461 0.000000 7.746454 6.865170 5.913165 5.159465 7.249554 5.974527 5.122112 5.573000 5.682466 4.369585 5.878525 2.842628 5.171455 2.450052 7.139663 2.450695 5.938208 1.413274 7.712058 1.416010 7.187125 0.000000 3.713439 3.911612 2.098072 2.715403 3.344180 3.635362 1.102596 2.199095 2.688791 3.264582 3.394410 2.864910 3.786218 3.447740 4.369926 2.930367 4.964663 3.999295 5.419492 3.557452 5.674221 4.048733 0.000000 2.373871 2.851814 2.094898 2.846236 2.630533 3.195049 1.104984 2.179215 3.419705 4.023519 4.323568 4.151766 5.132531 5.044226 4.895473 4.049708 6.258501 5.729801 6.061188 4.871158 6.663520 5.656138 1.807680 0.000000 2.933116 2.398359 2.850325 2.098083 3.237004 2.644652 2.180013 1.105091 3.993353 3.409267 4.084082 4.309040 4.914354 5.122195 4.029422 4.880011 5.584365 6.250072 4.819036 6.048204 5.544671 6.653476 3.090727 2.422462 0.000000 3.982141 3.723144 2.724485 2.097474 3.679867 3.351327 2.201642 1.102353 3.226361 2.674331 2.826724 3.313775 3.305804 3.712567 3.018526 4.261549 3.875898 4.868434 3.629786 5.294996 4.020276 5.554877 2.611805 3.091900 1.806841 0.000000 4.259873 6.120823 2.114411 4.868671 3.200491 5.966304 2.808432 3.882101 1.105797 5.214564 2.172066 4.618708 2.639852 4.450304 3.462927 4.882454 4.052107 4.569108 4.628142 4.987336 4.865965 4.838780 2.466686 3.596796 4.600852 3.712557 0.000000 3.648081 6.572968 2.063040 5.679580 2.370848 6.698129 3.437369 4.370056 1.105562 6.310151 2.175093 6.049151 3.286352 5.963463 2.849252 6.416858 4.493871 6.259283 4.181809 6.688771 4.855130 6.616059 3.647414 4.073530 4.715487 4.169946 1.791532 0.000000 6.201472 4.243915 4.942861 2.115661 6.044922 3.183142 3.951947 2.828318 5.276346 1.106208 4.719780 2.171211 4.467957 2.636337 5.080411 3.463674 4.610118 4.048731 5.203488 4.627852 4.981751 4.863997 3.814583 4.654678 3.576088 2.488833 5.372830 6.340424 0.000000 6.611084 3.641612 5.686349 2.061287 6.721425 2.362994 4.371884 3.441486 6.300143 1.105826 6.094565 2.175732 5.941977 3.277616 6.566127 2.859554 6.282485 4.486568 6.873070 4.188132 6.741512 4.854151 4.169090 4.710640 4.073693 3.655689 6.262794 7.367447 1.790895 0.000000 6.092243 7.012350 3.856153 5.130659 5.082313 6.468365 4.116543 4.458150 2.763937 4.853841 2.177529 4.151148 1.097297 3.308858 3.438747 4.899464 2.180471 3.392065 3.920713 4.954556 3.443475 4.279148 3.575941 5.157349 5.366653 3.787554 2.379105 3.537612 4.634258 5.911189 0.000000 7.135325 6.111869 5.256683 3.869685 6.588075 5.096279 4.593159 4.140014 4.966405 2.761843 4.293025 2.177534 3.391461 1.097241 5.091132 3.438602 3.481184 2.179913 5.150634 3.920400 4.431772 3.442973 3.985109 5.514124 5.149484 3.541367 4.702612 6.022449 2.374313 3.523834 3.153774 0.000000 3.848505 6.198836 2.954834 5.301925 2.982255 6.337403 3.982846 3.889886 2.748142 5.988908 2.179251 6.338880 3.437176 6.309904 1.097021 7.155103 3.921935 7.099053 2.178994 7.856088 3.444960 7.833957 4.608465 4.728691 3.838981 3.334927 3.816439 2.778771 5.647125 6.988498 4.343629 5.965173 0.000000 6.144887 3.887553 5.170779 2.940729 6.234345 3.035646 3.783211 3.920603 5.819209 2.750183 6.238196 2.179230 6.178796 3.436903 7.136089 1.097068 7.025417 3.922004 7.877585 2.179184 7.831045 3.445162 3.166999 3.787184 4.712183 4.507544 5.414798 6.803754 3.818623 2.797029 5.759969 4.343538 7.472149 0.000000 7.767870 8.248219 5.724805 6.167084 6.818832 7.551625 5.924076 5.648334 4.738330 5.577852 3.448495 5.240136 2.179358 4.141011 3.920894 6.384999 1.096002 4.488229 3.440851 6.615271 2.179258 5.784868 5.577266 7.027071 6.428421 4.652538 4.733646 5.398513 4.882648 6.513329 2.508360 3.330323 5.017910 7.285870 0.000000 8.353562 7.812314 6.250744 5.737588 7.634580 6.855702 5.762735 5.925621 5.625496 4.736726 5.298536 3.448696 4.169669 2.179400 6.467607 3.920889 4.521622 1.095971 6.700043 3.440829 5.849172 2.179164 4.816614 6.598825 7.020848 5.491623 4.907687 6.540399 4.729430 5.387878 3.314616 2.507777 7.377749 5.017943 4.055186 0.000000 6.161171 7.559444 5.156515 6.301847 5.432431 7.430726 5.826098 5.203236 4.727562 6.581842 3.447915 7.094497 3.919035 6.779682 2.175616 8.238747 3.439625 7.681466 1.095624 8.992816 2.180589 8.745806 6.284744 6.712576 5.211741 4.283802 5.595085 4.934500 5.844880 7.496700 5.016331 6.056591 2.507088 8.696972 4.347256 7.738184 0.000000 7.514061 6.221909 6.168050 5.152331 7.320311 5.495095 5.130459 5.767684 6.381013 4.728681 6.961114 3.448157 6.632509 3.918789 8.168430 2.175628 7.591681 3.439699 8.962655 1.095638 8.708596 2.180737 4.154657 5.231190 6.699725 6.153542 5.583369 7.255609 5.595364 4.943904 5.844048 5.016030 8.634011 2.507234 7.642765 4.347297 9.936751 0.000000 7.798285 8.485486 6.219779 6.686659 6.956902 7.980572 6.605082 5.958617 5.465398 6.400446 3.937938 6.633545 3.444174 5.886946 3.443292 7.919235 2.180652 6.626765 2.182371 8.482534 1.095647 7.911321 6.670826 7.658189 6.364120 4.862803 5.941563 5.928080 5.490573 7.280721 4.349616 4.944489 4.349984 8.620892 2.512819 6.396502 2.513131 9.526087 0.000000 8.516643 7.859022 6.652333 6.225655 7.958898 7.012625 5.984918 6.573214 6.295614 5.465149 6.562926 3.938246 5.798430 3.444043 7.888475 3.443308 6.573707 2.180719 8.473868 2.182316 7.895288 1.095624 4.887057 6.482199 7.649370 6.546313 5.345049 7.134882 5.939418 5.926696 4.803352 4.349136 8.596691 4.350105 6.334160 2.512872 9.535876 2.513156 8.608294 0.000000 C16H18N4O2 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 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:40O1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946532 0.2383493 0.1725181 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= 14196 NPrTT= 72906 LenC2= 12730 LenP2D= 40550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.64D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 247 248 248 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -988.141166698945 -987.573140647395 0.568026051550 -988.268783176006 -0.695642528610 -988.495382281394 -0.226599105389 -988.443310519936 0.052071761458 -988.536317517115 -0.093006997179 -988.539322073304 -0.003004556189 -988.539352291162 -0.000030217858 -988.539522292823 -0.000170001661 -988.539525665570 -0.000003372747 -988.539716999722 -0.000191334152 -988.539715489101 0.000001510621 -988.539717367536 -0.000001878435 -988.539717512891 -0.000000145355 -988.539717695028 -0.000000182137 -988.539717700134 -0.000000005106 -988.539717701038 -0.000000000904 -988.539717701271 -0.000000000233 -988.539717701303 -0.000000000032 -988.539717701 19 9.838248845718e+02 -5.806947649951e+03 2.082464373387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796270. IVT= 219246 IEndB= 219246 NGot= 2818572288 MDV= 2277263187 LenX= 2277263187 LenY= 2277197210 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588856. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.47D+02 1.25D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 5.84D+02 5.70D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.05D+00 1.15D-01. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.27D-03 2.75D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.58D-07 4.34D-05. 8 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.95D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.57D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.120 2.089 245.681 -27.736 1.386 170.264 308.256 8.524 562.972 -71.251 4.101 325.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3371.800S Fri Sep 1 13:39:43 2017 -18.77618 -18.77589 -14.10975 -14.10939 -14.07180 -14.07126 -9.95936 -9.95873 -9.95126 -9.95052 -9.93610 -9.93507 -9.92658 -9.92606 -9.92568 -9.92548 -9.92503 -9.92502 -9.92456 -9.92398 -9.92308 -9.92190 -1.04053 -1.03974 -0.88813 -0.88056 -0.79671 -0.79550 -0.73311 -0.72017 -0.71667 -0.69379 -0.69238 -0.66167 -0.65584 -0.64688 -0.56628 -0.56511 -0.56181 -0.55340 -0.52735 -0.52141 -0.48656 -0.48035 -0.47016 -0.45922 -0.45599 -0.44528 -0.43498 -0.43414 -0.41966 -0.41941 -0.41161 -0.40231 -0.39322 -0.39072 -0.39033 -0.38053 -0.37884 -0.37209 -0.37086 -0.35531 -0.34715 -0.34004 -0.33082 -0.32675 -0.32328 -0.32122 -0.31915 -0.31462 -0.31333 -0.24958 -0.24874 -0.24395 -0.24305 -0.23690 -0.22188 -0.18769 -0.18645 -0.09637 -0.08969 -0.06235 -0.06013 -0.05859 -0.05252 0.05371 0.06199 0.06740 0.07002 0.07763 0.08533 0.08582 0.09773 0.10252 0.10268 0.10380 0.11126 0.11161 0.12019 0.12429 0.12474 0.13079 0.13125 0.13883 0.14469 0.14833 0.15291 0.15942 0.16243 0.16691 0.17143 0.19058 0.19182 0.19911 0.20844 0.21237 0.21713 0.22192 0.22954 0.24121 0.24789 0.25073 0.25929 0.26483 0.26616 0.27288 0.27872 0.29027 0.29112 0.30806 0.30919 0.31763 0.32583 0.32662 0.33241 0.34306 0.34724 0.35050 0.35610 0.35693 0.36127 0.36360 0.37094 0.37205 0.37760 0.38032 0.38735 0.39811 0.40113 0.40407 0.41420 0.41683 0.42391 0.42941 0.43375 0.45002 0.45482 0.45970 0.47001 0.47240 0.47428 0.48424 0.49450 0.50406 0.50825 0.53076 0.53109 0.53606 0.57345 0.58098 0.58334 0.59406 0.60107 0.60956 0.61505 0.61636 0.63139 0.64632 0.65196 0.66698 0.67574 0.68663 0.69633 0.70617 0.70753 0.71208 0.73494 0.74972 0.76223 0.78584 0.81300 0.85244 0.86577 0.87810 0.88678 0.88947 0.89692 0.90425 0.92026 0.92474 0.93003 0.93668 0.97002 0.97211 0.99739 1.01364 1.02148 1.02947 1.04400 1.05001 1.07751 1.08714 1.10779 1.12449 1.12945 1.14322 1.14757 1.14998 1.17447 1.20943 1.23706 1.24289 1.26564 1.29350 1.31071 1.34641 1.35796 1.38408 1.39921 1.48829 1.49171 1.50917 1.62686 1.69434 22.28200 22.29068 22.49375 22.50690 22.51365 22.53970 22.54408 22.57769 22.59790 22.63312 22.63408 22.65372 22.66309 22.66713 22.75661 22.76519 31.28975 31.31654 31.43978 31.46176 41.48831 41.49851 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 31 32 33 34 35 36 37 38 39 40 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.260907 -0.260773 -0.052454 -0.049924 0.049849 0.048007 -0.389140 -0.389585 -0.558744 -0.559675 0.475011 0.481258 -0.402033 -0.408427 -0.367689 -0.369301 -0.230789 -0.230068 -0.222392 -0.223611 -0.243384 -0.243207 0.244063 0.282011 0.279739 0.245300 0.225842 0.256298 0.226865 0.257125 0.239249 0.238218 0.256721 0.255930 0.231094 0.231864 0.234446 0.234935 0.233822 0.234456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.260907 -0.260773 -0.052454 -0.049924 0.049849 0.048007 0.136933 0.135455 -0.076604 -0.075685 0.475011 0.481258 -0.162784 -0.170209 -0.110968 -0.113371 0.000306 0.001796 0.012053 0.011324 -0.009562 -0.008751 0.00000 -1.01649052e-01 -3.28419679e+00 2.70015533e-03 1.82119813e+02 2.08916362e+00 2.45681273e+02 -2.77362666e+01 1.38625674e+00 1.70264315e+02 -3.1472 -0.0005 -0.0005 0.0006 2.4843 8.3697 15.2481 16.9641 29.7206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6591 16.2941 29.3850 31.2687 42.4552 49.5817 51.8147 63.5301 68.2736 141.4023 141.8557 221.0248 233.9104 256.7858 260.4633 283.8562 319.0390 337.0831 353.7523 374.6065 380.2486 404.0302 404.2911 452.4546 454.0295 466.1730 487.5651 579.9473 582.0780 616.1669 616.5246 670.7540 673.6002 708.5474 708.8880 745.1490 761.6985 789.4546 808.2108 808.6260 822.3619 857.2612 861.6567 882.7816 901.9397 905.0318 936.5771 940.3957 967.8794 982.6270 983.2434 989.7587 990.0242 1001.1643 1001.5587 1011.0444 1024.3587 1026.7993 1035.1695 1080.7701 1090.3863 1119.6243 1151.6737 1173.1904 1173.9022 1187.1959 1189.8578 1204.0847 1207.6298 1233.9139 1270.1837 1274.3358 1312.4947 1315.8142 1318.8599 1328.9837 1329.5552 1342.6395 1353.2117 1358.0084 1362.1000 1366.8291 1386.6950 1387.5362 1438.4788 1441.5261 1443.3760 1449.1146 1453.4643 1454.8982 1484.3849 1484.4762 1594.6818 1594.8310 1612.7403 1613.1808 2996.5674 3000.5308 3014.9816 3024.7633 3057.1924 3061.1190 3084.1959 3104.6336 3117.5272 3118.3225 3122.8327 3123.2019 3135.1785 3135.6431 3147.0517 3147.4474 3164.9438 3165.2333 4.0495 6.4395 5.3000 5.4149 4.2368 4.7507 5.4419 5.3041 6.2887 6.0661 4.7805 3.6845 5.6917 4.2481 5.6162 4.6190 7.4681 3.7957 4.3459 2.2170 2.0234 2.8135 2.7992 3.8258 5.3551 3.8956 4.4315 5.2867 5.3527 6.2028 6.2099 2.7703 4.2254 1.7346 1.6942 1.5303 2.2213 2.0720 3.6647 3.5805 5.6481 1.2509 1.2444 4.5056 1.9592 1.7742 1.7710 1.7418 2.2231 1.3938 1.3944 5.8944 6.0604 1.3228 1.3224 5.2008 2.3605 2.2078 2.2049 1.6466 1.5641 1.8579 1.9425 1.0574 1.0587 1.1136 1.1165 3.0264 2.8270 2.9503 2.0015 1.7613 1.5909 1.4582 1.3225 1.7346 1.3997 1.5166 1.3502 2.4160 2.5752 1.3403 5.1538 4.5127 1.1527 1.7753 1.8752 1.2077 1.1445 1.1327 2.2023 2.2016 6.0316 6.0341 6.0056 5.9633 1.0591 1.0589 1.0583 1.0578 1.1025 1.1030 1.1031 1.1065 1.0873 1.0868 1.0877 1.0876 1.0912 1.0912 1.0958 1.0958 1.1013 1.1013 0.0005 0.0010 0.0027 0.0031 0.0045 0.0069 0.0086 0.0126 0.0173 0.0715 0.0567 0.1061 0.1835 0.1650 0.2245 0.2193 0.4479 0.2541 0.3204 0.1833 0.1724 0.2706 0.2696 0.4614 0.6504 0.4988 0.6207 1.0476 1.0685 1.3875 1.3907 0.7344 1.1296 0.5131 0.5016 0.5006 0.7593 0.7608 1.4104 1.3794 2.2505 0.5416 0.5443 2.0687 0.9391 0.8562 0.9153 0.9075 1.2270 0.7929 0.7943 3.4021 3.4998 0.7812 0.7816 3.1323 1.4593 1.3715 1.3920 1.1332 1.0956 1.3722 1.5180 0.8575 0.8596 0.9248 0.9313 2.5852 2.4291 2.6466 1.9026 1.6852 1.6147 1.4875 1.3554 1.8050 1.4578 1.6108 1.4568 2.6251 2.8150 1.4753 5.8390 5.1189 1.4053 2.1736 2.3017 1.4943 1.4246 1.4126 2.8590 2.8584 9.0372 9.0425 9.2031 9.1434 5.6031 5.6168 5.6678 5.7023 6.0712 6.0896 6.1820 6.2838 6.2260 6.2267 6.2499 6.2507 6.3193 6.3211 6.3943 6.3960 6.4999 6.5010 0.0065 0.0035 0.9702 0.9604 0.1860 0.5271 3.8199 3.6080 1.1172 1.6778 1.4828 2.4023 0.0768 0.5271 3.1652 9.8100 0.0104 1.5895 0.1515 1.4803 1.1332 0.1297 0.2106 0.3305 8.3134 16.1682 5.0013 0.7180 15.2758 2.3049 0.0005 4.9778 13.8139 63.7931 90.1411 48.3812 52.6009 8.7569 0.1145 10.2758 0.9107 0.4809 0.6595 85.8961 10.9211 51.5877 24.1340 26.0539 0.7147 0.0702 0.1350 1.2315 0.5062 0.5451 1.0483 4.7992 59.2231 4.6870 109.3744 17.2924 1.1120 5.6365 4.8619 0.3117 0.6284 0.2250 0.0164 5.7502 7.1012 10.5617 30.1098 27.6971 10.6778 23.6401 26.0557 140.6941 5.5251 34.5307 2.8186 91.3209 6.2089 3.1376 2.3134 1.4011 8.2624 13.5764 1.5938 11.7468 27.4206 33.3555 7.4233 12.6107 1.1862 1.0897 1.8249 2.4835 24.6018 23.0967 3.1696 15.6905 6.3991 6.4900 1.2822 1.8466 11.6104 2.0254 1.2419 1.4238 16.9216 2.0217 25.9021 33.1352 21.3549 19.1264 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.04 0.00 -0.03 0.05 0.04 -0.02 -0.04 -0.01 -0.02 0.05 -0.01 -0.01 -0.04 0.00 -0.02 0.05 0.02 -0.02 -0.03 0.00 -0.02 0.04 0.00 -0.02 -0.04 -0.01 -0.01 0.05 -0.02 -0.02 -0.04 -0.01 0.00 0.04 -0.02 0.10 -0.11 0.09 0.15 0.11 0.07 -0.11 0.01 -0.09 -0.11 -0.02 -0.10 0.12 -0.12 0.10 0.18 0.11 0.08 -0.10 0.00 -0.08 -0.09 -0.02 -0.09 0.02 -0.06 0.02 0.06 0.04 0.00 -0.01 -0.05 -0.03 -0.03 -0.05 0.04 -0.03 0.07 0.04 0.00 0.07 -0.04 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.01 0.06 -0.02 -0.01 0.05 -0.01 0.18 -0.15 0.15 0.24 0.16 0.13 -0.20 0.06 -0.17 -0.22 -0.06 -0.17 0.21 -0.17 0.18 0.29 0.15 0.15 -0.17 0.05 -0.14 -0.18 -0.07 -0.15 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